From b22928028bf0da9cbf8a74b8f01ae454965cf993 Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Thu, 10 Aug 2023 17:48:06 -0700 Subject: [PATCH 01/21] Work towards having tabulated Hartree-Fock wave functions in IntegratorXX. --- .../atomic_densities/SlaterAtomicShell.hpp | 102 ++++++++++++++++++ .../integratorxx/atomic_densities/k99l.cpp | 16 +++ 2 files changed, 118 insertions(+) create mode 100644 include/integratorxx/atomic_densities/SlaterAtomicShell.hpp create mode 100644 include/integratorxx/atomic_densities/k99l.cpp diff --git a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp new file mode 100644 index 0000000..2115dc1 --- /dev/null +++ b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp @@ -0,0 +1,102 @@ +#pragma once +#include +#include + +class SlaterTypeAtomicShell { + /// Angular momentum + int angular_momentum; + /// Exponents + std::vector exponents; + /// Principal quantum numbers + std::vector quantum_numbers; + /// Contraction orbital_coefficients + std::vector> orbital_coefficients; + /// Alpha orbital occupations + std::vector alpha_occupations; + /// Beta orbital occupations + std::vector beta_occupations; + public: + /// Dummy constructor + SlaterTypeAtomicShell() {}; + /// Constructor + SlaterTypeAtomicShell(int angular_momentum_, std::vector & exponents_, std::vector & quantum_numbers_, std::vector> & coefficients_, std::vector & alpha_occupations_, std::vector & beta_occupations_) : angular_momentum(angular_momentum_), exponents(exponents_), quantum_numbers(quantum_numbers_), orbital_coefficients(coefficients_), alpha_occupations(alpha_occupations_), beta_occupations(beta_occupations_) {}; + /// Deconstructor + ~SlaterTypeAtomicShell() {}; + + /// Evaluates the basis functions + std::vector evaluate_basis_functions(double r) { + std::vector bf(exponents.size()); + for(size_t ix=0;ix evaluate_orbitals(double r) { + std::vector bf(evaluate_basis_functions(r)); + std::vector orbs(orbital_coefficients.size()); + for(size_t iorb=0;iorb evaluate_density(double r) { + std::pair pair; + pair.first = pair.second = 0.0; + + // Evaluate orbitals + std::vector orbs(evaluate_orbitals(r)); + for(size_t iorb=0;iorb evaluate_density_gradient(double r); + /// Evaluate kinetic energy density tau + std::pair evaluate_kinetic_energy_density(double r); + /// Evaluate density Laplacian + std::pair evaluate_density_laplacian(double r); +}; + +class SlaterTypeAtom { + /// Atomic number + int Z; + /// Shells + std::vector shells; + public: + /// Constructor + SlaterTypeAtom(int Z_, const std::vector & shells_) : Z(Z_), shells(shells_) {}; + /// Deconstructor + ~SlaterTypeAtom() {}; + + /// Evaluate density + std::pair evaluate_density(double r) { + std::pair p{0.0, 0.0}; + for(auto shell: shells) { + std::pair sp = shell.evaluate_density(r); + p.first += sp.first; + p.second += sp.second; + } + return p; + } + /// Evaluate orbitals + std::vector evaluate_orbitals(double r); + /// Evaluate density gradient + std::pair evaluate_density_gradient(double r); + /// Evaluate kinetic energy density tau + std::pair evaluate_kinetic_energy_density(double r); + /// Evaluate density Laplacian + std::pair evaluate_density_laplacian(double r); +}; + diff --git a/include/integratorxx/atomic_densities/k99l.cpp b/include/integratorxx/atomic_densities/k99l.cpp new file mode 100644 index 0000000..dc52b3d --- /dev/null +++ b/include/integratorxx/atomic_densities/k99l.cpp @@ -0,0 +1,16 @@ +#include "SlaterAtomicShell.hpp" +static const std::vector k99l_neutral{ + SlaterTypeAtom( + 1, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for H + * + * Etot=-0.5 Ekin=0.5 + */ + SlaterTypeAtomicShell(0, std::vector{1.000000}, + std::vector{1}, + std::vector>{{1.0000000}}, + std::vector{1}, std::vector{0})}), +}; From fb588cfc99f706fac6388592c6d1af20e10a95d6 Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Thu, 10 Aug 2023 23:09:27 -0700 Subject: [PATCH 02/21] Missed const in the constructor --- include/integratorxx/atomic_densities/SlaterAtomicShell.hpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp index 2115dc1..d6e3014 100644 --- a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp +++ b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp @@ -19,7 +19,7 @@ class SlaterTypeAtomicShell { /// Dummy constructor SlaterTypeAtomicShell() {}; /// Constructor - SlaterTypeAtomicShell(int angular_momentum_, std::vector & exponents_, std::vector & quantum_numbers_, std::vector> & coefficients_, std::vector & alpha_occupations_, std::vector & beta_occupations_) : angular_momentum(angular_momentum_), exponents(exponents_), quantum_numbers(quantum_numbers_), orbital_coefficients(coefficients_), alpha_occupations(alpha_occupations_), beta_occupations(beta_occupations_) {}; + SlaterTypeAtomicShell(int angular_momentum_, const std::vector & exponents_, const std::vector & quantum_numbers_, const std::vector> & coefficients_, const std::vector & alpha_occupations_, const std::vector & beta_occupations_) : angular_momentum(angular_momentum_), exponents(exponents_), quantum_numbers(quantum_numbers_), orbital_coefficients(coefficients_), alpha_occupations(alpha_occupations_), beta_occupations(beta_occupations_) {}; /// Deconstructor ~SlaterTypeAtomicShell() {}; From aa64e4cc84142fd13df77f27eb9f69b45197e2ca Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Thu, 10 Aug 2023 23:10:13 -0700 Subject: [PATCH 03/21] Include Koga 1999 and Koga 2000 wave functions --- .../atomic_densities/k00heavy.cpp | 4499 +++++++++ .../integratorxx/atomic_densities/k99l.cpp | 8332 +++++++++++++++++ 2 files changed, 12831 insertions(+) create mode 100644 include/integratorxx/atomic_densities/k00heavy.cpp diff --git a/include/integratorxx/atomic_densities/k00heavy.cpp b/include/integratorxx/atomic_densities/k00heavy.cpp new file mode 100644 index 0000000..48a5713 --- /dev/null +++ b/include/integratorxx/atomic_densities/k00heavy.cpp @@ -0,0 +1,4499 @@ +#include "SlaterAtomicShell.hpp" +static const std::vector k00heavy{ + SlaterTypeAtom( + 55, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Cs + * + * Etot=-7553.933536555 Ekin=7553.933539793 + */ + SlaterTypeAtomicShell( + 0, + std::vector{72.432562, 54.152961, 44.781947, 26.827713, + 24.294310, 13.933326, 11.953711, 5.980958, + 4.692356, 2.500713, 1.798027, 0.588383, + 0.390475}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0377623, 0.0103858, -0.0044410, 0.0008170, -0.0005962, + -0.0000189}, + {0.9551564, -0.3460218, 0.1549825, -0.0695741, 0.0263093, + -0.0057221}, + {0.0098484, -0.2411602, 0.1176682, -0.0581946, 0.0209939, + -0.0051315}, + {0.0016466, 0.9740101, -0.4700583, 0.2253993, -0.0827492, + 0.0194272}, + {-0.0009236, 0.2843564, -0.3799401, 0.1903026, -0.0742903, + 0.0158226}, + {0.0007609, 0.0266942, 0.4918863, 0.1358413, -0.0825567, + 0.0253313}, + {-0.0006588, -0.0151287, 0.7577563, -1.1867227, 0.5211043, + -0.1272332}, + {0.0002115, 0.0018900, 0.0371581, 1.1149583, -0.4306240, + 0.1068061}, + {-0.0001554, -0.0013985, -0.0170224, 0.2712921, -0.4760294, + 0.1109156}, + {0.0000453, 0.0003806, 0.0030623, 0.0032891, 0.7797928, + -0.1899775}, + {-0.0000218, -0.0001726, -0.0013938, 0.0004197, 0.5114934, + -0.1956432}, + {0.0000036, 0.0000280, 0.0002044, -0.0000297, 0.0007642, + 1.0078373}, + {-0.0000021, -0.0000164, -0.0001189, 0.0000144, 0.0000802, + 0.0502065}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{45.866789, 27.025862, 23.215568, 18.118816, + 14.399860, 10.231415, 5.932205, 4.962671, + 2.159681, 1.445617}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {0.0210501, -0.0073758, 0.0037098, -0.0015482}, + {0.8198700, -0.3941551, 0.1755499, -0.0576959}, + {0.1878594, -0.3249796, 0.2250350, -0.0958059}, + {0.0093039, -0.3910175, 0.3933548, -0.1917067}, + {-0.0058215, 1.3221003, -0.9500830, 0.4178221}, + {0.0008863, 0.3695076, -0.4769754, 0.1571339}, + {-0.0003720, 0.0035781, 1.0868046, -0.4645357}, + {0.0000783, 0.0003709, 0.2793788, -0.2648592}, + {-0.0000195, -0.0001195, 0.0095076, 0.7363377}, + {0.0000078, 0.0000376, -0.0019457, 0.4728437}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{32.852137, 18.354403, 14.523221, 10.312620, + 7.919345, 5.157647, 3.330606}, + std::vector{3, 3, 4, 4, 4, 4, 4}, + std::vector>{{0.0074132, -0.0025615}, + {0.4361883, -0.1930536}, + {0.4775524, -0.2057559}, + {0.1684697, -0.1179374}, + {0.0012654, 0.4341816}, + {0.0011730, 0.6417053}, + {-0.0002517, 0.1309576}}, + std::vector{5, 5}, std::vector{5, 5})}), + SlaterTypeAtom( + 56, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ba + * + * Etot=-7883.543708638 Ekin=7883.543713832 + */ + SlaterTypeAtomicShell( + 0, + std::vector{73.408386, 55.121608, 45.589826, 27.288659, + 24.735741, 14.154755, 12.256065, 6.196423, + 5.035677, 2.516335, 1.862701, 0.807625, + 0.594012}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0389526, 0.0107795, -0.0045627, 0.0008967, -0.0006995, + 0.0000743}, + {0.9543018, -0.3471179, 0.1559313, -0.0707771, 0.0281535, + -0.0075747}, + {0.0093847, -0.2417351, 0.1185820, -0.0591276, 0.0223137, + -0.0064325}, + {0.0017129, 0.9799271, -0.4750104, 0.2298952, -0.0884563, + 0.0248914}, + {-0.0009738, 0.2791374, -0.3811963, 0.1937714, -0.0798378, + 0.0212647}, + {0.0008856, 0.0276330, 0.5106202, 0.1718973, -0.1036767, + 0.0352075}, + {-0.0007812, -0.0165055, 0.7406760, -1.2473274, 0.5754007, + -0.1683729}, + {0.0002732, 0.0022935, 0.0433847, 1.0716014, -0.3781625, + 0.1084627}, + {-0.0002040, -0.0017122, -0.0213837, 0.3266426, -0.5843751, + 0.1781953}, + {0.0000567, 0.0004395, 0.0034288, 0.0074697, 1.0042665, + -0.3055246}, + {-0.0000347, -0.0002562, -0.0019941, -0.0016966, 0.3002312, + -0.2247028}, + {0.0000098, 0.0000700, 0.0005034, 0.0003105, -0.0031825, + 0.6849016}, + {-0.0000055, -0.0000390, -0.0002781, -0.0001590, 0.0015204, + 0.4392419}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{46.966097, 27.608616, 23.743389, 18.568484, + 14.716154, 10.415319, 6.176644, 5.202768, + 2.231317, 1.527034}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {0.0199630, -0.0070187, 0.0035009, -0.0015386}, + {0.8182538, -0.3947519, 0.1783800, -0.0628028}, + {0.1904196, -0.3291007, 0.2243391, -0.0999990}, + {0.0088858, -0.3918549, 0.3801198, -0.1931070}, + {-0.0051839, 1.3375133, -0.9427099, 0.4335618}, + {0.0007757, 0.3584581, -0.5023057, 0.1814481}, + {-0.0003682, 0.0017990, 1.0980750, -0.5040309}, + {0.0000721, 0.0008247, 0.2931051, -0.3034165}, + {-0.0000163, -0.0002131, 0.0099021, 0.9052275}, + {0.0000067, 0.0000801, -0.0025364, 0.3249073}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{33.450500, 18.748779, 14.846820, 10.453672, + 8.414827, 5.487808, 3.614287}, + std::vector{3, 3, 4, 4, 4, 4, 4}, + std::vector>{{0.0073496, -0.0025622}, + {0.4383067, -0.1985296}, + {0.4826192, -0.2122128}, + {0.1653351, -0.1491822}, + {-0.0045282, 0.4345895}, + {0.0016290, 0.6594324}, + {-0.0003184, 0.1440156}}, + std::vector{5, 5}, std::vector{5, 5})}), + SlaterTypeAtom( + 57, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for La + * + * Etot=-8221.066556283 Ekin=8221.066541731 + */ + SlaterTypeAtomicShell( + 0, + std::vector{74.686053, 56.122632, 46.442201, 27.670889, + 25.126010, 14.473285, 12.560364, 6.313598, + 5.148584, 2.721675, 2.038687, 0.883413, + 0.635998}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0384678, 0.0108460, -0.0044792, 0.0009017, -0.0006996, + 0.0000873}, + {0.9548115, -0.3474916, 0.1564427, -0.0717595, 0.0293811, + -0.0081334}, + {0.0093450, -0.2418844, 0.1194892, -0.0600463, 0.0234359, + -0.0068875}, + {0.0016865, 0.9908451, -0.4829444, 0.2358324, -0.0936850, + 0.0269649}, + {-0.0009857, 0.2675671, -0.3807365, 0.1960109, -0.0832184, + 0.0228346}, + {0.0009338, 0.0269573, 0.5082533, 0.1936691, -0.1201522, + 0.0409068}, + {-0.0008241, -0.0162263, 0.7480968, -1.2891416, 0.6173143, + -0.1849423}, + {0.0003035, 0.0023328, 0.0462103, 1.1570722, -0.4092386, + 0.1174919}, + {-0.0002386, -0.0018301, -0.0245112, 0.2494980, -0.6346075, + 0.2053043}, + {0.0000725, 0.0005168, 0.0044155, 0.0088541, 0.9794392, + -0.3094400}, + {-0.0000422, -0.0002856, -0.0024153, -0.0019452, 0.3763127, + -0.2554968}, + {0.0000100, 0.0000651, 0.0005026, 0.0003166, -0.0009352, + 0.6378111}, + {-0.0000053, -0.0000345, -0.0002636, -0.0001533, 0.0005842, + 0.4924238}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{47.922059, 28.166523, 24.260607, 19.029118, + 15.044910, 10.575140, 6.469568, 5.487832, + 2.366537, 1.608197}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {0.0193450, -0.0068441, 0.0033712, -0.0015792}, + {0.8174909, -0.3957572, 0.1812977, -0.0662802}, + {0.1917262, -0.3352747, 0.2245080, -0.1073381}, + {0.0096392, -0.3994825, 0.3689578, -0.2062746}, + {-0.0060774, 1.3629184, -0.9380633, 0.4672205}, + {0.0009764, 0.3473940, -0.5341449, 0.1921000}, + {-0.0004492, -0.0010579, 1.0971261, -0.5131835}, + {0.0000934, 0.0015722, 0.3260132, -0.3558958}, + {-0.0000188, -0.0003336, 0.0106450, 0.9597379}, + {0.0000078, 0.0001188, -0.0026039, 0.2950228}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{34.153392, 19.107963, 15.073064, 10.165703, + 8.440305, 5.562649, 3.651979, 2.027158, + 1.145554}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {0.0071691, -0.0026035, 0.0008930}, + {0.4435003, -0.2047753, 0.0532214}, + {0.4991228, -0.2288931, 0.0670341}, + {0.1664653, -0.1460586, 0.0017020}, + {-0.0306542, 0.4917533, -0.0905339}, + {0.0040676, 0.6480873, -0.2726263}, + {-0.0009574, 0.1079708, 0.1020024}, + {0.0001670, -0.0009317, 0.6374399}, + {-0.0000470, 0.0004376, 0.4288175}}, + std::vector{5, 5, 1}, std::vector{5, 5, 0})}), + SlaterTypeAtom( + 58, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ce + * + * Etot=-8566.872534154 Ekin=8566.872517249 + */ + SlaterTypeAtomicShell( + 0, + std::vector{76.035150, 57.131650, 47.312853, 28.060473, + 25.534699, 14.844127, 12.885759, 6.492214, + 5.307661, 2.782600, 2.081217, 0.887910, + 0.637379}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0376052, 0.0107790, -0.0044017, 0.0008657, -0.0006832, + 0.0000765}, + {0.9556282, -0.3476280, 0.1569281, -0.0722714, 0.0294582, + -0.0079963}, + {0.0093994, -0.2419226, 0.1200773, -0.0605894, 0.0235511, + -0.0068019}, + {0.0016381, 1.0004787, -0.4896624, 0.2401257, -0.0949849, + 0.0268485}, + {-0.0009821, 0.2569709, -0.3811291, 0.1969862, -0.0833279, + 0.0223828}, + {0.0009419, 0.0260744, 0.4864992, 0.2168735, -0.1304826, + 0.0432763}, + {-0.0008262, -0.0155549, 0.7747351, -1.3220929, 0.6301005, + -0.1853049}, + {0.0002999, 0.0021674, 0.0470196, 1.1380184, -0.3975369, + 0.1125496}, + {-0.0002334, -0.0016915, -0.0247076, 0.2727868, -0.6363608, + 0.2002120}, + {0.0000677, 0.0004570, 0.0042198, 0.0089997, 0.9581058, + -0.2950350}, + {-0.0000392, -0.0002506, -0.0022984, -0.0019725, 0.3886994, + -0.2517460}, + {0.0000091, 0.0000564, 0.0004719, 0.0003165, -0.0008409, + 0.6409955}, + {-0.0000049, -0.0000302, -0.0002501, -0.0001554, 0.0005322, + 0.4839873}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{48.894058, 28.719833, 24.767523, 19.481959, + 15.389248, 10.857138, 6.613655, 5.604644, + 2.429195, 1.653439}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {0.0187269, -0.0066093, 0.0033058, -0.0015015}, + {0.8172122, -0.3971550, 0.1827283, -0.0665316}, + {0.1924309, -0.3368059, 0.2298495, -0.1062708}, + {0.0094797, -0.3913859, 0.3749904, -0.1994035}, + {-0.0058948, 1.3526985, -0.9533053, 0.4571237}, + {0.0009451, 0.3503363, -0.5320395, 0.1966320}, + {-0.0004340, -0.0002937, 1.1076889, -0.5222579}, + {0.0000906, 0.0013787, 0.3150168, -0.3418279}, + {-0.0000183, -0.0002953, 0.0104913, 0.9355328}, + {0.0000076, 0.0001038, -0.0025236, 0.3161997}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{34.797518, 19.516555, 15.424922, 10.345200, + 8.740820, 5.744808, 3.775249, 2.115986, + 1.206276}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {0.0070376, -0.0025580, 0.0009051}, + {0.4447579, -0.2071363, 0.0559465}, + {0.5004222, -0.2323262, 0.0703054}, + {0.1696865, -0.1642383, 0.0049159}, + {-0.0375941, 0.5088511, -0.0975771}, + {0.0043832, 0.6495648, -0.2837080}, + {-0.0009669, 0.1106898, 0.1053767}, + {0.0001884, -0.0007505, 0.6459785}, + {-0.0000430, 0.0004208, 0.4170737}}, + std::vector{5, 5, 1}, std::vector{5, 5, 0}), + SlaterTypeAtomicShell(3, + std::vector{17.373634, 10.034791, + 6.709780, 4.338091, + 2.673664, 1.640385}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{0.0177006}, + {0.1365710}, + {0.3091707}, + {0.4158549}, + {0.2672594}, + {0.0601619}}, + std::vector{1}, std::vector{0})}), + SlaterTypeAtom( + 59, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Pr + * + * Etot=-8921.180897012 Ekin=8921.180886172 + */ + SlaterTypeAtomicShell( + 0, + std::vector{77.213125, 58.122933, 48.167912, 28.433887, + 25.933524, 15.251111, 13.207237, 6.750698, + 5.502002, 2.702642, 1.995310, .841438, + .611222}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.0376499, .0108983, -.0043920, .0008225, -.0006740, + .0000526}, + {.9557010, -.3481710, .1575551, -.0724435, .0285561, + -.0073721}, + {.0092343, -.2418347, .1206346, -.0608708, .0227874, + -.0063336}, + {.0016371, 1.0115134, -.4971190, .2436858, -.0929677, + .0251877}, + {-.0010022, .2449625, -.3813994, .1967026, -.0805468, + .0204885}, + {.0009467, .0246909, .4629302, .2274656, -.1282231, + .0410044}, + {-.0008191, -.0143684, .8038196, -1.3357974, .6109707, + -.1719888}, + {.0002733, .0018340, .0450050, 1.0161559, -.3492546, + .0974255}, + {-.0001985, -.0013517, -.0213752, .3972320, -.6005642, + .1729180}, + {.0000502, .0003180, .0030739, .0081288, .9556300, + -.2741263}, + {-.0000304, -.0001820, -.0017702, -.0019072, .3345544, + -.2231271}, + {.0000082, .0000476, .0004272, .0003368, -.0027194, + .6723950}, + {-.0000046, -.0000267, -.0002371, -.0001744, .0013289, + .4428469}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{49.831272, 29.252859, 25.247558, 19.914715, + 15.733819, 11.166918, 6.703596, 5.617816, + 2.408498, 1.640987}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {.0182506, -.0063976, .0033056, -.0013716}, + {.8181224, -.3992170, .1830785, -.0638256}, + {.1917130, -.3374234, .2394952, -.1005273}, + {.0086566, -.3805638, .3950785, -.1839208}, + {-.0050404, 1.3368613, -.9908079, .4259839}, + {.0007869, .3555301, -.5075423, .1906235}, + {-.0003688, .0015074, 1.1129261, -.5127085}, + {.0000711, .0009560, .2958506, -.2874084}, + {-.0000157, -.0002001, .0097956, .8606492}, + {.0000064, .0000753, -.0024030, .3611511}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{35.619597, 20.021927, 15.934469, 11.161212, + 9.030128, 5.920706, 3.876835}, + std::vector{3, 3, 4, 4, 4, 4, 4}, + std::vector>{{.0066338, -.0023388}, + {.4398358, -.2045953}, + {.4880190, -.2250791}, + {.1598971, -.1425974}, + {-.0086233, .4642317}, + {.0020821, .6491539}, + {-.0002350, .1281533}}, + std::vector{5, 5}, std::vector{5, 5}), + SlaterTypeAtomicShell(3, + std::vector{17.604838, 10.118322, + 6.763135, 4.400819, + 2.713060, 1.655041}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{.0185309}, + {.1480404}, + {.3037790}, + {.4000376}, + {.2727691}, + {.0745447}}, + std::vector{3}, std::vector{0})}), + SlaterTypeAtom( + 60, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Nd + * + * Etot=-9283.882809548 Ekin=9283.882848169 + */ + SlaterTypeAtomicShell( + 0, + std::vector{78.361307, 59.111063, 49.001140, 28.814173, + 26.316115, 15.655808, 13.516398, 6.921522, + 5.627842, 2.762145, 2.037392, .850786, + .615797}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.0378429, .0111258, -.0044024, .0008100, -.0006654, + .0000452}, + {.9556506, -.3488668, .1581856, -.0729348, .0286086, + -.0073010}, + {.0090421, -.2420985, .1214622, -.0614854, .0229323, + -.0063113}, + {.0016354, 1.0226469, -.5048756, .2482935, -.0943298, + .0252948}, + {-.0010230, .2334393, -.3818831, .1974919, -.0805002, + .0202072}, + {.0009556, .0231393, .4461988, .2320015, -.1296090, + .0409215}, + {-.0008153, -.0131121, .8268196, -1.3485372, .6139224, + -.1708823}, + {.0002690, .0016188, .0446912, 1.0099906, -.3508113, + .0971663}, + {-.0001937, -.0011939, -.0208780, .4064609, -.5932509, + .1681601}, + {.0000488, .0002816, .0029967, .0080325, .9369835, + -.2640111}, + {-.0000294, -.0001597, -.0017147, -.0018486, .3490434, + -.2239823}, + {.0000078, .0000411, .0004069, .0003235, -.0025198, + .6708350}, + {-.0000044, -.0000231, -.0002265, -.0001680, .0012478, + .4418762}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{51.237254, 30.065452, 26.130120, 20.429427, + 15.899519, 11.386007, 6.861663, 5.735242, + 2.462338, 1.673724}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {.0164601, -.0057896, .0030793, -.0012579}, + {.8035708, -.3928941, .1806683, -.0626388}, + {.2083421, -.3100781, .2186397, -.0893607}, + {.0139202, -.3068321, .3457904, -.1580780}, + {-.0096932, 1.2428157, -.9362265, .3934053}, + {.0016627, .3438432, -.4956144, .1872411}, + {-.0005323, .0016777, 1.1195556, -.5150285}, + {.0001241, .0008998, .2923328, -.2798843}, + {-.0000275, -.0001784, .0094955, .8465628}, + {.0000112, .0000665, -.0022809, .3724328}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{36.662542, 20.546525, 16.415952, 11.670571, + 9.170058, 6.047923, 3.955445}, + std::vector{3, 3, 4, 4, 4, 4, 4}, + std::vector>{{.0060074, -.0020978}, + {.4344613, -.2033551}, + {.4832125, -.2257071}, + {.1636239, -.1270196}, + {-.0015963, .4575776}, + {.0016940, .6421118}, + {-.0001440, .1233852}}, + std::vector{5, 5}, std::vector{5, 5}), + SlaterTypeAtomicShell(3, + std::vector{18.028978, 10.369350, + 6.872231, 4.452468, + 2.749827, 1.693471}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{.0188220}, + {.1567141}, + {.3214716}, + {.3974978}, + {.2554202}, + {.0651307}}, + std::vector{4}, std::vector{0})}), + SlaterTypeAtom( + 61, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Pm + * + * Etot=-9655.098830139 Ekin=9655.09879353 + */ + SlaterTypeAtomicShell( + 0, + std::vector{79.583280, 60.106967, 49.855683, 29.205148, + 26.715753, 16.060435, 13.827036, 7.090212, + 5.751454, 2.821153, 2.078318, .860376, + .620681}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.0376526, .0111847, -.0043759, .0007878, -.0006554, + .0000384}, + {.9559125, -.3492519, .1587153, -.0733649, .0286388, + -.0072301}, + {.0089390, -.2422344, .1220530, -.0619522, .0230076, + -.0062736}, + {.0016233, 1.0321402, -.5114229, .2522198, -.0953906, + .0253323}, + {-.0010368, .2232796, -.3828191, .1984142, -.0805159, + .0199607}, + {.0009579, .0220210, .4295021, .2371947, -.1310700, + .0408704}, + {-.0008066, -.0121807, .8492604, -1.3608166, .6163120, + -.1697186}, + {.0002632, .0014615, .0445228, 1.0041199, -.3517813, + .0967379}, + {-.0001882, -.0010782, -.0204945, .4147918, -.5863252, + .1637899}, + {.0000473, .0002550, .0029425, .0079073, .9190020, + -.2546519}, + {-.0000283, -.0001433, -.0016728, -.0017734, .3631372, + -.2247685}, + {.0000075, .0000364, .0003918, .0003072, -.0023696, + .6676054}, + {-.0000042, -.0000205, -.0002186, -.0001598, .0011947, + .4428291}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{52.707402, 30.902387, 26.993566, 20.940024, + 16.041755, 11.552711, 7.065332, 5.888728, + 2.506045, 1.698957}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {.0147527, -.0051943, .0028290, -.0011446}, + {.7884088, -.3862441, .1781089, -.0613855}, + {.2253351, -.2912606, .2021721, -.0809755}, + {.0180510, -.2464740, .3006727, -.1365237}, + {-.0130505, 1.1777153, -.8940152, .3700526}, + {.0025479, .3245239, -.4860081, .1830755}, + {-.0007215, .0011625, 1.1177006, -.5101101}, + {.0001780, .0010222, .3047514, -.2793934}, + {-.0000385, -.0001788, .0096049, .8395816}, + {.0000158, .0000670, -.0023172, .3742202}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{37.170325, 20.912933, 16.725468, 11.821550, + 9.400657, 6.192424, 4.043059}, + std::vector{3, 3, 4, 4, 4, 4, 4}, + std::vector>{{.0060717, -.0021350}, + {.4380676, -.2062821}, + {.4860553, -.2297059}, + {.1587847, -.1275702}, + {-.0044951, .4678161}, + {.0019419, .6400471}, + {-.0001365, .1212457}}, + std::vector{5, 5}, std::vector{5, 5}), + SlaterTypeAtomicShell(3, + std::vector{18.396071, 10.595185, + 7.014692, 4.559395, + 2.824301, 1.742054}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{.0193596}, + {.1648643}, + {.3278102}, + {.3914749}, + {.2477985}, + {.0628556}}, + std::vector{5}, std::vector{0})}), + SlaterTypeAtom( + 62, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Sm + * + * Etot=-10034.952404095 Ekin=10034.952363946 + */ + SlaterTypeAtomicShell( + 0, + std::vector{80.553966, 61.076422, 50.677558, 29.587248, + 27.096630, 16.477257, 14.129532, 7.261204, + 5.877176, 2.877709, 2.119230, .868757, + .624307}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.0387559, .0115616, -.0044441, .0007837, -.0006638, + .0000340}, + {.9551018, -.3502588, .1594399, -.0738288, .0286847, + -.0071665}, + {.0085391, -.2423404, .1227711, -.0624809, .0230812, + -.0062414}, + {.0016798, 1.0428324, -.5188718, .2565352, -.0965237, + .0254052}, + {-.0010909, .2122095, -.3836314, .1991848, -.0804862, + .0197176}, + {.0009905, .0207848, .4172064, .2350371, -.1288094, + .0398236}, + {-.0008191, -.0111736, .8680290, -1.3655623, .6145362, + -.1675405}, + {.0002650, .0013239, .0441635, .9947914, -.3500220, + .0955977}, + {-.0001879, -.0009784, -.0199835, .4263414, -.5809364, + .1600779}, + {.0000471, .0002325, .0028620, .0078087, .9002921, + -.2453857}, + {-.0000281, -.0001298, -.0016202, -.0017186, .3772017, + -.2257178}, + {.0000072, .0000325, .0003727, .0002928, -.0019767, + .6681294}, + {-.0000041, -.0000183, -.0002083, -.0001526, .0010134, + .4401656}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{54.405756, 31.824093, 27.897446, 21.470139, + 16.141744, 11.669037, 7.244475, 6.017516, + 2.554320, 1.728467}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {.0128293, -.0045170, .0025373, -.0010145}, + {.7698796, -.3777737, .1745975, -.0597995}, + {.2458547, -.2770595, .1892418, -.0740265}, + {.0215147, -.1890108, .2602644, -.1167911}, + {-.0153342, 1.1256312, -.8695162, .3530641}, + {.0034048, .2977482, -.4636421, .1747008}, + {-.0009285, .0004111, 1.1226711, -.5093662}, + {.0002346, .0011476, .3081420, -.2753301}, + {-.0000502, -.0001809, .0094603, .8271293}, + {.0000206, .0000676, -.0022605, .3829636}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{38.244436, 21.430627, 17.191602, 12.265523, + 9.551774, 6.314693, 4.118198}, + std::vector{3, 3, 4, 4, 4, 4, 4}, + std::vector>{{.0054904, -.0019121}, + {.4333531, -.2050253}, + {.4830415, -.2309239}, + {.1629644, -.1176802}, + {-.0005188, .4670507}, + {.0017426, .6332190}, + {-.0000812, .1172183}}, + std::vector{5, 5}, std::vector{5, 5}), + SlaterTypeAtomicShell(3, + std::vector{18.738213, 10.788462, + 7.107954, 4.631628, + 2.885482, 1.789754}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{.0200298}, + {.1755422}, + {.3376071}, + {.3829486}, + {.2371633}, + {.0595922}}, + std::vector{6}, std::vector{0})}), + SlaterTypeAtom( + 63, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Eu + * + * Etot=-10423.542874688 Ekin=10423.542867402 + */ + SlaterTypeAtomicShell( + 0, + std::vector{81.559162, 62.048937, 51.485471, 29.994154, + 27.481309, 16.892730, 14.428066, 7.444558, + 6.018308, 2.917280, 2.138866, .880123, + .630366}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.0396890, .0119594, -.0045411, .0007967, -.0006835, + .0000407}, + {.9544307, -.3512656, .1601771, -.0742787, .0287203, + -.0071187}, + {.0081860, -.2428338, .1236103, -.0630478, .0231432, + -.0061940}, + {.0017165, 1.0520637, -.5254346, .2603338, -.0973770, + .0253892}, + {-.0011322, .2032609, -.3855261, .2004215, -.0806542, + .0196043}, + {.0010130, .0193237, .4084007, .2311582, -.1254172, + .0382502}, + {-.0008238, -.0100344, .8832894, -1.3684340, .6111545, + -.1647640}, + {.0002645, .0011419, .0437972, .9726206, -.3401159, + .0916990}, + {-.0001849, -.0008437, -.0193454, .4507848, -.5809316, + .1588445}, + {.0000451, .0001963, .0026807, .0078115, .9022193, + -.2450158}, + {-.0000270, -.0001096, -.0015265, -.0017536, .3687225, + -.2191528}, + {.0000071, .0000280, .0003602, .0003050, -.0022276, + .6585999}, + {-.0000040, -.0000157, -.0002005, -.0001583, .0011189, + .4488125}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{55.791864, 32.553763, 28.575313, 21.951895, + 16.334643, 11.814935, 7.399224, 6.128648, + 2.600679, 1.754749}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {-.0117778, -.0041233, .0023670, -.0009353}, + {-.7617137, -.3747002, .1735450, -.0590199}, + {-.2549446, -.2722306, .1859051, -.0714562}, + {-.0223334, -.1611394, .2449422, -.1080914}, + {.0155142, 1.1079101, -.8751312, .3491886}, + {-.0036625, .2797576, -.4421369, .1669613}, + {.0010064, -.0000781, 1.1289997, -.5100191}, + {-.0002539, .0012103, .3050669, -.2681361}, + {.0000541, -.0001777, .0091511, .8166134}, + {-.0000221, .0000658, -.0021527, .3902818}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{39.027658, 21.857710, 17.561048, 12.522999, + 9.746916, 6.446731, 4.199686}, + std::vector{3, 3, 4, 4, 4, 4, 4}, + std::vector>{{.0052766, -.0018367}, + {.4336767, -.2060677}, + {.4838806, -.2337758}, + {.1616225, -.1135126}, + {-.0008665, .4720152}, + {.0018418, .6290323}, + {-.0000649, .1150725}}, + std::vector{5, 5}, std::vector{5, 5}), + SlaterTypeAtomicShell(3, + std::vector{19.096807, 11.001211, + 7.210563, 4.694780, + 2.936420, 1.834357}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{.0205530}, + {.1846057}, + {.3482363}, + {.3767843}, + {.2258755}, + {.0551175}}, + std::vector{7}, std::vector{0})}), + SlaterTypeAtom( + 64, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Gd + * + * Etot=-10820.661019091 Ekin=10820.661050178 + */ + SlaterTypeAtomicShell( + 0, + std::vector{82.305311, 62.993249, 52.253869, 30.386501, + 27.824867, 17.377886, 14.723820, 7.512262, + 6.078866, 3.063994, 2.257096, .960339, + .672792}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.0420691, .0127455, -.0047526, .0008158, -.0006954, + .0000720}, + {.9525147, -.3529691, .1611296, -.0749927, .0296509, + -.0076424}, + {.0075650, -.2433260, .1246522, -.0639987, .0241160, + -.0065899}, + {.0018127, 1.0631018, -.5333925, .2658271, -.1019239, + .0273059}, + {-.0012151, .1928545, -.3878813, .2019952, -.0830467, + .0211034}, + {.0010492, .0173924, .3944648, .2180020, -.1230900, + .0377354}, + {-.0008261, -.0084947, .9061253, -1.3635768, .6247937, + -.1725984}, + {.0002810, .0009599, .0442898, 1.0571236, -.3808640, + .1024853}, + {-.0002049, -.0007538, -.0207889, .3667872, -.5910739, + .1735755}, + {.0000547, .0001965, .0032025, .0076058, .9236428, + -.2672035}, + {-.0000322, -.0001073, -.0017757, -.0015560, .3786176, + -.2292665}, + {.0000079, .0000255, .0003860, .0002614, -.0009589, + .6108239}, + {-.0000042, -.0000134, -.0002006, -.0001249, .0005687, + .5067429}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{57.230537, 33.299220, 29.261658, 22.463074, + 16.519189, 11.855231, 7.661230, 6.362660, + 2.703895, 1.822405}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {-.0107638, -.0037609, .0021707, -.0008905}, + {-.7530522, -.3712357, .1731237, -.0607787}, + {-.2644268, -.2695431, .1816029, -.0726016}, + {-.0232697, -.1395232, .2230787, -.1059017}, + {.0156807, 1.1051456, -.8724022, .3667072}, + {-.0040411, .2563903, -.4477478, .1675361}, + {.0012300, -.0029274, 1.1346508, -.5211082}, + {-.0003029, .0017308, .3269394, -.3039613}, + {.0000604, -.0002516, .0093536, .8732748}, + {-.0000245, .0000884, -.0021750, .3499930}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{39.152619, 21.988128, 17.542793, 11.762997, + 9.278723, 6.234138, 3.901196, 2.198174, + 1.221245}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0058312, -.0022044, .0007132}, + {.4511434, -.2162180, .0525862}, + {.5051879, -.2541038, .0679004}, + {.1405776, -.0324071, -.0155780}, + {-.0234851, .5331148, -.1157790}, + {.0048487, .5676620, -.2227439}, + {-.0008887, .0610118, .1736178}, + {.0002546, -.0017668, .6154078}, + {-.0000519, .0005846, .4040166}}, + std::vector{5, 5, 1}, std::vector{5, 5, 0}), + SlaterTypeAtomicShell(3, + std::vector{19.447696, 11.191024, + 7.273950, 4.772530, + 3.057018, 1.968402}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{.0218561}, + {.2029585}, + {.3742865}, + {.3664927}, + {.1923501}, + {.0339587}}, + std::vector{7}, std::vector{0})}), + SlaterTypeAtom( + 65, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Tb + * + * Etot=-11226.568217318 Ekin=11226.568261475 + */ + SlaterTypeAtomicShell( + 0, + std::vector{82.955621, 63.922571, 53.013606, 30.826568, + 28.227966, 17.761599, 15.016489, 7.765122, + 6.248189, 3.045055, 2.229203, .897151, + .638579}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.0452054, .0136258, -.0050593, .0009068, -.0007520, + .0000358}, + {.9499453, -.3548982, .1622609, -.0753986, .0289568, + -.0070193}, + {.0067962, -.2438222, .1254358, -.0643232, .0234413, + -.0061792}, + {.0019517, 1.0702648, -.5386782, .2681317, -.0995665, + .0255178}, + {-.0013129, .1867396, -.3907340, .2034375, -.0812468, + .0192677}, + {.0011244, .0163019, .3943828, .2148288, -.1166801, + .0352488}, + {-.0008721, -.0077514, .9117981, -1.3650382, .6043303, + -.1598223}, + {.0002783, .0008069, .0428487, .9739416, -.3466537, + .0922544}, + {-.0001927, -.0006163, -.0184814, .4528382, -.5667808, + .1509373}, + {.0000474, .0001480, .0026016, .0076038, .8621931, + -.2266379}, + {-.0000278, -.0000800, -.0014516, -.0015951, .4046273, + -.2229462}, + {.0000071, .0000197, .0003282, .0002707, -.0015104, + .6582115}, + {-.0000040, -.0000111, -.0001840, -.0001415, .0008117, + .4448412}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{58.126052, 33.821695, 29.746277, 22.877678, + 16.799271, 12.072159, 7.731577, 6.372903, + 2.702424, 1.813396}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {-.0106348, -.0036890, .0021731, -.0008451}, + {-.7549762, -.3733774, .1737835, -.0585001}, + {-.2623843, -.2685920, .1845775, -.0693617}, + {-.0224033, -.1312788, .2302509, -.0989059}, + {.0148464, 1.1033909, -.9025598, .3513294}, + {-.0037819, .2498091, -.4113325, .1567666}, + {.0011143, -.0021355, 1.1412611, -.5125455}, + {-.0002743, .0015753, .3045854, -.2594673}, + {.0000575, -.0002137, .0088570, .7981467}, + {-.0000232, .0000794, -.0020157, .4043243}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{40.387469, 22.687984, 18.290794, 13.044187, + 10.138627, 6.712861, 4.356704}, + std::vector{3, 3, 4, 4, 4, 4, 4}, + std::vector>{{.0050433, -.0017594}, + {.4351764, -.2086718}, + {.4843027, -.2387275}, + {.1588657, -.1056786}, + {-.0012129, .4812813}, + {.0019648, .6223791}, + {-.0000206, .1096804}}, + std::vector{5, 5}, std::vector{5, 5}), + SlaterTypeAtomicShell(3, + std::vector{19.867646, 11.479325, + 7.441491, 4.767002, + 2.941008, 1.819700}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{.0209293}, + {.1976790}, + {.3669672}, + {.3710036}, + {.2112048}, + {.0497230}}, + std::vector{7}, std::vector{2})}), + SlaterTypeAtom( + 66, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Dy + * + * Etot=-11641.452434124 Ekin=11641.452478555 + */ + SlaterTypeAtomicShell( + 0, + std::vector{84.058350, 64.905516, 53.852289, 31.254498, + 28.652782, 18.158666, 15.320686, 7.950956, + 6.399325, 3.084138, 2.248827, 0.909579, + 0.645319}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0456124, 0.0138031, -0.0051222, 0.0009207, -0.0007742, + 0.0000434}, + {0.9496808, -0.3554674, 0.1628540, -0.0757814, 0.0290014, + -0.0069760}, + {0.0065964, -0.2440576, 0.1258387, -0.0646217, 0.0234188, + -0.0061130}, + {0.0019682, 1.0763439, -0.5428898, 0.2706353, -0.1000013, + 0.0253974}, + {-0.0013408, 0.1804221, -0.3929768, 0.2048257, -0.0815748, + 0.0192024}, + {0.0011406, 0.0159297, 0.3862794, 0.2174741, -0.1164825, + 0.0346744}, + {-0.0008745, -0.0074477, 0.9245936, -1.3728822, 0.6039473, + -0.1580676}, + {0.0002767, 0.0007724, 0.0431967, 0.9482582, -0.3328408, + 0.0875092}, + {-0.0001893, -0.0005872, -0.0183353, 0.4800065, -0.5720507, + 0.1512232}, + {0.0000450, 0.0001371, 0.0024917, 0.0078998, 0.8671143, + -0.2273023}, + {-0.0000266, -0.0000745, -0.0014010, -0.0017609, 0.3940960, + -0.2162505}, + {0.0000069, 0.0000188, 0.0003255, 0.0003075, -0.0017677, + 0.6464777}, + {-0.0000039, -0.0000106, -0.0001816, -0.0001606, 0.0009200, + 0.4559743}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{59.112075, 34.352966, 30.233389, 23.326779, + 17.106021, 12.284446, 7.875620, 6.482252, + 2.749806, 1.839803}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {-0.0104042, -0.0036024, 0.0021261, -0.0008202}, + {-0.7565815, -0.3751913, 0.1750186, -0.0585701}, + {-0.2607540, -0.2694833, 0.1867129, -0.0694616}, + {-0.0214832, -0.1283118, 0.2316143, -0.0976878}, + {0.0138536, 1.1055833, -0.9162493, 0.3520368}, + {-0.0035127, 0.2464471, -0.4015155, 0.1541107}, + {0.0010424, -0.0022252, 1.1447599, -0.5132046}, + {-0.0002533, 0.0015820, 0.3002177, -0.2526782}, + {0.0000528, -0.0002079, 0.0086526, 0.7902752}, + {-0.0000212, 0.0000770, -0.0019415, 0.4098413}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{41.304364, 23.145620, 18.693305, 13.360685, + 10.318990, 6.838979, 4.431722}, + std::vector{3, 3, 4, 4, 4, 4, 4}, + std::vector>{{0.0047386, -0.0016462}, + {0.4338284, -0.2087639}, + {0.4838213, -0.2407385}, + {0.1597852, -0.1008913}, + {-0.0004311, 0.4844709}, + {0.0019629, 0.6180159}, + {0.0000036, 0.1070867}}, + std::vector{5, 5}, std::vector{5, 5}), + SlaterTypeAtomicShell(3, + std::vector{20.228223, 11.715340, + 7.580714, 4.847854, + 2.987440, 1.843671}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{0.0212461}, + {0.2033083}, + {0.3708166}, + {0.3668227}, + {0.2073854}, + {0.0494468}}, + std::vector{7}, std::vector{3})}), + SlaterTypeAtom( + 67, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ho + * + * Etot=-12065.289636642 Ekin=12065.289643677 + */ + SlaterTypeAtomicShell( + 0, + std::vector{84.799047, 65.843872, 54.615194, 31.642320, + 28.972112, 18.655894, 15.595011, 8.081194, + 6.468844, 3.164079, 2.308228, .914799, + .647160}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.0483583, .0146698, -.0053234, .0009448, -.0007785, + .0000274}, + {.9473867, -.3572651, .1637502, -.0762302, .0290376, + -.0069061}, + {.0059912, -.2445157, .1269166, -.0653208, .0236160, + -.0061358}, + {.0020644, 1.0873835, -.5509785, .2751828, -.1013500, + .0255711}, + {-.0014304, .1700867, -.3967369, .2066239, -.0817966, + .0189805}, + {.0011756, .0140956, .3865806, .1935223, -.1057265, + .0317524}, + {-.0008685, -.0060929, .9349763, -1.3552079, .5939760, + -.1543042}, + {.0002780, .0005810, .0415528, .9751924, -.3528306, + .0925957}, + {-.0001905, -.0004634, -.0174159, .4539978, -.5509131, + .1434569}, + {.0000472, .0001153, .0024777, .0072734, .8306542, + -.2126818}, + {-.0000272, -.0000605, -.0013585, -.0014130, .4313372, + -.2242576}, + {.0000068, .0000146, .0002998, .0002387, -.0009608, + .6537366}, + {-.0000039, -.0000083, -.0001686, -.0001250, .0005702, + .4460854}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{60.023728, 34.882305, 30.725141, 23.756830, + 17.381020, 12.417609, 8.055475, 6.614935, + 2.795860, 1.865851}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {-.0102617, -.0035312, .0021014, -.0008060}, + {-.7580560, -.3769851, .1761713, -.0586073}, + {-.2591686, -.2691004, .1878514, -.0694273}, + {-.0208891, -.1227144, .2306072, -.0965567}, + {.0132584, 1.1111100, -.9323641, .3557015}, + {-.0034159, .2370956, -.3936912, .1506828}, + {.0010577, -.0035498, 1.1471586, -.5109746}, + {-.0002506, .0018335, .3051253, -.2509516}, + {.0000515, -.0002393, .0086517, .7824373}, + {-.0000207, .0000896, -.0019296, .4148456}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{42.149351, 23.588381, 19.082168, 13.653646, + 10.485149, 6.956310, 4.500166}, + std::vector{3, 3, 4, 4, 4, 4, 4}, + std::vector>{{.0045106, -.0015664}, + {.4332153, -.2091486}, + {.4836694, -.2429797}, + {.1599460, -.0949831}, + {-.0000752, .4890742}, + {.0019829, .6125045}, + {.0000215, .1037768}}, + std::vector{5, 5}, std::vector{5, 5}), + SlaterTypeAtomicShell(3, + std::vector{20.613942, 11.971861, + 7.727813, 4.914573, + 3.010806, 1.850632}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{.0213636}, + {.2073761}, + {.3760613}, + {.3657866}, + {.2027725}, + {.0472901}}, + std::vector{7}, std::vector{4})}), + SlaterTypeAtom( + 68, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Er + * + * Etot=-12498.152612131 Ekin=12498.152587436 + */ + SlaterTypeAtomicShell( + 0, + std::vector{85.931072, 66.831633, 55.449578, 32.064174, + 29.377976, 19.035249, 15.883516, 8.283918, + 6.636024, 3.191019, 2.316595, .928801, + .654626}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.0485327, .0148697, -.0053451, .0009742, -.0008132, + .0000424}, + {.9473026, -.3578143, .1642338, -.0765923, .0290884, + -.0068744}, + {.0058697, -.2448440, .1274811, -.0656094, .0235773, + -.0060613}, + {.0020520, 1.0938547, -.5556567, .2777018, -.1017614, + .0254395}, + {-.0014402, .1634661, -.3991710, .2085325, -.0824307, + .0190296}, + {.0011818, .0137503, .3885230, .1902680, -.1029788, + .0305394}, + {-.0008654, -.0058781, .9384419, -1.3586755, .5916649, + -.1521397}, + {.0002750, .0005687, .0416494, .9392049, -.3328291, + .0861686}, + {-.0001851, -.0004488, -.0170165, .4924208, -.5615885, + .1455416}, + {.0000437, .0001073, .0022935, .0076897, .8476603, + -.2177604}, + {-.0000256, -.0000571, -.0012783, -.0016570, .4077025, + -.2139872}, + {.0000066, .0000144, .0002947, .0002905, -.0015197, + .6387876}, + {-.0000037, -.0000081, -.0001643, -.0001516, .0008116, + .4611723}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{61.043988, 35.420505, 31.217644, 24.193456, + 17.664179, 12.614001, 8.181173, 6.710377, + 2.843177, 1.891215}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {-.0100085, -.0034223, .0020480, -.0007816}, + {-.7592956, -.3785849, .1772395, -.0586251}, + {-.2579810, -.2686831, .1892615, -.0692608}, + {-.0201252, -.1158590, .2303926, -.0947614}, + {.0124806, 1.1102095, -.9471917, .3567340}, + {-.0032226, .2316312, -.3773797, .1459313}, + {.0010046, -.0035060, 1.1517595, -.5129247}, + {-.0002378, .0017996, .2965331, -.2426016}, + {.0000490, -.0002289, .0083375, .7757857}, + {-.0000195, .0000850, -.0018204, .4197790}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{42.909407, 24.019173, 19.467034, 13.956931, + 10.665832, 7.079897, 4.572507}, + std::vector{3, 3, 4, 4, 4, 4, 4}, + std::vector>{{.0043587, -.0015138}, + {.4330911, -.2097478}, + {.4827766, -.2446104}, + {.1599957, -.0905378}, + {.0005929, .4925467}, + {.0019566, .6084119}, + {.0000476, .1013647}}, + std::vector{5, 5}, std::vector{5, 5}), + SlaterTypeAtomicShell(3, + std::vector{21.070163, 12.313465, + 7.999007, 5.097240, + 3.114795, 1.896657}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{.0209572}, + {.2040170}, + {.3705399}, + {.3674417}, + {.2081652}, + {.0511807}}, + std::vector{7}, std::vector{5})}), + SlaterTypeAtom( + 69, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Tm + * + * Etot=-12940.174228351 Ekin=12940.174228651 + */ + SlaterTypeAtomicShell( + 0, + std::vector{86.510536, 67.746514, 56.182403, 32.500079, + 29.732223, 19.530983, 16.170154, 8.413489, + 6.712172, 3.262439, 2.366025, 0.935103, + 0.657290}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0525804, 0.0160166, -0.0057355, 0.0010537, -0.0008459, + 0.0000341}, + {0.9438281, -0.3600923, 0.1654252, -0.0771179, 0.0291599, + -0.0068199}, + {0.0050971, -0.2454348, 0.1283859, -0.0662482, 0.0237378, + -0.0060733}, + {0.0021914, 1.1014411, -0.5613504, 0.2810609, -0.1026282, + 0.0254939}, + {-0.0015530, 0.1573033, -0.4044470, 0.2107338, -0.0827698, + 0.0188759}, + {0.0012376, 0.0122290, 0.3848124, 0.1755639, -0.0962917, + 0.0286524}, + {-0.0008732, -0.0048104, 0.9515652, -1.3483489, 0.5847885, + -0.1492318}, + {0.0002784, 0.0004004, 0.0406966, 0.9606634, -0.3483497, + 0.0898065}, + {-0.0001877, -0.0003404, -0.0165209, 0.4708714, -0.5433794, + 0.1391390}, + {0.0000456, 0.0000863, 0.0023078, 0.0072091, 0.8214232, + -0.2074243}, + {-0.0000262, -0.0000443, -0.0012604, -0.0013995, 0.4339192, + -0.2185653}, + {0.0000066, 0.0000108, 0.0002816, 0.0002416, -0.0010068, + 0.6423859}, + {-0.0000037, -0.0000061, -0.0001578, -0.0001263, 0.0005962, + 0.4555841}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{62.010689, 35.956011, 31.711451, 24.625796, + 17.939410, 12.772710, 8.329778, 6.821091, + 2.888972, 1.916143}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {-0.0098169, -0.0033363, 0.0020084, -0.0007630}, + {-0.7605188, -0.3801560, 0.1782536, -0.0586071}, + {-0.2567408, -0.2680982, 0.1902134, -0.0690668}, + {-0.0194750, -0.1091917, 0.2289664, -0.0931514}, + {0.0118209, 1.1116932, -0.9612153, 0.3587369}, + {-0.0030762, 0.2243828, -0.3646879, 0.1414263}, + {0.0009821, -0.0041181, 1.1548834, -0.5123905}, + {-0.0002295, 0.0018951, 0.2942109, -0.2375736}, + {0.0000469, -0.0002376, 0.0081770, 0.7686428}, + {-0.0000186, 0.0000881, -0.0017617, 0.4247497}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{43.554777, 24.422389, 19.822464, 14.199502, + 10.868032, 7.213810, 4.653229}, + std::vector{3, 3, 4, 4, 4, 4, 4}, + std::vector>{{0.0042963, -0.0014923}, + {0.4343149, -0.2109784}, + {0.4830166, -0.2465645}, + {0.1584186, -0.0872883}, + {0.0001377, 0.4951290}, + {0.0020536, 0.6061138}, + {0.0000566, 0.1004010}}, + std::vector{5, 5}, std::vector{5, 5}), + SlaterTypeAtomicShell(3, + std::vector{21.379996, 12.494944, + 8.057008, 5.103958, + 3.112255, 1.898043}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{0.0215569}, + {0.2134226}, + {0.3801615}, + {0.3618109}, + {0.1988927}, + {0.0477029}}, + std::vector{7}, std::vector{6})}), + SlaterTypeAtom( + 70, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Yb + * + * Etot=-13391.456011419 Ekin=13391.456004461 + */ + SlaterTypeAtomicShell( + 0, + std::vector{87.352555, 68.693248, 56.955480, 32.933882, + 30.102689, 19.971201, 16.452439, 8.583422, + 6.835797, 3.307811, 2.392500, 0.943977, + 0.661442}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0549290, 0.0167699, -0.0059576, 0.0011190, -0.0008872, + 0.0000427}, + {0.9418238, -0.3616179, 0.1662702, -0.0775525, 0.0292132, + -0.0067844}, + {0.0046308, -0.2459661, 0.1291897, -0.0667207, 0.0237863, + -0.0060366}, + {0.0022641, 1.1081762, -0.5664495, 0.2838694, -0.1031639, + 0.0254316}, + {-0.0016239, 0.1514344, -0.4090233, 0.2131653, -0.0833987, + 0.0188934}, + {0.0012787, 0.0112489, 0.3872147, 0.1647104, -0.0907385, + 0.0268814}, + {-0.0008808, -0.0041856, 0.9572081, -1.3432210, 0.5792017, + -0.1465111}, + {0.0002803, 0.0003093, 0.0401699, 0.9508381, -0.3444946, + 0.0879407}, + {-0.0001872, -0.0002793, -0.0159956, 0.4818862, -0.5405242, + 0.1375085}, + {0.0000450, 0.0000720, 0.0022075, 0.0071813, 0.8180796, + -0.2055766}, + {-0.0000259, -0.0000364, -0.0012057, -0.0014008, 0.4334979, + -0.2151780}, + {0.0000065, 0.0000090, 0.0002710, 0.0002435, -0.0009986, + 0.6397761}, + {-0.0000037, -0.0000051, -0.0001517, -0.0001272, 0.0005900, + 0.4572937}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{63.020058, 36.488320, 32.197498, 25.055410, + 18.221343, 12.943284, 8.468270, 6.924058, + 2.933562, 1.939912}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {-0.0095943, -0.0032402, 0.0019622, -0.0007424}, + {-0.7619618, -0.3817906, 0.1792671, -0.0585690}, + {-0.2553492, -0.2678048, 0.1914424, -0.0689512}, + {-0.0186672, -0.1033437, 0.2283450, -0.0917991}, + {0.0110206, 1.1127560, -0.9749620, 0.3604070}, + {-0.0028627, 0.2185524, -0.3511139, 0.1366692}, + {0.0009302, -0.0045317, 1.1577139, -0.5118509}, + {-0.0002145, 0.0019558, 0.2899645, -0.2316146}, + {0.0000436, -0.0002431, 0.0079605, 0.7618048}, + {-0.0000172, 0.0000900, -0.0016886, 0.4294879}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{44.380596, 24.846977, 20.192372, 14.457411, + 11.032791, 7.328845, 4.721620}, + std::vector{3, 3, 4, 4, 4, 4, 4}, + std::vector>{{0.0041230, -0.0014343}, + {0.4346080, -0.2116265}, + {0.4834056, -0.2488589}, + {0.1576035, -0.0811826}, + {-0.0000537, 0.4992367}, + {0.0021169, 0.6007440}, + {0.0000638, 0.0979458}}, + std::vector{5, 5}, std::vector{5, 5}), + SlaterTypeAtomicShell(3, + std::vector{21.813503, 12.812141, + 8.292375, 5.253542, + 3.193592, 1.935523}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{0.0212805}, + {0.2118029}, + {0.3779314}, + {0.3633646}, + {0.2009939}, + {0.0489053}}, + std::vector{7}, std::vector{7})}), + SlaterTypeAtom( + 71, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Lu + * + * Etot=-13851.807781166 Ekin=13851.807792702 + */ + SlaterTypeAtomicShell( + 0, + std::vector{88.158050, 69.634798, 57.735491, 33.352021, + 30.451377, 20.515313, 16.747706, 8.641112, + 6.885200, 3.414551, 2.490551, 1.042682, + 0.714282}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0576387, 0.0175358, -0.0061864, 0.0011281, -0.0008980, + 0.0001001}, + {0.9394633, -0.3631523, 0.1671104, -0.0780593, 0.0300289, + -0.0074363}, + {0.0041575, -0.2462672, 0.1298612, -0.0673942, 0.0246178, + -0.0064745}, + {0.0023438, 1.1156124, -0.5718910, 0.2877386, -0.1070141, + 0.0275966}, + {-0.0017115, 0.1444666, -0.4147604, 0.2154299, -0.0859171, + 0.0209398}, + {0.0013103, 0.0103281, 0.3794722, 0.1527775, -0.0878742, + 0.0262656}, + {-0.0008633, -0.0035161, 0.9751955, -1.3356485, 0.5894331, + -0.1556477}, + {0.0002871, 0.0002214, 0.0404550, 1.0165279, -0.3795159, + 0.0986737}, + {-0.0001989, -0.0002304, -0.0170584, 0.4144969, -0.5440145, + 0.1517480}, + {0.0000527, 0.0000694, 0.0026226, 0.0065050, 0.8646575, + -0.2360099}, + {-0.0000308, -0.0000355, -0.0014475, -0.0011621, 0.4084402, + -0.2254036}, + {0.0000075, 0.0000084, 0.0003134, 0.0001953, -0.0001496, + 0.5962871}, + {-0.0000039, -0.0000044, -0.0001612, -0.0000910, 0.0002725, + 0.5160913}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{63.903538, 37.008976, 32.687216, 25.543805, + 18.549954, 13.120080, 8.701682, 7.137705, + 3.013129, 2.003340}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {-0.0095090, -0.0032247, 0.0019176, -0.0007453}, + {-0.7636049, -0.3834107, 0.1808822, -0.0609848}, + {-0.2534685, -0.2696530, 0.1919663, -0.0719194}, + {-0.0182926, -0.1052442, 0.2230951, -0.0950623}, + {0.0105918, 1.1188188, -0.9702328, 0.3755839}, + {-0.0028147, 0.2181627, -0.3707397, 0.1434042}, + {0.0009634, -0.0060900, 1.1592111, -0.5233215}, + {-0.0002176, 0.0022206, 0.3057180, -0.2583804}, + {0.0000424, -0.0002813, 0.0080667, 0.8252859}, + {-0.0000170, 0.0001016, -0.0017811, 0.3776873}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{36.177588, 22.585179, 18.486867, 11.757966, + 8.137374, 5.658663, 3.305766, 1.885996, + 1.068929}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {0.0231651, -0.0098965, 0.0018859}, + {0.5665592, -0.2801740, 0.0567396}, + {0.4308225, -0.2340335, 0.0477682}, + {0.0576575, 0.3727748, -0.0887625}, + {-0.0106848, 0.6030118, -0.1436141}, + {0.0040573, 0.1974776, -0.0376242}, + {-0.0008520, 0.0070434, 0.3235841}, + {0.0003061, -0.0003280, 0.5505619}, + {-0.0000919, 0.0001115, 0.3110526}}, + std::vector{5, 5, 1}, std::vector{5, 5, 0}), + SlaterTypeAtomicShell(3, + std::vector{22.312950, 13.203800, + 8.660479, 5.596255, + 3.496657, 2.185855}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{0.0210973}, + {0.2095382}, + {0.3716656}, + {0.3644870}, + {0.1974277}, + {0.0408131}}, + std::vector{7}, std::vector{7})}), + SlaterTypeAtom( + 72, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Hf + * + * Etot=-14321.249598927 Ekin=14321.249546528 + */ + SlaterTypeAtomicShell( + 0, + std::vector{89.099347, 70.595058, 58.530393, 33.759966, + 30.773278, 21.051322, 17.029709, 8.701558, + 6.910123, 3.575255, 2.615632, 1.108804, + 0.745946}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0593139, 0.0181258, -0.0062930, 0.0011268, -0.0008874, + 0.0001295}, + {0.9380112, -0.3643254, 0.1677130, -0.0785363, 0.0307620, + -0.0078179}, + {0.0038582, -0.2466302, 0.1306699, -0.0680805, 0.0254374, + -0.0067590}, + {0.0023776, 1.1234995, -0.5778613, 0.2918173, -0.1108356, + 0.0290275}, + {-0.0017756, 0.1369382, -0.4214634, 0.2185992, -0.0885928, + 0.0222613}, + {0.0013330, 0.0093819, 0.3801780, 0.1371865, -0.0834064, + 0.0249158}, + {-0.0008402, -0.0029128, 0.9864267, -1.3270031, 0.5983667, + -0.1603694}, + {0.0002913, 0.0001369, 0.0402284, 1.0890100, -0.4195729, + 0.1091008}, + {-0.0002098, -0.0001807, -0.0178359, 0.3415474, -0.5495651, + 0.1614450}, + {0.0000614, 0.0000647, 0.0030870, 0.0056986, 0.8698370, + -0.2485256}, + {-0.0000346, -0.0000315, -0.0016332, -0.0006965, 0.4330566, + -0.2348173}, + {0.0000078, 0.0000069, 0.0003241, 0.0001214, 0.0009648, + 0.5762309}, + {-0.0000039, -0.0000034, -0.0001592, -0.0000516, -0.0001201, + 0.5417487}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{64.972139, 37.551689, 33.182576, 26.023296, + 18.862732, 13.291252, 8.935252, 7.356536, + 3.121242, 2.075235}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {-0.0092422, -0.0031320, 0.0018434, -0.0007320}, + {-0.7645456, -0.3846335, 0.1823390, -0.0631584}, + {-0.2525927, -0.2710027, 0.1923718, -0.0746601}, + {-0.0176393, -0.1042114, 0.2172157, -0.0979404}, + {0.0098567, 1.1221942, -0.9668551, 0.3906723}, + {-0.0026615, 0.2167617, -0.3884827, 0.1478441}, + {0.0009600, -0.0076668, 1.1618042, -0.5318386}, + {-0.0002111, 0.0024633, 0.3203760, -0.2871176}, + {0.0000389, -0.0003136, 0.0082773, 0.8638762}, + {-0.0000156, 0.0001076, -0.0017903, 0.3533917}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{37.087770, 23.120798, 18.932868, 12.064253, + 8.406485, 5.915269, 3.542840, 2.089406, + 1.221170}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {0.0211120, -0.0090204, 0.0019523}, + {0.5594538, -0.2785030, 0.0632842}, + {0.4371224, -0.2399802, 0.0554542}, + {0.0616689, 0.3585662, -0.0978792}, + {-0.0122587, 0.6033008, -0.1583776}, + {0.0047823, 0.2090239, -0.0579027}, + {-0.0010781, 0.0081207, 0.3372681}, + {0.0003847, -0.0004134, 0.5642177}, + {-0.0001112, 0.0001408, 0.2764801}}, + std::vector{5, 5, 2}, std::vector{5, 5, 0}), + SlaterTypeAtomicShell(3, + std::vector{22.572535, 13.324140, + 8.629242, 5.567960, + 3.525177, 2.245564}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{0.0225000}, + {0.2288594}, + {0.3954364}, + {0.3557229}, + {0.1652271}, + {0.0229193}}, + std::vector{7}, std::vector{7})}), + SlaterTypeAtom( + 73, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ta + * + * Etot=-14799.812390171 Ekin=14799.812372155 + */ + SlaterTypeAtomicShell( + 0, + std::vector{90.555103, 71.629551, 59.404889, 34.177342, + 31.149791, 21.516317, 17.314435, 8.785183, + 6.954670, 3.759950, 2.747928, 1.161882, + 0.770646}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0567981, 0.0178020, -0.0061247, 0.0011110, -0.0008554, + 0.0001409}, + {0.9403201, -0.3638414, 0.1677265, -0.0788913, 0.0313989, + -0.0080830}, + {0.0041386, -0.2471379, 0.1312004, -0.0684995, 0.0261277, + -0.0069715}, + {0.0022758, 1.1291387, -0.5819079, 0.2947295, -0.1141016, + 0.0300936}, + {-0.0017404, 0.1308367, -0.4266372, 0.2218121, -0.0912585, + 0.0232809}, + {0.0012991, 0.0090526, 0.3815128, 0.1287125, -0.0819476, + 0.0244529}, + {-0.0007993, -0.0026854, 0.9937583, -1.3260955, 0.6100448, + -0.1646856}, + {0.0002883, 0.0001092, 0.0405307, 1.1468343, -0.4503988, + 0.1167050}, + {-0.0002159, -0.0001667, -0.0188737, 0.2841795, -0.5680611, + 0.1729182}, + {0.0000681, 0.0000666, 0.0036098, 0.0054914, 0.8619316, + -0.2544259}, + {-0.0000363, -0.0000304, -0.0017927, -0.0004315, 0.4752824, + -0.2455030}, + {0.0000075, 0.0000062, 0.0003258, 0.0000951, 0.0018234, + 0.5663814}, + {-0.0000037, -0.0000030, -0.0001556, -0.0000385, -0.0003877, + 0.5538834}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{65.874762, 38.086014, 33.684651, 26.517276, + 19.188001, 13.458863, 9.170764, 7.578027, + 3.241023, 2.154956}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {-0.0091316, -0.0031103, 0.0018059, -0.0007296}, + {-0.7655184, -0.3858427, 0.1838251, -0.0652326}, + {-0.2514418, -0.2728045, 0.1931644, -0.0772562}, + {-0.0173825, -0.1056497, 0.2130961, -0.1005102}, + {0.0095100, 1.1275494, -0.9648948, 0.4040978}, + {-0.0026350, 0.2166180, -0.4084622, 0.1537052}, + {0.0010025, -0.0096886, 1.1666177, -0.5401288}, + {-0.0002177, 0.0027781, 0.3341146, -0.3158948}, + {0.0000384, -0.0003580, 0.0086087, 0.8898631}, + {-0.0000153, 0.0001168, -0.0017971, 0.3423313}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{37.575996, 23.498893, 19.288357, 12.337771, + 8.617462, 6.109997, 3.734351, 2.242696, + 1.328980}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {0.0211239, -0.0090616, 0.0021282}, + {0.5597205, -0.2808052, 0.0689308}, + {0.4353746, -0.2418178, 0.0606280}, + {0.0629273, 0.3538458, -0.1056734}, + {-0.0127969, 0.6079660, -0.1711138}, + {0.0051271, 0.2086217, -0.0713431}, + {-0.0012124, 0.0082707, 0.3548692}, + {0.0004205, -0.0003994, 0.5700377}, + {-0.0001175, 0.0001384, 0.2540052}}, + std::vector{5, 5, 3}, std::vector{5, 5, 0}), + SlaterTypeAtomicShell(3, + std::vector{23.099473, 13.699995, + 8.927752, 5.810732, + 3.709864, 2.355401}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{0.0220510}, + {0.2279771}, + {0.3971811}, + {0.3598951}, + {0.1554254}, + {0.0165094}}, + std::vector{7}, std::vector{7})}), + SlaterTypeAtom( + 74, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for W + * + * Etot=-15287.546162469 Ekin=15287.546102582 + */ + SlaterTypeAtomicShell( + 0, + std::vector{91.755953, 72.626980, 60.237715, 34.604318, + 31.511899, 21.938006, 17.586218, 8.892417, + 7.033853, 3.956290, 2.878493, 1.206903, + 0.791160}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0563746, 0.0179315, -0.0060883, 0.0011494, -0.0008679, + 0.0001551}, + {0.9407545, -0.3641739, 0.1680118, -0.0793836, 0.0320888, + -0.0083004}, + {0.0041240, -0.2476125, 0.1318742, -0.0689624, 0.0267751, + -0.0071409}, + {0.0022443, 1.1346802, -0.5862267, 0.2977056, -0.1172269, + 0.0309572}, + {-0.0017492, 0.1254240, -0.4322737, 0.2259587, -0.0944222, + 0.0242500}, + {0.0013089, 0.0085821, 0.3903929, 0.1180749, -0.0790656, + 0.0235910}, + {-0.0007912, -0.0024650, 0.9939518, -1.3257672, 0.6209382, + -0.1679155}, + {0.0002976, 0.0000847, 0.0408103, 1.1897745, -0.4689246, + 0.1202830}, + {-0.0002311, -0.0001547, -0.0198406, 0.2430628, -0.6005327, + 0.1874570}, + {0.0000761, 0.0000671, 0.0040284, 0.0059449, 0.8520441, + -0.2581941}, + {-0.0000379, -0.0000283, -0.0018574, -0.0003658, 0.5216925, + -0.2551460}, + {0.0000073, 0.0000055, 0.0003118, 0.0001010, 0.0024821, + 0.5606967}, + {-0.0000035, -0.0000026, -0.0001464, -0.0000408, -0.0005842, + 0.5601529}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{66.950836, 38.643624, 34.200713, 27.033162, + 19.511957, 13.606262, 9.466379, 7.833344, + 3.362330, 2.236298}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {-0.0088709, -0.0030309, 0.0017307, -0.0007074}, + {-0.7656930, -0.3865866, 0.1851489, -0.0671632}, + {-0.2512816, -0.2747749, 0.1931407, -0.0793745}, + {-0.0170537, -0.1065712, 0.2057719, -0.1015169}, + {0.0090132, 1.1323161, -0.9560905, 0.4142291}, + {-0.0025931, 0.2171661, -0.4433922, 0.1641555}, + {0.0010549, -0.0127777, 1.1720459, -0.5438365}, + {-0.0002184, 0.0032033, 0.3598858, -0.3508431}, + {0.0000360, -0.0004092, 0.0092493, 0.9098035}, + {-0.0000145, 0.0001284, -0.0018751, 0.3360113}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{38.504169, 24.042791, 19.742726, 12.667783, + 8.915037, 6.384653, 3.919845, 2.382645, + 1.423574}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {0.0192155, -0.0082510, 0.0020672}, + {0.5523440, -0.2789670, 0.0726445}, + {0.4415082, -0.2479188, 0.0662618}, + {0.0672031, 0.3360111, -0.1081430}, + {-0.0142263, 0.6086477, -0.1802547}, + {0.0056715, 0.2234136, -0.0888698}, + {-0.0013207, 0.0094148, 0.3701479}, + {0.0004539, -0.0005802, 0.5737241}, + {-0.0001242, 0.0001644, 0.2386444}}, + std::vector{5, 5, 4}, std::vector{5, 5, 0}), + SlaterTypeAtomicShell(3, + std::vector{23.482851, 13.966058, + 9.123084, 6.021852, + 3.920505, 2.515460}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{0.0224768}, + {0.2342310}, + {0.4001271}, + {0.3529661}, + {0.1452384}, + {0.0142784}}, + std::vector{7}, std::vector{7})}), + SlaterTypeAtom( + 75, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Re + * + * Etot=-15784.532983147 Ekin=15784.533014053 + */ + SlaterTypeAtomicShell( + 0, + std::vector{92.339350, 73.536027, 60.962814, 35.060807, + 31.839262, 22.365935, 17.850392, 9.008373, + 7.134456, 4.172463, 3.011416, 1.244577, + .807746}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.0608749, .0192109, -.0064404, .0012762, -.0009445, + .0001750}, + {.9367511, -.3665220, .1690527, -.0801299, .0328811, + -.0084767}, + {.0034534, -.2481520, .1328665, -.0696831, .0274705, + -.0072893}, + {.0023651, 1.1399561, -.5909589, .3010568, -.1203448, + .0316391}, + {-.0018646, .1219206, -.4403300, .2312138, -.0980775, + .0251350}, + {.0014001, .0074216, .4040010, .1045431, -.0743190, + .0222123}, + {-.0008264, -.0019718, .9915362, -1.3244010, .6301334, + -.1697214}, + {.0003256, -.0000052, .0410669, 1.2274202, -.4796200, + .1209492}, + {-.0002623, -.0000924, -.0208435, .2074168, -.6433998, + .2037938}, + {.0000883, .0000505, .0043834, .0071896, .8367429, + -.2580699}, + {-.0000405, -.0000182, -.0018423, -.0004726, .5769620, + -.2655703}, + {.0000073, .0000034, .0002864, .0001308, .0031160, + .5556794}, + {-.0000035, -.0000016, -.0001334, -.0000543, -.0007880, + .5641748}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{67.926990, 39.178277, 34.698572, 27.543233, + 19.862335, 13.806206, 9.729731, 8.070798, + 3.490619, 2.324200}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {.0087133, -.0029910, .0016831, -.0006958}, + {.7667356, -.3877729, .1866740, -.0690519}, + {.2501406, -.2774777, .1943937, -.0817402}, + {.0167272, -.1104203, .2026724, -.1032476}, + {-.0086089, 1.1371397, -.9504868, .4231178}, + {.0025370, .2211445, -.4736898, .1743824}, + {-.0010798, -.0152577, 1.1779038, -.5488668}, + {.0002179, .0035462, .3778104, -.3813638}, + {-.0000341, -.0004565, .0098565, .9217272}, + {.0000138, .0001373, -.0019205, .3380931}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{40.024199, 24.780256, 20.314071, 13.074404, + 9.341177, 6.767067, 4.115949, 2.531393, + 1.525586}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0154979, -.0066257, .0017658}, + {.5364331, -.2724478, .0744329}, + {.4555213, -.2581266, .0728879}, + {.0756556, .3004991, -.1042631}, + {-.0169360, .5999957, -.1833925}, + {.0064777, .2622232, -.1152684}, + {-.0014048, .0120350, .3770492}, + {.0004941, -.0011158, .5791345}, + {-.0001329, .0001970, .2292808}}, + std::vector{5, 5, 5}, std::vector{5, 5, 0}), + SlaterTypeAtomicShell(3, + std::vector{24.113043, 14.483275, + 9.678188, 6.537670, + 4.313282, 2.781860}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{.0212201}, + {.2202679}, + {.3761031}, + {.3647516}, + {.1610614}, + {.0176338}}, + std::vector{7}, std::vector{7})}), + SlaterTypeAtom( + 76, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Os + * + * Etot=-16290.648385123 Ekin=16290.648421149 + */ + SlaterTypeAtomicShell( + 0, + std::vector{94.092123, 74.612868, 61.895874, 35.501252, + 32.311264, 22.659050, 18.132147, 9.140779, + 7.303703, 4.343471, 3.121391, 1.290204, + .828961}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.0560322, .0182442, -.0061114, .0013047, -.0009591, + .0001916}, + {.9411707, -.3649413, .1687129, -.0804974, .0334977, + -.0086843}, + {.0040197, -.2485958, .1329852, -.0697031, .0278678, + -.0074008}, + {.0022058, 1.1423518, -.5923818, .3022726, -.1225459, + .0322926}, + {-.0017615, .1183385, -.4409395, .2342012, -.1010020, + .0260813}, + {.0013422, .0080215, .4082128, .1060591, -.0764847, + .0227584}, + {-.0008061, -.0022939, .9886494, -1.3352689, .6450788, + -.1742512}, + {.0003351, .0000781, .0431779, 1.2510503, -.4725326, + .1166296}, + {-.0002764, -.0001594, -.0230068, .1858637, -.6945430, + .2249225}, + {.0000907, .0000716, .0047499, .0092924, .8479381, + -.2687433}, + {-.0000397, -.0000260, -.0019029, -.0008707, .5964143, + -.2689985}, + {.0000069, .0000047, .0002848, .0001859, .0033887, + .5538469}, + {-.0000033, -.0000022, -.0001303, -.0000771, -.0008317, + .5677691}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{68.850122, 39.720013, 35.210952, 28.070224, + 20.211146, 14.001487, 10.007660, 8.311499, + 3.613318, 2.404538}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {.0085965, -.0029679, .0016421, -.0006856}, + {.7673270, -.3887157, .1881006, -.0709106}, + {.2493593, -.2799362, .1951698, -.0837720}, + {.0166413, -.1137471, .1984445, -.1039109}, + {-.0083861, 1.1411105, -.9426703, .4298548}, + {.0025608, .2254400, -.5088358, .1874653}, + {-.0011390, -.0181768, 1.1866300, -.5547657}, + {.0002232, .0039013, .3972597, -.4125104}, + {-.0000330, -.0005007, .0104369, .9402133}, + {.0000136, .0001449, -.0019585, .3331557}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{40.756046, 25.241086, 20.717645, 13.383221, + 9.576954, 6.964384, 4.270338, 2.617713, + 1.568701}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0147734, -.0063355, .0017451}, + {.5332993, -.2727412, .0774501}, + {.4571810, -.2619103, .0768707}, + {.0779981, .2909107, -.1055065}, + {-.0174478, .6086471, -.1940807}, + {.0066873, .2626230, -.1257365}, + {-.0014442, .0118827, .4032371}, + {.0004824, -.0008396, .5725606}, + {-.0001297, .0002420, .2204363}}, + std::vector{5, 5, 5}, std::vector{5, 5, 1}), + SlaterTypeAtomicShell(3, + std::vector{24.530200, 14.751454, + 9.837503, 6.692180, + 4.453285, 2.851061}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{.0213856}, + {.2266958}, + {.3843619}, + {.3600703}, + {.1479496}, + {.0132543}}, + std::vector{7}, std::vector{7})}), + SlaterTypeAtom( + 77, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ir + * + * Etot=-16806.11293237 Ekin=16806.112983194 + */ + SlaterTypeAtomicShell( + 0, + std::vector{95.032583, 75.575655, 62.684408, 35.958786, + 32.687170, 23.004698, 18.395302, 9.285849, + 7.566137, 4.491834, 3.226227, 1.331963, + 0.847928}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0575478, 0.0188356, -0.0062462, 0.0014064, -0.0010843, + 0.0002313}, + {0.9398472, -0.3660565, 0.1692949, -0.0811286, 0.0342940, + -0.0088831}, + {0.0037623, -0.2491259, 0.1337239, -0.0702059, 0.0283241, + -0.0074879}, + {0.0022281, 1.1461907, -0.5958096, 0.3048080, -0.1249572, + 0.0328172}, + {-0.0017968, 0.1154383, -0.4463345, 0.2390473, -0.1051792, + 0.0271978}, + {0.0013880, 0.0074219, 0.4224641, 0.0973735, -0.0719112, + 0.0213428}, + {-0.0008335, -0.0020932, 0.9817089, -1.3393999, 0.6537300, + -0.1760109}, + {0.0003797, 0.0000516, 0.0456034, 1.2621349, -0.4328908, + 0.1012082}, + {-0.0003174, -0.0001412, -0.0253761, 0.1770200, -0.7636726, + 0.2503733}, + {0.0000943, 0.0000634, 0.0046183, 0.0124722, 0.8523744, + -0.2752393}, + {-0.0000405, -0.0000219, -0.0018146, -0.0015888, 0.6094617, + -0.2685050}, + {0.0000069, 0.0000038, 0.0002607, 0.0002723, 0.0037408, + 0.5479532}, + {-0.0000032, -0.0000018, -0.0001175, -0.0001132, -0.0009311, + 0.5742112}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{70.152737, 40.345105, 35.784105, 28.613630, + 20.480824, 14.033605, 10.321772, 8.552420, + 3.740117, 2.489419}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {0.0081514, -0.0028196, 0.0015418, -0.0006495}, + {0.7648176, -0.3879687, 0.1886968, -0.0723548}, + {0.2521346, -0.2802834, 0.1941492, -0.0845182}, + {0.0164528, -0.1084036, 0.1892031, -0.1010856}, + {-0.0077627, 1.1435486, -0.9405451, 0.4359814}, + {0.0025114, 0.2224297, -0.5539556, 0.2049897}, + {-0.0012187, -0.0246838, 1.2171566, -0.5678673}, + {0.0002196, 0.0045298, 0.4181399, -0.4443678}, + {-0.0000299, -0.0005710, 0.0110103, 0.9524221}, + {0.0000125, 0.0001600, -0.0019747, 0.3342233}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{41.611811, 25.711049, 21.115165, 13.665803, + 9.750244, 7.096141, 4.480287, 2.743124, + 1.639544}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {0.0138156, -0.0059367, 0.0016946}, + {0.5303204, -0.2730441, 0.0802993}, + {0.4595620, -0.2660764, 0.0810360}, + {0.0795686, 0.2879990, -0.1091198}, + {-0.0178901, 0.6260528, -0.2059996}, + {0.0071068, 0.2484066, -0.1372111}, + {-0.0016453, 0.0110728, 0.4154586}, + {0.0005016, -0.0003291, 0.5746340}, + {-0.0001317, 0.0002058, 0.2194030}}, + std::vector{5, 5, 5}, std::vector{5, 5, 2}), + SlaterTypeAtomicShell(3, + std::vector{24.853136, 14.911967, + 9.790906, 6.623491, + 4.425274, 2.775013}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{0.0221288}, + {0.2421892}, + {0.4144238}, + {0.3445352}, + {0.1168838}, + {0.0071534}}, + std::vector{7}, std::vector{7})}), + SlaterTypeAtom( + 78, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Pt + * + * Etot=-17331.069712924 Ekin=17331.069666319 + */ + SlaterTypeAtomicShell( + 0, + std::vector{96.326260, 76.585788, 63.520880, 36.406532, + 33.061689, 23.311950, 18.635661, 9.434858, + 7.795365, 4.597687, 3.229778, 1.315052, + 0.814405}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0564219, 0.0188347, -0.0061649, 0.0015119, -0.0011155, + 0.0003141}, + {0.9409199, -0.3661319, 0.1694500, -0.0816891, 0.0347209, + -0.0082844}, + {0.0038348, -0.2497546, 0.1344304, -0.0705321, 0.0286654, + -0.0066957}, + {0.0021731, 1.1499398, -0.5990768, 0.3069318, -0.1266740, + 0.0297998}, + {-0.0017725, 0.1121623, -0.4515767, 0.2450292, -0.1085978, + 0.0262673}, + {0.0013857, 0.0068843, 0.4440276, 0.0824652, -0.0658450, + 0.0156943}, + {-0.0008341, -0.0019294, 0.9679411, -1.3398353, 0.6587665, + -0.1581776}, + {0.0004007, 0.0000168, 0.0461103, 1.2784192, -0.4004553, + 0.0730283}, + {-0.0003332, -0.0001112, -0.0260532, 0.1657517, -0.8189454, + 0.2559009}, + {0.0000854, 0.0000508, 0.0039709, 0.0138817, 0.9091481, + -0.2880679}, + {-0.0000346, -0.0000154, -0.0014705, -0.0016521, 0.5691530, + -0.1989232}, + {0.0000060, 0.0000028, 0.0002134, 0.0002897, 0.0036314, + 0.4686110}, + {-0.0000027, -0.0000012, -0.0000959, -0.0001312, -0.0011112, + 0.6365237}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{71.132349, 40.899509, 36.308364, 29.162881, + 20.835297, 14.228098, 10.647981, 8.812642, + 3.881013, 2.545074}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {0.0080028, -0.0027812, 0.0014955, -0.0006284}, + {0.7649351, -0.3886250, 0.1899808, -0.0734491}, + {0.2518587, -0.2828016, 0.1947511, -0.0855462}, + {0.0164634, -0.1118545, 0.1846430, -0.1001655}, + {-0.0075913, 1.1462945, -0.9299511, 0.4365823}, + {0.0025906, 0.2295579, -0.6060208, 0.2217194}, + {-0.0013155, -0.0293458, 1.2340786, -0.5672633}, + {0.0002246, 0.0049111, 0.4443816, -0.4753283}, + {-0.0000282, -0.0006004, 0.0116953, 0.9420593}, + {0.0000120, 0.0001504, -0.0017708, 0.3567214}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{42.292119, 26.205977, 21.565757, 14.108561, + 10.150504, 7.418553, 4.495700, 2.690771, + 1.553534}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {0.0132242, -0.0057286, 0.0016021}, + {0.5249554, -0.2719710, 0.0798355}, + {0.4609842, -0.2701972, 0.0817939}, + {0.0839452, 0.2564342, -0.0964965}, + {-0.0173010, 0.6251140, -0.2107496}, + {0.0063002, 0.2788872, -0.1374803}, + {-0.0012098, 0.0119996, 0.4537196}, + {0.0003620, -0.0002754, 0.5480134}, + {-0.0001024, 0.0004127, 0.2178775}}, + std::vector{5, 5, 5}, std::vector{5, 5, 4}), + SlaterTypeAtomicShell(3, + std::vector{25.359777, 15.274529, + 10.107702, 6.937964, + 4.649549, 2.821879}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{0.0216615}, + {0.2402114}, + {0.4073683}, + {0.3475160}, + {0.1182301}, + {0.0072572}}, + std::vector{7}, std::vector{7})}), + SlaterTypeAtom( + 79, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Au + * + * Etot=-17865.399825117 Ekin=17865.399642111 + */ + SlaterTypeAtomicShell( + 0, + std::vector{97.761363, 77.616148, 64.400892, 36.850898, + 33.489537, 23.594782, 18.894147, 9.575477, + 8.034410, 4.758171, 3.330133, 1.328966, + .813779}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.0543021, .0184536, -.0059880, .0015601, -.0011655, + .0003138}, + {.9428745, -.3655835, .1694183, -.0821448, .0353116, + -.0081410}, + {.0040559, -.2501566, .1347860, -.0707136, .0290014, + -.0065495}, + {.0020902, 1.1528366, -.6013187, .3086211, -.1286260, + .0292497}, + {-.0017218, .1088843, -.4539311, .2492703, -.1121056, + .0262101}, + {.0013678, .0069891, .4579027, .0763151, -.0632900, + .0145596}, + {-.0008352, -.0020457, .9578920, -1.3464690, .6687089, + -.1551612}, + {.0004369, .0000622, .0487899, 1.3024738, -.3554815, + .0544673}, + {-.0003686, -.0001485, -.0287839, .1453872, -.8961654, + .2735870}, + {.0000857, .0000571, .0039194, .0162429, .9132912, + -.2848893}, + {-.0000332, -.0000168, -.0013915, -.0019199, .5859752, + -.1892946}, + {.0000054, .0000029, .0001906, .0003148, .0039779, + .4556329}, + {-.0000025, -.0000013, -.0000847, -.0001349, -.0006598, + .6453387}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{72.250241, 41.486656, 36.856869, 29.730268, + 21.210778, 14.475122, 10.912089, 9.042813, + 4.012662, 2.634539}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {.0077449, -.0027189, .0014393, -.0006084}, + {.7638459, -.3885513, .1908883, -.0748442}, + {.2529503, -.2865510, .1961952, -.0872579}, + {.0164249, -.1174461, .1824186, -.1000962}, + {-.0072231, 1.1486521, -.9201386, .4381126}, + {.0024886, .2380258, -.6438703, .2382120}, + {-.0012906, -.0324829, 1.2469365, -.5746359}, + {.0002131, .0052408, .4580559, -.5016528}, + {-.0000245, -.0006499, .0123820, .9473055}, + {.0000109, .0001571, -.0017885, .3639469}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{43.833656, 26.923095, 22.141347, 14.590183, + 10.636243, 7.807086, 4.671112, 2.813334, + 1.632420}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0107826, -.0046522, .0013473}, + {.5107522, -.2660895, .0801907}, + {.4705240, -.2778470, .0867188}, + {.0930676, .2150605, -.0858641}, + {-.0188622, .6142858, -.2105302}, + {.0064919, .3253332, -.1644004}, + {-.0011401, .0140492, .4600836}, + {.0003642, -.0011867, .5493649}, + {-.0000945, .0002807, .2129632}}, + std::vector{5, 5, 5}, std::vector{5, 5, 5}), + SlaterTypeAtomicShell(3, + std::vector{25.916349, 15.690312, + 10.503734, 7.320309, + 4.940163, 3.007791}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{.0208736}, + {.2340553}, + {.3940648}, + {.3548888}, + {.1253131}, + {.0078850}}, + std::vector{7}, std::vector{7})}), + SlaterTypeAtom( + 80, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Hg + * + * Etot=-18408.991254661 Ekin=18408.991325992 + */ + SlaterTypeAtomicShell( + 0, + std::vector{98.407393, 78.536315, 65.150893, 37.330051, + 33.891651, 23.937157, 19.164856, 9.688704, + 8.234789, 5.007613, 3.538904, 1.429284, + .889673}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.0579610, .0194801, -.0063260, .0017158, -.0013031, + .0002967}, + {.9396339, -.3674712, .1703640, -.0829030, .0362685, + -.0092173}, + {.0034806, -.2505531, .1353694, -.0712106, .0296133, + -.0076291}, + {.0022126, 1.1554335, -.6037821, .3108227, -.1314979, + .0337279}, + {-.0018310, .1076018, -.4588287, .2536265, -.1162904, + .0296292}, + {.0014765, .0064621, .4677998, .0716950, -.0616309, + .0180210}, + {-.0009038, -.0018700, .9536886, -1.3535425, .6825517, + -.1795999}, + {.0005319, .0000330, .0528794, 1.3570118, -.3165944, + .0516334}, + {-.0004669, -.0001321, -.0333178, .0914619, -.9896312, + .3312508}, + {.0001088, .0000568, .0045738, .0208747, .8675572, + -.2900936}, + {-.0000408, -.0000156, -.0015571, -.0026074, .6694894, + -.2681278}, + {.0000063, .0000026, .0001996, .0003808, .0040119, + .5425470}, + {-.0000029, -.0000012, -.0000884, -.0001569, -.0009913, + .5775647}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{73.351279, 42.080191, 37.417209, 30.282585, + 21.476918, 14.469768, 11.281557, 9.281333, + 4.128865, 2.755971}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {.0075136, -.0026374, .0013778, -.0005876}, + {.7624465, -.3884233, .1917436, -.0767222}, + {.2542785, -.2859315, .1950097, -.0882093}, + {.0165738, -.1117375, .1740701, -.0975212}, + {-.0070305, 1.1502851, -.9187055, .4453609}, + {.0027227, .2404704, -.7318203, .2750105}, + {-.0015470, -.0441605, 1.3194948, -.6064221}, + {.0002295, .0058860, .4795723, -.5367627}, + {-.0000261, -.0007330, .0132060, .9708366}, + {.0000118, .0001864, -.0020977, .3524783}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{45.619372, 27.639683, 22.702681, 14.977821, + 11.080054, 8.180613, 4.964891, 3.064010, + 1.838315}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0085415, -.0036231, .0011554}, + {.4974644, -.2606256, .0829471}, + {.4798983, -.2843293, .0947075}, + {.1024998, .1842863, -.0835224}, + {-.0224210, .5966800, -.2062859}, + {.0075717, .3659305, -.2089329}, + {-.0013650, .0178022, .4474578}, + {.0004448, -.0016043, .5721079}, + {-.0001132, .0003513, .2025146}}, + std::vector{5, 5, 5}, std::vector{5, 5, 5}), + SlaterTypeAtomicShell(3, + std::vector{26.289706, 15.957370, + 10.811471, 7.904799, + 5.582508, 3.629353}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{.0211615}, + {.2376280}, + {.3651802}, + {.3305479}, + {.1606072}, + {.0167193}}, + std::vector{7}, std::vector{7})}), + SlaterTypeAtom( + 81, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Tl + * + * Etot=-18961.824641669 Ekin=18961.824692369 + */ + SlaterTypeAtomicShell( + 0, + std::vector{103.436743, 79.972778, 66.565494, 37.786246, + 34.935192, 23.854182, 19.646005, 13.028118, + 9.620853, 4.644696, 3.495830, 1.538362, + 1.003827}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3}, + std::vector>{ + {.0362873, -.0135523, -.0047341, .0016226, -.0004058, + -.0000267}, + {.9589419, .3574259, .1674107, -.0826433, .0354640, + -.0099642}, + {.0066211, .2506907, .1327365, -.0689918, .0308879, + -.0091753}, + {.0015190, -1.1474438, -.5935397, .3042875, -.1346307, + .0393116}, + {-.0012862, -.1079625, -.4324982, .2463570, -.1017426, + .0275214}, + {.0011015, -.0123038, .3950645, .1509260, -.1948673, + .0685918}, + {-.0006941, .0047949, .9966690, -1.3930532, .9191113, + -.2901465}, + {.0003319, -.0007067, .0423874, .1038870, .4950242, + -.1906808}, + {-.0002887, .0006847, -.0215247, 1.3241911, -1.7634271, + .6068776}, + {.0000517, -.0001254, .0020271, .0216616, .9924953, + -.3654071}, + {-.0000305, .0000650, -.0012026, -.0060608, .4175842, + -.2389689}, + {.0000058, -.0000119, .0002046, .0007527, .0021033, + .6377681}, + {-.0000026, .0000053, -.0000905, -.0003113, -.0003923, + .5057159}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{75.656351, 42.807966, 38.003252, 22.085285, + 22.083330, 12.487931, 12.486752, 8.716768, + 4.389847, 3.082472, 1.207403, .752814}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-.0064952, -.0019997, .0006459, -.0001679, .0000629}, + {-.7572746, -.3871171, .1935249, -.0794898, .0169105}, + {-.2559114, -.2490638, .1318632, -.0528984, .0117490}, + {-.0269090, .8688399, -.5375109, .2373849, -.0513271}, + {.0181179, .2174464, -.3238680, .1855248, -.0371981}, + {.0068118, -.0867369, .4786939, -.0110430, .0098532}, + {-.0094842, .2037032, -.1209031, .0787084, -.0283733}, + {-.0019129, .0130402, .8544410, -1.0296244, .2378189}, + {.0002001, -.0009163, .0136323, .8817594, -.2194381}, + {-.0000888, .0002706, -.0025062, .4664222, -.1713440}, + {.0000150, -.0000415, .0003067, .0053703, .5027994}, + {-.0000071, .0000193, -.0001462, -.0010483, .5933590}}, + std::vector{3, 3, 3, 3, 1}, + std::vector{3, 3, 3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{47.191938, 28.279271, 23.220471, 15.344936, + 11.487604, 8.518873, 5.232079, 3.290478, + 2.031593}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0071032, -.0029673, .0010243}, + {.4876249, -.2569474, .0859108}, + {.4858872, -.2891861, .1018045}, + {.1105288, .1592499, -.0811377}, + {-.0255889, .5824509, -.2041891}, + {.0084954, .3984668, -.2474161}, + {-.0015683, .0212979, .4377690}, + {.0005196, -.0020300, .5971334}, + {-.0001307, .0004139, .1872996}}, + std::vector{5, 5, 5}, std::vector{5, 5, 5}), + SlaterTypeAtomicShell(3, + std::vector{26.929334, 16.499440, + 11.444569, 7.430050, + 6.673895, 3.999648}, + std::vector{4, 4, 4, 5, 4, 4}, + std::vector>{{.0198621}, + {.2204053}, + {.3447011}, + {-.5466218}, + {1.0381904}, + {.0224705}}, + std::vector{7}, std::vector{7})}), + SlaterTypeAtom( + 82, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Pb + * + * Etot=-19524.007861032 Ekin=19524.007912162 + */ + SlaterTypeAtomicShell( + 0, + std::vector{104.713731, 80.980311, 67.443613, 38.232020, + 35.410237, 23.936443, 19.871630, 13.328775, + 9.876587, 4.707823, 3.603001, 1.658677, + 1.106132}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3}, + std::vector>{ + {.0357835, -.0133949, -.0046674, .0016673, -.0005456, + -.0000060}, + {.9594008, .3572940, .1675779, -.0831242, .0363675, + -.0109998}, + {.0066848, .2507875, .1328456, -.0690761, .0311197, + -.0100100}, + {.0014634, -1.1498639, -.5952044, .3056666, -.1366460, + .0431166}, + {-.0012352, -.1051112, -.4319426, .2493879, -.1064756, + .0310454}, + {.0011039, -.0130036, .4303434, .1572893, -.2062312, + .0792624}, + {-.0007232, .0054974, .9616885, -1.4300343, .9689970, + -.3316759}, + {.0003444, -.0008731, .0424207, .0444109, .5631927, + -.2285084}, + {-.0002988, .0008173, -.0213589, 1.4038909, -1.8737720, + .6933279}, + {.0000554, -.0001519, .0020112, .0245098, 1.0535374, + -.4056403}, + {-.0000348, .0000855, -.0012768, -.0079952, .3641069, + -.2762494}, + {.0000070, -.0000161, .0002288, .0009826, .0019375, + .6948970}, + {-.0000031, .0000071, -.0000983, -.0004023, -.0002348, + .4758364}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{76.554960, 43.341456, 38.511710, 22.531112, + 22.530723, 12.764238, 12.761651, 8.920439, + 4.517615, 3.250700, 1.317867, .862335}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-.0064480, -.0019852, .0006398, -.0001646, .0000868}, + {-.7581928, -.3882040, .1948833, -.0816246, .0201172}, + {-.2546097, -.2489790, .1322020, -.0539589, .0141512}, + {-.0271564, .8475489, -.5216424, .2348838, -.0589523}, + {.0181643, .2339482, -.3303467, .1926048, -.0429587}, + {.0068604, -.0902468, .4957004, -.0115094, .0195882}, + {-.0095047, .2126152, -.1666253, .1080039, -.0452860}, + {-.0019622, .0135810, .8705878, -1.0823431, .2847161}, + {.0002231, -.0010285, .0148526, .8888882, -.2452225}, + {-.0001051, .0003307, -.0031175, .4730256, -.2310488}, + {.0000183, -.0000500, .0003677, .0055654, .6043551}, + {-.0000089, .0000238, -.0001793, -.0010837, .5081607}}, + std::vector{3, 3, 3, 3, 2}, + std::vector{3, 3, 3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{48.110533, 28.750592, 23.625068, 15.597300, + 11.717172, 8.758467, 5.493821, 3.502864, + 2.194676}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0066542, -.0027646, .0010049}, + {.4850206, -.2571754, .0897676}, + {.4873804, -.2921051, .1076060}, + {.1135528, .1563671, -.0854359}, + {-.0282049, .5803236, -.2073003}, + {.0096674, .4007025, -.2740188}, + {-.0018642, .0234373, .4310208}, + {.0005995, -.0021613, .6235440}, + {-.0001452, .0004025, .1733214}}, + std::vector{5, 5, 5}, std::vector{5, 5, 5}), + SlaterTypeAtomicShell(3, + std::vector{27.357639, 16.730728, + 11.435776, 7.517999, + 6.778528, 4.158712}, + std::vector{4, 4, 4, 5, 4, 4}, + std::vector>{{.0198836}, + {.2303157}, + {.3705979}, + {-.4764123}, + {.9348401}, + {.0189720}}, + std::vector{7}, std::vector{7})}), + SlaterTypeAtom( + 83, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Bi + * + * Etot=-20095.586252534 Ekin=20095.586220804 + */ + SlaterTypeAtomicShell( + 0, + std::vector{106.328367, 82.011128, 68.287892, 38.691586, + 35.822829, 24.123508, 20.086799, 13.611590, + 10.116856, 4.757245, 3.651788, 1.800290, + 1.214185}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0341165, -0.0131842, -0.0045474, 0.0016852, -0.0006315, + 0.0000292}, + {0.9609275, 0.3570209, 0.1676222, -0.0835377, 0.0371747, + -0.0119129}, + {0.0068733, 0.2516096, 0.1335414, -0.0695053, 0.0315991, + -0.0107393}, + {0.0013863, -1.1526401, -0.5976714, 0.3075901, -0.1391048, + 0.0464098}, + {-0.0011885, -0.1029109, -0.4346625, 0.2536983, -0.1111024, + 0.0344120}, + {0.0011064, -0.0127695, 0.4668267, 0.1503135, -0.2091749, + 0.0859595}, + {-0.0007403, 0.0055944, 0.9293840, -1.4522977, 1.0094573, + -0.3674193}, + {0.0003585, -0.0009181, 0.0417890, -0.0015770, 0.6240979, + -0.2670749}, + {-0.0003104, 0.0008509, -0.0208257, 1.4684493, -1.9777161, + 0.7774072}, + {0.0000583, -0.0001609, 0.0018976, 0.0267628, 1.1542176, + -0.4649991}, + {-0.0000389, 0.0000966, -0.0012839, -0.0098271, 0.2728694, + -0.2947517}, + {0.0000087, -0.0000202, 0.0002627, 0.0013465, 0.0017622, + 0.7166164}, + {-0.0000036, 0.0000084, -0.0001055, -0.0005222, -0.0000350, + 0.4890306}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{77.331767, 43.879146, 39.038245, 23.017341, + 23.016667, 13.120480, 13.118232, 9.144629, + 4.600151, 3.378836, 1.434936, 0.962057}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-0.0064626, -0.0019930, 0.0006432, -0.0001589, 0.0001014}, + {-0.7587573, -0.3891162, 0.1961518, -0.0837354, 0.0227372}, + {-0.2533289, -0.2484193, 0.1322456, -0.0547555, 0.0159566}, + {-0.0279196, 0.8190471, -0.4991285, 0.2292839, -0.0634256}, + {0.0186526, 0.2541202, -0.3359387, 0.2003211, -0.0485307}, + {0.0070199, -0.0927949, 0.5089767, -0.0086403, 0.0238021}, + {-0.0098684, 0.2246144, -0.2343160, 0.1417611, -0.0623101}, + {-0.0019658, 0.0132236, 0.9052883, -1.1359968, 0.3290626}, + {0.0002409, -0.0010616, 0.0161545, 0.9326104, -0.2744868}, + {-0.0001225, 0.0003731, -0.0040087, 0.4395444, -0.2762268}, + {0.0000222, -0.0000563, 0.0004757, 0.0050712, 0.6733935}, + {-0.0000106, 0.0000261, -0.0002207, -0.0011365, 0.4608023}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{49.029127, 29.255646, 24.066237, 15.927546, + 12.051763, 9.043747, 5.731630, 3.700914, + 2.334962}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {0.0061976, -0.0025577, 0.0009800}, + {0.4807398, -0.2564407, 0.0929027}, + {0.4887512, -0.2947678, 0.1130701}, + {0.1183975, 0.1409257, -0.0842736}, + {-0.0303032, 0.5729942, -0.2072524}, + {0.0103129, 0.4192902, -0.3041246}, + {-0.0020116, 0.0259087, 0.4251471}, + {0.0006383, -0.0024127, 0.6482395}, + {-0.0001485, 0.0004005, 0.1595972}}, + std::vector{5, 5, 5}, std::vector{5, 5, 5}), + SlaterTypeAtomicShell(3, + std::vector{27.764767, 16.963291, + 11.441274, 7.601823, + 6.885683, 4.337840}, + std::vector{4, 4, 4, 5, 4, 4}, + std::vector>{{0.0199837}, + {0.2393246}, + {0.3989225}, + {-0.4013883}, + {0.8246315}, + {0.0164899}}, + std::vector{7}, std::vector{7})}), + SlaterTypeAtom( + 84, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Po + * + * Etot=-20676.500744145 Ekin=20676.500625502 + */ + SlaterTypeAtomicShell( + 0, + std::vector{107.662632, 83.017194, 69.115164, 39.156661, + 36.235025, 24.316654, 20.292194, 13.862770, + 10.340302, 4.835940, 3.714369, 1.941823, + 1.311138}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3}, + std::vector>{ + {.0335408, -.0132086, -.0045048, .0017741, -.0007062, + .0000656}, + {.9615019, .3571771, .1678249, -.0840791, .0379697, + -.0127827}, + {.0068756, .2522884, .1342005, -.0698208, .0321115, + -.0114235}, + {.0013521, -1.1551544, -.6000423, .3092412, -.1416106, + .0495083}, + {-.0011684, -.1011324, -.4375175, .2587271, -.1155746, + .0377170}, + {.0011211, -.0123808, .5051071, .1361868, -.2107195, + .0919189}, + {-.0007610, .0055687, .8955109, -1.4646827, 1.0493009, + -.4029773}, + {.0003794, -.0009340, .0413751, -.0309827, .6851864, + -.3088320}, + {-.0003299, .0008642, -.0208043, 1.5144703, -2.0872272, + .8665087}, + {.0000625, -.0001658, .0018627, .0284194, 1.2363985, + -.5170948}, + {-.0000436, .0001040, -.0013213, -.0112159, .2042944, + -.3256025}, + {.0000106, -.0000235, .0002993, .0016712, .0024488, + .7528444}, + {-.0000041, .0000091, -.0001107, -.0006029, -.0000500, + .4946105}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{78.287503, 44.424063, 39.555229, 23.458904, + 23.448994, 13.364416, 13.363421, 9.337108, + 4.710557, 3.530875, 1.603240, 1.031749}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-.0063816, -.0019674, .0006349, -.0001587, .0000931}, + {-.7592460, -.3899429, .1973572, -.0857188, .0249714}, + {-.2525362, -.2484097, .1326497, -.0558509, .0171766}, + {-.0281619, .8002590, -.4857414, .2268617, -.0671607}, + {.0186763, .2686797, -.3423486, .2065815, -.0558279}, + {.0071009, -.0967825, .5267164, -.0121839, .0196048}, + {-.0098751, .2327227, -.2686136, .1704978, -.0721005}, + {-.0020497, .0141570, .9121452, -1.1851851, .3755436}, + {.0002733, -.0012369, .0173308, .9634369, -.2966141}, + {-.0001476, .0004802, -.0048511, .4232643, -.3238386}, + {.0000249, -.0000658, .0005101, .0061022, .6651437}, + {-.0000103, .0000267, -.0002152, -.0005230, .5033076}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 1}), + SlaterTypeAtomicShell( + 2, + std::vector{49.998233, 29.763139, 24.506491, 16.257625, + 12.359076, 9.303793, 5.946018, 3.885400, + 2.463053}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0057382, -.0023535, .0009415}, + {.4765483, -.2556703, .0957653}, + {.4902017, -.2975487, .1182219}, + {.1227910, .1274900, -.0825814}, + {-.0320613, .5706160, -.2104055}, + {.0109043, .4318088, -.3292536}, + {-.0021636, .0276584, .4234817}, + {.0006820, -.0026435, .6691334}, + {-.0001524, .0003925, .1458308}}, + std::vector{5, 5, 5}, std::vector{5, 5, 5}), + SlaterTypeAtomicShell(3, + std::vector{28.178564, 17.204040, + 11.459603, 7.676215, + 6.997082, 4.545544}, + std::vector{4, 4, 4, 5, 4, 4}, + std::vector>{{.0200415}, + {.2474073}, + {.4301177}, + {-.3205019}, + {.7061270}, + {.0151366}}, + std::vector{7}, std::vector{7})}), + SlaterTypeAtom( + 85, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for At + * + * Etot=-21266.881543541 Ekin=21266.881493653 + */ + SlaterTypeAtomicShell( + 0, + std::vector{108.903934, 84.018911, 69.951611, 39.611892, + 36.654114, 24.547370, 20.496500, 14.102471, + 10.565212, 4.939179, 3.843808, 2.082126, + 1.407323}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3}, + std::vector>{ + {.0332539, -.0132611, -.0045107, .0018432, -.0007539, + .0000881}, + {.9617942, .3573754, .1680981, -.0845897, .0387139, + -.0135492}, + {.0068748, .2527617, .1346376, -.0701147, .0326496, + -.0120534}, + {.0013090, -1.1579306, -.6022614, .3110138, -.1442413, + .0523611}, + {-.0011376, -.0987201, -.4403680, .2630913, -.1193767, + .0405555}, + {.0011100, -.0121631, .5393304, .1215167, -.2128304, + .0976171}, + {-.0007588, .0055686, .8659456, -1.4765875, 1.0930937, + -.4386258}, + {.0003992, -.0009848, .0407013, -.0602258, .7598802, + -.3560886}, + {-.0003512, .0009134, -.0207425, 1.5606882, -2.2158759, + .9606495}, + {.0000696, -.0001828, .0018652, .0308147, 1.2910016, + -.5438141}, + {-.0000505, .0001198, -.0013795, -.0130400, .1649685, + -.3757999}, + {.0000123, -.0000267, .0003135, .0018798, .0046114, + .7766703}, + {-.0000045, .0000098, -.0001078, -.0006396, -.0003687, + .5104669}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{79.295777, 45.026511, 40.133432, 23.914315, + 23.911162, 13.577284, 13.501981, 9.503258, + 4.822702, 3.674635, 1.751098, 1.110812}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-.0062490, -.0019388, .0006246, -.0001591, .0000880}, + {-.7574734, -.3895107, .1979189, -.0873686, .0270169}, + {-.2538335, -.2485208, .1329574, -.0569077, .0183706}, + {-.0292880, .7771505, -.4691949, .2219954, -.0696780}, + {.0192391, .2861947, -.3498446, .2120916, -.0624260}, + {.0075516, -.1079335, .5641122, -.0329344, .0226124}, + {-.0102374, .2472330, -.3049989, .2050841, -.0857368}, + {-.0021982, .0157603, .9018454, -1.2239384, .4179668}, + {.0003212, -.0015395, .0177679, 1.0044047, -.3191468}, + {-.0001814, .0006590, -.0053807, .3997921, -.3710492}, + {.0000296, -.0000877, .0005156, .0074286, .6788741}, + {-.0000111, .0000329, -.0002131, -.0000056, .5205260}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 2}), + SlaterTypeAtomicShell( + 2, + std::vector{50.967339, 30.252536, 24.929837, 16.556179, + 12.631391, 9.553285, 6.184273, 4.084597, + 2.594201}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0053403, -.0021762, .0009046}, + {.4733143, -.2553726, .0985443}, + {.4914435, -.3002285, .1230827}, + {.1264566, .1187754, -.0826159}, + {-.0341821, .5691878, -.2121996}, + {.0117780, .4388858, -.3541969}, + {-.0023889, .0296509, .4155763}, + {.0007335, -.0027925, .6923676}, + {-.0001555, .0003621, .1384108}}, + std::vector{5, 5, 5}, std::vector{5, 5, 5}), + SlaterTypeAtomicShell(3, + std::vector{28.618551, 17.482248, + 11.555443, 7.769969, + 7.135223, 4.780973}, + std::vector{4, 4, 4, 5, 4, 4}, + std::vector>{{.0199313}, + {.2520908}, + {.4552758}, + {-.2580323}, + {.6140219}, + {.0147295}}, + std::vector{7}, std::vector{7})}), + SlaterTypeAtom( + 86, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Rn + * + * Etot=-21866.772070663 Ekin=21866.772036482 + */ + SlaterTypeAtomicShell( + 0, + std::vector{110.161562, 85.019704, 70.796388, 40.050427, + 37.065897, 24.761481, 20.686346, 14.330607, + 10.794813, 5.057300, 4.066550, 2.209589, + 1.500547}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3}, + std::vector>{ + {.0329517, -.0132734, -.0044568, .0019112, -.0007871, + .0000927}, + {.9621167, .3575218, .1682829, -.0850950, .0394232, + -.0142277}, + {.0068459, .2530795, .1350895, -.0703500, .0331817, + -.0126558}, + {.0012889, -1.1614697, -.6050995, .3129572, -.1469808, + .0550904}, + {-.0011281, -.0951595, -.4424084, .2675298, -.1230271, + .0430876}, + {.0011231, -.0122719, .5781020, .1024904, -.2149576, + .1033738}, + {-.0007716, .0057686, .8318804, -1.4863022, 1.1426708, + -.4758569}, + {.0004377, -.0011489, .0404208, -.0909855, .8500038, + -.4082278}, + {-.0003925, .0010701, -.0212498, 1.6097908, -2.3660702, + 1.0595089}, + {.0000864, -.0002351, .0020892, .0352439, 1.3240326, + -.5302389}, + {-.0000650, .0001625, -.0016019, -.0163650, .1479778, + -.4523669}, + {.0000137, -.0000312, .0003177, .0019142, .0078868, + .7912280}, + {-.0000048, .0000112, -.0001052, -.0006415, -.0008856, + .5253702}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{80.413094, 45.595893, 40.661311, 24.299025, + 24.298213, 13.697119, 13.696884, 9.640567, + 4.991556, 3.885248, 1.877545, 1.190797}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-.0060839, -.0018905, .0006080, -.0001628, .0000892}, + {-.7571905, -.3898567, .1988549, -.0891800, .0287190}, + {-.2541249, -.2490845, .1336683, -.0582923, .0195278}, + {-.0293931, .7684302, -.4647665, .2226259, -.0727009}, + {.0190970, .2948713, -.3566654, .2168487, -.0669716}, + {.0074416, -.1090586, .5929499, -.0484333, .0284913}, + {-.0097954, .2464512, -.2976463, .2237719, -.0953641}, + {-.0024121, .0185618, .8663973, -1.2638682, .4509851}, + {.0003923, -.0020462, .0182063, .9945500, -.3030347}, + {-.0002254, .0009345, -.0057488, .4358856, -.4464629}, + {.0000328, -.0001130, .0004838, .0080774, .6989789}, + {-.0000118, .0000390, -.0001703, -.0010911, .5241515}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{52.058235, 30.769357, 25.372633, 16.878426, + 12.915741, 9.793952, 6.388020, 4.266585, + 2.711132}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0048754, -.0019690, .0008485}, + {.4690494, -.2544344, .1008496}, + {.4931618, -.3030732, .1277505}, + {.1307111, .1072420, -.0804229}, + {-.0360688, .5705827, -.2166253}, + {.0125107, .4463191, -.3757659}, + {-.0025997, .0308617, .4139341}, + {.0007947, -.0029764, .7097149}, + {-.0001606, .0003347, .1298232}}, + std::vector{5, 5, 5}, std::vector{5, 5, 5}), + SlaterTypeAtomicShell(3, + std::vector{29.091519, 17.792862, + 11.693545, 7.686730, + 7.106004, 4.841159}, + std::vector{4, 4, 4, 5, 4, 4}, + std::vector>{{.0196357}, + {.2541992}, + {.4806186}, + {-.2542278}, + {.5847619}, + {.0099519}}, + std::vector{7}, std::vector{7})}), + SlaterTypeAtom( + 87, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Fr + * + * Etot=-22475.85853026 Ekin=22475.858541552 + */ + SlaterTypeAtomicShell( + 0, + std::vector{101.978322, 84.676698, 70.148749, 40.722793, + 36.564250, 25.685340, 20.647336, 10.669335, + 10.668939, 5.409521, 4.319102, 2.279605, + 1.670162, .557011, .310522}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.1049016, .0301072, -.0091116, .0038646, -.0031233, + .0009162, -.0004537}, + {.8960690, -.3859513, .1778917, -.0897664, .0439659, + -.0167027, .0042257}, + {-.0011166, -.2523583, .1405389, -.0739110, .0331312, + -.0132695, .0027988}, + {.0031237, 1.1731369, -.6238729, .3247476, -.1497966, + .0589841, -.0132290}, + {-.0025475, .1015472, -.4918961, .2982275, -.1554445, + .0592265, -.0153442}, + {.0023280, .0013850, .6697092, -.0604433, .0103387, + .0050434, .0031248}, + {-.0015781, -.0001159, .7955779, -1.3545903, .7399800, + -.3049377, .0663145}, + {-.0005334, .0002397, -.0173030, -.1223855, -.4603996, + .2393457, -.0681332}, + {.0006894, -.0004536, .0342886, 1.6310878, -1.0370255, + .4368223, -.0969861}, + {.0002513, -.0000293, .0029153, .0343317, 1.2657293, + -.4947820, .1370248}, + {-.0001689, .0000265, -.0018688, -.0135478, .3119492, + -.6073945, .1392960}, + {.0000394, -.0000072, .0003784, .0016029, .0030520, + .8565166, -.2072293}, + {-.0000185, .0000030, -.0001646, -.0007249, .0004655, + .4813671, -.2153866}, + {.0000021, -.0000003, .0000174, .0000652, -.0000381, + .0004398, 1.0492184}, + {-.0000010, .0000002, -.0000082, -.0000299, .0000147, + .0001943, .0151924}}, + std::vector{1, 1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{81.894857, 46.267422, 41.274041, 24.715008, + 24.713525, 13.785538, 13.784914, 9.739078, + 5.219959, 4.136671, 1.942765, 1.331098}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-.0057213, -.0017966, .0005709, -.0001598, .0000940}, + {-.7533186, -.3881639, .1987343, -.0904082, .0316642}, + {-.2581576, -.2504987, .1346064, -.0597586, .0217406}, + {-.0301821, .7528279, -.4556210, .2202705, -.0781616}, + {.0192319, .3093042, -.3667702, .2220801, -.0747993}, + {.0075680, -.1174084, .6437556, -.0834275, .0464653}, + {-.0095320, .2515588, -.2877773, .2439392, -.1117125}, + {-.0026709, .0225049, .8074363, -1.2920876, .5001783}, + {.0004928, -.0028907, .0178430, .9294218, -.2648081}, + {-.0002795, .0013540, -.0054594, .5346263, -.5780156}, + {.0000382, -.0001541, .0003824, .0098489, .8186689}, + {-.0000159, .0000618, -.0001565, -.0021487, .4222476}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{53.149130, 31.255929, 25.782513, 17.066339, + 13.175203, 10.104259, 6.779322, 4.560110, + 2.969156}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0044859, -.0017858, .0008045}, + {.4662720, -.2543195, .1033411}, + {.4952756, -.3058970, .1325415}, + {.1361156, .1060475, -.0863388}, + {-.0430281, .5548491, -.2003948}, + {.0155601, .4560006, -.4147784}, + {-.0033399, .0375433, .3682830}, + {.0009553, -.0031326, .7454395}, + {-.0001897, .0003250, .1509181}}, + std::vector{5, 5, 5}, std::vector{5, 5, 5}), + SlaterTypeAtomicShell(3, + std::vector{29.655976, 18.197881, + 12.033467, 7.920612, + 7.290968, 4.727672}, + std::vector{4, 4, 4, 5, 4, 4}, + std::vector>{{.0188665}, + {.2488374}, + {.4753176}, + {-.2872011}, + {.6289353}, + {.0054266}}, + std::vector{7}, std::vector{7})}), + SlaterTypeAtom( + 88, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ra + * + * Etot=-23094.303492621 Ekin=23094.303625461 + */ + SlaterTypeAtomicShell( + 0, + std::vector{102.772371, 85.593215, 70.820905, 41.242337, + 36.905364, 25.990833, 20.824259, 10.834095, + 10.835315, 5.559242, 4.498561, 2.306842, + 1.710801, .761325, .569949}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.1096751, .0318380, -.0096438, .0042678, -.0033412, + .0010642, -.0004524}, + {.8915113, -.3886018, .1790025, -.0907842, .0449412, + -.0179371, .0052870}, + {-.0014083, -.2535717, .1418275, -.0746319, .0338972, + -.0142064, .0038403}, + {.0031514, 1.1748681, -.6264931, .3267457, -.1525735, + .0629507, -.0175042}, + {-.0025815, .1029751, -.5007628, .3066762, -.1615524, + .0647567, -.0193205}, + {.0023840, -.0004920, .7018671, -.0888788, .0244735, + -.0005621, .0027685}, + {-.0016251, .0007897, .7742060, -1.3498968, .7480979, + -.3237033, .0889003}, + {-.0005837, .0004658, -.0157038, -.1378765, -.4802696, + .2645110, -.0853782}, + {.0007414, -.0007541, .0313323, 1.6577775, -1.0696024, + .4730707, -.1314972}, + {.0003038, -.0001365, .0027072, .0368847, 1.2903628, + -.4934123, .1499719}, + {-.0002080, .0000991, -.0017672, -.0150884, .3183558, + -.7063196, .2227461}, + {.0000525, -.0000258, .0003806, .0017703, .0044793, + 1.1129129, -.3486209}, + {-.0000306, .0000145, -.0002055, -.0009736, -.0003307, + .2612706, -.2434046}, + {.0000086, -.0000040, .0000540, .0002231, .0000198, + -.0038689, .7068613}, + {-.0000048, .0000022, -.0000298, -.0001209, -.0000031, + .0018555, .4324472}}, + std::vector{1, 1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{83.018450, 46.836527, 41.801671, 25.187270, + 25.102935, 13.925446, 13.918592, 9.852338, + 5.415789, 4.328539, 1.999556, 1.359217}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-.0055746, -.0017521, .0005561, -.0001638, .0001031}, + {-.7530880, -.3885261, .1996493, -.0920646, .0343839}, + {-.2583868, -.2509679, .1352715, -.0610444, .0237117}, + {-.0298978, .7354511, -.4453769, .2176547, -.0823287}, + {.0186963, .3267092, -.3782728, .2290386, -.0821659}, + {.0075895, -.1236610, .6849932, -.1118114, .0642914}, + {-.0093014, .2561285, -.2855077, .2624712, -.1278195}, + {-.0028118, .0253284, .7646152, -1.3244952, .5449588}, + {.0005555, -.0035764, .0170906, .9096788, -.2361147}, + {-.0003073, .0016664, -.0050457, .5881836, -.7002996}, + {.0000366, -.0001652, .0002686, .0095365, 1.0306082}, + {-.0000151, .0000656, -.0001065, -.0023955, .2416654}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{54.653258, 31.812073, 26.239889, 17.292475, + 13.510169, 10.453460, 7.146561, 4.838823, + 3.220235}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0038909, -.0015145, .0007160}, + {.4608977, -.2526540, .1050504}, + {.4986425, -.3092364, .1373652}, + {.1446404, .0969944, -.0887128}, + {-.0516686, .5329369, -.1803875}, + {.0189476, .4773240, -.4538996}, + {-.0041161, .0456041, .3245785}, + {.0011286, -.0034510, .7742441}, + {-.0002231, .0003466, .1715341}}, + std::vector{5, 5, 5}, std::vector{5, 5, 5}), + SlaterTypeAtomicShell(3, + std::vector{30.150869, 18.531819, + 12.237536, 8.036556, + 7.428155, 4.881720}, + std::vector{4, 4, 4, 5, 4, 4}, + std::vector>{{.0184731}, + {.2488904}, + {.4875180}, + {-.2696101}, + {.5984041}, + {.0045264}}, + std::vector{7}, std::vector{7})}), + SlaterTypeAtom( + 89, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ac + * + * Etot=-23722.191878737 Ekin=23722.191934245 + */ + SlaterTypeAtomicShell( + 0, + std::vector{103.566421, 86.497397, 71.640446, 41.677547, + 37.312088, 26.240073, 21.005341, 11.023570, + 11.019466, 5.668415, 4.601852, 2.470213, + 1.849037, .836903, .612646}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.1148917, .0323053, -.0095859, .0044302, -.0034850, + .0011511, -.0004716}, + {.8865817, -.3896553, .1793650, -.0914927, .0458017, + -.0188380, .0056996}, + {-.0018084, -.2530307, .1419169, -.0746269, .0342622, + -.0147892, .0041715}, + {.0032439, 1.1779345, -.6291373, .3285305, -.1550819, + .0659132, -.0190195}, + {-.0026644, .0992529, -.5028569, .3118424, -.1661853, + .0687341, -.0209898}, + {.0024891, .0000240, .7302286, -.1115425, .0363420, + -.0052828, .0037936}, + {-.0017243, .0004731, .7510667, -1.3488819, .7567324, + -.3381737, .0966879}, + {-.0006456, .0003871, -.0143963, -.1443211, -.5036288, + .2871040, -.0946630}, + {.0008148, -.0006495, .0290129, 1.6772363, -1.0921824, + .4984315, -.1439868}, + {.0003573, -.0001016, .0024219, .0384172, 1.3679974, + -.5123500, .1543836}, + {-.0002544, .0000785, -.0016462, -.0164785, .2659390, + -.7947457, .2713632}, + {.0000691, -.0000225, .0003814, .0020801, .0049276, + 1.1273943, -.3765702}, + {-.0000388, .0000120, -.0001952, -.0010821, -.0002693, + .3097277, -.2656102}, + {.0000094, -.0000029, .0000437, .0002065, .0000138, + -.0019019, .6435321}, + {-.0000049, .0000015, -.0000225, -.0001037, .0000010, + .0009616, .5053889}}, + std::vector{1, 1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{83.950462, 47.379407, 42.317464, 25.516598, + 25.513192, 14.143135, 14.143061, 10.014047, + 5.578447, 4.528351, 2.122176, 1.425686}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-.0055220, -.0017329, .0005520, -.0001655, .0001130}, + {-.7536588, -.3893565, .2007955, -.0938109, .0363717}, + {-.2575405, -.2508140, .1356290, -.0620236, .0251220}, + {-.0304560, .7317337, -.4419165, .2184743, -.0857424}, + {.0191390, .3265106, -.3769287, .2309898, -.0852562}, + {.0077302, -.1280490, .7119587, -.1251186, .0783937}, + {-.0093363, .2625049, -.3065927, .2879628, -.1451990}, + {-.0029682, .0272547, .7528573, -1.3685537, .5779824}, + {.0006455, -.0042495, .0176378, .8894145, -.1722212}, + {-.0003654, .0020572, -.0054979, .6333244, -.8379022}, + {.0000387, -.0001796, .0002368, .0098144, 1.0861069}, + {-.0000150, .0000674, -.0000925, -.0022878, .2223175}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{55.806211, 32.318943, 26.673684, 17.487764, + 13.909369, 10.825716, 7.265443, 5.033503, + 3.419505, 1.865952, 1.076193}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0035600, -.0013609, .0006601, -.0000872}, + {.4573200, -.2519913, .1071095, -.0304496}, + {.5003718, -.3116220, .1414353, -.0378562}, + {.1551280, .0870658, -.0895327, .0119581}, + {-.0630094, .4984930, -.1605303, .0804654}, + {.0223355, .5155794, -.4797120, .1018100}, + {-.0050780, .0527689, .3079551, -.0481489}, + {.0018910, -.0068970, .7812009, -.3603243}, + {-.0005589, .0014045, .1727998, .0330914}, + {.0001183, -.0003024, .0007864, .6591098}, + {-.0000338, .0000780, .0002087, .4462350}}, + std::vector{5, 5, 5, 1}, std::vector{5, 5, 5, 0}), + SlaterTypeAtomicShell(3, + std::vector{30.646406, 18.859879, + 12.433128, 8.224069, + 7.677769, 5.545284}, + std::vector{4, 4, 4, 5, 4, 4}, + std::vector>{{.0180943}, + {.2493732}, + {.4997068}, + {-.2180428}, + {.5299271}, + {.0090766}}, + std::vector{7}, std::vector{7})}), + SlaterTypeAtom( + 90, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Th + * + * Etot=-24359.622254112 Ekin=24359.622040097 + */ + SlaterTypeAtomicShell( + 0, + std::vector{104.360470, 87.407443, 72.395723, 42.152982, + 37.702725, 26.525386, 21.190267, 11.203617, + 11.206623, 5.799329, 4.767688, 2.619963, + 1.957576, .895730, .642855}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.1200990, .0333656, -.0098424, .0047034, -.0036651, + .0012334, -.0004931}, + {.8815923, -.3914290, .1801121, -.0923276, .0466871, + -.0196466, .0060044}, + {-.0021026, -.2532484, .1424387, -.0749325, .0347804, + -.0153911, .0044220}, + {.0032826, 1.1801209, -.6313994, .3302920, -.1575690, + .0686177, -.0201109}, + {-.0027010, .0980253, -.5075807, .3178437, -.1711134, + .0724514, -.0223145}, + {.0025422, -.0004182, .7558642, -.1333352, .0477342, + -.0096437, .0049014}, + {-.0017801, .0006590, .7324852, -1.3489750, .7660402, + -.3519518, .1024187}, + {-.0006966, .0004392, -.0128007, -.1490560, -.5294024, + .3081223, -.1023554}, + {.0008697, -.0007177, .0262677, 1.6945428, -1.1153291, + .5224699, -.1534364}, + {.0004235, -.0001371, .0020856, .0410371, 1.4135093, + -.4789534, .1380332}, + {-.0003101, .0001062, -.0014616, -.0184517, .2480229, + -.9213468, .3304689}, + {.0000798, -.0000284, .0003166, .0021163, .0062890, + 1.1468723, -.4054897}, + {-.0000428, .0000145, -.0001503, -.0010401, -.0005232, + .3443889, -.2701008}, + {.0000095, -.0000032, .0000305, .0001760, .0000586, + -.0014594, .6070797}, + {-.0000047, .0000016, -.0000148, -.0000830, -.0000191, + .0007830, .5455172}}, + std::vector{1, 1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{85.220586, 47.923019, 42.810133, 25.930725, + 25.894042, 14.310752, 14.333548, 10.146515, + 5.791359, 4.757648, 2.238531, 1.497187}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-.0053421, -.0016649, .0005270, -.0001661, .0001191}, + {-.7545122, -.3902926, .2019788, -.0955038, .0381249}, + {-.2569314, -.2512736, .1363338, -.0632900, .0264673}, + {-.0298021, .7224653, -.4364264, .2179909, -.0879567}, + {.0184939, .3352140, -.3831958, .2354721, -.0888839}, + {.0075874, -.1321109, .7435981, -.1474655, .0980544}, + {-.0089373, .2655522, -.3077817, .3066336, -.1582463}, + {-.0030917, .0303413, .7214663, -1.4038035, .5986024}, + {.0007417, -.0052866, .0181174, .8197282, -.0648631}, + {-.0004193, .0025897, -.0057524, .7336526, -1.0066944}, + {.0000391, -.0001975, .0001987, .0104700, 1.1210335}, + {-.0000146, .0000719, -.0000825, -.0023044, .2164715}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{56.959163, 32.929578, 27.232169, 18.308145, + 14.322241, 10.902954, 6.981844, 4.936825, + 3.242964, 1.958372, 1.173942}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0031826, -.0012188, .0006064, -.0001103}, + {.4492931, -.2486148, .1078376, -.0331678}, + {.4986926, -.3126712, .1446990, -.0427688}, + {.1529973, .0409978, -.0577246, .0095852}, + {-.0440481, .5472579, -.2208294, .0893049}, + {.0144247, .5212498, -.4623053, .1262592}, + {-.0034667, .0395267, .4241750, -.1102053}, + {.0015782, -.0078739, .7434343, -.3812704}, + {-.0005068, .0017235, .0967889, .0924581}, + {.0001523, -.0004956, -.0023281, .6905171}, + {-.0000396, .0001181, .0006631, .3858830}}, + std::vector{5, 5, 5, 2}, std::vector{5, 5, 5, 0}), + SlaterTypeAtomicShell(3, + std::vector{31.067912, 19.143075, + 12.571937, 8.226585, + 7.787099, 6.101665}, + std::vector{4, 4, 4, 5, 4, 4}, + std::vector>{{.0180325}, + {.2523892}, + {.5188325}, + {-.1870913}, + {.4687865}, + {.0162251}}, + std::vector{7}, std::vector{7})}), + SlaterTypeAtom( + 91, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Pa + * + * Etot=-25007.109683472 Ekin=25007.109737912 + */ + SlaterTypeAtomicShell( + 0, + std::vector{105.154520, 88.309408, 73.179755, 42.592913, + 38.076008, 26.773490, 21.322733, 11.450486, + 11.452736, 6.017261, 4.935803, 2.561338, + 1.895353, .856942, .621841}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.1256606, .0341863, -.0098148, .0049203, -.0039166, + .0013294, -.0005253}, + {.8762828, -.3929341, .1805054, -.0930729, .0474400, + -.0195784, .0057118}, + {-.0024453, -.2529999, .1429047, -.0750685, .0348917, + -.0150876, .0040729}, + {.0033408, 1.1836090, -.6347507, .3322846, -.1590664, + .0677603, -.0187601}, + {-.0027538, .0944246, -.5110795, .3244885, -.1764763, + .0734501, -.0215980}, + {.0026076, -.0001147, .7921960, -.1678046, .0697701, + -.0196615, .0080482}, + {-.0018538, .0004194, .7040066, -1.3410496, .7603860, + -.3410921, .0931346}, + {-.0007395, .0003408, -.0100891, -.1259436, -.5777359, + .3305801, -.1048969}, + {.0009385, -.0006043, .0220511, 1.6904088, -1.1024108, + .5037307, -.1390012}, + {.0004092, -.0000678, .0010291, .0375163, 1.3130828, + -.4690024, .1375514}, + {-.0002786, .0000519, -.0007053, -.0146173, .3705680, + -.8526638, .2741537}, + {.0000622, -.0000125, .0001281, .0012028, .0056215, + 1.1336456, -.3643954}, + {-.0000350, .0000064, -.0000581, -.0006289, -.0005017, + .2850500, -.2421426}, + {.0000089, -.0000016, .0000128, .0001158, .0000493, + -.0027314, .6272943}, + {-.0000046, .0000008, -.0000064, -.0000569, -.0000165, + .0012535, .5138243}}, + std::vector{1, 1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{86.263329, 48.638467, 43.514489, 26.497383, + 26.436470, 14.678283, 14.575967, 10.410317, + 5.938724, 4.794282, 2.231963, 1.512972}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-.0051917, -.0016486, .0005302, -.0001552, .0001053}, + {-.7487456, -.3876137, .2012140, -.0956927, .0371577}, + {-.2615860, -.2510255, .1363246, -.0632814, .0255950}, + {-.0325777, .6832306, -.4066721, .2041402, -.0801994}, + {.0201456, .3603350, -.3894187, .2414667, -.0900730}, + {.0085048, -.1465943, .7641091, -.1407530, .0800143}, + {-.0101368, .2908115, -.4015112, .3687073, -.1809388}, + {-.0032442, .0303849, .7711521, -1.4760476, .6372965}, + {.0007086, -.0048395, .0180593, .8613806, -.1791618}, + {-.0003815, .0022274, -.0049677, .7035924, -.8508784}, + {.0000397, -.0001929, .0002054, .0105120, 1.0531476}, + {-.0000157, .0000739, -.0000829, -.0024280, .2499894}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{58.112116, 33.309553, 27.538253, 18.230484, + 14.427148, 11.238129, 7.505177, 5.250125, + 3.548260, 1.994271, 1.159970}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0030067, -.0011295, .0005736, -.0000836}, + {.4513832, -.2510022, .1095359, -.0327833}, + {.5010479, -.3159392, .1473926, -.0419761}, + {.1583126, .0639931, -.0786231, .0115698}, + {-.0598390, .5186800, -.1771675, .0850987}, + {.0213613, .5189943, -.5061559, .1222370}, + {-.0049186, .0498426, .3506529, -.0697808}, + {.0018888, -.0071428, .7776464, -.3881995}, + {-.0005614, .0015206, .1516008, .0610383}, + {.0001250, -.0003411, .0000430, .6759252}, + {-.0000352, .0000775, -.0001011, .4204505}}, + std::vector{5, 5, 5, 1}, std::vector{5, 5, 5, 0}), + SlaterTypeAtomicShell( + 3, + std::vector{31.632165, 19.500417, 12.787924, 8.093836, + 7.520518, 4.364677, 2.642847, 1.592222}, + std::vector{4, 4, 4, 5, 4, 4, 4, 4}, + std::vector>{{.0174072, -.0050467}, + {.2513461, -.0859573}, + {.5307624, -.1560222}, + {-.2857608, .2457048}, + {.5656323, -.2181933}, + {.0005997, .5327375}, + {.0000249, .4243645}, + {.0000194, .1168648}}, + std::vector{7, 2}, std::vector{7, 0})}), + SlaterTypeAtom( + 92, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for U + * + * Etot=-25664.33807536 Ekin=25664.338196191 + */ + SlaterTypeAtomicShell( + 0, + std::vector{105.948569, 89.207514, 73.824657, 43.135437, + 38.435041, 27.065952, 21.462052, 11.698336, + 11.694677, 6.183263, 5.092883, 2.598643, + 1.915613, 0.863923, 0.624455}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.1314908, 0.0360605, -0.0104367, 0.0054282, -0.0042967, + 0.0014728, -0.0005596}, + {0.8707000, -0.3958082, 0.1817428, -0.0941977, 0.0484274, + -0.0199500, 0.0057314}, + {-0.0027993, -0.2543688, 0.1442157, -0.0757363, 0.0353325, + -0.0152640, 0.0040598}, + {0.0034122, 1.1844169, -0.6366599, 0.3337270, -0.1605925, + 0.0683254, -0.0186350}, + {-0.0028187, 0.0972836, -0.5195679, 0.3331668, -0.1830407, + 0.0761320, -0.0220267}, + {0.0026946, -0.0023122, 0.8245638, -0.1999833, 0.0905686, + -0.0284888, 0.0104142}, + {-0.0019406, 0.0016114, 0.6819648, -1.3362989, 0.7577003, + -0.3396144, 0.0911806}, + {-0.0008001, 0.0007082, -0.0072509, -0.1067436, -0.6211925, + 0.3534489, -0.1100545}, + {0.0010272, -0.0011048, 0.0174997, 1.6897707, -1.0919565, + 0.4974137, -0.1348177}, + {0.0004334, -0.0002467, 0.0000580, 0.0368797, 1.2764231, + -0.4438245, 0.1282830}, + {-0.0002902, 0.0001694, -0.0000975, -0.0137299, 0.4240410, + -0.8753248, 0.2754573}, + {0.0000596, -0.0000351, 0.0000098, 0.0009063, 0.0062788, + 1.1316892, -0.3579043}, + {-0.0000337, 0.0000192, 0.0000061, -0.0004794, -0.0008014, + 0.2752913, -0.2339463}, + {0.0000087, -0.0000049, -0.0000029, 0.0000846, 0.0001061, + -0.0028955, 0.6309013}, + {-0.0000045, 0.0000025, 0.0000016, -0.0000410, -0.0000447, + 0.0013112, 0.5074851}}, + std::vector{1, 1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{87.226042, 49.213004, 44.065058, 26.877372, + 26.873584, 14.962805, 14.943929, 10.636528, + 6.102765, 4.908426, 2.276364, 1.544958}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-0.0051249, -0.0016296, 0.0005308, -0.0001544, 0.0001039}, + {-0.7482162, -0.3878068, 0.2019396, -0.0967574, 0.0374712}, + {-0.2616987, -0.2507736, 0.1366214, -0.0637979, 0.0257179}, + {-0.0334721, 0.6725172, -0.3976681, 0.2011532, -0.0788096}, + {0.0207619, 0.3640839, -0.3881445, 0.2432007, -0.0906799}, + {0.0084427, -0.1444753, 0.7651783, -0.1247374, 0.0696329}, + {-0.0101210, 0.2942467, -0.4382001, 0.3990900, -0.1936617}, + {-0.0033276, 0.0315213, 0.7935277, -1.5366656, 0.6684159}, + {0.0007073, -0.0049035, 0.0191574, 0.8571387, -0.1924570}, + {-0.0003724, 0.0021978, -0.0050914, 0.7235066, -0.8406671}, + {0.0000387, -0.0001905, 0.0002247, 0.0105908, 1.0397185}, + {-0.0000154, 0.0000735, -0.0000905, -0.0024430, 0.2585087}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{59.265068, 33.881203, 28.053792, 18.841775, + 14.814453, 11.425834, 7.475720, 5.271222, + 3.534011, 2.016503, 1.175780}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {0.0027152, -0.0010121, 0.0005306, -0.0000765}, + {0.4452939, -0.2486259, 0.1096356, -0.0328603}, + {0.5000852, -0.3169844, 0.1495831, -0.0427889}, + {0.1598839, 0.0339453, -0.0599203, 0.0076067}, + {-0.0505788, 0.5362811, -0.2012601, 0.0873852}, + {0.0172429, 0.5327484, -0.5089289, 0.1303788}, + {-0.0040324, 0.0445032, 0.4056180, -0.0935432}, + {0.0016720, -0.0073936, 0.7518230, -0.3848184}, + {-0.0005060, 0.0016063, 0.1266983, 0.0913131}, + {0.0001200, -0.0003694, -0.0005318, 0.6762321}, + {-0.0000336, 0.0000865, 0.0000319, 0.4057067}}, + std::vector{5, 5, 5, 1}, std::vector{5, 5, 5, 0}), + SlaterTypeAtomicShell( + 3, + std::vector{32.058387, 19.789922, 12.960840, 8.199212, + 7.637119, 4.494502, 2.762193, 1.697246}, + std::vector{4, 4, 4, 5, 4, 4, 4, 4}, + std::vector>{{0.0173262, -0.0052546}, + {0.2535423, -0.0902488}, + {0.5411790, -0.1678375}, + {-0.2693791, 0.2490057}, + {0.5353342, -0.2087695}, + {0.0007264, 0.5444776}, + {0.0000012, 0.4097294}, + {0.0000267, 0.1029628}}, + std::vector{7, 3}, std::vector{7, 0})}), + SlaterTypeAtom( + 93, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Np + * + * Etot=-26331.454763705 Ekin=26331.454764105 + */ + SlaterTypeAtomicShell( + 0, + std::vector{106.891398, 90.150737, 74.606109, 43.599769, + 38.823091, 27.355986, 21.621181, 11.948682, + 11.945786, 6.351323, 5.241219, 2.630257, + 1.923696, 0.878188, 0.631665}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.1343917, 0.0368104, -0.0105433, 0.0056178, -0.0045077, + 0.0015484, -0.0005747}, + {0.8678982, -0.3970082, 0.1821941, -0.0948431, 0.0491461, + -0.0201991, 0.0057232}, + {-0.0029337, -0.2546249, 0.1447526, -0.0760545, 0.0356050, + -0.0153526, 0.0040282}, + {0.0034179, 1.1868140, -0.6390351, 0.3355096, -0.1622336, + 0.0688821, -0.0185318}, + {-0.0028359, 0.0953727, -0.5239401, 0.3390005, -0.1880471, + 0.0781109, -0.0222755}, + {0.0027276, -0.0024525, 0.8498045, -0.2242182, 0.1070633, + -0.0354662, 0.0122246}, + {-0.0019933, 0.0016558, 0.6643896, -1.3368266, 0.7571182, + -0.3386774, 0.0895205}, + {-0.0008405, 0.0007142, -0.0048067, -0.0823746, -0.6676425, + 0.3774725, -0.1154583}, + {0.0010931, -0.0011328, 0.0134876, 1.6835920, -1.0760378, + 0.4880384, -0.1300636}, + {0.0004426, -0.0002366, -0.0007013, 0.0359330, 1.2369751, + -0.4223888, 0.1204914}, + {-0.0002907, 0.0001595, 0.0003561, -0.0125797, 0.4790863, + -0.8931137, 0.2757327}, + {0.0000555, -0.0000307, -0.0000635, 0.0006273, 0.0066803, + 1.1379661, -0.3556423}, + {-0.0000317, 0.0000168, 0.0000461, -0.0003354, -0.0010071, + 0.2577664, -0.2247304}, + {0.0000086, -0.0000045, -0.0000133, 0.0000551, 0.0001516, + -0.0033857, 0.6115717}, + {-0.0000044, 0.0000023, 0.0000069, -0.0000255, -0.0000661, + 0.0014761, 0.5262049}}, + std::vector{1, 1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{88.714203, 49.950385, 44.755714, 27.391391, + 27.389735, 15.204118, 14.501265, 10.837432, + 6.297562, 5.026719, 2.313627, 1.567881}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-0.0048270, -0.0015541, 0.0005013, -0.0001454, 0.0001005}, + {-0.7422903, -0.3849882, 0.2010913, -0.0969912, 0.0374270}, + {-0.2670696, -0.2512748, 0.1368927, -0.0643617, 0.0258674}, + {-0.0356388, 0.6418773, -0.3751215, 0.1901189, -0.0742010}, + {0.0218842, 0.3810820, -0.3935642, 0.2457944, -0.0912397}, + {0.0108430, -0.2163944, 0.8841048, -0.2175893, 0.1119455}, + {-0.0126169, 0.3756981, -0.5804887, 0.5330546, -0.2553151}, + {-0.0033194, 0.0286987, 0.8061956, -1.5975648, 0.6970016}, + {0.0007071, -0.0046485, 0.0192812, 0.8424604, -0.2006762}, + {-0.0003571, 0.0019768, -0.0046104, 0.7591643, -0.8345362}, + {0.0000371, -0.0001713, 0.0002056, 0.0104748, 1.0321561}, + {-0.0000149, 0.0000666, -0.0000843, -0.0024021, 0.2596025}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{60.460372, 34.353800, 28.467124, 19.209070, + 14.954731, 11.585351, 7.657167, 5.376603, + 3.587342, 2.054373, 1.197641}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {0.0025074, -0.0009314, 0.0004951, -0.0000702}, + {0.4434644, -0.2486235, 0.1107118, -0.0331798}, + {0.4999990, -0.3190699, 0.1520348, -0.0435882}, + {0.1592036, 0.0322588, -0.0578188, 0.0076451}, + {-0.0479455, 0.5559391, -0.2141228, 0.0909319}, + {0.0173030, 0.5151074, -0.5171513, 0.1329712}, + {-0.0040757, 0.0429752, 0.4253201, -0.1006215}, + {0.0016040, -0.0065541, 0.7519919, -0.3868394}, + {-0.0004827, 0.0014416, 0.1204323, 0.1015471}, + {0.0001158, -0.0003336, -0.0005976, 0.6756351}, + {-0.0000325, 0.0000803, 0.0001207, 0.4010019}}, + std::vector{5, 5, 5, 1}, std::vector{5, 5, 5, 0}), + SlaterTypeAtomicShell( + 3, + std::vector{32.467146, 20.059113, 13.102908, 8.251545, + 7.711586, 4.587557, 2.847582, 1.776473}, + std::vector{4, 4, 4, 5, 4, 4, 4, 4}, + std::vector>{{0.0173290, -0.0054495}, + {0.2570496, -0.0942117}, + {0.5549359, -0.1800340}, + {-0.2495822, 0.2512498}, + {0.4970536, -0.1889442}, + {0.0010352, 0.5524970}, + {-0.0000734, 0.3919522}, + {0.0000457, 0.0936136}}, + std::vector{7, 4}, std::vector{7, 0})}), + SlaterTypeAtom( + 94, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Pu + * + * Etot=-27008.719247227 Ekin=27008.719238005 + */ + SlaterTypeAtomicShell( + 0, + std::vector{107.536668, 91.001119, 75.300845, 44.082884, + 39.184732, 27.656392, 21.755071, 12.225155, + 12.224417, 6.549731, 5.344848, 2.619722, + 1.934627, .814951, .595810}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.1436556, .0384552, -.0108789, .0059652, -.0048504, + .0016712, -.0006464}, + {.8589779, -.3997613, .1831559, -.0957899, .0499698, + -.0200630, .0054881}, + {-.0034071, -.2548158, .1454995, -.0764420, .0357783, + -.0150051, .0036628}, + {.0035098, 1.1893240, -.6418875, .3374439, -.1634792, + .0676024, -.0171369}, + {-.0029156, .0943748, -.5300659, .3462940, -.1936684, + .0787458, -.0216858}, + {.0028110, -.0030589, .8780865, -.2544247, .1280517, + -.0444394, .0151179}, + {-.0020805, .0019434, .6462112, -1.3344042, .7497862, + -.3251499, .0796825}, + {-.0008883, .0007847, -.0016041, -.0464556, -.7227331, + .4000135, -.1185972}, + {.0011832, -.0012633, .0081125, 1.6681655, -1.0435061, + .4580358, -.1133358}, + {.0004202, -.0002363, -.0015257, .0339193, 1.1736051, + -.4401745, .1304115}, + {-.0002610, .0001503, .0007922, -.0102222, .5539151, + -.8160559, .2240666}, + {.0000493, -.0000283, -.0001330, .0004367, .0067195, + 1.0496782, -.2878553}, + {-.0000281, .0000155, .0000835, -.0002406, -.0011027, + .3014185, -.2343831}, + {.0000072, -.0000039, -.0000215, .0000318, .0001579, + -.0032962, .7013616}, + {-.0000040, .0000022, .0000122, -.0000159, -.0000788, + .0016022, .4186423}}, + std::vector{1, 1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{90.239526, 50.777857, 45.540763, 27.998986, + 27.995154, 15.561206, 14.518508, 11.137490, + 6.391201, 5.039168, 2.307997, 1.580052}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-.0045190, -.0014786, .0004775, -.0001273, .0000794}, + {-.7333913, -.3805807, .1993453, -.0965141, .0360158}, + {-.2747242, -.2513376, .1368721, -.0643105, .0247544}, + {-.0394074, .5962364, -.3406972, .1726608, -.0651927}, + {.0240194, .4031346, -.3965095, .2481790, -.0908506}, + {.0129158, -.2722243, .9610987, -.2563021, .1102291}, + {-.0152814, .4555404, -.7647791, .6768772, -.3068832}, + {-.0031190, .0199546, .8869277, -1.6919159, .7386558}, + {.0006333, -.0034783, .0200532, .9001289, -.2889960}, + {-.0003160, .0014264, -.0044921, .7029094, -.6988913}, + {.0000366, -.0001393, .0002515, .0103642, .9491279}, + {-.0000152, .0000561, -.0000995, -.0024517, .3129415}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{61.400727, 34.750009, 28.815000, 19.517891, + 14.876307, 11.601501, 8.051959, 5.509317, + 3.624359}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0024160, -.0009037, .0004816}, + {.4446110, -.2502599, .1118385}, + {.4995353, -.3215019, .1538140}, + {.1537642, .0447868, -.0627262}, + {-.0435339, .6093909, -.2385776}, + {.0177018, .4518300, -.5273033}, + {-.0040757, .0390323, .4394790}, + {.0010280, -.0026048, .7687511}, + {-.0001972, .0003716, .1277065}}, + std::vector{5, 5, 5}, std::vector{5, 5, 5}), + SlaterTypeAtomicShell( + 3, + std::vector{32.847883, 20.322362, 13.247147, 8.319856, + 7.796263, 4.624658, 2.844790, 1.765028}, + std::vector{4, 4, 4, 5, 4, 4, 4, 4}, + std::vector>{{.0174196, -.0054853}, + {.2605935, -.0953211}, + {.5671416, -.1850768}, + {-.2306420, .2536835}, + {.4611818, -.1667725}, + {.0013215, .5489358}, + {-.0001339, .3806911}, + {.0000602, .0989754}}, + std::vector{7, 6}, std::vector{7, 0})}), + SlaterTypeAtom( + 95, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Am + * + * Etot=-27695.887018041 Ekin=27695.887174718 + */ + SlaterTypeAtomicShell( + 0, + std::vector{108.514351, 91.949998, 76.105473, 44.549019, + 39.617958, 27.944494, 21.936836, 12.509773, + 12.508435, 6.663735, 5.436424, 2.662610, + 1.961718, .825118, .602749}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.1460397, .0389136, -.0109858, .0061325, -.0050704, + .0017815, -.0006775}, + {.8566752, -.4005491, .1835816, -.0963816, .0506518, + -.0203065, .0055068}, + {-.0035220, -.2549536, .1457190, -.0766169, .0359256, + -.0149782, .0036111}, + {.0035220, 1.1910776, -.6433276, .3387576, -.1647040, + .0678004, -.0170005}, + {-.0029320, .0926845, -.5322748, .3502018, -.1976515, + .0803468, -.0219235}, + {.0028444, -.0028822, .8949320, -.2697073, .1406855, + -.0503220, .0166608}, + {-.0021445, .0018647, .6340188, -1.3406216, .7482576, + -.3218277, .0776063}, + {-.0009165, .0007543, .0003242, -.0062252, -.7762846, + .4284102, -.1252341}, + {.0012523, -.0012500, .0046686, 1.6462872, -1.0053026, + .4361602, -.1058402}, + {.0004133, -.0002088, -.0019533, .0336752, 1.1844968, + -.4599069, .1351714}, + {-.0002568, .0001338, .0010268, -.0099841, .5469034, + -.7938077, .2143545}, + {.0000482, -.0000252, -.0001673, .0003999, .0070352, + 1.0383038, -.2797509}, + {-.0000274, .0000137, .0001018, -.0002179, -.0012743, + .3083097, -.2343521}, + {.0000070, -.0000035, -.0000261, .0000266, .0002011, + -.0034847, .6849676}, + {-.0000040, .0000019, .0000147, -.0000130, -.0001031, + .0017022, .4333643}}, + std::vector{1, 1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{91.104106, 51.359787, 46.111052, 28.473803, + 28.476350, 15.819973, 14.584813, 11.386274, + 6.553568, 5.147036, 2.343903, 1.602802}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-.0045020, -.0014705, .0004760, -.0001280, .0000820}, + {-.7326890, -.3806881, .1999900, -.0973701, .0361360}, + {-.2746159, -.2503600, .1365824, -.0644983, .0247506}, + {-.0406652, .5757745, -.3252391, .1652237, -.0620665}, + {.0247692, .4111776, -.3973227, .2491890, -.0904064}, + {.0141849, -.3105350, 1.0201164, -.2906020, .1244550}, + {-.0168016, .5097992, -.8823064, .7910788, -.3558312}, + {-.0030283, .0126433, .9319989, -1.7800021, .7758419}, + {.0006250, -.0029013, .0214162, .8914003, -.2924829}, + {-.0003067, .0011482, -.0046461, .7233854, -.6929968}, + {.0000356, -.0001126, .0002754, .0103265, .9387166}, + {-.0000149, .0000456, -.0001096, -.0024473, .3181897}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{62.341082, 35.192142, 29.205796, 19.795476, + 15.067734, 11.821831, 8.312521, 5.652153, + 3.713707}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0023061, -.0008545, .0004640}, + {.4438410, -.2508651, .1130190}, + {.4994426, -.3231736, .1560230}, + {.1551124, .0433156, -.0635875}, + {-.0451968, .6163186, -.2359800}, + {.0190414, .4435902, -.5495609}, + {-.0043878, .0414950, .4427289}, + {.0010181, -.0023050, .7787461}, + {-.0001955, .0003646, .1300230}}, + std::vector{5, 5, 5}, std::vector{5, 5, 5}), + SlaterTypeAtomicShell( + 3, + std::vector{33.485222, 20.732321, 13.553845, 8.696144, + 8.184470, 4.844213, 2.996931, 1.866870}, + std::vector{4, 4, 4, 5, 4, 4, 4, 4}, + std::vector>{{.0165266, -.0052732}, + {.2558343, -.0962791}, + {.5650694, -.1867930}, + {-.2009870, .2528636}, + {.4385830, -.1842378}, + {.0017356, .5515984}, + {-.0002246, .3850291}, + {.0000521, .1022711}}, + std::vector{7, 7}, std::vector{7, 0})}), + SlaterTypeAtom( + 96, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Cm + * + * Etot=-28392.770961608 Ekin=28392.770991566 + */ + SlaterTypeAtomicShell( + 0, + std::vector{109.612751, 92.936745, 76.950992, 44.998600, + 40.035230, 28.287682, 22.155737, 12.809142, + 12.807190, 6.672423, 5.474202, 2.789448, + 2.064744, 0.896377, 0.641591}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.1457739, 0.0389593, -0.0109770, 0.0061165, -0.0051989, + 0.0018885, -0.0006867}, + {0.8569268, -0.4006377, 0.1837645, -0.0966925, 0.0512726, + -0.0209909, 0.0058217}, + {-0.0035053, -0.2550422, 0.1458250, -0.0768871, 0.0361854, + -0.0153598, 0.0038834}, + {0.0035054, 1.1931275, -0.6448156, 0.3404227, -0.1663909, + 0.0698018, -0.0181982}, + {-0.0029462, 0.0902015, -0.5360095, 0.3538549, -0.2019402, + 0.0839028, -0.0233991}, + {0.0028771, -0.0025719, 0.9037776, -0.2769535, 0.1495896, + -0.0556004, 0.0179369}, + {-0.0021975, 0.0016864, 0.6316244, -1.3521588, 0.7495505, + -0.3275466, 0.0826867}, + {-0.0009325, 0.0006859, 0.0021603, 0.0429812, -0.8321985, + 0.4675772, -0.1384611}, + {0.0013121, -0.0011829, 0.0013414, 1.6133999, -0.9563855, + 0.4193337, -0.1058510}, + {0.0004205, -0.0001750, -0.0024854, 0.0351851, 1.3017975, + -0.5171379, 0.1492857}, + {-0.0002780, 0.0001203, 0.0014269, -0.0119188, 0.4252356, + -0.7981327, 0.2329953}, + {0.0000571, -0.0000250, -0.0002538, 0.0006370, 0.0073113, + 1.0595774, -0.3053938}, + {-0.0000317, 0.0000132, 0.0001472, -0.0003243, -0.0012961, + 0.3270210, -0.2457436}, + {0.0000075, -0.0000031, -0.0000345, 0.0000416, 0.0002062, + -0.0022251, 0.6229734}, + {-0.0000040, 0.0000016, 0.0000182, -0.0000195, -0.0000985, + 0.0010915, 0.5052593}}, + std::vector{1, 1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{92.375643, 52.048311, 46.755479, 28.969843, + 28.937060, 16.155524, 15.030526, 11.614807, + 6.659121, 5.292248, 2.433730, 1.651093}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-0.0043285, -0.0014223, 0.0004718, -0.0001210, 0.0000886}, + {-0.7287062, -0.3789511, 0.1996065, -0.0979745, 0.0373032}, + {-0.2779879, -0.2505372, 0.1371473, -0.0650980, 0.0257901}, + {-0.0422379, 0.5540005, -0.3090416, 0.1583838, -0.0610327}, + {0.0255911, 0.4242144, -0.3994093, 0.2534729, -0.0933263}, + {0.0141049, -0.2981920, 1.0096628, -0.2676226, 0.1231104}, + {-0.0167307, 0.4990899, -0.9117542, 0.8006235, -0.3704743}, + {-0.0033257, 0.0193092, 0.9549671, -1.8165633, 0.8059597}, + {0.0006811, -0.0035789, 0.0234032, 0.8898696, -0.2668566}, + {-0.0003456, 0.0015032, -0.0057131, 0.7310071, -0.7651239}, + {0.0000377, -0.0001378, 0.0003092, 0.0100743, 0.9962628}, + {-0.0000152, 0.0000543, -0.0001223, -0.0022957, 0.2836083}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{63.281438, 35.762624, 29.732643, 20.338402, + 15.629075, 12.194421, 8.106496, 5.645416, + 3.705816, 2.098537, 1.201851}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {0.0021388, -0.0007807, 0.0004338, -0.0000442}, + {0.4379510, -0.2485072, 0.1133748, -0.0322109}, + {0.4977560, -0.3228816, 0.1577942, -0.0427339}, + {0.1624925, 0.0128543, -0.0462592, 0.0037513}, + {-0.0428277, 0.5816735, -0.2330614, 0.0927599}, + {0.0162799, 0.5063575, -0.5502053, 0.1356400}, + {-0.0037116, 0.0412005, 0.4864189, -0.1185316}, + {0.0013245, -0.0056060, 0.7395945, -0.3624088}, + {-0.0003900, 0.0012931, 0.0996661, 0.1315444}, + {0.0000942, -0.0002952, -0.0009050, 0.6580025}, + {-0.0000268, 0.0000756, 0.0002808, 0.4023585}}, + std::vector{5, 5, 5, 1}, std::vector{5, 5, 5, 0}), + SlaterTypeAtomicShell( + 3, + std::vector{33.822758, 20.974594, 13.682058, 8.829274, + 8.445016, 4.983619, 3.134988, 1.990129}, + std::vector{4, 4, 4, 5, 4, 4, 4, 4}, + std::vector>{{0.0167613, -0.0056270}, + {0.2600937, -0.1024179}, + {0.5789462, -0.2022137}, + {-0.1389546, 0.2395839}, + {0.3587465, -0.1557370}, + {0.0028061, 0.5680970}, + {-0.0004387, 0.3696676}, + {0.0000925, 0.0803504}}, + std::vector{7, 7}, std::vector{7, 0})}), + SlaterTypeAtom( + 97, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Bk + * + * Etot=-29099.83139408 Ekin=29099.831194369 + */ + SlaterTypeAtomicShell( + 0, + std::vector{110.699843, 93.919675, 77.746438, 45.481241, + 40.473190, 28.589737, 22.356593, 13.102682, + 13.101116, 6.776123, 5.561570, 2.835207, + 2.098815, .910937, .649692}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.1457679, .0394389, -.0111785, .0063240, -.0054226, + .0019958, -.0007173}, + {.8569284, -.4013003, .1842221, -.0972803, .0519146, + -.0212320, .0058624}, + {-.0035086, -.2556131, .1462231, -.0771630, .0363682, + -.0153755, .0038612}, + {.0034974, 1.1943747, -.6458938, .3415480, -.1674477, + .0700279, -.0181513}, + {-.0029511, .0895413, -.5385884, .3576288, -.2058191, + .0855049, -.0237393}, + {.0029067, -.0027239, .9161492, -.2881508, .1604951, + -.0607443, .0193666}, + {-.0022621, .0018006, .6236080, -1.3597697, .7460039, + -.3235534, .0808033}, + {-.0009572, .0007151, .0035950, .0873811, -.8886224, + .4972771, -.1460761}, + {.0013806, -.0012552, -.0015996, 1.5847192, -.9085497, + .3929104, -.0976081}, + {.0004128, -.0001742, -.0026680, .0365353, 1.3133997, + -.5347427, .1541836}, + {-.0002742, .0001204, .0015315, -.0126901, .4141148, + -.7777131, .2246120}, + {.0000565, -.0000251, -.0002681, .0007651, .0077828, + 1.0483251, -.2974203}, + {-.0000313, .0000132, .0001542, -.0003906, -.0015242, + .3346769, -.2491092}, + {.0000073, -.0000031, -.0000355, .0000560, .0002501, + -.0020504, .6123837}, + {-.0000039, .0000016, .0000186, -.0000269, -.0001204, + .0010264, .5156076}}, + std::vector{1, 1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{93.295612, 52.603107, 47.296425, 29.420392, + 29.414711, 16.415002, 15.073667, 11.874683, + 6.802757, 5.389001, 2.469651, 1.672196}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-.0043066, -.0014050, .0004688, -.0001218, .0000907}, + {-.7290202, -.3795963, .2004933, -.0988946, .0375163}, + {-.2770461, -.2494507, .1368775, -.0652655, .0258156}, + {-.0430827, .5373019, -.2959189, .1518435, -.0583176}, + {.0260676, .4278123, -.3974160, .2528225, -.0924686}, + {.0152188, -.3421105, 1.0753345, -.3072139, .1396928}, + {-.0181468, .5623898, -1.0493721, .9351706, -.4300417}, + {-.0030618, .0089462, 1.0134902, -1.9160768, .8512364}, + {.0006412, -.0027647, .0247082, .8914367, -.2775313}, + {-.0003229, .0011281, -.0059049, .7382556, -.7538785}, + {.0000355, -.0001046, .0003336, .0098753, .9925248}, + {-.0000144, .0000414, -.0001312, -.0022330, .2835106}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{64.293214, 36.233835, 30.164001, 20.837165, + 15.686011, 12.214648, 8.219944, 5.676054, + 3.664204, 2.075910, 1.176063}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0020207, -.0007475, .0004090, -.0000349}, + {.4361436, -.2483343, .1141664, -.0310459}, + {.4958913, -.3240069, .1591904, -.0412544}, + {.1604699, .0106592, -.0397578, .0027386}, + {-.0355344, .6308654, -.2756870, .0989814}, + {.0145153, .4628888, -.5355496, .1275632}, + {-.0034852, .0351893, .5357972, -.1340026}, + {.0011502, -.0040579, .7249167, -.3339863}, + {-.0003344, .0009485, .0833506, .1442840}, + {.0000845, -.0002289, -.0013088, .6443847}, + {-.0000239, .0000564, .0003197, .4067204}}, + std::vector{5, 5, 5, 1}, std::vector{5, 5, 5, 0}), + SlaterTypeAtomicShell( + 3, + std::vector{34.300865, 21.309989, 13.913638, 8.985940, + 8.603271, 5.070205, 3.182839, 2.022226}, + std::vector{4, 4, 4, 5, 4, 4, 4, 4}, + std::vector>{{.0164484, -.0056095}, + {.2589570, -.1037726}, + {.5839797, -.2079473}, + {-.1352509, .2528897}, + {.3500958, -.1545272}, + {.0028374, .5710814}, + {-.0003389, .3592487}, + {.0001078, .0772493}}, + std::vector{7, 7}, std::vector{7, 1})}), + SlaterTypeAtom( + 98, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Cf + * + * Etot=-29817.418706498 Ekin=29817.418749675 + */ + SlaterTypeAtomicShell( + 0, + std::vector{111.875922, 94.929823, 78.603768, 45.933619, + 40.930233, 28.869705, 22.532170, 13.352997, + 13.352629, 7.005320, 5.716672, 2.804739, + 2.067300, 0.845180, 0.612276}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.1438653, 0.0393326, -0.0111501, 0.0064546, -0.0055045, + 0.0019724, -0.0007332}, + {0.8587662, -0.4011032, 0.1843192, -0.0977235, 0.0522586, + -0.0208203, 0.0055153}, + {-0.0034235, -0.2558131, 0.1463017, -0.0771950, 0.0364529, + -0.0150197, 0.0034926}, + {0.0034641, 1.1961259, -0.6469928, 0.3424971, -0.1682442, + 0.0685613, -0.0166608}, + {-0.0029303, 0.0871355, -0.5390839, 0.3606379, -0.2082502, + 0.0843203, -0.0224730}, + {0.0028988, -0.0020908, 0.9304552, -0.3026099, 0.1705347, + -0.0635043, 0.0201323}, + {-0.0023015, 0.0014621, 0.6127751, -1.3660880, 0.7443860, + -0.3136633, 0.0719339}, + {-0.0009869, 0.0006103, 0.0056422, 0.1076020, -0.9306212, + 0.5065497, -0.1430550}, + {0.0014403, -0.0011101, -0.0056517, 1.5805752, -0.8870488, + 0.3711586, -0.0842184}, + {0.0003938, -0.0001229, -0.0028968, 0.0366072, 1.2037579, + -0.4956960, 0.1431913}, + {-0.0002457, 0.0000820, 0.0015487, -0.0112758, 0.5363006, + -0.7517861, 0.1931930}, + {0.0000456, -0.0000157, -0.0002425, 0.0005881, 0.0077201, + 0.9885804, -0.2510578}, + {-0.0000255, 0.0000081, 0.0001399, -0.0003124, -0.0015564, + 0.3484117, -0.2392202}, + {0.0000062, -0.0000019, -0.0000332, 0.0000466, 0.0002524, + -0.0029144, 0.6842411}, + {-0.0000035, 0.0000011, 0.0000188, -0.0000246, -0.0001332, + 0.0014694, 0.4275269}}, + std::vector{1, 1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{94.276359, 53.232647, 47.902836, 29.893329, + 29.884412, 16.680927, 15.262992, 12.121953, + 6.992505, 5.450385, 2.459366, 1.676074}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-0.0042445, -0.0013877, 0.0004708, -0.0001242, 0.0000845}, + {-0.7269172, -0.3788920, 0.2006187, -0.0991731, 0.0363127}, + {-0.2783860, -0.2489153, 0.1369209, -0.0654102, 0.0248770}, + {-0.0445325, 0.5186532, -0.2822518, 0.1448658, -0.0537443}, + {0.0268499, 0.4355608, -0.3979065, 0.2530579, -0.0900228}, + {0.0159588, -0.3636972, 1.1096284, -0.3204079, 0.1333142}, + {-0.0190442, 0.5954029, -1.1389670, 1.0245052, -0.4521538}, + {-0.0030802, 0.0055279, 1.0553365, -1.9965948, 0.8671024}, + {0.0006142, -0.0025242, 0.0256213, 0.8855063, -0.3080866}, + {-0.0002911, 0.0009541, -0.0053179, 0.7550227, -0.6731104}, + {0.0000338, -0.0000972, 0.0003535, 0.0101604, 0.9096380}, + {-0.0000143, 0.0000399, -0.0001403, -0.0023664, 0.3369377}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{65.304989, 36.639006, 30.509173, 21.007637, + 15.708765, 12.348554, 8.848061, 5.968833, + 3.898454}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {0.0019301, -0.0007068, 0.0004005}, + {0.4369901, -0.2497374, 0.1150118}, + {0.4968820, -0.3265685, 0.1612201}, + {0.1596459, 0.0203560, -0.0484321}, + {-0.0390571, 0.6629813, -0.2718837}, + {0.0177828, 0.4160922, -0.5790154}, + {-0.0043631, 0.0401529, 0.4944454}, + {0.0008966, -0.0015168, 0.7769690}, + {-0.0001758, 0.0003440, 0.1191100}}, + std::vector{5, 5, 5}, std::vector{5, 5, 5}), + SlaterTypeAtomicShell( + 3, + std::vector{34.834611, 21.648291, 14.121613, 9.268811, + 9.107124, 5.183159, 3.200821, 1.986833}, + std::vector{4, 4, 4, 5, 4, 4, 4, 4}, + std::vector>{{0.0159877, -0.0053753}, + {0.2584705, -0.1029228}, + {0.5923681, -0.2066520}, + {-0.0682969, 0.2367190}, + {0.2771927, -0.1375522}, + {0.0034340, 0.5589028}, + {-0.0002859, 0.3656115}, + {0.0001446, 0.0954020}}, + std::vector{7, 7}, std::vector{7, 3})}), + SlaterTypeAtom( + 99, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Es + * + * Etot=-30544.971971799 Ekin=30544.972073537 + */ + SlaterTypeAtomicShell( + 0, + std::vector{113.057181, 95.941596, 79.416372, 46.420884, + 41.383502, 29.196911, 22.759322, 13.642658, + 13.642655, 7.115866, 5.812747, 2.845530, + 2.094916, .852686, .616339}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.1419005, .0395710, -.0113946, .0066097, -.0056652, + .0020331, -.0007459}, + {.8606608, -.4013389, .1847590, -.0981965, .0527739, + -.0209549, .0055085}, + {-.0033386, -.2565251, .1465841, -.0774860, .0366503, + -.0150389, .0034642}, + {.0034388, 1.1969701, -.6474645, .3434268, -.1691562, + .0686639, -.0165407}, + {-.0029247, .0868766, -.5418164, .3636321, -.2114515, + .0853726, -.0225860}, + {.0029161, -.0023335, .9361168, -.3069887, .1772964, + -.0663777, .0208296}, + {-.0023532, .0016611, .6112334, -1.3770720, .7416387, + -.3099981, .0700393}, + {-.0010049, .0006804, .0070614, .1504028, -.9850523, + .5323505, -.1485996}, + {.0014981, -.0012383, -.0086374, 1.5506589, -.8375474, + .3447785, -.0763100}, + {.0003853, -.0001415, -.0030833, .0383352, 1.2031217, + -.5005692, .1434700}, + {-.0002411, .0000941, .0016558, -.0121244, .5367645, + -.7404148, .1879379}, + {.0000442, -.0000177, -.0002550, .0006924, .0080291, + .9771131, -.2447455}, + {-.0000246, .0000093, .0001462, -.0003664, -.0017032, + .3554018, -.2386982}, + {.0000059, -.0000022, -.0000345, .0000591, .0002810, + -.0028443, .6792990}, + {-.0000034, .0000012, .0000196, -.0000317, -.0001493, + .0014407, .4309606}}, + std::vector{1, 1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{94.620539, 53.578603, 48.286953, 32.337911, + 30.388793, 17.224036, 17.059945, 12.319790, + 7.027037, 5.502393, 2.501660, 1.703475}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-.0044414, -.0014721, .0005254, -.0001269, .0000792}, + {-.7337124, -.3829110, .2032428, -.1009905, .0368073}, + {-.2705810, -.2480581, .1371068, -.0651127, .0245227}, + {-.0365660, .4178846, -.2225241, .1160215, -.0430135}, + {.0168048, .5523292, -.4516253, .2882260, -.1038199}, + {.0086423, -.1879467, .8087502, -.0644447, .0146462}, + {-.0107908, .3977531, -.8503501, .6991868, -.3046647}, + {-.0030559, .0344945, 1.0342001, -1.9074558, .8314537}, + {.0005189, -.0044386, .0271219, .9320064, -.3420493}, + {-.0002523, .0017874, -.0062903, .7016593, -.6343600}, + {.0000293, -.0001801, .0004387, .0099792, .8955315}, + {-.0000122, .0000732, -.0001717, -.0023136, .3496188}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{66.137520, 37.115763, 30.941761, 21.376642, + 15.949616, 12.583516, 9.109259, 6.116274, + 3.995607}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0018474, -.0006711, .0003903}, + {.4349363, -.2494555, .1155788}, + {.4959896, -.3273611, .1628010}, + {.1622752, .0130083, -.0452600}, + {-.0391932, .6679902, -.2700131}, + {.0183807, .4138067, -.6009865}, + {-.0045622, .0430046, .4940577}, + {.0008746, -.0012679, .7867131}, + {-.0001735, .0003459, .1234768}}, + std::vector{5, 5, 5}, std::vector{5, 5, 5}), + SlaterTypeAtomicShell( + 3, + std::vector{35.378820, 22.011322, 14.373323, 9.446536, + 9.271063, 5.285284, 3.259830, 2.025012}, + std::vector{4, 4, 4, 5, 4, 4, 4, 4}, + std::vector>{{.0154794, -.0052708}, + {.2560824, -.1036081}, + {.5962524, -.2119565}, + {-.0697409, .2471170}, + {.2762219, -.1395023}, + {.0033936, .5628926}, + {-.0002036, .3587591}, + {.0001508, .0914460}}, + std::vector{7, 7}, std::vector{7, 4})}), + SlaterTypeAtom( + 100, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Fm + * + * Etot=-31282.777381624 Ekin=31282.777465902 + */ + SlaterTypeAtomicShell( + 0, + std::vector{114.194993, 96.939536, 80.272446, 46.871137, + 41.840267, 29.525508, 22.997665, 13.929243, + 13.927724, 7.220250, 5.896912, 2.884439, + 2.118890, 0.860726, 0.620714}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.1408700, 0.0394851, -0.0114126, 0.0066378, -0.0057566, + 0.0020730, -0.0007535}, + {0.8616598, -0.4012189, 0.1849384, -0.0985176, 0.0531954, + -0.0210569, 0.0054959}, + {-0.0033009, -0.2566108, 0.1465388, -0.0776110, 0.0367754, + -0.0150162, 0.0034289}, + {0.0034233, 1.1987077, -0.6484021, 0.3446116, -0.1701948, + 0.0687857, -0.0164367}, + {-0.0029287, 0.0844499, -0.5430780, 0.3656603, -0.2140152, + 0.0861939, -0.0226428}, + {0.0029381, -0.0016998, 0.9396990, -0.3090754, 0.1824828, + -0.0687535, 0.0213798}, + {-0.0024059, 0.0013005, 0.6110312, -1.3883210, 0.7388707, + -0.3058988, 0.0681385}, + {-0.0010200, 0.0005568, 0.0082153, 0.1913731, -1.0373638, + 0.5574892, -0.1538622}, + {0.0015523, -0.0010642, -0.0112320, 1.5208755, -0.7884216, + 0.3182334, -0.0685890}, + {0.0003739, -0.0000921, -0.0031699, 0.0401977, 1.2108487, + -0.5133332, 0.1456379}, + {-0.0002344, 0.0000639, 0.0017035, -0.0130686, 0.5286860, + -0.7215356, 0.1811399}, + {0.0000428, -0.0000124, -0.0002600, 0.0008274, 0.0081122, + 0.9691344, -0.2401295}, + {-0.0000238, 0.0000063, 0.0001482, -0.0004357, -0.0017553, + 0.3593683, -0.2372250}, + {0.0000057, -0.0000015, -0.0000350, 0.0000756, 0.0002946, + -0.0028707, 0.6726867}, + {-0.0000033, 0.0000008, 0.0000198, -0.0000410, -0.0001568, + 0.0014535, 0.4364098}}, + std::vector{1, 1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{95.277198, 54.082634, 48.811191, 33.394546, + 30.941803, 17.591402, 17.586481, 12.569014, + 7.131364, 5.581213, 2.539015, 1.726341}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-0.0045122, -0.0015025, 0.0005450, -0.0001242, 0.0000798}, + {-0.7354322, -0.3842516, 0.2044700, -0.1020537, 0.0369866}, + {-0.2674683, -0.2467221, 0.1366002, -0.0647394, 0.0242940}, + {-0.0364398, 0.3835987, -0.1991211, 0.1040589, -0.0384723}, + {0.0151756, 0.5755022, -0.4550108, 0.2925419, -0.1047998}, + {0.0076801, -0.1778216, 0.7707727, -0.0206699, -0.0057264}, + {-0.0097988, 0.4007038, -0.8818673, 0.7104373, -0.3067326}, + {-0.0027794, 0.0341891, 1.0784983, -1.9535680, 0.8491683}, + {0.0004620, -0.0043278, 0.0283924, 0.9455603, -0.3544645}, + {-0.0002267, 0.0017508, -0.0066914, 0.6895804, -0.6170947}, + {0.0000266, -0.0001788, 0.0004784, 0.0097899, 0.8848237}, + {-0.0000111, 0.0000726, -0.0001864, -0.0022477, 0.3575362}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{66.970050, 37.554036, 31.341249, 21.738456, + 16.112877, 12.720276, 9.295969, 6.209658, + 4.043504}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {0.0017890, -0.0006497, 0.0003771}, + {0.4343495, -0.2499826, 0.1165277}, + {0.4947945, -0.3283106, 0.1641611}, + {0.1624089, 0.0104194, -0.0424192}, + {-0.0373370, 0.6898988, -0.2862497}, + {0.0180682, 0.3942821, -0.6089090}, + {-0.0046126, 0.0425400, 0.5179644}, + {0.0008258, -0.0010058, 0.7858385}, + {-0.0001651, 0.0003402, 0.1185226}}, + std::vector{5, 5, 5}, std::vector{5, 5, 5}), + SlaterTypeAtomicShell( + 3, + std::vector{35.941015, 22.375531, 14.616611, 9.609589, + 9.535894, 5.379614, 3.315605, 2.061897}, + std::vector{4, 4, 4, 5, 4, 4, 4, 4}, + std::vector>{{0.0149429, -0.0051511}, + {0.2538679, -0.1042033}, + {0.6017065, -0.2181763}, + {-0.0540005, 0.2485000}, + {0.2571561, -0.1306147}, + {0.0035731, 0.5658439}, + {-0.0001186, 0.3514027}, + {0.0001753, 0.0878651}}, + std::vector{7, 7}, std::vector{7, 5})}), + SlaterTypeAtom( + 101, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Md + * + * Etot=-32030.932747565 Ekin=32030.932800758 + */ + SlaterTypeAtomicShell( + 0, + std::vector{115.391891, 97.954198, 81.129010, 47.332097, + 42.320127, 29.834074, 23.236958, 14.207334, + 14.206628, 7.354132, 6.016394, 2.915143, + 2.137287, 0.868222, 0.624338}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.1387007, 0.0393327, -0.0114802, 0.0067210, -0.0058566, + 0.0020815, -0.0007466}, + {0.8637621, -0.4009507, 0.1851420, -0.0988838, 0.0536066, + -0.0211037, 0.0054638}, + {-0.0032184, -0.2568815, 0.1464984, -0.0776931, 0.0368801, + -0.0150194, 0.0034090}, + {0.0034018, 1.1999673, -0.6488705, 0.3454397, -0.1710300, + 0.0688760, -0.0163474}, + {-0.0029223, 0.0826898, -0.5431963, 0.3670729, -0.2160638, + 0.0865612, -0.0225590}, + {0.0029566, -0.0011652, 0.9430390, -0.3102048, 0.1867612, + -0.0699546, 0.0215364}, + {-0.0024654, 0.0010186, 0.6091989, -1.3993738, 0.7360743, + -0.3030232, 0.0667691}, + {-0.0010423, 0.0004685, 0.0090713, 0.2281715, -1.0875373, + 0.5787286, -0.1579232}, + {0.0016115, -0.0009347, -0.0133204, 1.4944859, -0.7430410, + 0.2951928, -0.0621286}, + {0.0003703, -0.0000608, -0.0031974, 0.0423528, 1.1840322, + -0.4970305, 0.1398206}, + {-0.0002310, 0.0000448, 0.0017020, -0.0139344, 0.5570785, + -0.7283184, 0.1818166}, + {0.0000407, -0.0000088, -0.0002481, 0.0009005, 0.0084677, + 0.9656736, -0.2379489}, + {-0.0000227, 0.0000043, 0.0001421, -0.0004784, -0.0019402, + 0.3561557, -0.2333172}, + {0.0000056, -0.0000010, -0.0000338, 0.0000874, 0.0003303, + -0.0028583, 0.6685742}, + {-0.0000031, 0.0000006, 0.0000191, -0.0000476, -0.0001759, + 0.0014392, 0.4396392}}, + std::vector{1, 1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{95.948792, 54.581376, 49.331192, 34.497757, + 31.491063, 17.908716, 17.907648, 12.793148, + 7.268828, 5.674396, 2.570074, 1.744131}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-0.0045776, -0.0015402, 0.0005644, -0.0001286, 0.0000836}, + {-0.7373153, -0.3856345, 0.2057248, -0.1030817, 0.0371323}, + {-0.2641188, -0.2458139, 0.1361881, -0.0645509, 0.0241469}, + {-0.0363809, 0.3532552, -0.1788596, 0.0933026, -0.0343753}, + {0.0133867, 0.5965129, -0.4583021, 0.2949639, -0.1048525}, + {0.0069554, -0.1828417, 0.7737909, -0.0150088, -0.0086991}, + {-0.0088859, 0.4155587, -0.9297820, 0.7448659, -0.3189347}, + {-0.0024995, 0.0348440, 1.1038132, -1.9909940, 0.8614517}, + {0.0004070, -0.0043721, 0.0293378, 0.9434374, -0.3575239}, + {-0.0001980, 0.0017456, -0.0067581, 0.6977626, -0.6089449}, + {0.0000231, -0.0001787, 0.0004908, 0.0096707, 0.8781403}, + {-0.0000097, 0.0000728, -0.0001916, -0.0022198, 0.3600879}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{67.396992, 37.977966, 31.739815, 22.096008, + 16.329719, 12.928930, 9.503720, 6.324569, + 4.112831}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {0.0018018, -0.0006551, 0.0003824}, + {0.4340911, -0.2507179, 0.1175069}, + {0.4929951, -0.3286528, 0.1653317}, + {0.1634259, 0.0058138, -0.0398263}, + {-0.0364908, 0.6983340, -0.2894925}, + {0.0180152, 0.3878846, -0.6239066}, + {-0.0046140, 0.0442815, 0.5283939}, + {0.0007797, -0.0008967, 0.7886670}, + {-0.0001581, 0.0003581, 0.1179015}}, + std::vector{5, 5, 5}, std::vector{5, 5, 5}), + SlaterTypeAtomicShell( + 3, + std::vector{36.511074, 22.750806, 14.880176, 9.847647, + 9.835102, 5.518981, 3.405016, 2.116027}, + std::vector{4, 4, 4, 5, 4, 4, 4, 4}, + std::vector>{{0.0143953, -0.0050084}, + {0.2509049, -0.1045139}, + {0.6042434, -0.2218970}, + {-0.0418247, 0.2488345}, + {0.2453018, -0.1319842}, + {0.0036293, 0.5670575}, + {0.0000479, 0.3503629}, + {0.0001910, 0.0880302}}, + std::vector{7, 7}, std::vector{7, 6})}), + SlaterTypeAtom( + 102, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for No + * + * Etot=-32789.511914766 Ekin=32789.511728104 + */ + SlaterTypeAtomicShell( + 0, + std::vector{116.592615, 98.971720, 81.969966, 47.801013, + 42.780237, 30.158811, 23.466434, 14.471178, + 14.467021, 7.485979, 6.115088, 2.946806, + 2.155517, .876639, .629030}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.1364676, .0393215, -.0115945, .0068190, -.0059169, + .0020751, -.0007375}, + {.8659139, -.4008501, .1853961, -.0992593, .0539525, + -.0211187, .0054285}, + {-.0031134, -.2573282, .1466151, -.0778695, .0370768, + -.0150525, .0033974}, + {.0033671, 1.2011636, -.6494591, .3463486, -.1719749, + .0689825, -.0162704}, + {-.0029063, .0814267, -.5448679, .3694243, -.2183128, + .0869743, -.0225073}, + {.0029562, -.0009850, .9474120, -.3135844, .1910351, + -.0711191, .0216897}, + {-.0025009, .0009497, .6084230, -1.4101384, .7352500, + -.3008970, .0656491}, + {-.0010589, .0004551, .0104448, .2551998, -1.1296356, + .5964934, -.1612179}, + {.0016598, -.0009204, -.0164162, 1.4783337, -.7084604, + .2770787, -.0569932}, + {.0003613, -.0000545, -.0033139, .0442524, 1.1710426, + -.4941868, .1376932}, + {-.0002233, .0000409, .0017452, -.0145965, .5735763, + -.7237010, .1795510}, + {.0000390, -.0000081, -.0002508, .0009991, .0082731, + .9613819, -.2353908}, + {-.0000218, .0000040, .0001437, -.0005337, -.0018701, + .3549266, -.2304471}, + {.0000054, -.0000010, -.0000346, .0001026, .0003172, + -.0028951, .6599199}, + {-.0000030, .0000005, .0000195, -.0000561, -.0001680, + .0014503, .4475546}}, + std::vector{1, 1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{96.397692, 55.002426, 49.802487, 35.839240, + 32.064262, 18.129395, 18.025153, 12.950104, + 7.458310, 5.783785, 2.597180, 1.759335}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-.0047339, -.0016179, .0005942, -.0001556, .0001003}, + {-.7415176, -.3882385, .2076598, -.1043629, .0373332}, + {-.2578971, -.2450315, .1355469, -.0646260, .0241938}, + {-.0362544, .3229765, -.1595406, .0821625, -.0301668}, + {.0109512, .6211588, -.4645107, .2941388, -.1030213}, + {.0061198, -.2027213, .8342880, -.0702979, .0162568}, + {-.0076054, .4399591, -.9826939, .7998145, -.3404168}, + {-.0021857, .0382717, 1.0841796, -1.9981090, .8579754}, + {.0003556, -.0049374, .0287858, .9280226, -.3513832}, + {-.0001667, .0019065, -.0059307, .7294651, -.6122229}, + {.0000193, -.0001964, .0004321, .0096390, .8727290}, + {-.0000081, .0000809, -.0001696, -.0022341, .3604510}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{67.827414, 38.426897, 32.165816, 22.509172, + 16.602324, 13.180192, 9.669792, 6.431985, + 4.179803}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0018034, -.0006550, .0003875}, + {.4329225, -.2508932, .1181715}, + {.4907430, -.3284640, .1662275}, + {.1654909, -.0026462, -.0351180}, + {-.0347585, .6968628, -.2878379}, + {.0171925, .3946168, -.6363817}, + {-.0043185, .0456965, .5336724}, + {.0007127, -.0009084, .7881967}, + {-.0001478, .0003860, .1169122}}, + std::vector{5, 5, 5}, std::vector{5, 5, 5}), + SlaterTypeAtomicShell( + 3, + std::vector{37.081617, 23.121378, 15.134123, 10.033310, + 10.032716, 5.628460, 3.475147, 2.163825}, + std::vector{4, 4, 4, 5, 4, 4, 4, 4}, + std::vector>{{.0138844, -.0048541}, + {.2484870, -.1043918}, + {.6083247, -.2260613}, + {-.0399880, .2544537}, + {.2415370, -.1315052}, + {.0028220, .5692081}, + {-.0003651, .3455787}, + {.0000742, .0857519}}, + std::vector{7, 7}, std::vector{7, 7})}), +}; diff --git a/include/integratorxx/atomic_densities/k99l.cpp b/include/integratorxx/atomic_densities/k99l.cpp index dc52b3d..87b87e9 100644 --- a/include/integratorxx/atomic_densities/k99l.cpp +++ b/include/integratorxx/atomic_densities/k99l.cpp @@ -13,4 +13,8336 @@ static const std::vector k99l_neutral{ std::vector{1}, std::vector>{{1.0000000}}, std::vector{1}, std::vector{0})}), + SlaterTypeAtom(2, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for He + * + * Etot=-2.861679996 Ekin=2.861679997 + */ + SlaterTypeAtomicShell( + 0, + std::vector{6.437494, 3.384356, 2.177906, + 1.455077, 1.354958}, + std::vector{2, 1, 1, 1, 2}, + std::vector>{ + {0.0008103}, + {0.0798826}, + {0.1801610}, + {0.7407925}, + {0.0272015}}, + std::vector{1}, std::vector{1})}), + SlaterTypeAtom( + 3, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Li + * + * Etot=-7.432726929 Ekin=7.432726945 + */ + SlaterTypeAtomicShell( + 0, + std::vector{10.335672, 5.553473, 3.453336, 2.416445, + 1.555772, 0.889955, 0.637402, 0.626614}, + std::vector{1, 1, 1, 1, 1, 1, 2, 1}, + std::vector>{{0.0014270, 0.0002728}, + {-0.0514718, -0.0059858}, + {-0.1471640, -0.0400549}, + {-0.8105589, -0.0273618}, + {-0.0077788, -0.1448297}, + {0.0004098, -0.6053390}, + {-0.0005029, 0.5955827}, + {-0.0002691, 0.9979831}}, + std::vector{1, 1}, std::vector{1, 0})}), + SlaterTypeAtom( + 4, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Be + * + * Etot=-14.573023167 Ekin=14.57302313 + */ + SlaterTypeAtomicShell( + 0, + std::vector{12.683501, 8.105927, 5.152556, 3.472467, + 2.349757, 1.406429, 0.821620, 0.786473}, + std::vector{1, 1, 1, 1, 1, 1, 2, 1}, + std::vector>{{-0.0024917, 0.0004442}, + {0.0314015, -0.0030990}, + {0.0849694, -0.0367056}, + {0.8685562, 0.0138910}, + {0.0315855, -0.3598016}, + {-0.0035284, -0.2563459}, + {-0.0004149, 0.2434108}, + {0.0012299, 1.1150995}}, + std::vector{1, 1}, std::vector{1, 1})}), + SlaterTypeAtom( + 5, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for B + * + * Etot=-24.529060725 Ekin=24.529060725 + */ + SlaterTypeAtomicShell( + 0, + std::vector{16.109305, 7.628062, 6.135799, 4.167618, + 2.488602, 1.642523, 0.991698, 0.787218}, + std::vector{2, 1, 2, 1, 1, 2, 1, 1}, + std::vector>{{-0.0005529, -0.0001239}, + {-0.2350117, 0.0122241}, + {-0.1508924, 0.0355967}, + {-0.6421165, -0.1987214}, + {-0.0011507, -0.5378967}, + {-0.0008611, -0.1199728}, + {0.0004712, 1.4382402}, + {-0.0002323, 0.0299258}}, + std::vector{1, 1}, std::vector{1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{12.135370, 5.508493, 3.930298, 2.034395, + 1.301082, 0.919434, 0.787218}, + std::vector{3, 2, 3, 2, 2, 2, 2}, + std::vector>{{0.0000599}, + {0.0113751}, + {0.0095096}, + {0.1647518}, + {0.3367860}, + {0.4099162}, + {0.1329396}}, + std::vector{1}, std::vector{0})}), + SlaterTypeAtom( + 6, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for C + * + * Etot=-37.68861896 Ekin=37.68861896 + */ + SlaterTypeAtomicShell( + 0, + std::vector{18.890445, 9.238787, 7.517513, 5.100368, + 3.276630, 2.270243, 1.192963, 0.930957}, + std::vector{2, 1, 2, 1, 1, 2, 1, 1}, + std::vector>{{-0.0005490, -0.0001371}, + {-0.2240196, 0.0125129}, + {-0.1458182, 0.0314257}, + {-0.6531614, -0.1900434}, + {-0.0040799, -0.4731413}, + {-0.0011082, -0.0222123}, + {-0.0002033, 1.2890026}, + {-0.0000658, 0.0176521}}, + std::vector{1, 1}, std::vector{1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{15.083626, 6.565676, 4.729110, 2.494494, + 1.601933, 1.123315, 0.930957}, + std::vector{3, 2, 3, 2, 2, 2, 2}, + std::vector>{{0.0000552}, + {0.0137471}, + {0.0162926}, + {0.2011747}, + {0.3651183}, + {0.3811596}, + {0.0951923}}, + std::vector{2}, std::vector{0})}), + SlaterTypeAtom( + 7, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for N + * + * Etot=-54.400934199 Ekin=54.40093418 + */ + SlaterTypeAtomicShell( + 0, + std::vector{21.666277, 10.957976, 8.981511, 6.085323, + 3.948957, 2.648617, 1.406521, 1.065447}, + std::vector{2, 1, 2, 1, 1, 2, 1, 1}, + std::vector>{{-0.0005456, -0.0001302}, + {-0.1970483, 0.0186923}, + {-0.1281924, 0.0337130}, + {-0.6885659, -0.2066322}, + {-0.0102852, -0.4498099}, + {-0.0012032, 0.0126996}, + {-0.0003913, 1.2313602}, + {-0.0000291, 0.0261302}}, + std::vector{1, 1}, std::vector{1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{17.587523, 7.584576, 5.559658, 2.932934, + 1.874157, 1.306305, 1.065447}, + std::vector{3, 2, 3, 2, 2, 2, 2}, + std::vector>{{0.0000533}, + {0.0160353}, + {0.0221910}, + {0.2314394}, + {0.3844061}, + {0.3515842}, + {0.0723077}}, + std::vector{3}, std::vector{0})}), + SlaterTypeAtom( + 8, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for O + * + * Etot=-74.809398459 Ekin=74.809398458 + */ + SlaterTypeAtomicShell( + 0, + std::vector{24.975698, 12.554759, 10.357096, 7.071190, + 4.804646, 2.785958, 1.606267, 1.124194}, + std::vector{2, 1, 2, 1, 1, 2, 1, 1}, + std::vector>{{-0.0004756, -0.0001236}, + {-0.1852813, 0.0164417}, + {-0.1195096, 0.0288443}, + {-0.6980503, -0.1793400}, + {-0.0198704, -0.4384450}, + {-0.0014337, 0.0752410}, + {-0.0000556, 1.1524847}, + {-0.0001180, 0.0142550}}, + std::vector{1, 1}, std::vector{1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{20.797000, 8.661006, 6.427925, 3.402194, + 2.135366, 1.425500, 1.124194}, + std::vector{3, 2, 3, 2, 2, 2, 2}, + std::vector>{{0.0000481}, + {0.0171803}, + {0.0268010}, + {0.2528558}, + {0.3853260}, + {0.3433520}, + {0.0652167}}, + std::vector{3}, std::vector{1})}), + SlaterTypeAtom( + 9, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for F + * + * Etot=-99.409349369 Ekin=99.409349306 + */ + SlaterTypeAtomicShell( + 0, + std::vector{27.647598, 14.291092, 11.832995, 8.080680, + 5.633450, 3.182099, 1.812284, 1.208319}, + std::vector{2, 1, 2, 1, 1, 2, 1, 1}, + std::vector>{{-0.0004697, -0.0001318}, + {-0.1659861, 0.0120793}, + {-0.1073798, 0.0223256}, + {-0.7181088, -0.1484346}, + {-0.0291976, -0.4452401}, + {-0.0015668, 0.1053716}, + {-0.0001671, 1.1104016}, + {-0.0001024, 0.0133407}}, + std::vector{1, 1}, std::vector{1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{22.939589, 9.684811, 7.284146, 3.846095, + 2.385087, 1.560088, 1.208319}, + std::vector{3, 2, 3, 2, 2, 2, 2}, + std::vector>{{0.0000474}, + {0.0187577}, + {0.0309393}, + {0.2700273}, + {0.3918133}, + {0.3293205}, + {0.0568617}}, + std::vector{3}, std::vector{2})}), + SlaterTypeAtom( + 10, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ne + * + * Etot=-128.547098079 Ekin=128.54709814 + */ + SlaterTypeAtomicShell( + 0, + std::vector{29.214419, 16.354484, 13.516489, 9.144899, + 6.491668, 3.574219, 2.016153, 1.304155}, + std::vector{2, 1, 2, 1, 1, 2, 1, 1}, + std::vector>{{-0.0005654, -0.0001682}, + {-0.1341233, 0.0046073}, + {-0.0891954, 0.0131200}, + {-0.7527202, -0.1044881}, + {-0.0417988, -0.4632619}, + {-0.0017244, 0.1258193}, + {-0.0002064, 1.0809135}, + {-0.0001014, 0.0127644}}, + std::vector{1, 1}, std::vector{1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{25.731219, 10.674843, 8.124569, 4.295590, + 2.648660, 1.710436, 1.304155}, + std::vector{3, 2, 3, 2, 2, 2, 2}, + std::vector>{{0.0000409}, + {0.0203038}, + {0.0340866}, + {0.2801866}, + {0.3958489}, + {0.3203928}, + {0.0510413}}, + std::vector{3}, std::vector{3})}), + SlaterTypeAtom( + 11, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Na + * + * Etot=-161.85891151 Ekin=161.858911519 + */ + SlaterTypeAtomicShell( + 0, + std::vector{33.255324, 17.591424, 14.711825, 9.845052, + 6.517050, 5.163833, 2.473455, 1.097424, + 0.620107, 0.603494}, + std::vector{2, 1, 2, 1, 1, 2, 1, 1, 2, 1}, + std::vector>{ + {0.0004501, -0.0001077, 0.0000179}, + {0.1721192, 0.0260931, -0.0024656}, + {0.1153891, 0.0324851, -0.0035309}, + {0.7194672, -0.2370856, 0.0269246}, + {0.0130293, -0.5048822, 0.0833110}, + {0.0021183, -0.0246135, -0.0077460}, + {0.0011034, 1.3396630, -0.1263390}, + {-0.0000575, 0.0054488, -0.3585874}, + {-0.0000167, 0.0010882, 0.8979831}, + {0.0000400, -0.0022657, 0.3366263}}, + std::vector{1, 1, 1}, std::vector{1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{28.733630, 11.509522, 8.818515, 4.565004, + 2.734448, 1.904519, 0.603494}, + std::vector{3, 2, 3, 2, 2, 2, 2}, + std::vector>{{0.0000406}, + {0.0261868}, + {0.0469221}, + {0.3344314}, + {0.4892686}, + {0.1864531}, + {0.0006350}}, + std::vector{3}, std::vector{3})}), + SlaterTypeAtom( + 12, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Mg + * + * Etot=-199.61463627 Ekin=199.61463628 + */ + SlaterTypeAtomicShell( + 0, + std::vector{35.988252, 19.193253, 16.093419, 10.773377, + 7.853579, 6.023976, 2.905152, 1.694174, + 0.750076, 0.711410}, + std::vector{2, 1, 2, 1, 1, 2, 1, 1, 2, 1}, + std::vector>{ + {-0.0004360, 0.0001304, 0.0000306}, + {-0.1729871, -0.0094505, 0.0007143}, + {-0.1169158, -0.0167113, -0.0009558}, + {-0.7144360, 0.1266857, 0.0081759}, + {-0.0148335, 0.6252975, 0.1267181}, + {-0.0028713, 0.1486317, 0.0042013}, + {-0.0011717, -1.4729320, -0.0558535}, + {0.0000626, -0.0053579, -0.6244636}, + {0.0000076, -0.0001472, 0.5390530}, + {-0.0000173, 0.0003601, 0.7823663}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{32.077221, 12.495413, 9.644163, 5.042248, + 3.070882, 2.086080, 0.711410}, + std::vector{3, 2, 3, 2, 2, 2, 2}, + std::vector>{{0.0000356}, + {0.0286249}, + {0.0513208}, + {0.3387086}, + {0.5624952}, + {0.0909855}, + {0.0006711}}, + std::vector{3}, std::vector{3})}), + SlaterTypeAtom( + 13, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Al + * + * Etot=-241.876707201 Ekin=241.876707151 + */ + SlaterTypeAtomicShell( + 0, + std::vector{39.496080, 28.634791, 13.079059, 11.239687, + 5.819769, 4.390969, 3.270281, 1.825554, + 0.707141, 0.647998}, + std::vector{1, 1, 1, 2, 1, 2, 1, 1, 2, 1}, + std::vector>{ + {0.0016984, -0.0006857, -0.0001786}, + {-0.0106334, 0.0030978, 0.0007977}, + {-0.9324788, 0.2903958, 0.0593803}, + {-0.0712122, 0.1788086, 0.0376137}, + {-0.0047377, 0.4039318, 0.4131777}, + {-0.0037917, -0.1398263, 0.3590308}, + {0.0042404, -1.3388160, -0.8526617}, + {-0.0003400, -0.0020328, -0.8245610}, + {-0.0000438, 0.0001916, -0.6786038}, + {0.0000858, -0.0005141, 2.1291109}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{32.912282, 19.759796, 11.877702, 7.686895, + 5.052741, 3.511684, 2.582466, 1.012303, + 0.703112, 0.647998}, + std::vector{2, 2, 2, 2, 2, 2, 2, 2, 2, 3}, + std::vector>{ + {-0.0000924, 0.0000180}, + {0.0018114, -0.0003532}, + {0.0035228, -0.0002071}, + {0.1462357, -0.0259716}, + {0.3034811, -0.0684621}, + {0.5033633, -0.0224624}, + {0.0995579, -0.1694494}, + {0.0023526, 0.3150565}, + {-0.0008711, 0.7451950}, + {0.0002671, 0.0230875}}, + std::vector{3, 1}, std::vector{3, 0})}), + SlaterTypeAtom( + 14, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Si + * + * Etot=-288.854362454 Ekin=288.854362538 + */ + SlaterTypeAtomicShell( + 0, + std::vector{40.744005, 32.345799, 14.154495, 12.216360, + 6.257945, 4.879641, 3.586780, 2.070236, + 0.975003, 0.770863}, + std::vector{1, 1, 1, 2, 1, 2, 1, 1, 1, 1}, + std::vector>{ + {0.0027330, 0.0010884, -0.0003241}, + {-0.0101378, -0.0032055, 0.0009458}, + {-0.9311367, -0.2917220, 0.0659012}, + {-0.0745227, -0.1774382, 0.0416884}, + {-0.0042718, -0.3282571, 0.6266028}, + {-0.0034503, 0.3203634, 0.5323327}, + {0.0037882, 1.0983224, -1.3386717}, + {-0.0003537, 0.0013121, -0.8164418}, + {0.0001180, 0.0012855, 1.6628928}, + {-0.0000551, -0.0003025, -0.0327784}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{35.986281, 20.811651, 11.079502, 8.569582, + 5.733707, 4.091940, 3.057286, 1.252393, + 0.870155, 0.770863}, + std::vector{2, 2, 2, 2, 2, 2, 2, 2, 2, 3}, + std::vector>{ + {-0.0000771, 0.0000186}, + {0.0019986, -0.0004618}, + {0.0027286, 0.0010049}, + {0.1324846, -0.0298094}, + {0.2686232, -0.0732137}, + {0.5215984, -0.0253179}, + {0.1236799, -0.2177402}, + {0.0026814, 0.3957806}, + {-0.0007868, 0.6899150}, + {0.0002433, 0.0234931}}, + std::vector{3, 2}, std::vector{3, 0})}), + SlaterTypeAtom( + 15, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for P + * + * Etot=-340.718780875 Ekin=340.718780873 + */ + SlaterTypeAtomicShell( + 0, + std::vector{46.439666, 23.444385, 19.934302, 12.335517, + 11.479363, 6.165177, 4.690649, 2.631803, + 1.110511, 0.885109}, + std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1}, + std::vector>{ + {-0.0003053, -0.0000832, 0.0000516}, + {-0.2060038, 0.0429022, 0.0230913}, + {-0.1348631, 0.0434537, 0.0169021}, + {0.1932441, 0.0832682, 0.0630092}, + {-0.8490745, -0.5222080, 0.1114601}, + {-0.0023024, 0.4398440, 0.1136681}, + {0.0004126, 0.6399510, -0.1938357}, + {-0.0001709, 0.0289095, -1.0898485}, + {0.0000788, 0.0010930, 1.6678177}, + {-0.0000352, -0.0000757, -0.0576567}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{37.277335, 18.380101, 10.933923, 9.369244, + 5.290342, 3.672062, 3.427525, 1.537478, + 1.075424, 0.885109}, + std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2}, + std::vector>{ + {-0.0000830, 0.0000233}, + {-0.0037430, 0.0009662}, + {0.1235617, -0.0317780}, + {0.0793192, -0.0258695}, + {0.5133664, -0.0918254}, + {-0.1399868, 0.0001315}, + {0.4681291, -0.2476404}, + {0.0021171, 0.3847957}, + {-0.0005972, 0.5829971}, + {0.0002485, 0.1655351}}, + std::vector{3, 3}, std::vector{3, 0})}), + SlaterTypeAtom( + 16, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for S + * + * Etot=-397.504895877 Ekin=397.50489583 + */ + SlaterTypeAtomicShell( + 0, + std::vector{48.422248, 25.147985, 21.424545, 12.574205, + 11.445276, 6.468338, 5.067763, 2.950475, + 1.274078, 0.935274}, + std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1}, + std::vector>{ + {-0.0003311, -0.0000964, 0.0000376}, + {-0.2185996, 0.0340191, 0.0034601}, + {-0.1458971, 0.0353772, 0.0007431}, + {0.2712632, 0.1313550, 0.0178604}, + {-0.8952737, -0.5589279, 0.2001706}, + {-0.0006092, 0.5184366, 0.1462161}, + {-0.0004666, 0.5633707, -0.2861706}, + {0.0002312, 0.0316144, -1.0966241}, + {0.0000167, 0.0018838, 1.6354332}, + {0.0000022, -0.0001474, 0.0090317}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{40.400452, 19.793965, 11.660972, 10.088606, + 5.687485, 3.866997, 3.641627, 1.835517, + 1.197266, 0.935274}, + std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2}, + std::vector>{ + {-0.0000773, 0.0000233}, + {-0.0034844, 0.0009714}, + {0.1229454, -0.0352972}, + {0.0714001, -0.0278951}, + {0.5908461, -0.0770693}, + {-0.1122147, 0.0839057}, + {0.3682991, -0.3602018}, + {0.0025488, 0.4024984}, + {0.0001394, 0.5932585}, + {0.0002639, 0.1586131}}, + std::vector{3, 3}, std::vector{3, 1})}), + SlaterTypeAtom( + 17, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Cl + * + * Etot=-459.482072328 Ekin=459.482072308 + */ + SlaterTypeAtomicShell( + 0, + std::vector{52.549831, 26.643633, 22.754804, 14.248239, + 13.203531, 6.587648, 5.115487, 3.103725, + 1.427728, 1.006380}, + std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1}, + std::vector>{ + {-0.0002524, -0.0000722, 0.0000402}, + {-0.1814618, 0.0445893, 0.0037577}, + {-0.1155390, 0.0426753, 0.0006709}, + {0.2068512, 0.0759190, 0.0227232}, + {-0.9022700, -0.5277537, 0.1486623}, + {-0.0017631, 0.7717007, 0.0455228}, + {0.0004191, 0.3283319, -0.4489641}, + {-0.0000254, 0.0097044, -0.8603633}, + {0.0000530, 0.0032987, 1.6497514}, + {-0.0000081, -0.0004079, 0.0275982}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{44.251905, 21.017294, 12.370142, 10.884681, + 6.217866, 4.148675, 3.863174, 2.015464, + 1.296207, 1.006380}, + std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2}, + std::vector>{ + {-0.0000618, 0.0000198}, + {-0.0032830, 0.0009768}, + {0.1185708, -0.0369629}, + {0.0572152, -0.0262659}, + {0.6133383, -0.0707982}, + {-0.1362286, 0.1675670}, + {0.3818518, -0.4534267}, + {0.0021977, 0.4593440}, + {0.0008173, 0.5677005}, + {0.0002335, 0.1293086}}, + std::vector{3, 3}, std::vector{3, 2})}), + SlaterTypeAtom( + 18, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ar + * + * Etot=-526.817512711 Ekin=526.81751275 + */ + SlaterTypeAtomicShell( + 0, + std::vector{56.024242, 28.780167, 24.513979, 15.086379, + 14.036870, 6.944507, 5.309126, 3.317218, + 1.567689, 1.087214}, + std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1}, + std::vector>{ + {-0.0002716, -0.0000726, 0.0000359}, + {-0.1710204, 0.0279220, -0.0112280}, + {-0.1141106, 0.0286702, -0.0115130}, + {0.2067242, 0.0504759, -0.0092934}, + {-0.9132755, -0.4849957, 0.1752091}, + {-0.0023696, 0.8698150, -0.0561490}, + {0.0014535, 0.2352997, -0.5300804}, + {-0.0007953, 0.0088439, -0.6888917}, + {0.0001863, 0.0035499, 1.6573375}, + {-0.0000528, -0.0003098, 0.0288341}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{47.041050, 22.401098, 13.130477, 11.806433, + 6.780130, 4.415953, 4.077204, 2.200943, + 1.412360, 1.087214}, + std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2}, + std::vector>{ + {-0.0000613, 0.0000202}, + {-0.0031317, 0.0009789}, + {0.1112736, -0.0362469}, + {0.0425036, -0.0220688}, + {0.6339220, -0.0797423}, + {-0.1615644, 0.2302612}, + {0.4032696, -0.5119924}, + {0.0011903, 0.4891912}, + {-0.0000900, 0.5535620}, + {0.0000414, 0.1126417}}, + std::vector{3, 3}, std::vector{3, 3})}), + SlaterTypeAtom( + 19, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for K + * + * Etot=-599.164786322 Ekin=599.164786943 + */ + SlaterTypeAtomicShell( + 0, + std::vector{48.538420, 27.178567, 20.222095, 13.592814, + 7.647812, 6.078224, 6.077278, 3.343549, + 2.301557, 1.828604, 0.555573, 0.543093}, + std::vector{1, 3, 1, 3, 2, 2, 1, 1, 2, 1, 2, 1}, + std::vector>{ + {-0.0021779, 0.0018667, -0.0004251, 0.0001342}, + {0.0160836, -0.0102939, 0.0025019, -0.0007921}, + {0.8188097, -0.1600968, 0.0524504, -0.0103128}, + {-0.0820494, 0.0858637, -0.0473839, 0.0069127}, + {-0.2158247, 1.0427023, -0.0769891, 0.0276908}, + {-0.0516150, 0.4336528, -0.6445475, 0.0821168}, + {0.4738586, -0.6297128, 0.2904986, -0.1213107}, + {0.0002719, 0.0197017, -0.9094076, 0.7609340}, + {0.0022252, -0.0061072, 0.1553851, 0.5911440}, + {-0.0034121, 0.0119124, 1.7112623, -1.2959807}, + {-0.0000294, 0.0000855, 0.0002823, 1.4608731}, + {0.0000659, -0.0002013, 0.0009316, -0.5367940}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{45.863372, 23.956536, 13.445654, 9.280990, + 7.576272, 5.560868, 2.249040, 1.893851, + 1.290943, 0.543093}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, + std::vector>{{0.0000979, 0.0000354}, + {0.0031928, 0.0011040}, + {-0.0866450, -0.0153622}, + {0.0491453, 0.0620133}, + {-0.6660660, -0.1765320}, + {-0.3268554, -0.3537264}, + {0.0071913, -0.3401560}, + {-0.0110148, 1.3735350}, + {0.0005219, 0.1055549}, + {-0.0000095, 0.0010773}}, + std::vector{3, 3}, std::vector{3, 3})}), + SlaterTypeAtom( + 20, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ca + * + * Etot=-676.758185346 Ekin=676.758185367 + */ + SlaterTypeAtomicShell( + 0, + std::vector{55.025070, 29.333512, 21.316999, 14.563031, + 8.075590, 6.763191, 6.263443, 2.577548, + 1.816117, 1.500414, 0.648569, 0.625347}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, + std::vector>{ + {0.0014243, 0.0011968, -0.0003224, 0.0000534}, + {-0.0129567, -0.0080951, 0.0023876, -0.0004143}, + {-0.8089442, -0.1512063, 0.0513616, -0.0124182}, + {0.0880966, 0.0841105, -0.0422994, 0.0122024}, + {0.2394273, 1.1633902, -0.1555700, 0.0109921}, + {-0.4761799, -0.6311882, 0.1971616, -0.0234364}, + {0.0057173, 0.3048988, -0.7182685, 0.2343941}, + {-0.0121835, -0.0308593, 1.1275138, -0.1255387}, + {0.0270307, 0.0813505, 0.0596091, 0.7711321}, + {-0.0101743, -0.0336703, 0.1150448, -1.3923824}, + {-0.0001830, -0.0008710, 0.0023577, 0.9198284}, + {0.0004971, 0.0022405, -0.0063252, 0.3965575}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{47.329816, 25.506017, 14.174024, 10.249231, + 8.135533, 5.982999, 2.330080, 2.056882, + 1.208793, 0.625347}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, + std::vector>{{-0.0001120, 0.0000462}, + {-0.0030349, 0.0011800}, + {0.0875599, -0.0123491}, + {-0.0316728, 0.0651053}, + {0.6426078, -0.2032528}, + {0.3319706, -0.3647918}, + {-0.0052519, -0.3608637}, + {0.0078938, 1.4758199}, + {0.0001322, 0.0280494}, + {-0.0000458, 0.0009427}}, + std::vector{3, 3}, std::vector{3, 3})}), + SlaterTypeAtom( + 21, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Sc + * + * Etot=-759.735717426 Ekin=759.735717464 + */ + SlaterTypeAtomicShell( + 0, + std::vector{57.498657, 30.833372, 22.361741, 15.415630, + 8.610080, 7.168035, 6.645788, 2.786909, + 1.961794, 1.588713, 0.676641, 0.648242}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, + std::vector>{ + {0.0013535, 0.0011952, -0.0003663, 0.0000757}, + {-0.0120567, -0.0079309, 0.0026465, -0.0005611}, + {-0.8097734, -0.1476516, 0.0513897, -0.0124367}, + {0.0850621, 0.0757744, -0.0379520, 0.0104546}, + {0.2364389, 1.1816323, -0.1710157, 0.0175538}, + {-0.4739453, -0.6559424, 0.1997936, -0.0264782}, + {0.0098844, 0.3207819, -0.7562835, 0.2368120}, + {-0.0114407, -0.0216877, 1.0889723, -0.1453304}, + {0.0244354, 0.0583152, 0.1562578, 0.6523544}, + {-0.0087021, -0.0233924, 0.0876539, -1.2841630}, + {-0.0002086, -0.0008048, 0.0019419, 0.8249110}, + {0.0005320, 0.0019576, -0.0049723, 0.5079875}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{49.842595, 26.926323, 14.480714, 10.991611, + 8.492563, 6.351088, 2.504892, 2.207803, + 1.218695, 0.648242}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, + std::vector>{{-0.0001098, 0.0000463}, + {-0.0029004, 0.0011609}, + {0.1212841, -0.0132121}, + {0.0252489, 0.0647350}, + {0.5745498, -0.2299509}, + {0.3129971, -0.3568473}, + {-0.0040544, -0.4283568}, + {0.0065817, 1.5576307}, + {0.0000003, 0.0198377}, + {-0.0000130, 0.0006167}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{18.112701, 13.806782, 6.306244, 4.161485, + 2.673453, 1.714319, 1.087439, 0.648242}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0014099}, + {0.0065323}, + {0.0442052}, + {0.1963389}, + {0.3283685}, + {0.3818901}, + {0.2068560}, + {0.0039745}}, + std::vector{1}, std::vector{0})}), + SlaterTypeAtom( + 22, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ti + * + * Etot=-848.405996326 Ekin=848.405996466 + */ + SlaterTypeAtomicShell( + 0, + std::vector{60.289820, 32.299759, 23.400426, 16.255875, + 9.147991, 7.563319, 7.020328, 2.979739, + 2.113198, 1.621186, 0.695769, 0.664512}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, + std::vector>{ + {0.0012926, 0.0012040, -0.0004162, 0.0000950}, + {-0.0114605, -0.0079860, 0.0029768, -0.0006892}, + {-0.8115312, -0.1445460, 0.0512115, -0.0122019}, + {0.0816377, 0.0678589, -0.0333406, 0.0087036}, + {0.2319387, 1.1968416, -0.1871558, 0.0232607}, + {-0.4691019, -0.6774864, 0.1939240, -0.0266562}, + {0.0151634, 0.3399134, -0.7919167, 0.2360628}, + {-0.0092445, -0.0077091, 1.0154717, -0.1497692}, + {0.0178036, 0.0247033, 0.3017204, 0.4197396}, + {-0.0051991, -0.0091746, 0.0505037, -1.0646875}, + {-0.0001907, -0.0005404, 0.0015326, 0.7481798}, + {0.0004695, 0.0012567, -0.0038174, 0.5949651}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{51.299773, 28.672833, 15.156461, 11.712761, + 8.887041, 6.711089, 2.704253, 2.368233, + 1.251387, 0.664512}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, + std::vector>{{-0.0001234, 0.0000553}, + {-0.0027166, 0.0011428}, + {0.1326522, -0.0117801}, + {0.0474760, 0.0659143}, + {0.5621316, -0.2596441}, + {0.2922171, -0.3439841}, + {-0.0039271, -0.4611724}, + {0.0066401, 1.5999717}, + {-0.0000545, 0.0168819}, + {0.0000022, 0.0003730}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{19.104138, 14.658566, 6.716801, 4.401956, + 2.774678, 1.786630, 1.173680, 0.664512}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0015070}, + {0.0067172}, + {0.0517986}, + {0.2309356}, + {0.3736332}, + {0.3511324}, + {0.1432688}, + {0.0010332}}, + std::vector{2}, std::vector{0})}), + SlaterTypeAtom( + 23, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for V + * + * Etot=-942.884337023 Ekin=942.88433725 + */ + SlaterTypeAtomicShell( + 0, + std::vector{62.875206, 33.885936, 24.457516, 17.072833, + 9.664612, 7.931088, 7.398658, 3.165850, + 2.266794, 1.653671, 0.712906, 0.679086}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, + std::vector>{ + {0.0012909, 0.0011806, -0.0004552, 0.0001085}, + {-0.0109967, -0.0076674, 0.0031646, -0.0007610}, + {-0.8120094, -0.1411707, 0.0506617, -0.0118527}, + {0.0800390, 0.0634607, -0.0296552, 0.0073434}, + {0.2292945, 1.2164420, -0.2029999, 0.0277623}, + {-0.4691224, -0.7029589, 0.1897509, -0.0264696}, + {0.0218235, 0.3505894, -0.8210458, 0.2348937}, + {-0.0057876, -0.0016772, 0.9478692, -0.1477421}, + {0.0102509, 0.0115395, 0.4151478, 0.2745684}, + {-0.0024138, -0.0042834, 0.0348454, -0.9304527}, + {-0.0001130, -0.0003807, 0.0012974, 0.6846603}, + {0.0002730, 0.0008539, -0.0031509, 0.6630154}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{52.631581, 30.669617, 15.795601, 12.334590, + 9.301379, 7.202975, 2.875851, 2.512619, + 1.286363, 0.679086}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, + std::vector>{{-0.0001616, 0.0000688}, + {-0.0026656, 0.0011174}, + {0.1549919, -0.0154736}, + {0.0894393, 0.0580016}, + {0.4829740, -0.2474715}, + {0.3085893, -0.3520829}, + {-0.0058317, -0.4947799}, + {0.0094079, 1.6362242}, + {0.0000017, 0.0144381}, + {-0.0000114, 0.0002403}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{20.118919, 15.491232, 6.994400, 4.606157, + 2.904122, 1.867151, 1.237729, 0.679086}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0015727}, + {0.0069095}, + {0.0636709}, + {0.2528675}, + {0.3894624}, + {0.3290693}, + {0.1139047}, + {0.0004478}}, + std::vector{3}, std::vector{0})}), + SlaterTypeAtom( + 24, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Cr + * + * Etot=-1043.356375551 Ekin=1043.356375276 + */ + SlaterTypeAtomicShell( + 0, + std::vector{64.134378, 35.194142, 25.454647, 17.708856, + 10.162320, 8.462113, 7.730720, 3.367156, + 2.316006, 1.537736, 0.699029, 0.666408}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, + std::vector>{ + {0.0014070, 0.0013617, -0.0005803, 0.0001431}, + {-0.0110748, -0.0081648, 0.0036795, -0.0009114}, + {-0.8205511, -0.1421246, 0.0511424, -0.0111788}, + {0.0761683, 0.0599032, -0.0255986, 0.0052243}, + {0.2044973, 1.2251393, -0.2189007, 0.0345145}, + {-0.4296209, -0.6888312, 0.1536706, -0.0293029}, + {0.0176638, 0.3341940, -0.8498296, 0.2087831}, + {-0.0006641, 0.0090967, 0.7471068, -0.1862060}, + {0.0011192, -0.0087407, 0.6925615, 0.0821551}, + {-0.0003022, 0.0016728, 0.0040460, -0.6016914}, + {-0.0000369, 0.0002488, -0.0000902, 0.7365812}, + {0.0000828, -0.0001737, -0.0003102, 0.5513708}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{54.119911, 32.347673, 16.361604, 12.870877, + 9.705787, 7.719275, 3.078646, 2.646262, + 1.486704, 0.666408}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, + std::vector>{{0.0001884, 0.0000694}, + {0.0026512, 0.0010266}, + {-0.1813594, -0.0207855}, + {-0.1328680, 0.0473677}, + {-0.3895478, -0.2172009}, + {-0.3337827, -0.3681273}, + {0.0086859, -0.5436322}, + {-0.0135009, 1.6733666}, + {0.0000344, 0.0276998}, + {-0.0000003, 0.0002341}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{21.010126, 16.248352, 7.319431, 4.807319, + 3.023447, 1.852525, 1.147532, 0.666408}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0015166}, + {0.0064929}, + {0.0676131}, + {0.2519614}, + {0.3670945}, + {0.3299536}, + {0.1666695}, + {0.0029340}}, + std::vector{5}, std::vector{0})}), + SlaterTypeAtom( + 25, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Mn + * + * Etot=-1149.866250992 Ekin=1149.86625098 + */ + SlaterTypeAtomicShell( + 0, + std::vector{65.615997, 36.493146, 26.490049, 18.586295, + 10.770334, 8.946835, 8.222221, 3.543574, + 2.463906, 1.753364, 0.743164, 0.704089}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, + std::vector>{ + {0.0014463, 0.0014587, -0.0006400, 0.0001531}, + {-0.0107434, -0.0083000, 0.0038340, -0.0009212}, + {-0.8220966, -0.1380048, 0.0507934, -0.0114276}, + {0.0720820, 0.0503941, -0.0224750, 0.0051239}, + {0.1992914, 1.2042773, -0.2078934, 0.0291037}, + {-0.4216099, -0.7054832, 0.1832236, -0.0268992}, + {0.0184424, 0.3774786, -0.8549556, 0.2278690}, + {-0.0016396, 0.0124346, 0.8735202, -0.1521253}, + {0.0028177, -0.0140740, 0.5392017, 0.1876799}, + {-0.0007213, 0.0028051, 0.0071191, -0.8254018}, + {-0.0000471, 0.0000751, 0.0005806, 0.5930836}, + {0.0001067, -0.0002025, -0.0012804, 0.7464188}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{52.083296, 33.806616, 17.420626, 13.771396, + 10.071962, 7.859711, 3.390377, 2.922745, + 1.760084, 0.704089}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, + std::vector>{{0.0003267, 0.0001576}, + {0.0029985, 0.0013846}, + {-0.1595513, -0.0179796}, + {-0.1056915, 0.0479529}, + {-0.5160790, -0.2875608}, + {-0.2542325, -0.3226370}, + {0.0062024, -0.4273169}, + {-0.0105067, 1.5653185}, + {0.0001346, 0.0402565}, + {-0.0000051, 0.0005669}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{22.242214, 17.176523, 7.574462, 5.005562, + 3.189753, 2.065915, 1.380034, 0.704089}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0016172}, + {0.0070783}, + {0.0876536}, + {0.2828126}, + {0.3894977}, + {0.2966932}, + {0.0910173}, + {0.0002949}}, + std::vector{5}, std::vector{0})}), + SlaterTypeAtom( + 26, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Fe + * + * Etot=-1262.443664689 Ekin=1262.443664533 + */ + SlaterTypeAtomicShell( + 0, + std::vector{67.039851, 37.739652, 27.502599, 19.356262, + 11.285074, 9.367472, 8.606144, 3.732769, + 2.599956, 1.821430, 0.761362, 0.718583}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, + std::vector>{ + {0.0015184, 0.0015653, -0.0007443, 0.0001824}, + {-0.0106577, -0.0084246, 0.0041962, -0.0010310}, + {-0.8270191, -0.1366790, 0.0507275, -0.0113065}, + {0.0684367, 0.0465236, -0.0186454, 0.0039089}, + {0.1913138, 1.2166161, -0.2225578, 0.0331594}, + {-0.4067605, -0.7169434, 0.1830688, -0.0278507}, + {0.0184840, 0.3776062, -0.8655540, 0.2247979}, + {-0.0013668, 0.0112197, 0.8448811, -0.1544478}, + {0.0022126, -0.0118535, 0.5820667, 0.1586917}, + {-0.0004942, 0.0022054, 0.0072140, -0.7886902}, + {-0.0000288, 0.0000615, 0.0004931, 0.5508906}, + {0.0000656, -0.0001613, -0.0010485, 0.7825338}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{53.958628, 35.552297, 18.139253, 14.420001, + 10.398009, 8.220976, 3.526362, 3.043306, + 1.742634, 0.718583}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, + std::vector>{{0.0003539, 0.0001605}, + {0.0029461, 0.0013264}, + {-0.1710197, -0.0188217}, + {-0.1274017, 0.0451461}, + {-0.5025877, -0.3154501}, + {-0.2353695, -0.2957612}, + {0.0067758, -0.4783269}, + {-0.0113099, 1.6251079}, + {0.0000849, 0.0289213}, + {-0.0000036, 0.0004127}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{23.292198, 18.020857, 7.891984, 5.208309, + 3.309121, 2.122232, 1.404987, 0.718583}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0016054}, + {0.0069661}, + {0.0981612}, + {0.2946262}, + {0.3855914}, + {0.2865224}, + {0.0891893}, + {0.0003175}}, + std::vector{5}, std::vector{1})}), + SlaterTypeAtom( + 27, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Co + * + * Etot=-1381.414552237 Ekin=1381.414552303 + */ + SlaterTypeAtomicShell( + 0, + std::vector{67.880489, 38.904351, 28.510966, 20.112028, + 11.806173, 9.803070, 8.992577, 3.918210, + 2.729885, 1.879157, 0.777145, 0.731328}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, + std::vector>{ + {0.0016519, 0.0017335, -0.0008763, 0.0002176}, + {-0.0106873, -0.0086171, 0.0045437, -0.0011301}, + {-0.8324281, -0.1356177, 0.0506573, -0.0111567}, + {0.0646578, 0.0425608, -0.0149959, 0.0027678}, + {0.1823705, 1.2252448, -0.2355081, 0.0366503}, + {-0.3900133, -0.7256070, 0.1824936, -0.0286333}, + {0.0179088, 0.3791099, -0.8737051, 0.2205742}, + {-0.0012577, 0.0105801, 0.8165784, -0.1557938}, + {0.0019348, -0.0107103, 0.6226990, 0.1307983}, + {-0.0003799, 0.0019459, 0.0066042, -0.7520185}, + {-0.0000192, 0.0000728, 0.0004254, 0.5133699}, + {0.0000448, -0.0001761, -0.0008723, 0.8140936}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{55.920505, 37.045603, 18.633841, 14.903522, + 10.432654, 8.406347, 3.670304, 3.170172, + 1.761172, 0.731328}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, + std::vector>{{0.0003577, 0.0001529}, + {0.0028804, 0.0012416}, + {-0.2018877, -0.0243883}, + {-0.1726462, 0.0375714}, + {-0.4948883, -0.3921162}, + {-0.1701586, -0.2087478}, + {0.0067602, -0.5137528}, + {-0.0113278, 1.6628454}, + {0.0000588, 0.0237833}, + {-0.0000032, 0.0003303}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{24.172555, 18.786883, 8.199042, 5.406704, + 3.442626, 2.205849, 1.453653, 0.731328}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0016416}, + {0.0069451}, + {0.1090000}, + {0.3032906}, + {0.3786483}, + {0.2778314}, + {0.0886884}, + {0.0003702}}, + std::vector{5}, std::vector{2})}), + SlaterTypeAtom( + 28, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ni + * + * Etot=-1506.870907385 Ekin=1506.870907195 + */ + SlaterTypeAtomicShell( + 0, + std::vector{69.226787, 40.178379, 29.523561, 20.825217, + 12.335507, 10.337108, 9.378273, 4.099637, + 2.864936, 1.935115, 0.792121, 0.743304}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, + std::vector>{ + {0.0017658, 0.0018570, -0.0009759, 0.0002430}, + {-0.0107113, -0.0087143, 0.0047668, -0.0011894}, + {-0.8374316, -0.1342940, 0.0502696, -0.0109214}, + {0.0619061, 0.0393427, -0.0119704, 0.0018380}, + {0.1699209, 1.2262784, -0.2460914, 0.0394703}, + {-0.3687887, -0.7239600, 0.1796269, -0.0288664}, + {0.0143053, 0.3756137, -0.8799152, 0.2164175}, + {-0.0009768, 0.0103158, 0.7883898, -0.1552368}, + {0.0014735, -0.0100626, 0.6611584, 0.1041796}, + {-0.0002638, 0.0016998, 0.0077496, -0.7171979}, + {-0.0000136, 0.0000688, 0.0004304, 0.4802792}, + {0.0000313, -0.0001625, -0.0008707, 0.8403130}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{57.991635, 38.657440, 19.286668, 15.489265, + 10.586878, 8.440193, 3.827276, 3.303890, + 1.779584, 0.743304}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, + std::vector>{{0.0003620, 0.0001624}, + {0.0027976, 0.0012422}, + {-0.2159150, -0.0289838}, + {-0.1949848, 0.0291239}, + {-0.5233394, -0.4624462}, + {-0.1068114, -0.1291237}, + {0.0063656, -0.5416602}, + {-0.0108025, 1.6930962}, + {0.0000461, 0.0204043}, + {-0.0000041, 0.0002391}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{25.058793, 19.533825, 8.512016, 5.601915, + 3.574636, 2.291306, 1.503687, 0.743304}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0016742}, + {0.0069410}, + {0.1192748}, + {0.3109624}, + {0.3717722}, + {0.2701439}, + {0.0879630}, + {0.0004043}}, + std::vector{5}, std::vector{3})}), + SlaterTypeAtom( + 29, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Cu + * + * Etot=-1638.96374119 Ekin=1638.96374177 + */ + SlaterTypeAtomicShell( + 0, + std::vector{70.189946, 41.413051, 30.509673, 21.267318, + 12.847734, 11.192606, 9.712223, 4.300548, + 2.962479, 1.808143, 0.734806, 0.690642}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, + std::vector>{ + {0.0020207, 0.0021026, 0.0010930, 0.0002480}, + {-0.0112026, -0.0091215, -0.0049447, -0.0011285}, + {-0.8472089, -0.1358250, -0.0499657, -0.0090394}, + {0.0598742, 0.0385834, 0.0096176, 0.0000444}, + {0.1357926, 1.2088221, 0.2570659, 0.0411595}, + {-0.3188339, -0.6818951, -0.1516614, -0.0273862}, + {0.0046457, 0.3440914, 0.8899292, 0.1693738}, + {0.0001248, 0.0083590, -0.6585943, -0.1563653}, + {-0.0001392, -0.0064395, -0.8211081, 0.0024820}, + {0.0000234, 0.0010196, -0.0075510, -0.4028755}, + {0.0000022, 0.0000782, -0.0003114, 0.6643383}, + {-0.0000049, -0.0001733, 0.0001435, 0.5359542}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{60.062765, 40.162787, 19.924473, 16.048602, + 10.881331, 8.741628, 3.948760, 3.385906, + 1.798822, 0.690642}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, + std::vector>{{0.0003582, 0.0001546}, + {0.0027114, 0.0011697}, + {-0.2268487, -0.0311031}, + {-0.2115354, 0.0242955}, + {-0.5151920, -0.4931547}, + {-0.0877481, -0.0861930}, + {0.0077786, -0.6165142}, + {-0.0127477, 1.7582236}, + {0.0000192, 0.0224578}, + {-0.0000084, 0.0000878}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{26.287704, 20.461389, 8.922963, 5.814383, + 3.626597, 2.200138, 1.349920, 0.690642}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0015173}, + {0.0063705}, + {0.1178186}, + {0.3137382}, + {0.3693059}, + {0.2781690}, + {0.1120928}, + {0.0011723}}, + std::vector{5}, std::vector{5})}), + SlaterTypeAtom( + 30, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Zn + * + * Etot=-1777.848115134 Ekin=1777.848115984 + */ + SlaterTypeAtomicShell( + 0, + std::vector{72.171558, 42.777264, 31.527672, 22.081772, + 13.336452, 11.561129, 10.027114, 4.420748, + 3.230588, 2.015129, 0.818486, 0.764862}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, + std::vector>{ + {0.0019769, 0.0020741, -0.0011753, 0.0002886}, + {-0.0107609, -0.0088027, 0.0052002, -0.0012828}, + {-0.8494586, -0.1335176, 0.0488817, -0.0102453}, + {0.0580937, 0.0372026, -0.0048718, -0.0001946}, + {0.1366863, 1.2357655, -0.2951158, 0.0510630}, + {-0.3167347, -0.6992431, 0.1540240, -0.0240702}, + {0.0052139, 0.3358924, -0.8917698, 0.2096709}, + {-0.0001235, 0.0096691, 0.6694630, -0.1313166}, + {0.0002172, -0.0091453, 0.8268842, 0.0055122}, + {-0.0000261, 0.0009479, 0.0197176, -0.6356594}, + {-0.0000022, 0.0000458, 0.0009397, 0.4198696}, + {0.0000046, -0.0001038, -0.0019831, 0.8894478}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{62.133895, 41.854760, 20.683667, 16.687144, + 11.270401, 9.043064, 4.115574, 3.555618, + 1.819362, 0.764862}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, + std::vector>{{0.0003765, 0.0001517}, + {0.0026902, 0.0011128}, + {-0.2288154, -0.0313310}, + {-0.2182349, 0.0220066}, + {-0.5142568, -0.5172974}, + {-0.0801772, -0.0634072}, + {0.0072552, -0.5877818}, + {-0.0121590, 1.7359178}, + {0.0000238, 0.0153842}, + {-0.0000025, 0.0001286}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{26.840425, 21.076327, 9.261571, 6.082216, + 3.860363, 2.445106, 1.590058, 0.764862}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0016896}, + {0.0066854}, + {0.1293386}, + {0.3220073}, + {0.3716809}, + {0.2607110}, + {0.0802155}, + {0.0003242}}, + std::vector{5}, std::vector{5})}), + SlaterTypeAtom( + 31, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ga + * + * Etot=-1923.261007857 Ekin=1923.261007627 + */ + SlaterTypeAtomicShell( + 0, + std::vector{74.163075, 44.111552, 32.554208, 22.941369, + 14.638429, 11.507175, 10.651417, 6.419062, + 3.758419, 2.128908, 0.715996, 0.645754}, + std::vector{1, 3, 1, 3, 2, 2, 1, 1, 1, 1, 2, 1}, + std::vector>{ + {-0.0020125, 0.0021379, 0.0010632, 0.0002349}, + {0.0107044, -0.0090307, -0.0046042, -0.0010139}, + {0.8493642, -0.1184356, -0.0506485, -0.0130995}, + {-0.0517435, 0.0130268, 0.0129238, 0.0058638}, + {-0.1167559, 0.9606464, 0.0751663, -0.0157824}, + {-0.1089497, 0.8388726, 0.8689100, 0.2528832}, + {0.3844733, -0.9434169, -0.5220104, -0.0984525}, + {-0.0000545, 0.0481297, 1.4389889, 0.2874108}, + {-0.0001774, 0.0014032, -2.2717431, -0.2434421}, + {0.0000409, 0.0004214, -0.0160811, -0.9647349}, + {0.0000080, 0.0000702, -0.0003620, -0.7955805}, + {-0.0000131, -0.0001202, 0.0005797, 2.1805188}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{65.541676, 44.152054, 22.005072, 17.824611, + 12.176581, 10.192581, 6.855667, 4.730498, + 3.006855, 0.905335, 0.645754}, + std::vector{2, 3, 2, 3, 2, 3, 3, 3, 2, 2, 2}, + std::vector>{ + {-0.0003531, 0.0001678, -0.0000210}, + {-0.0024432, 0.0011738, -0.0001513}, + {0.1795597, -0.0174948, 0.0026151}, + {0.1551185, 0.0378616, -0.0060864}, + {0.6582416, -0.4796254, 0.0830719}, + {0.0485330, 0.0568351, -0.0006801}, + {0.0027297, 0.4257664, -0.0715253}, + {0.0008101, 0.4598884, -0.0179081}, + {0.0002605, 0.2161453, -0.2074242}, + {0.0000057, 0.0015260, 0.5634063}, + {-0.0000046, -0.0004680, 0.5081831}}, + std::vector{3, 3, 1}, std::vector{3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{28.295386, 22.128835, 9.633176, 6.261006, + 3.907149, 2.459171, 1.565609, 0.645754}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0016169}, + {0.0066219}, + {0.1418965}, + {0.3508943}, + {0.4053581}, + {0.2240315}, + {0.0213451}, + {-0.0000074}}, + std::vector{5}, std::vector{5})}), + SlaterTypeAtom( + 32, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ge + * + * Etot=-2075.359731251 Ekin=2075.359730662 + */ + SlaterTypeAtomicShell( + 0, + std::vector{76.555432, 45.858462, 33.610460, 23.935761, + 15.346717, 12.026209, 11.159105, 6.438987, + 4.028666, 2.450056, 0.836054, 0.758093}, + std::vector{1, 3, 1, 3, 2, 2, 1, 1, 1, 1, 2, 1}, + std::vector>{ + {-0.0018078, 0.0019448, 0.0009669, 0.0001918}, + {0.0095437, -0.0080920, -0.0041242, -0.0008175}, + {0.8454451, -0.1103075, -0.0487858, -0.0142534}, + {-0.0516573, 0.0081985, 0.0126617, 0.0082456}, + {-0.1204391, 0.9323112, 0.0633297, -0.0296369}, + {-0.1111409, 0.8888362, 0.8844335, 0.2942394}, + {0.3934758, -0.9655455, -0.5243957, -0.0975860}, + {0.0006752, 0.0470433, 1.6725097, 0.3053093}, + {-0.0004116, -0.0004295, -2.4962937, -0.1116297}, + {0.0001034, 0.0007647, -0.0241003, -1.2393662}, + {0.0000151, 0.0001016, -0.0001309, -0.7723292}, + {-0.0000258, -0.0001848, 0.0000402, 2.2389290}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{69.491987, 46.214210, 22.646499, 18.407375, + 12.503901, 10.373220, 7.108357, 5.035482, + 3.291863, 1.061577, 0.758093}, + std::vector{2, 3, 2, 3, 2, 3, 3, 3, 2, 2, 2}, + std::vector>{ + {-0.0002894, 0.0001467, -0.0000209}, + {-0.0021391, 0.0010724, -0.0001602}, + {0.1874945, -0.0207694, 0.0034417}, + {0.1674549, 0.0316648, -0.0067488}, + {0.6453349, -0.4855325, 0.1056609}, + {0.0412213, 0.0727783, 0.0000900}, + {0.0021424, 0.3973735, -0.0749832}, + {0.0009650, 0.4512341, 0.0073854}, + {0.0001725, 0.2423111, -0.3131488}, + {0.0000048, 0.0017566, 0.7111911}, + {-0.0000053, -0.0004771, 0.3907760}}, + std::vector{3, 3, 2}, std::vector{3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{28.893923, 22.744772, 9.975534, 6.535857, + 4.150742, 2.687443, 1.649905, 0.758093}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0017565}, + {0.0068668}, + {0.1520527}, + {0.3529406}, + {0.4126107}, + {0.1985465}, + {0.0121971}, + {-0.0000393}}, + std::vector{5}, std::vector{5})}), + SlaterTypeAtom( + 33, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for As + * + * Etot=-2234.238652211 Ekin=2234.238652211 + */ + SlaterTypeAtomicShell( + 0, + std::vector{54.206035, 39.953981, 33.575117, 22.687547, + 14.286912, 13.481918, 6.115775, 5.148299, + 3.641403, 1.809534, 1.278811, 0.859631}, + std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1}, + std::vector>{ + {-0.0097888, 0.0472799, 0.0196598, 0.0054786}, + {0.0198534, -0.0526307, -0.0221499, -0.0062164}, + {0.9797520, -0.3963765, -0.1569388, -0.0436365}, + {-0.0227791, 0.1035166, 0.0387603, 0.0098545}, + {0.0528492, 0.7947179, 0.4195814, 0.1211463}, + {-0.0175215, 0.1934033, 0.3662879, 0.1232891}, + {-0.0074662, -0.0413055, -0.1365817, 0.0138823}, + {0.0102517, 0.0681277, -1.0360940, -0.2530920}, + {-0.0001299, -0.0048316, -0.1315030, -0.5047831}, + {-0.0000951, 0.0005478, 0.0048884, 0.4859887}, + {0.0001410, -0.0005699, -0.0050606, 0.7161727}, + {-0.0001060, 0.0003827, 0.0031013, 0.0695486}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{50.718595, 41.198849, 24.082973, 19.047410, + 13.627410, 6.013469, 5.462364, 4.087596, + 1.841936, 1.059631, 0.859631}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0061590, 0.0037916, -0.0009478}, + {-0.0140545, 0.0084961, -0.0021377}, + {0.3456543, -0.1640727, 0.0382923}, + {0.4376157, -0.2006209, 0.0453519}, + {0.3082380, -0.2996379, 0.0772161}, + {0.0200905, 0.6449960, -0.1889786}, + {-0.0059676, 0.4353153, -0.0794897}, + {0.0015992, 0.1816630, -0.1723025}, + {-0.0002968, 0.0029471, 0.2164620}, + {0.0003860, -0.0016209, 0.6834376}, + {-0.0001796, 0.0005881, 0.1978196}}, + std::vector{3, 3, 3}, std::vector{3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{31.332509, 24.312793, 10.554143, 6.987846, + 4.485271, 2.935044, 1.733242, 0.859631}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0014237}, + {0.0062462}, + {0.1460825}, + {0.3475138}, + {0.4309220}, + {0.1851549}, + {0.0082224}, + {-0.0000252}}, + std::vector{5}, std::vector{5})}), + SlaterTypeAtom( + 34, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Se + * + * Etot=-2399.867609593 Ekin=2399.867609725 + */ + SlaterTypeAtomicShell( + 0, + std::vector{56.828412, 41.684096, 34.728365, 23.727323, + 14.086853, 14.072696, 6.512291, 5.392830, + 3.949425, 1.993854, 1.411000, 0.897613}, + std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1}, + std::vector>{ + {0.0116221, 0.0444538, -0.0185939, 0.0054869}, + {-0.0210440, -0.0512570, 0.0217226, -0.0064574}, + {-0.9787411, -0.3916991, 0.1564411, -0.0461073}, + {0.0252435, 0.1049385, -0.0392985, 0.0105428}, + {-0.0666383, 0.8671612, -0.4567798, 0.1407371}, + {0.0299996, 0.0972875, -0.3055537, 0.1126788}, + {0.0120725, -0.0629209, 0.2383658, -0.0101153}, + {-0.0170254, 0.1028540, 0.8959612, -0.1833988}, + {0.0009320, -0.0107288, 0.1561662, -0.6121357}, + {0.0000644, 0.0011542, -0.0044467, 0.5140505}, + {-0.0001040, -0.0009378, 0.0042356, 0.7311799}, + {0.0000687, 0.0005024, -0.0019600, 0.0642519}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{52.491766, 42.761369, 25.120026, 19.850208, + 14.194446, 6.300767, 5.743780, 4.284076, + 1.319656, 1.131217, 0.897613}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0064723, -0.0039597, -0.0010594}, + {-0.0144032, -0.0086921, -0.0023336}, + {0.3393958, 0.1630156, 0.0412546}, + {0.4351493, 0.2015918, 0.0496825}, + {0.3162317, 0.3039687, 0.0849833}, + {0.0221612, -0.6238082, -0.2107925}, + {-0.0069670, -0.4717771, -0.0982097}, + {0.0019448, -0.1636869, -0.2430954}, + {0.0006140, 0.0038219, -0.5070019}, + {-0.0006687, -0.0066164, 1.5097405}, + {-0.0000971, 0.0003477, 0.1154106}}, + std::vector{3, 3, 3}, std::vector{3, 3, 1}), + SlaterTypeAtomicShell( + 2, + std::vector{31.897983, 24.931347, 10.860020, 7.194093, + 4.709428, 3.150997, 1.826977, 0.897613}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0015379}, + {0.0064220}, + {0.1590899}, + {0.3528155}, + {0.4300900}, + {0.1600225}, + {0.0063665}, + {-0.0000598}}, + std::vector{5}, std::vector{5})}), + SlaterTypeAtom( + 35, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Br + * + * Etot=-2572.44133138 Ekin=2572.441331595 + */ + SlaterTypeAtomicShell( + 0, + std::vector{58.508039, 43.044755, 35.835678, 24.607114, + 14.767152, 14.754419, 6.850776, 5.703885, + 4.364524, 2.073131, 1.496008, 0.956123}, + std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1}, + std::vector>{ + {0.0132508, 0.0450195, -0.0189118, 0.0058177}, + {-0.0219336, -0.0507053, 0.0216413, -0.0067230}, + {-0.9789724, -0.3924497, 0.1581023, -0.0486811}, + {0.0253791, 0.1059948, -0.0388122, 0.0105546}, + {-0.0670808, 0.8246160, -0.4284223, 0.1395496}, + {0.0289285, 0.1376069, -0.3156266, 0.1221182}, + {0.0102296, -0.0663372, 0.3531964, -0.0316647}, + {-0.0146305, 0.1110553, 0.6962321, -0.0508543}, + {0.0008038, -0.0121144, 0.2248232, -0.7490550}, + {0.0000833, 0.0007303, -0.0022267, 0.6210919}, + {-0.0001113, -0.0006410, 0.0032532, 0.6569533}, + {0.0000698, 0.0003342, -0.0014231, 0.0420710}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{53.964914, 44.074427, 25.967586, 20.612559, + 14.804998, 7.130435, 6.280038, 4.641256, + 1.483284, 1.265163, 0.956123}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0063355, -0.0039510, -0.0011454}, + {-0.0138313, -0.0085171, -0.0024762}, + {0.3363151, 0.1634189, 0.0445753}, + {0.4266203, 0.1987104, 0.0526007}, + {0.3220530, 0.3063350, 0.0930826}, + {0.0256818, -0.4905817, -0.1864795}, + {-0.0057859, -0.5755623, -0.1379073}, + {0.0017227, -0.1975788, -0.2798173}, + {0.0005547, 0.0055771, -0.5058575}, + {-0.0006631, -0.0096331, 1.5077209}, + {-0.0000497, 0.0002427, 0.1395336}}, + std::vector{3, 3, 3}, std::vector{3, 3, 2}), + SlaterTypeAtomicShell( + 2, + std::vector{32.846999, 25.721481, 11.166998, 7.375640, + 4.935945, 3.345405, 1.916340, 0.956123}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0015744}, + {0.0065093}, + {0.1729358}, + {0.3589234}, + {0.4257609}, + {0.1382342}, + {0.0047765}, + {-0.0000021}}, + std::vector{5}, std::vector{5})}), + SlaterTypeAtom( + 36, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Kr + * + * Etot=-2752.054975504 Ekin=2752.054976552 + */ + SlaterTypeAtomicShell( + 0, + std::vector{60.777807, 44.499723, 36.979014, 25.529164, + 15.429937, 15.427470, 7.202997, 6.034988, + 4.750173, 2.188877, 1.592153, 1.023901}, + std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1}, + std::vector>{ + {0.0148759, 0.0439991, -0.0185648, 0.0059175}, + {-0.0234416, -0.0508013, 0.0218088, -0.0070282}, + {-0.9783877, -0.3906898, 0.1586820, -0.0507087}, + {0.0259097, 0.1062937, -0.0384550, 0.0106434}, + {-0.0689468, 0.7865245, -0.4023743, 0.1369390}, + {0.0291144, 0.1733641, -0.3230848, 0.1300108}, + {0.0095501, -0.0684596, 0.4573148, -0.0513369}, + {-0.0137021, 0.1177337, 0.4908703, 0.0963564}, + {0.0006363, -0.0134150, 0.3098497, -0.9038936}, + {0.0001085, 0.0005485, -0.0005023, 0.6794236}, + {-0.0001339, -0.0005428, 0.0025103, 0.6213645}, + {0.0000824, 0.0002903, -0.0010443, 0.0338756}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{55.423460, 45.348388, 26.746410, 21.299661, + 15.365217, 8.075067, 6.762676, 4.956675, + 1.641161, 1.395473, 1.023901}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0062132, -0.0039511, -0.0012127}, + {-0.0133944, -0.0084081, -0.0025837}, + {0.3355068, 0.1656088, 0.0478133}, + {0.4219443, 0.1992198, 0.0558041}, + {0.3213774, 0.3102247, 0.1007406}, + {0.0286895, -0.3970577, -0.1665597}, + {-0.0034907, -0.6549448, -0.1758964}, + {0.0012162, -0.2207516, -0.3108946}, + {0.0003760, 0.0056800, -0.5032745}, + {-0.0004632, -0.0090577, 1.5227627}, + {-0.0000170, 0.0004744, 0.1439485}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{33.868162, 26.569736, 11.514091, 7.536640, + 5.124374, 3.510570, 2.025551, 1.023901}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0015784}, + {0.0064515}, + {0.1841738}, + {0.3761312}, + {0.4160275}, + {0.1139990}, + {0.0039681}, + {0.0000090}}, + std::vector{5}, std::vector{5})}), + SlaterTypeAtom( + 37, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Rb + * + * Etot=-2938.357452181 Ekin=2938.357452286 + */ + SlaterTypeAtomicShell( + 0, + std::vector{61.238288, 45.419154, 37.904166, 26.159754, + 15.837093, 15.837028, 8.856530, 6.318787, + 5.309624, 2.093831, 1.544223, 1.011039, + 0.525141, 0.525102}, + std::vector{1, 3, 1, 4, 2, 3, 4, 4, 2, 2, 2, 2, 2, 3}, + std::vector>{ + {-0.0142902, 0.0475276, -0.0202379, 0.0068127, -0.0014356}, + {0.0216673, -0.0502724, 0.0217619, -0.0073618, 0.0015052}, + {0.9805321, -0.3976681, 0.1630787, -0.0550419, 0.0115905}, + {-0.0240895, 0.1068233, -0.0391489, 0.0118970, -0.0028838}, + {0.0647545, 0.8075864, -0.4356763, 0.1579985, -0.0332553}, + {-0.0266718, 0.1603309, -0.3381059, 0.1422714, -0.0294429}, + {-0.0043941, -0.0370828, 0.1086089, -0.0495287, 0.0140940}, + {-0.0024274, -0.0257528, -0.1943080, -0.1250338, 0.0345714}, + {0.0089300, 0.0887017, 1.3331631, -0.7458905, 0.1632246}, + {-0.0001051, 0.0000388, -0.0023556, 1.1888711, -0.2985853}, + {0.0001022, -0.0002100, 0.0039761, 0.1410895, 0.0036943}, + {-0.0000457, 0.0001280, -0.0016422, -0.0015651, -0.3644020}, + {0.0000215, -0.0000690, 0.0007290, 0.0001535, 1.2376598}, + {-0.0000103, 0.0000339, -0.0003476, 0.0003460, 0.0344657}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{58.153213, 47.226370, 27.305393, 21.943275, + 15.955742, 9.305393, 7.290585, 5.311460, + 1.664002, 1.475167, 0.525102}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0048819, -0.0033211, -0.0011752}, + {-0.0111043, -0.0074303, -0.0026368}, + {0.3350514, 0.1692676, 0.0549054}, + {0.4123617, 0.1983483, 0.0618273}, + {0.3165616, 0.3170480, 0.1180470}, + {0.0365816, -0.3207522, -0.1598011}, + {-0.0009949, -0.7038279, -0.2124898}, + {0.0006207, -0.2609028, -0.3598097}, + {0.0000967, 0.0049228, -0.5908893}, + {-0.0001351, -0.0076509, 1.7572623}, + {-0.0000017, -0.0000070, 0.0024732}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{35.762583, 27.863840, 11.927910, 7.697962, + 5.232765, 3.513352, 1.532313, 0.525102}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0014099}, + {0.0061088}, + {0.1911086}, + {0.4082720}, + {0.4103741}, + {0.0783208}, + {0.0005687}, + {-0.0000269}}, + std::vector{5}, std::vector{5})}), + SlaterTypeAtom( + 38, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Sr + * + * Etot=-3131.545684546 Ekin=3131.545683521 + */ + SlaterTypeAtomicShell( + 0, + std::vector{63.847506, 47.274210, 39.188703, 27.364721, + 16.734172, 16.730882, 9.349486, 6.986214, + 5.834851, 4.333246, 2.286303, 1.569080, + 0.645727, 0.597422}, + std::vector{1, 3, 1, 4, 2, 3, 4, 4, 2, 2, 2, 2, 2, 3}, + std::vector>{ + {-0.0177545, 0.0454456, -0.0193042, 0.0068169, -0.0017508}, + {0.0243267, -0.0485781, 0.0211161, -0.0075286, 0.0019640}, + {0.9789460, -0.3924185, 0.1618734, -0.0574662, 0.0148069}, + {-0.0267645, 0.1069584, -0.0368655, 0.0111915, -0.0025055}, + {0.0722193, 0.7269210, -0.3930822, 0.1494970, -0.0395888}, + {-0.0286976, 0.2349714, -0.3618884, 0.1587752, -0.0435787}, + {-0.0039470, -0.0369796, 0.2088815, -0.0741743, 0.0155664}, + {-0.0016704, -0.0236862, -0.0521231, -0.1367121, 0.0624252}, + {0.0084713, 0.0963446, 1.0964473, -0.5162326, 0.1793129}, + {-0.0006574, -0.0034411, 0.0018149, -0.3280181, 0.0246532}, + {0.0000630, 0.0000634, 0.0038400, 1.3829402, -0.2713697}, + {-0.0000224, -0.0000410, -0.0005635, 0.0537518, -0.4127011}, + {0.0000044, 0.0000070, 0.0001016, -0.0011331, 1.1372676}, + {-0.0000021, -0.0000033, -0.0000466, 0.0004443, 0.0845943}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{59.272426, 48.379341, 28.210855, 22.663072, + 16.507289, 9.969782, 7.589743, 5.520342, + 1.729602, 1.558351, 0.597422}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0052361, -0.0036550, -0.0013384}, + {-0.0114863, -0.0079301, -0.0028904}, + {0.3326967, 0.1721273, 0.0598089}, + {0.4104599, 0.2006975, 0.0680591}, + {0.3159546, 0.3265554, 0.1293009}, + {0.0409869, -0.3092982, -0.1659193}, + {-0.0002693, -0.7401578, -0.2553096}, + {0.0004197, -0.2459051, -0.3975636}, + {0.0000605, 0.0038000, -0.8360604}, + {-0.0000878, -0.0059260, 2.0197647}, + {-0.0000010, -0.0000245, 0.0023142}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{36.575295, 28.607388, 12.288934, 7.865863, + 5.425616, 3.736432, 1.567766, 0.597422}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0014453}, + {0.0060802}, + {0.1996775}, + {0.4315563}, + {0.3845347}, + {0.0670549}, + {0.0003473}, + {-0.0000335}}, + std::vector{5}, std::vector{5})}), + SlaterTypeAtom( + 39, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Y + * + * Etot=-3331.684167956 Ekin=3331.684164641 + */ + SlaterTypeAtomicShell( + 0, + std::vector{65.677600, 48.695568, 40.299003, 28.271256, + 17.344941, 17.267598, 9.716539, 7.333781, + 6.106382, 4.377257, 2.487865, 1.782123, + 0.696713, 0.626327}, + std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 3}, + std::vector>{ + {-0.0188791, 0.0453698, -0.0193666, 0.0070679, -0.0018682}, + {0.0248794, -0.0479545, 0.0209557, -0.0077182, 0.0020667}, + {0.9788154, -0.3922181, 0.1630000, -0.0598562, 0.0158731}, + {-0.0273292, 0.1072635, -0.0370227, 0.0116053, -0.0027249}, + {-0.0299991, 0.2467641, -0.3653089, 0.1661307, -0.0467830}, + {0.0747949, 0.7115893, -0.3870696, 0.1528031, -0.0416298}, + {-0.0037693, -0.0382805, 0.2406295, -0.0893118, 0.0201208}, + {-0.0016007, -0.0242245, -0.0298301, -0.1670977, 0.0726767}, + {0.0081482, 0.1010985, 1.0419102, -0.5332397, 0.1845392}, + {-0.0005983, -0.0041977, 0.0032733, -0.3651423, 0.0391904}, + {0.0000820, 0.0003139, 0.0041410, 1.4197921, -0.2630202}, + {-0.0000271, -0.0001298, -0.0005236, 0.0917744, -0.4392445}, + {0.0000033, 0.0000160, 0.0000687, -0.0004815, 1.1174216}, + {-0.0000015, -0.0000072, -0.0000299, 0.0002070, 0.0943850}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{59.900446, 49.386205, 29.527649, 23.603873, + 17.192929, 10.613393, 7.969468, 5.813073, + 1.867462, 1.678620, 0.626327}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0066340, -0.0044378, -0.0017263}, + {-0.0134569, -0.0089414, -0.0034703}, + {0.3241549, 0.1684998, 0.0619773}, + {0.4042563, 0.1977728, 0.0705726}, + {0.3246994, 0.3242036, 0.1366654}, + {0.0499760, -0.2691898, -0.1630263}, + {-0.0002788, -0.7553278, -0.2723236}, + {0.0004417, -0.2580804, -0.4426046}, + {0.0000805, 0.0032600, -0.9067918}, + {-0.0001196, -0.0053319, 2.1182057}, + {-0.0000015, 0.0000100, 0.0019785}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{40.810898, 31.088920, 13.030122, 11.548644, + 8.178911, 6.740759, 4.532441, 2.474758, + 1.534569, 0.951074, 0.626327}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3, 3, 3, 3}, + std::vector>{{0.0009670, -0.0002091}, + {0.0049518, -0.0010717}, + {0.1870176, -0.0473405}, + {0.0116097, -0.0193085}, + {0.5443438, -0.0930002}, + {0.2038900, -0.0980748}, + {0.1435513, 0.0071179}, + {0.0039834, 0.2950860}, + {-0.0008202, 0.4826028}, + {0.0003846, 0.3356767}, + {-0.0001036, 0.0166744}}, + std::vector{5, 1}, std::vector{5, 0})}), + SlaterTypeAtom( + 40, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Zr + * + * Etot=-3538.995062775 Ekin=3538.995058001 + */ + SlaterTypeAtomicShell( + 0, + std::vector{67.592359, 50.153491, 41.425649, 29.178763, + 17.919326, 17.912024, 9.994816, 7.642912, + 6.238086, 4.544157, 2.661086, 1.940158, + 0.730087, 0.643883}, + std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 3}, + std::vector>{ + {-0.0200934, 0.0451571, -0.0193800, 0.0072585, -0.0019166}, + {0.0255938, -0.0474142, 0.0208376, -0.0078637, 0.0021032}, + {0.9785096, -0.3916837, 0.1639511, -0.0618098, 0.0163762}, + {-0.0282160, 0.1080504, -0.0375782, 0.0122299, -0.0028827}, + {-0.0300996, 0.2710428, -0.3774636, 0.1755691, -0.0493803}, + {0.0766117, 0.6865250, -0.3754797, 0.1525955, -0.0415791}, + {-0.0038354, -0.0379529, 0.2634943, -0.1023089, 0.0231827}, + {-0.0016429, -0.0251887, -0.0546856, -0.1785952, 0.0778035}, + {0.0086180, 0.1054057, 1.0569892, -0.5801306, 0.2025866}, + {-0.0009570, -0.0079323, -0.0150192, -0.3511833, 0.0285603}, + {0.0001423, 0.0008655, 0.0058579, 1.4278307, -0.2589845}, + {-0.0000464, -0.0003133, -0.0008924, 0.1234594, -0.4372861}, + {0.0000045, 0.0000312, 0.0000901, -0.0002587, 1.0982977}, + {-0.0000020, -0.0000140, -0.0000387, 0.0001264, 0.1000195}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{60.343183, 50.196004, 30.901959, 24.531890, + 17.884138, 11.439539, 8.353774, 6.122179, + 2.017179, 1.812481, 0.643883}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0087377, -0.0057480, -0.0023582}, + {-0.0164355, -0.0107973, -0.0044263}, + {0.3174449, 0.1676956, 0.0650633}, + {0.3978674, 0.1957775, 0.0732587}, + {0.3281361, 0.3259147, 0.1459484}, + {0.0633748, -0.2362467, -0.1616033}, + {0.0003157, -0.7669762, -0.2856684}, + {0.0002935, -0.2724428, -0.4814032}, + {0.0000553, 0.0036571, -0.8960979}, + {-0.0000931, -0.0061078, 2.1353732}, + {-0.0000001, 0.0000090, 0.0019542}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{42.479679, 32.217117, 13.438794, 12.539994, + 8.374347, 6.870380, 4.690315, 2.537352, + 1.602841, 1.043033, 0.643884}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3, 3, 3, 3}, + std::vector>{{0.0009114, -0.0002287}, + {0.0048085, -0.0012234}, + {0.1898195, -0.0514088}, + {0.0069596, -0.0137274}, + {0.5779562, -0.1299196}, + {0.1954391, -0.1192217}, + {0.1162553, 0.0397585}, + {0.0030268, 0.3846543}, + {-0.0006565, 0.4816006}, + {0.0003234, 0.2414336}, + {-0.0000648, 0.0043192}}, + std::vector{5, 2}, std::vector{5, 0})}), + SlaterTypeAtom( + 41, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Nb + * + * Etot=-3753.597725705 Ekin=3753.597720324 + */ + SlaterTypeAtomicShell( + 0, + std::vector{69.224980, 51.473096, 42.500584, 30.023131, + 18.478494, 18.468216, 10.314928, 7.800341, + 6.414258, 4.657761, 2.765297, 1.901811, + 0.740290, 0.656651}, + std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 3}, + std::vector>{ + {-0.0207875, 0.0455627, -0.0196595, 0.0074814, -0.0019209}, + {0.0257242, -0.0470486, 0.0207850, -0.0079572, 0.0020618}, + {0.9788028, -0.3925830, 0.1654445, -0.0633958, 0.0163216}, + {-0.0282611, 0.1083254, -0.0379852, 0.0126932, -0.0030020}, + {-0.0300606, 0.2805837, -0.3826565, 0.1809874, -0.0489758}, + {0.0769261, 0.6753090, -0.3711814, 0.1544191, -0.0406997}, + {-0.0038361, -0.0410331, 0.2815037, -0.1235122, 0.0299072}, + {-0.0016970, -0.0268361, -0.0644218, -0.2264745, 0.0843253}, + {0.0084896, 0.1100242, 1.0496388, -0.6930958, 0.2138689}, + {-0.0008054, -0.0068085, -0.0176980, -0.1515771, 0.0093458}, + {0.0001100, 0.0006478, 0.0056489, 1.4016765, -0.3456983}, + {-0.0000300, -0.0002029, -0.0005838, 0.1174194, -0.3368801}, + {0.0000039, 0.0000222, 0.0000622, -0.0058731, 1.1020828}, + {-0.0000017, -0.0000126, -0.0000399, -0.0000076, + 0.0845055}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{61.188113, 51.173261, 31.939090, 25.360587, + 18.624521, 12.519467, 8.779237, 6.486416, + 2.181603, 1.942735, 0.656651}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0095873, -0.0064429, -0.0028775}, + {-0.0172981, -0.0116229, -0.0052050}, + {0.3115825, 0.1684661, 0.0697544}, + {0.3837879, 0.1909675, 0.0749692}, + {0.3185574, 0.3236150, 0.1577560}, + {0.0914658, -0.1993589, -0.1638871}, + {0.0011490, -0.7640055, -0.2818878}, + {0.0001244, -0.3019044, -0.5174511}, + {0.0000384, 0.0053615, -0.8453690}, + {-0.0000804, -0.0089047, 2.1048178}, + {0.0000002, -0.0000132, 0.0019857}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{43.214432, 33.016274, 14.004307, 13.637693, + 8.606973, 6.975387, 4.590202, 2.663261, + 1.622145, 1.012512, 0.656651}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3, 3, 3, 3}, + std::vector>{{0.0009259, -0.0002370}, + {0.0046595, -0.0012064}, + {0.1845676, -0.0480327}, + {0.0117910, -0.0108282}, + {0.6092961, -0.1478087}, + {0.2100029, -0.1227696}, + {0.0698855, 0.0663925}, + {0.0011129, 0.4007115}, + {0.0000262, 0.4558844}, + {0.0000696, 0.2598285}, + {-0.0000116, 0.0058349}}, + std::vector{5, 4}, std::vector{5, 0})}), + SlaterTypeAtom( + 42, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Mo + * + * Etot=-3975.549497368 Ekin=3975.54949911 + */ + SlaterTypeAtomicShell( + 0, + std::vector{70.970218, 52.859118, 43.594250, 30.932320, + 19.096160, 19.034201, 10.703418, 8.196596, + 6.754842, 5.299063, 2.917595, 2.061635, + 0.766969, 0.667426}, + std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 3}, + std::vector>{ + {-0.0215607, 0.0455870, -0.0197491, 0.0076467, -0.0019463}, + {0.0259515, -0.0464268, 0.0206067, -0.0080211, 0.0020747}, + {0.9787856, -0.3926623, 0.1665049, -0.0649656, 0.0166004}, + {-0.0285316, 0.1078837, -0.0378021, 0.0128633, -0.0028652}, + {-0.0308321, 0.2926818, -0.3864484, 0.1859491, -0.0506314}, + {0.0784890, 0.6598986, -0.3646561, 0.1546092, -0.0407134}, + {-0.0037055, -0.0427041, 0.3122055, -0.1343980, 0.0305835}, + {-0.0014479, -0.0252897, -0.0286266, -0.2460812, 0.0933510}, + {0.0085161, 0.1181144, 0.9712118, -0.6113319, 0.2025343}, + {-0.0011190, -0.0113283, -0.0014743, -0.2268674, 0.0205952}, + {0.0000728, 0.0005304, 0.0042619, 1.3814335, -0.3400054}, + {-0.0000201, -0.0001898, -0.0000973, 0.1491612, -0.3285032}, + {0.0000019, 0.0000139, 0.0000020, -0.0057063, 1.0755090}, + {-0.0000008, -0.0000101, -0.0000090, -0.0002989, + 0.0968801}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{67.532635, 55.500761, 33.311169, 26.716574, + 19.618106, 13.014445, 9.180252, 6.831291, + 2.310849, 2.054575, 0.667426}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0063586, -0.0042897, -0.0020197}, + {-0.0129245, -0.0087687, -0.0041490}, + {0.2871732, 0.1502529, 0.0639549}, + {0.3570015, 0.1695017, 0.0674084}, + {0.3400397, 0.3047416, 0.1527488}, + {0.1139194, -0.1282251, -0.1384363}, + {-0.0001065, -0.7567888, -0.2776544}, + {0.0005742, -0.3264058, -0.5533700}, + {0.0001843, 0.0069826, -0.8546911}, + {-0.0002866, -0.0114316, 2.1284585}, + {-0.0000029, -0.0000264, 0.0017645}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{44.896919, 34.167168, 16.927667, 14.083737, + 8.794719, 7.132066, 4.695625, 2.791184, + 1.721238, 1.089989, 0.667426}, + std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3}, + std::vector>{{0.0008596, -0.0002537}, + {0.0044399, -0.0013349}, + {0.0047783, 0.0051453}, + {0.1969213, -0.0649623}, + {0.6297033, -0.1740255}, + {0.1950172, -0.1314272}, + {0.0548687, 0.0936650}, + {0.0004897, 0.4339458}, + {0.0001432, 0.4488221}, + {-0.0000627, 0.2219144}, + {0.0000124, 0.0029497}}, + std::vector{5, 5}, std::vector{5, 0})}), + SlaterTypeAtom( + 43, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Tc + * + * Etot=-4204.788734656 Ekin=4204.788744213 + */ + SlaterTypeAtomicShell( + 0, + std::vector{74.164305, 54.792743, 44.805211, 32.289572, + 20.180572, 20.132338, 11.529383, 8.882526, + 7.851249, 5.980539, 3.063907, 2.193010, + 0.862897, 0.680109}, + std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 2}, + std::vector>{ + {-0.0219095, 0.0415437, -0.0179065, 0.0070424, -0.0017797}, + {0.0269516, -0.0445812, 0.0198090, -0.0079018, 0.0020377}, + {0.9754829, -0.3853652, 0.1639985, -0.0652693, 0.0166127}, + {-0.0300293, 0.1009901, -0.0329439, 0.0103547, -0.0020786}, + {-0.0320959, 0.3592739, -0.3972245, 0.1936762, -0.0534145}, + {0.0839449, 0.5749670, -0.3158886, 0.1347856, -0.0360144}, + {-0.0035569, -0.0582885, 0.3800262, -0.1391842, 0.0301671}, + {-0.0007969, -0.0219463, 0.1675627, -0.2709719, 0.1101126}, + {0.0074374, 0.1449735, 0.5712894, -0.1630909, 0.0945927}, + {-0.0004738, -0.0036422, 0.1294286, -0.6793490, 0.1191161}, + {0.0000254, 0.0000299, 0.0043304, 1.4442081, -0.3332448}, + {-0.0000069, -0.0000443, -0.0002813, 0.1216703, -0.3433390}, + {0.0000008, 0.0000065, 0.0000825, -0.0008762, 0.6036055}, + {-0.0000004, -0.0000038, -0.0000480, 0.0004937, 0.5643350}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{66.630255, 55.413772, 34.081682, 27.355959, + 20.428471, 14.321864, 9.543653, 7.107659, + 2.425902, 2.175861, 0.680109}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0074757, -0.0052891, -0.0027077}, + {-0.0140336, -0.0099752, -0.0051234}, + {0.2820514, 0.1530758, 0.0709520}, + {0.3351059, 0.1606575, 0.0689970}, + {0.2995358, 0.2919110, 0.1620222}, + {0.1766295, -0.0898887, -0.1394585}, + {0.0015497, -0.7672772, -0.2985973}, + {0.0001183, -0.3328028, -0.5791179}, + {0.0001046, 0.0066631, -0.8629667}, + {-0.0001818, -0.0111822, 2.1558945}, + {-0.0000009, -0.0000173, 0.0016813}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{47.460462, 35.858566, 19.502703, 14.581944, + 9.140374, 7.498466, 5.110192, 3.054737, + 1.987935, 1.308653, 0.680109}, + std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3}, + std::vector>{{0.0007022, -0.0002580}, + {0.0038386, -0.0014443}, + {0.0033116, 0.0030540}, + {0.1955376, -0.0681994}, + {0.6302851, -0.1990100}, + {0.1826545, -0.1444734}, + {0.0660937, 0.0882628}, + {0.0009246, 0.4470187}, + {0.0001187, 0.4725979}, + {-0.0000382, 0.1798436}, + {0.0000065, 0.0010160}}, + std::vector{5, 5}, std::vector{5, 0})}), + SlaterTypeAtom( + 44, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ru + * + * Etot=-4441.539484252 Ekin=4441.539473165 + */ + SlaterTypeAtomicShell( + 0, + std::vector{75.587991, 56.101603, 45.917485, 33.095826, + 20.646878, 20.626049, 11.711121, 9.098967, + 7.950497, 6.803507, 3.167893, 2.231223, + 0.817674, 0.666974}, + std::vector{1, 3, 1, 4, 2, 3, 4, 4, 2, 2, 2, 2, 2, 2}, + std::vector>{ + {0.0232844, 0.0427250, -0.0185471, 0.0073663, -0.0017416}, + {-0.0274222, -0.0443646, 0.0198170, -0.0079812, 0.0019308}, + {-0.9760985, -0.3870782, 0.1657759, -0.0665739, 0.0158502}, + {0.0306301, 0.1033482, -0.0349013, 0.0113269, -0.0021273}, + {-0.0848102, 0.5740429, -0.3173127, 0.1366179, -0.0342669}, + {0.0322299, 0.3630361, -0.4040189, 0.1986110, -0.0513852}, + {0.0037650, -0.0543563, 0.3882453, -0.1406479, 0.0288306}, + {0.0006079, -0.0189611, 0.0943775, -0.2616184, 0.1029374}, + {-0.0089046, 0.1460586, 0.4532919, 0.0937876, 0.0526167}, + {0.0017707, -0.0155637, 0.3080575, -0.9162615, 0.1498782}, + {-0.0000240, 0.0000402, 0.0054792, 1.3957461, -0.3527653}, + {0.0000059, -0.0000458, -0.0004548, 0.1378832, -0.2507132}, + {-0.0000006, 0.0000053, 0.0001380, -0.0006417, 0.5876874}, + {0.0000004, -0.0000074, -0.0000907, -0.0011817, 0.5402123}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{68.619796, 56.514248, 33.820701, 27.555949, + 21.389947, 15.693563, 9.931706, 7.447787, + 2.569516, 2.280173, 0.666974}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0050486, -0.0041061, -0.0024685}, + {-0.0102848, -0.0083052, -0.0049999}, + {0.2701542, 0.1518429, 0.0792914}, + {0.2931985, 0.1382257, 0.0646754}, + {0.2132710, 0.2520952, 0.1652811}, + {0.2983828, -0.0182836, -0.1378165}, + {0.0029538, -0.7586737, -0.2946319}, + {-0.0002784, -0.3539394, -0.6032269}, + {0.0000480, 0.0088514, -0.8681875}, + {-0.0001129, -0.0145826, 2.1712717}, + {-0.0000001, -0.0000295, 0.0015824}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{48.181841, 36.523583, 17.717806, 16.634643, + 9.655157, 7.941762, 5.347505, 3.199141, + 1.968988, 1.217727, 0.666974}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3, 3, 3, 3}, + std::vector>{{0.0007669, -0.0002571}, + {0.0041056, -0.0014038}, + {0.1072652, -0.0318848}, + {0.0733546, -0.0289637}, + {0.6346140, -0.1961167}, + {0.1971960, -0.1545370}, + {0.0680989, 0.1002518}, + {0.0010400, 0.4581675}, + {0.0004065, 0.4503422}, + {0.0000600, 0.2095372}, + {0.0000119, 0.0029183}}, + std::vector{5, 5}, std::vector{5, 2})}), + SlaterTypeAtom( + 45, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Rh + * + * Etot=-4685.881699827 Ekin=4685.881694241 + */ + SlaterTypeAtomicShell( + 0, + std::vector{77.024171, 57.422340, 46.951633, 33.967751, + 21.231867, 21.219242, 12.051536, 9.357721, + 8.131190, 6.958132, 3.298265, 2.284775, + 0.825117, 0.665761}, + std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 2}, + std::vector>{ + {-0.0234303, 0.0431745, -0.0188112, 0.0075587, -0.0017153}, + {0.0267584, -0.0434916, 0.0195000, -0.0079073, 0.0018354}, + {0.9766496, -0.3882523, 0.1671637, -0.0679417, 0.0155290}, + {-0.0304873, 0.1027462, -0.0348174, 0.0117894, -0.0021563}, + {-0.0319308, 0.3696220, -0.4058314, 0.2013116, -0.0499831}, + {0.0847538, 0.5639108, -0.3120984, 0.1372687, -0.0331423}, + {-0.0034107, -0.0594986, 0.4104920, -0.1665171, 0.0342975}, + {-0.0008051, -0.0194587, 0.0915771, -0.3036682, 0.1120336}, + {0.0078500, 0.1621138, 0.4608221, -0.0619054, 0.0985604}, + {-0.0010981, -0.0230732, 0.2776354, -0.7187318, 0.0833338}, + {0.0000027, 0.0002728, 0.0051626, 1.4100085, -0.3540430}, + {0.0000026, -0.0001313, -0.0002238, 0.1346605, -0.2201497}, + {-0.0000015, 0.0000284, 0.0000835, -0.0014940, 0.5636576}, + {0.0000010, -0.0000215, -0.0000516, 0.0002571, 0.5515493}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{70.788924, 58.080359, 34.589353, 28.182221, + 22.750752, 16.701338, 10.300968, 7.763781, + 2.693156, 2.388176, 0.665761}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0045047, -0.0037801, -0.0025272}, + {-0.0094416, -0.0078492, -0.0052435}, + {0.2444900, 0.1342656, 0.0764002}, + {0.2515044, 0.1026535, 0.0481172}, + {0.1487164, 0.1998676, 0.1495745}, + {0.4188709, 0.0917079, -0.0959767}, + {0.0037532, -0.7534710, -0.2973272}, + {-0.0005301, -0.3688023, -0.6254309}, + {0.0000232, 0.0102028, -0.8709591}, + {-0.0000853, -0.0167588, 2.1847584}, + {0.0000003, -0.0000343, 0.0015338}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{48.021841, 36.790557, 19.119353, 17.773712, + 10.020134, 8.170279, 5.403773, 3.223903, + 1.964992, 1.227727, 0.665761}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3, 3, 3, 3}, + std::vector>{{0.0009286, -0.0003408}, + {0.0046539, -0.0017507}, + {0.0855810, -0.0256817}, + {0.0822445, -0.0321380}, + {0.6544581, -0.2153404}, + {0.2038421, -0.1730314}, + {0.0524595, 0.1507610}, + {0.0010945, 0.4976056}, + {0.0004051, 0.4298886}, + {0.0001290, 0.1650297}, + {0.0000004, 0.0007133}}, + std::vector{5, 5}, std::vector{5, 3})}), + SlaterTypeAtom( + 46, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Pd + * + * Etot=-4937.921019011 Ekin=4937.921019835 + */ + SlaterTypeAtomicShell( + 0, + std::vector{95.004581, 65.455382, 48.666335, 36.523802, + 35.930115, 32.224650, 19.506212, 16.996951, + 12.296306, 7.791419, 3.447402, 2.734925, + 0.998788, 0.819759}, + std::vector{1, 3, 1, 2, 3, 4, 2, 4, 4, 2, 2, 3, 2, 1}, + std::vector>{ + {-0.0065116, -0.0074969, 0.0037378, 0.0012466}, + {0.0128186, 0.0134169, -0.0068092, -0.0021674}, + {0.9262564, 0.3124149, -0.1361160, -0.0551328}, + {0.1171537, 0.2167267, -0.1884784, -0.1745136}, + {-0.0385269, -0.0557486, -0.0723338, -0.1256310}, + {0.0085097, -0.0362660, -0.0650638, -0.1202308}, + {-0.0057155, -1.0991398, 1.0491518, 1.0316248}, + {0.0005375, -0.0248751, 0.0402924, 0.3689975}, + {-0.0006088, 0.0013077, -0.3485029, 0.2636284}, + {0.0006199, -0.0022260, -0.9579142, -2.0542967}, + {-0.0000306, 0.0003207, -0.0061267, 1.4490671}, + {0.0000568, -0.0002444, 0.0007871, 0.1039562}, + {0.0000839, -0.0003416, 0.0010208, -0.0119308}, + {-0.0001308, 0.0005348, -0.0016359, 0.0201819}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{72.015150, 59.578992, 36.479116, 30.006145, + 24.034672, 17.033197, 10.715216, 8.150158, + 2.806387, 2.467078, 0.819759}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0054593, -0.0041170, -0.0029942}, + {-0.0106678, -0.0080445, -0.0058879}, + {0.2334683, 0.1174424, 0.0682619}, + {0.2187363, 0.0776364, 0.0311137}, + {0.2042107, 0.1862776, 0.1419942}, + {0.4113571, 0.1565152, -0.0594948}, + {0.0029849, -0.7262872, -0.2709552}, + {-0.0002034, -0.4038500, -0.6594669}, + {0.0001552, 0.0142393, -0.9139537}, + {-0.0002740, -0.0224917, 2.2272338}, + {-0.0000024, -0.0000745, 0.0024681}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{48.681034, 37.530522, 20.726814, 16.600467, + 10.405856, 7.629025, 5.600123, 3.476758, + 2.106938, 1.250135, 0.819759}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0009741, -0.0003947}, + {0.0046706, -0.0019555}, + {-0.0137973, 0.0125953}, + {0.1879478, -0.0744232}, + {0.5063660, -0.1043247}, + {0.3362414, -0.2573355}, + {0.0408972, 0.1347941}, + {0.0011194, 0.4653239}, + {0.0000858, 0.4237954}, + {-0.0000127, 0.2203384}, + {0.0000048, 0.0191275}}, + std::vector{5, 5}, std::vector{5, 5})}), + SlaterTypeAtom( + 47, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ag + * + * Etot=-5197.698467674 Ekin=5197.698468984 + */ + SlaterTypeAtomicShell( + 0, + std::vector{81.922545, 60.961344, 49.339744, 36.344474, + 22.846089, 22.824480, 13.009377, 9.794366, + 8.903696, 4.446178, 3.589317, 2.519920, + 0.826013, 0.663294}, + std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 2}, + std::vector>{ + {-0.0249463, 0.0397871, -0.0173562, 0.0070924, -0.0014801}, + {0.0279319, -0.0405433, 0.0182861, -0.0075458, 0.0015959}, + {0.9727086, -0.3810597, 0.1654469, -0.0685857, 0.0143847}, + {-0.0337753, 0.0969467, -0.0318908, 0.0107924, -0.0019778}, + {-0.0362467, 0.4275905, -0.4139058, 0.2086400, -0.0461251}, + {0.0960288, 0.4841259, -0.2675541, 0.1246272, -0.0271509}, + {-0.0042042, -0.0824896, 0.4962657, -0.2527818, 0.0525889}, + {-0.0009434, -0.0269850, 0.2221040, -0.5035254, 0.1374074}, + {0.0082152, 0.1886970, 0.4960442, -0.5095789, 0.1320003}, + {-0.0001941, -0.0005026, 0.0282383, -0.1083021, -0.0494609}, + {0.0001426, 0.0004284, -0.0086790, 1.4622619, -0.2588647}, + {-0.0000249, -0.0001368, 0.0017522, 0.1661500, -0.2187850}, + {0.0000029, 0.0000216, -0.0001031, -0.0002104, 0.5413805}, + {-0.0000019, -0.0000145, 0.0000631, 0.0004717, 0.5502496}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{58.031368, 51.182468, 33.533569, 23.909244, + 19.551930, 10.860119, 8.237653, 3.358709, + 2.956246, 1.903964, 0.663294}, + std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 2}, + std::vector>{ + {-0.0119946, 0.0277335, -0.0192415}, + {-0.0145273, 0.0321879, -0.0221456}, + {-0.0910690, 0.1548314, -0.1056304}, + {0.9163004, -0.6168692, 0.3096237}, + {0.2254388, -0.0961471, -0.0107746}, + {0.0061803, 0.7911584, -0.3417783}, + {-0.0019624, 0.3369847, -0.6569599}, + {-0.0007372, -0.0138382, -0.3915365}, + {0.0008735, 0.0238263, 1.7235547}, + {0.0000515, 0.0000646, 0.0795092}, + {-0.0000051, -0.0000051, 0.0004692}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{53.296212, 40.214567, 21.872645, 17.024065, + 10.708021, 7.859216, 5.770205, 3.610289, + 2.243262, 1.397570, 0.663294}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0006646, -0.0002936}, + {0.0037211, -0.0016839}, + {-0.0072310, 0.0092799}, + {0.1799224, -0.0743431}, + {0.5205360, -0.1179494}, + {0.3265622, -0.2809146}, + {0.0373867, 0.1653040}, + {0.0007434, 0.4851980}, + {0.0001743, 0.4317110}, + {-0.0000474, 0.1737644}, + {0.0000083, 0.0013751}}, + std::vector{5, 5}, std::vector{5, 5})}), + SlaterTypeAtom( + 48, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Cd + * + * Etot=-5465.133137188 Ekin=5465.133128301 + */ + SlaterTypeAtomicShell( + 0, + std::vector{83.516231, 62.584694, 50.503156, 37.421392, + 23.543997, 23.541419, 13.502173, 10.284092, + 9.381965, 5.195588, 3.843181, 2.816065, + 0.968171, 0.727812}, + std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 2}, + std::vector>{ + {-0.0262527, 0.0399346, -0.0174771, 0.0072349, -0.0017034}, + {0.0278638, -0.0388316, 0.0175762, -0.0073673, 0.0017715}, + {0.9722572, -0.3803997, 0.1659283, -0.0697793, 0.0165520}, + {-0.0354335, 0.0964796, -0.0321859, 0.0108675, -0.0020934}, + {-0.0376474, 0.4438033, -0.4146711, 0.2127212, -0.0541342}, + {0.1006402, 0.4577397, -0.2531795, 0.1200659, -0.0300342}, + {-0.0040385, -0.0861852, 0.5088309, -0.2482762, 0.0562245}, + {-0.0009005, -0.0250434, 0.2604848, -0.5139857, 0.1660909}, + {0.0081164, 0.2000684, 0.4224946, -0.4422349, 0.1423706}, + {-0.0000454, -0.0022550, 0.0412859, -0.2974854, -0.0242428}, + {0.0000091, 0.0013520, -0.0070211, 1.5038237, -0.2301713}, + {0.0000032, -0.0004150, 0.0024176, 0.2473646, -0.3672162}, + {-0.0000011, 0.0000415, -0.0001127, -0.0001749, 0.6462728}, + {0.0000007, -0.0000243, 0.0000644, 0.0001399, 0.4865533}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{60.437885, 53.012348, 34.580438, 24.629908, + 19.895718, 11.175126, 8.476139, 4.269777, + 3.164214, 2.145405, 0.727812}, + std::vector{2, 3, 3, 2, 3, 3, 3, 2, 2, 2, 2}, + std::vector>{ + {-0.0173275, 0.0271937, -0.0177497}, + {-0.0215550, 0.0329742, -0.0213434}, + {-0.1185046, 0.1545282, -0.0998002}, + {0.9550080, -0.6144704, 0.3005211}, + {0.2245251, -0.1078982, -0.0034551}, + {0.0034041, 0.8022408, -0.3615306}, + {-0.0000009, 0.3321057, -0.6836458}, + {-0.0006380, 0.0110873, 0.2962730}, + {0.0003332, -0.0000626, 1.0626495}, + {-0.0001008, 0.0002263, 0.1176349}, + {0.0000051, -0.0000021, 0.0008824}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{51.167417, 39.515824, 20.925917, 17.638488, + 10.839796, 7.941688, 6.801382, 3.849955, + 2.417483, 1.559278, 0.727812}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0009064, -0.0003999}, + {0.0043120, -0.0019498}, + {-0.0232941, 0.0209998}, + {0.1977432, -0.0922260}, + {0.5717083, -0.1242668}, + {0.2456392, -0.4311272}, + {0.0604243, 0.2825314}, + {0.0036183, 0.5211361}, + {-0.0005902, 0.4469071}, + {0.0001645, 0.1356698}, + {-0.0000215, 0.0003908}}, + std::vector{5, 5}, std::vector{5, 5})}), + SlaterTypeAtom( + 49, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for In + * + * Etot=-5740.169150772 Ekin=5740.169150632 + */ + SlaterTypeAtomicShell( + 0, + std::vector{78.931670, 59.837425, 50.067547, 35.479347, + 23.025101, 23.015102, 17.915983, 13.827518, + 10.265558, 3.763681, 2.140831, 1.711542, + 0.959206, 0.628144}, + std::vector{1, 3, 1, 4, 3, 2, 2, 4, 4, 2, 2, 2, 2, 2}, + std::vector>{ + {-0.0142157, 0.0546513, -0.0233526, 0.0092950, -0.0025125}, + {0.0175006, -0.0480712, 0.0211407, -0.0085762, 0.0022335}, + {0.9859097, -0.4174548, 0.1816464, -0.0764116, 0.0206063}, + {-0.0178604, 0.1080631, -0.0285980, 0.0043357, -0.0019926}, + {-0.0139916, 0.1899635, -0.5747991, 0.4100931, -0.1127555}, + {0.0471222, 0.5140674, -0.7205153, 0.5401772, -0.1542355}, + {0.0004136, 0.3007600, 0.8087809, -0.8291304, 0.2421598}, + {0.0002230, 0.0030729, 0.7432703, -0.5467518, 0.1661975}, + {-0.0001413, -0.0004854, 0.3022462, -0.6065028, 0.1970415}, + {0.0000827, -0.0001266, 0.0107650, 1.5446567, -0.4929401}, + {-0.0001140, -0.0000454, -0.0045254, 0.0499097, -0.6818490}, + {0.0000897, 0.0000453, 0.0030485, -0.0151329, 0.6092617}, + {-0.0000197, -0.0000123, -0.0005282, 0.0011629, 0.9732952}, + {0.0000058, 0.0000039, 0.0001411, -0.0002013, 0.0233062}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{60.501482, 53.257212, 34.960599, 24.975942, + 20.116604, 11.258653, 9.424572, 4.754638, + 3.625842, 2.688752, 2.453862, 0.824472, + 0.628144}, + std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 3, 2, 2, 2}, + std::vector>{ + {0.0173853, -0.0306241, -0.0202965, 0.0044821}, + {0.0210311, -0.0359791, -0.0236607, 0.0052172}, + {0.1171843, -0.1678469, -0.1100237, 0.0242693}, + {-0.9663332, 0.6518362, 0.3308470, -0.0691407}, + {-0.2129668, 0.1035377, 0.0000548, 0.0035886}, + {0.0028118, -0.8037595, -0.2157447, 0.0363128}, + {-0.0098008, -0.1741340, -0.6283409, 0.1606011}, + {-0.0171060, 0.3782962, 0.4313917, -0.0621297}, + {0.0347689, -0.8592254, 0.0293450, -0.1555203}, + {0.0112176, -0.3153626, -0.5834057, -0.0742979}, + {-0.0230396, 0.6354652, 1.3763632, -0.1743228}, + {0.0000491, -0.0002946, 0.0010460, 0.5626616}, + {-0.0000274, 0.0001312, -0.0001678, 0.5436137}}, + std::vector{3, 3, 3, 1}, std::vector{3, 3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{55.317221, 41.994493, 21.613292, 19.210472, + 11.680393, 8.644928, 6.351845, 3.983040, + 2.589850, 1.716691, 0.628144}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0007438, -0.0003637}, + {0.0040391, -0.0020226}, + {-0.0598389, 0.0428431}, + {0.2042584, -0.1058276}, + {0.5030443, -0.1202876}, + {0.3587071, -0.3285544}, + {0.0474870, 0.1665113}, + {0.0001790, 0.5253817}, + {0.0003136, 0.4479958}, + {-0.0000944, 0.1029379}, + {0.0000070, 0.0003100}}, + std::vector{5, 5}, std::vector{5, 5})}), + SlaterTypeAtom( + 50, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Sn + * + * Etot=-6022.931689355 Ekin=6022.931688354 + */ + SlaterTypeAtomicShell( + 0, + std::vector{80.455846, 61.077522, 51.100199, 36.186771, + 23.454426, 23.445269, 18.620156, 14.151788, + 10.492947, 3.907598, 2.390486, 1.849969, + 1.078565, 0.728067}, + std::vector{1, 3, 1, 4, 3, 2, 2, 4, 4, 2, 2, 2, 2, 2}, + std::vector>{ + {-0.0144977, 0.0553118, -0.0237180, 0.0095810, -0.0028319}, + {0.0174734, -0.0481743, 0.0212480, -0.0087058, 0.0024527}, + {0.9862892, -0.4189688, 0.1830855, -0.0780882, 0.0228900}, + {-0.0179256, 0.1106680, -0.0298278, 0.0053864, -0.0029306}, + {-0.0137471, 0.1716616, -0.6055901, 0.4433990, -0.1291051}, + {0.0471833, 0.4931897, -0.8110250, 0.6352886, -0.1933617}, + {0.0000230, 0.3362926, 0.9229662, -0.9542441, 0.2946869}, + {0.0002655, 0.0034871, 0.7575007, -0.5789994, 0.1922979}, + {-0.0001719, -0.0006488, 0.2915521, -0.6151320, 0.2150205}, + {0.0001192, -0.0000670, 0.0106519, 1.5908849, -0.5092645}, + {-0.0001507, -0.0001212, -0.0038822, 0.0157757, -0.7607948}, + {0.0001101, 0.0001008, 0.0022045, 0.0041426, 0.6259933}, + {-0.0000283, -0.0000276, -0.0004316, -0.0008121, 0.9907551}, + {0.0000083, 0.0000085, 0.0001092, 0.0002816, 0.0244081}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{61.677788, 54.522439, 35.964661, 25.612520, + 20.778057, 11.733191, 9.474605, 4.444605, + 3.619249, 2.253177, 2.247672, 0.955341, + 0.728067}, + std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2}, + std::vector>{ + {0.0161149, 0.0277049, -0.0192541, 0.0051882}, + {0.0188180, 0.0314146, -0.0216506, 0.0058165}, + {0.1066856, 0.1484704, -0.1019300, 0.0274402}, + {-0.9448192, -0.6168577, 0.3168417, -0.0789461}, + {-0.2201772, -0.1127965, -0.0001023, 0.0056554}, + {-0.0014636, 0.7761142, -0.2749161, 0.0595664}, + {-0.0026237, 0.2995494, -0.7029132, 0.2133200}, + {-0.0051379, -0.1569917, 0.1829855, 0.0530090}, + {0.0069814, 0.2401865, 1.0783529, -0.3399077}, + {-0.0003514, -0.0343728, 0.1739445, -0.3851452}, + {-0.0000026, 0.0118788, -0.0369183, 0.0776064}, + {0.0000494, -0.0006735, 0.0027850, 0.7346774}, + {-0.0000249, 0.0002595, -0.0007700, 0.4209948}}, + std::vector{3, 3, 3, 2}, std::vector{3, 3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{55.746534, 42.546716, 22.054380, 19.421508, + 11.855840, 9.048137, 7.315308, 4.324680, + 2.880503, 1.913171, 0.728067}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0007571, -0.0003966}, + {0.0039293, -0.0021240}, + {-0.0494597, 0.0412734}, + {0.1996605, -0.1112105}, + {0.5218006, -0.1074823}, + {0.2844154, -0.3901734}, + {0.0938120, 0.1673586}, + {0.0024575, 0.5215272}, + {-0.0001862, 0.4827935}, + {0.0000049, 0.1040839}, + {-0.0000019, 0.0004031}}, + std::vector{5, 5}, std::vector{5, 5})}), + SlaterTypeAtom( + 51, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Sb + * + * Etot=-6313.48531364 Ekin=6313.485313897 + */ + SlaterTypeAtomicShell( + 0, + std::vector{81.669053, 62.093595, 52.030871, 36.759376, + 23.815342, 23.814678, 19.636087, 14.494462, + 10.724371, 4.044819, 2.384963, 2.360123, + 1.204949, 0.818182}, + std::vector{1, 3, 1, 4, 3, 2, 2, 4, 4, 2, 3, 2, 2, 2}, + std::vector>{ + {-0.0134638, -0.0566828, 0.0243091, 0.0098924, -0.0031373}, + {0.0165381, 0.0487504, -0.0214849, -0.0088482, 0.0026430}, + {0.9868225, 0.4224765, -0.1852130, -0.0799153, 0.0249416}, + {-0.0172073, -0.1137046, 0.0304473, 0.0054239, -0.0037421}, + {-0.0124990, -0.1251989, 0.6819661, 0.5277022, -0.1585936}, + {0.0454536, -0.4273076, 1.0660930, 0.8994842, -0.2834488}, + {-0.0010285, -0.4438770, -1.2403659, -1.2924573, 0.4094224}, + {0.0003053, -0.0042354, -0.7713220, -0.6111574, 0.2166477}, + {-0.0002028, 0.0009317, -0.2837013, -0.6259397, 0.2298345}, + {0.0001734, -0.0001021, -0.0100942, 1.6523122, -0.5054422}, + {0.0001234, -0.0001953, -0.0014736, 0.0205380, 0.4902574}, + {-0.0001884, 0.0002811, 0.0031291, -0.0288217, -0.7170314}, + {-0.0000311, 0.0000509, 0.0001909, -0.0021243, 1.0659010}, + {0.0000093, -0.0000157, -0.0000390, 0.0006083, 0.0307137}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{62.951697, 55.728392, 36.852535, 26.182019, + 21.277839, 12.070084, 10.015351, 4.633217, + 3.778525, 2.345676, 2.323959, 1.067563, + 0.818182}, + std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2}, + std::vector>{ + {0.0155816, 0.0262122, -0.0188221, 0.0055849}, + {0.0179260, 0.0293208, -0.0208711, 0.0061790}, + {0.1020306, 0.1389143, -0.0984827, 0.0291815}, + {-0.9373856, -0.6041394, 0.3167541, -0.0869754}, + {-0.2221459, -0.1217624, 0.0062173, 0.0044981}, + {-0.0005588, 0.7411645, -0.2038949, 0.0427736}, + {-0.0035681, 0.3190643, -0.7393844, 0.2494446}, + {-0.0058771, -0.1995954, 0.3806189, 0.0026424}, + {0.0079479, 0.3036116, 0.8480010, -0.2827206}, + {-0.0003433, -0.0416820, 0.1816011, -0.5316514}, + {-0.0000411, 0.0143907, -0.0429905, 0.1536505}, + {0.0000746, -0.0010719, 0.0036478, 0.8387763}, + {-0.0000352, 0.0003834, -0.0012729, 0.3459677}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{56.325199, 43.270728, 23.861190, 19.352127, + 12.040675, 9.494720, 7.952780, 4.413147, + 2.960090, 1.974195, 0.818182}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0007560, -0.0004604}, + {0.0037287, -0.0023689}, + {-0.0169674, 0.0210008}, + {0.1735366, -0.0976386}, + {0.5423797, -0.0842374}, + {0.1962367, -0.4615684}, + {0.1532098, 0.2037659}, + {0.0032512, 0.5904422}, + {-0.0005976, 0.4506657}, + {0.0000981, 0.0669669}, + {-0.0000118, 0.0004180}}, + std::vector{5, 5}, std::vector{5, 5})}), + SlaterTypeAtom( + 52, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Te + * + * Etot=-6611.784051172 Ekin=6611.784057214 + */ + SlaterTypeAtomicShell( + 0, + std::vector{85.845242, 64.575316, 53.318205, 38.055728, + 23.183837, 23.181322, 20.472540, 14.954391, + 11.061281, 4.106440, 2.453937, 2.078816, + 1.341043, 0.848330}, + std::vector{1, 3, 1, 4, 4, 3, 2, 4, 4, 2, 3, 2, 2, 2}, + std::vector>{ + {0.0151999, -0.0498725, 0.0216044, 0.0088323, -0.0029369}, + {-0.0182834, 0.0468219, -0.0208689, -0.0087541, 0.0027536}, + {-0.9843584, 0.4110387, -0.1813028, -0.0791650, 0.0259641}, + {0.0214103, -0.1153153, 0.0332073, 0.0051485, -0.0036209}, + {0.0028794, 0.0617102, -0.2361289, -0.2021387, 0.0654362}, + {0.0440502, 0.0052970, 0.2336746, 0.1344749, -0.0356080}, + {-0.0826967, -1.0339644, 0.4473546, 0.1497841, -0.0473504}, + {0.0000206, -0.0041994, -0.7750755, -0.6218167, 0.2314581}, + {0.0001031, 0.0010196, -0.2957747, -0.6458092, 0.2493878}, + {-0.0001653, -0.0002770, -0.0117599, 1.7987180, -0.5171862}, + {-0.0002593, -0.0006896, -0.0060266, 0.2953830, 1.0492647}, + {0.0003416, 0.0008877, 0.0091395, -0.4314743, -1.4033196}, + {0.0000063, 0.0000223, -0.0003707, 0.0156985, 1.2109880}, + {-0.0000035, -0.0000109, 0.0000523, -0.0013446, 0.0337903}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{64.520612, 57.342579, 38.066026, 26.860842, + 21.909185, 12.422323, 10.518869, 4.865646, + 3.990216, 2.979535, 1.573641, 1.082552, + 0.848330}, + std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 2, 2, 2}, + std::vector>{ + {0.0144891, 0.0230789, -0.0170852, 0.0053763}, + {0.0160548, 0.0249203, -0.0182751, 0.0057448}, + {0.0931224, 0.1205088, -0.0880124, 0.0276365}, + {-0.9171997, -0.5733180, 0.3037345, -0.0884720}, + {-0.2316537, -0.1379155, 0.0182506, 0.0010960}, + {-0.0008947, 0.7025233, -0.1358468, 0.0235501}, + {-0.0035780, 0.3468900, -0.7774381, 0.2815596}, + {-0.0056813, -0.2234750, 0.5680195, -0.0382135}, + {0.0078514, 0.3492052, 0.5397718, -0.1099874}, + {-0.0003409, -0.0398439, 0.2374484, -0.6280083}, + {-0.0001520, 0.0035158, -0.0016545, 0.2602240}, + {0.0001445, -0.0019367, 0.0031985, 0.7459288}, + {-0.0000597, 0.0006263, -0.0007358, 0.2649131}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 1}), + SlaterTypeAtomicShell( + 2, + std::vector{57.659379, 44.352216, 24.129056, 19.832277, + 12.290430, 9.774302, 8.292981, 4.494608, + 3.020391, 1.937052, 0.848330}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0007132, -0.0004389}, + {0.0034987, -0.0022355}, + {-0.0180595, 0.0228285}, + {0.1743763, -0.1021000}, + {0.5675455, -0.0839308}, + {0.1497072, -0.5117118}, + {0.1740867, 0.2449969}, + {0.0027133, 0.6583887}, + {-0.0004911, 0.4093601}, + {0.0000534, 0.0350382}, + {-0.0000092, 0.0001836}}, + std::vector{5, 5}, std::vector{5, 5})}), + SlaterTypeAtom( + 53, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for I + * + * Etot=-6917.980888325 Ekin=6917.980898267 + */ + SlaterTypeAtomicShell( + 0, + std::vector{90.775507, 67.802436, 55.080861, 39.986811, + 23.497728, 23.479689, 19.940176, 15.302284, + 11.327208, 4.191130, 2.668132, 2.302372, + 1.436633, 0.897975}, + std::vector{1, 3, 1, 4, 3, 4, 2, 4, 4, 2, 3, 2, 2, 2}, + std::vector>{ + {0.0210910, -0.0436467, 0.0193995, 0.0082873, -0.0028487}, + {-0.0235692, 0.0433924, -0.0198191, -0.0086432, 0.0028272}, + {-0.9790037, 0.3957606, -0.1762111, -0.0784868, 0.0267557}, + {0.0303279, -0.1135201, 0.0386087, 0.0108011, -0.0052902}, + {0.0794190, -0.0341450, 0.2259894, 0.1177502, -0.0327946}, + {0.0074855, 0.1489421, -0.2644256, -0.2074903, 0.0701377}, + {-0.1355617, -1.0627837, 0.4732098, 0.1630886, -0.0531779}, + {0.0014779, 0.0002187, -0.7815536, -0.6407296, 0.2479146}, + {-0.0005014, -0.0003227, -0.2920549, -0.6592307, 0.2646822}, + {0.0004004, 0.0007952, -0.0130934, 1.9855630, -0.4921759}, + {0.0005376, 0.0007992, -0.0072692, 0.5181791, 1.1406449}, + {-0.0007565, -0.0011659, 0.0115033, -0.7992448, -1.5440675}, + {-0.0000101, -0.0000038, -0.0002506, 0.0179623, 1.2088763}, + {0.0000046, 0.0000036, 0.0000380, -0.0015257, 0.0294759}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{65.960053, 58.378207, 38.587026, 27.259158, + 22.203480, 12.897653, 11.549105, 5.203779, + 4.277522, 3.458100, 1.408252, 0.963088, + 0.897975}, + std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 2, 2, 2}, + std::vector>{ + {0.0140379, 0.0235585, -0.0185441, 0.0065216}, + {0.0161272, 0.0264122, -0.0205994, 0.0072266}, + {0.0932236, 0.1255009, -0.0973088, 0.0341602}, + {-0.9261995, -0.5899244, 0.3299415, -0.1049812}, + {-0.2227614, -0.1360554, 0.0185145, 0.0039554}, + {0.0061060, 0.4668668, 0.2243914, -0.1161332}, + {-0.0098136, 0.5427630, -1.0172720, 0.4048012}, + {-0.0071616, -0.2971175, 0.9310447, -0.1112487}, + {0.0104386, 0.4925415, -0.2390633, 0.2763217}, + {-0.0008598, -0.0721425, 0.5531025, -0.9278147}, + {-0.0001304, 0.0021008, 0.0035396, 0.6651689}, + {0.0003745, -0.0041354, 0.0009474, 0.7272596}, + {-0.0002868, 0.0029821, -0.0003325, -0.1331586}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 2}), + SlaterTypeAtomicShell( + 2, + std::vector{58.400845, 45.117174, 24.132009, 20.588554, + 12.624386, 10.217388, 8.680013, 4.627159, + 3.093797, 1.795536, 0.897975}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0007323, -0.0004544}, + {0.0034936, -0.0022398}, + {-0.0294994, 0.0330601}, + {0.1804500, -0.1129370}, + {0.5807380, -0.0728984}, + {0.1086146, -0.5296807}, + {0.2060658, 0.2335904}, + {0.0026186, 0.7203740}, + {-0.0005043, 0.3707250}, + {0.0000452, 0.0165929}, + {-0.0000121, -0.0001881}}, + std::vector{5, 5}, std::vector{5, 5})}), +}; +static const std::vector k99l_anion{ + SlaterTypeAtom(1, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for H + * + * Etot=-0.487929734 Ekin=0.487929734 + */ + SlaterTypeAtomicShell( + 0, + std::vector{3.461036, 1.704290, 1.047762, + 0.626983, 0.392736, 0.304047}, + std::vector{2, 1, 1, 1, 1, 1}, + std::vector>{ + {0.0005803}, + {0.0754088}, + {0.2438040}, + {0.3476471}, + {0.3357298}, + {0.0741188}}, + std::vector{1}, std::vector{1})}), + SlaterTypeAtom(2, std::vector{}), + SlaterTypeAtom( + 3, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Li + * + * Etot=-7.428232059 Ekin=7.428232059 + */ + SlaterTypeAtomicShell( + 0, + std::vector{10.425629, 5.519814, 3.412780, 2.409164, + 1.431054, 0.712248, 0.325496, 0.246090, + 0.170515}, + std::vector{1, 1, 1, 1, 1, 2, 1, 2, 1}, + std::vector>{{0.0013502, 0.0001816}, + {-0.0530207, -0.0043493}, + {-0.1534049, -0.0298684}, + {-0.8060139, -0.0112505}, + {-0.0043575, -0.2120289}, + {0.0002544, 0.1374335}, + {-0.0001533, 0.7291380}, + {0.0001577, 0.1614524}, + {-0.0001454, 0.0987841}}, + std::vector{1, 1}, std::vector{1, 1})}), + SlaterTypeAtom(4, std::vector{}), + SlaterTypeAtom( + 5, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for B + * + * Etot=-24.519221361 Ekin=24.51922136 + */ + SlaterTypeAtomicShell( + 0, + std::vector{15.943800, 7.666923, 6.168477, 4.180044, + 2.377138, 2.095029, 0.942132, 0.623905, + 0.230077}, + std::vector{2, 1, 2, 1, 1, 2, 1, 1, 1}, + std::vector>{{0.0005772, -0.0001176}, + {0.2253930, 0.0135701}, + {0.1429940, 0.0352836}, + {0.6591629, -0.2012845}, + {-0.0000833, -0.4143896}, + {0.0010341, 0.0986559}, + {0.0003328, 0.8873742}, + {0.0001253, 0.3004764}, + {0.0000050, 0.0017500}}, + std::vector{1, 1}, std::vector{1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{12.230333, 5.660905, 2.245340, 1.755314, + 1.007474, 0.593488, 0.353591, 0.230077}, + std::vector{3, 2, 3, 2, 2, 2, 2, 2}, + std::vector>{{0.0000408}, + {0.0059618}, + {-0.0527056}, + {0.2926410}, + {0.3761995}, + {0.3436074}, + {0.1755626}, + {0.0120746}}, + std::vector{2}, std::vector{0})}), + SlaterTypeAtom( + 6, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for C + * + * Etot=-37.708843613 Ekin=37.708843614 + */ + SlaterTypeAtomicShell( + 0, + std::vector{18.920161, 9.204405, 7.499563, 5.079154, + 3.263494, 2.347924, 1.219231, 0.842734, + 0.392560}, + std::vector{2, 1, 2, 1, 1, 2, 1, 1, 1}, + std::vector>{{-0.0005423, -0.0001251}, + {-0.2314477, 0.0128461}, + {-0.1507135, 0.0309079}, + {-0.6430904, -0.1919809}, + {-0.0022351, -0.3898360}, + {-0.0014913, 0.0663604}, + {-0.0001203, 0.7370742}, + {-0.0003117, 0.4387447}, + {0.0000043, 0.0022083}}, + std::vector{1, 1}, std::vector{1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{14.841621, 6.932628, 2.773007, 2.199863, + 1.282317, 0.793656, 0.523330, 0.392560}, + std::vector{3, 2, 3, 2, 2, 2, 2, 2}, + std::vector>{{0.0000477}, + {0.0062055}, + {-0.0768275}, + {0.3788502}, + {0.3930492}, + {0.3014878}, + {0.1173838}, + {0.0051184}}, + std::vector{3}, std::vector{0})}), + SlaterTypeAtom( + 7, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for N + * + * Etot=-54.321958875 Ekin=54.321958875 + */ + SlaterTypeAtomicShell( + 0, + std::vector{21.938661, 10.856681, 8.909576, 6.067777, + 4.082589, 2.595892, 1.388357, 0.965463, + 0.432913}, + std::vector{2, 1, 2, 1, 1, 2, 1, 1, 1}, + std::vector>{{-0.0005078, -0.0001243}, + {-0.2080903, 0.0148869}, + {-0.1346853, 0.0297488}, + {-0.6711541, -0.1833422}, + {-0.0109793, -0.3856396}, + {-0.0014067, 0.1068689}, + {-0.0001516, 0.8429430}, + {-0.0002992, 0.2729199}, + {0.0000010, 0.0015565}}, + std::vector{1, 1}, std::vector{1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{17.323397, 8.244327, 3.261863, 2.599742, + 1.481225, 0.888860, 0.570116, 0.432913}, + std::vector{3, 2, 3, 2, 2, 2, 2, 2}, + std::vector>{{0.0000491}, + {0.0056587}, + {-0.1054546}, + {0.4612442}, + {0.3948250}, + {0.2779229}, + {0.0979146}, + {0.0022926}}, + std::vector{3}, std::vector{1})}), + SlaterTypeAtom( + 8, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for O + * + * Etot=-74.789745929 Ekin=74.789745907 + */ + SlaterTypeAtomicShell( + 0, + std::vector{25.016765, 12.463538, 10.294654, 7.040394, + 4.924651, 2.933290, 1.571277, 1.086933, + 0.509457}, + std::vector{2, 1, 2, 1, 1, 2, 1, 1, 1}, + std::vector>{{-0.0004660, -0.0001224}, + {-0.1969044, 0.0136299}, + {-0.1272168, 0.0260227}, + {-0.6798388, -0.1631544}, + {-0.0195203, -0.3892215}, + {-0.0016231, 0.1399950}, + {-0.0001018, 0.8737968}, + {-0.0003173, 0.1945784}, + {0.0000043, 0.0012193}}, + std::vector{1, 1}, std::vector{1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{18.936558, 9.868234, 4.069436, 3.277663, + 1.941449, 1.183916, 0.739250, 0.509457}, + std::vector{3, 2, 3, 2, 2, 2, 2, 2}, + std::vector>{{0.0000688}, + {0.0043545}, + {-0.0786626}, + {0.3879735}, + {0.3724017}, + {0.3025918}, + {0.1405451}, + {0.0085623}}, + std::vector{3}, std::vector{2})}), + SlaterTypeAtom( + 9, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for F + * + * Etot=-99.459453907 Ekin=99.459453916 + */ + SlaterTypeAtomicShell( + 0, + std::vector{27.859461, 14.198763, 11.780767, 8.031062, + 5.581766, 3.381103, 1.822975, 1.273691, + 0.601642}, + std::vector{2, 1, 2, 1, 1, 2, 1, 1, 1}, + std::vector>{{-0.0004533, -0.0001162}, + {-0.1771801, 0.0165729}, + {-0.1147043, 0.0264193}, + {-0.7054388, -0.1725638}, + {-0.0240787, -0.3974454}, + {-0.0016901, 0.1299886}, + {-0.0002417, 0.8655486}, + {-0.0003235, 0.2209765}, + {0.0000010, 0.0013423}}, + std::vector{1, 1}, std::vector{1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{21.725428, 11.133649, 4.578593, 3.691125, + 2.175263, 1.339077, 0.854546, 0.601642}, + std::vector{3, 2, 3, 2, 2, 2, 2, 2}, + std::vector>{{0.0000591}, + {0.0041123}, + {-0.0953385}, + {0.4339485}, + {0.3711336}, + {0.2848333}, + {0.1279481}, + {0.0077227}}, + std::vector{3}, std::vector{3})}), + SlaterTypeAtom(10, std::vector{}), + SlaterTypeAtom( + 11, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Na + * + * Etot=-161.85512594 Ekin=161.855125937 + */ + SlaterTypeAtomicShell( + 0, + std::vector{33.336556, 17.598737, 14.711404, 9.861039, + 6.404866, 4.829528, 2.472014, 1.193509, + 0.391524, 0.278296, 0.163409}, + std::vector{2, 1, 2, 1, 1, 2, 1, 1, 1, 2, 1}, + std::vector>{ + {-0.0004508, -0.0001007, 0.0000113}, + {-0.1704241, 0.0302092, -0.0027062}, + {-0.1142421, 0.0363231, -0.0033864}, + {-0.7205942, -0.2555745, 0.0233291}, + {-0.0151250, -0.5003298, 0.0538025}, + {-0.0015844, -0.0165269, -0.0090077}, + {-0.0010215, 1.3397395, -0.0732966}, + {0.0000259, 0.0035027, -0.3143869}, + {-0.0000053, -0.0002299, 0.7793485}, + {0.0000069, 0.0002262, 0.2695675}, + {-0.0000052, -0.0001631, 0.1628299}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{30.043629, 13.641469, 5.586447, 4.513905, + 2.629663, 1.869157, 0.632847, 0.163409}, + std::vector{3, 2, 3, 2, 2, 2, 2, 2}, + std::vector>{{0.0000391}, + {0.0041805}, + {-0.1404590}, + {0.5696933}, + {0.4801164}, + {0.1530404}, + {0.0012768}, + {0.0000245}}, + std::vector{3}, std::vector{3})}), + SlaterTypeAtom(12, std::vector{}), + SlaterTypeAtom( + 13, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Al + * + * Etot=-241.878265202 Ekin=241.878265187 + */ + SlaterTypeAtomicShell( + 0, + std::vector{36.399566, 20.293399, 17.130849, 9.373457, + 8.282543, 5.554571, 3.854464, 2.087410, + 0.811882, 0.524197, 0.200917}, + std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1, 1}, + std::vector>{ + {-0.0005862, -0.0001532, 0.0000359}, + {-0.2745534, 0.0179503, 0.0004280}, + {-0.1936497, 0.0252617, -0.0016231}, + {0.3281195, 0.1929742, -0.0113958}, + {-0.8498816, -0.5672029, 0.1869008}, + {0.0026152, 0.3768408, 0.0277493}, + {-0.0014977, 0.7095238, 0.0122557}, + {0.0003879, 0.0306829, -0.9429818}, + {-0.0000525, -0.0008124, 1.1632146}, + {0.0000287, 0.0005450, 0.2733734}, + {-0.0000032, -0.0000422, 0.0024096}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{35.478457, 15.221279, 9.147023, 7.667927, + 4.286887, 2.732141, 2.504351, 1.009121, + 0.590791, 0.334303, 0.200917}, + std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2, 2}, + std::vector>{ + {-0.0000463, 0.0000070}, + {-0.0044618, 0.0006386}, + {0.1384590, -0.0202861}, + {0.0994466, -0.0172449}, + {0.4739996, -0.0580203}, + {-0.2294286, 0.0051942}, + {0.5686738, -0.1354115}, + {0.0010362, 0.3306397}, + {-0.0000047, 0.4862200}, + {0.0000596, 0.3060346}, + {-0.0000031, 0.0249529}}, + std::vector{3, 2}, std::vector{3, 0})}), + SlaterTypeAtom( + 14, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Si + * + * Etot=-288.889660201 Ekin=288.889660102 + */ + SlaterTypeAtomicShell( + 0, + std::vector{39.830960, 22.047483, 18.652077, 10.310938, + 9.137493, 6.065377, 4.354530, 2.503308, + 1.029187, 0.720996, 0.351588}, + std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1, 1}, + std::vector>{ + {-0.0005203, -0.0001399, 0.0000377}, + {-0.2524369, 0.0201415, 0.0018499}, + {-0.1770929, 0.0259300, -0.0003553}, + {0.3352238, 0.1782044, 0.0002560}, + {-0.8924653, -0.5717747, 0.2240457}, + {0.0030277, 0.3405770, 0.0840205}, + {-0.0019611, 0.7307786, 0.0130346}, + {0.0006791, 0.0494446, -1.1052918}, + {-0.0000922, -0.0006235, 0.9374986}, + {0.0000595, 0.0008560, 0.5429274}, + {-0.0000069, -0.0000617, 0.0040359}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{37.700775, 16.610892, 9.943042, 8.449657, + 4.852901, 3.316241, 3.064639, 1.259502, + 0.787892, 0.501857, 0.351588}, + std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2, 2}, + std::vector>{ + {-0.0000505, 0.0000094}, + {-0.0041598, 0.0007747}, + {0.1334780, -0.0258912}, + {0.0858841, -0.0204900}, + {0.4492469, -0.0733688}, + {-0.1889698, -0.0130529}, + {0.5666789, -0.1668297}, + {0.0015587, 0.3874979}, + {-0.0002711, 0.4861129}, + {0.0001005, 0.2499434}, + {-0.0000326, 0.0152949}}, + std::vector{3, 3}, std::vector{3, 0})}), + SlaterTypeAtom( + 15, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for P + * + * Etot=-340.698873531 Ekin=340.698873552 + */ + SlaterTypeAtomicShell( + 0, + std::vector{44.369160, 23.598828, 20.043622, 11.349839, + 10.158832, 6.412656, 4.806833, 2.815498, + 1.215465, 0.851087, 0.392984}, + std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1, 1}, + std::vector>{ + {-0.0004062, -0.0001141, 0.0000350}, + {-0.2376169, 0.0252154, 0.0040189}, + {-0.1626515, 0.0290864, 0.0014586}, + {0.3146943, 0.1588878, 0.0147221}, + {-0.9009474, -0.5703849, 0.2302141}, + {0.0018557, 0.3484053, 0.1347913}, + {-0.0018915, 0.7156330, -0.0668189}, + {0.0007658, 0.0557135, -1.1875647}, + {-0.0000962, 0.0000245, 1.0023276}, + {0.0000631, 0.0008353, 0.5477627}, + {-0.0000062, -0.0000317, 0.0043351}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{40.124946, 17.826226, 10.634247, 9.184590, + 5.316114, 3.626602, 3.365483, 1.602892, + 0.997613, 0.605218, 0.392984}, + std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2, 2}, + std::vector>{{-0.0000494, 0.0000117}, + {-0.0040312, 0.0008909}, + {0.1317716, -0.0307934}, + {0.0712995, -0.0227698}, + {0.5023535, -0.0656931}, + {-0.1722291, 0.0316790}, + {0.5077528, -0.2621823}, + {0.0018818, 0.3662968}, + {0.0002122, 0.4974518}, + {0.0002116, 0.2886559}, + {-0.0000014, 0.0210666}}, + std::vector{3, 3}, std::vector{3, 1})}), + SlaterTypeAtom( + 16, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for S + * + * Etot=-397.538430165 Ekin=397.538430032 + */ + SlaterTypeAtomicShell( + 0, + std::vector{46.571054, 25.187097, 21.415230, 12.310795, + 11.127747, 6.428186, 5.028365, 2.996013, + 1.443579, 1.005833, 0.464283}, + std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1, 1}, + std::vector>{ + {-0.0004058, -0.0001090, 0.0000369}, + {-0.2315967, 0.0315749, 0.0016898}, + {-0.1581716, 0.0338849, -0.0006143}, + {0.2896646, 0.1543413, 0.0087481}, + {-0.8878870, -0.5744032, 0.2140579}, + {-0.0000242, 0.5464703, 0.1463124}, + {-0.0007542, 0.5390136, -0.2664403}, + {0.0003471, 0.0269750, -1.0871038}, + {-0.0000039, 0.0023661, 0.9431339}, + {0.0000188, 0.0002613, 0.6835730}, + {-0.0000007, 0.0000458, 0.0052762}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{42.238912, 19.367238, 11.466335, 9.996813, + 5.755231, 3.903857, 3.629279, 1.858377, + 1.154252, 0.704989, 0.464283}, + std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2, 2}, + std::vector>{{-0.0000545, 0.0000145}, + {-0.0036483, 0.0009063}, + {0.1263526, -0.0334683}, + {0.0638382, -0.0242805}, + {0.5608588, -0.0623559}, + {-0.1521249, 0.0883727}, + {0.4386121, -0.3493597}, + {0.0020050, 0.3929020}, + {0.0006668, 0.4980531}, + {0.0003443, 0.2767924}, + {0.0000226, 0.0193340}}, + std::vector{3, 3}, std::vector{3, 2})}), + SlaterTypeAtom( + 17, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Cl + * + * Etot=-459.576925241 Ekin=459.576925415 + */ + SlaterTypeAtomicShell( + 0, + std::vector{50.991930, 26.778785, 22.840430, 13.082044, + 11.776618, 6.686253, 5.259265, 3.223617, + 1.606335, 1.129735, 0.548276}, + std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1, 1}, + std::vector>{ + {-0.0003374, -0.0000959, 0.0000349}, + {-0.2263593, 0.0297587, -0.0041815}, + {-0.1528670, 0.0312668, -0.0055535}, + {0.3063227, 0.1553444, -0.0132051}, + {-0.9125854, -0.5781005, 0.2216085}, + {0.0008836, 0.7009737, 0.1088838}, + {-0.0015484, 0.3956730, -0.3961622}, + {0.0009407, 0.0183368, -0.9564042}, + {-0.0001036, 0.0033983, 0.9640923}, + {0.0000673, 0.0002212, 0.6906989}, + {-0.0000051, 0.0000582, 0.0051699}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{44.014044, 20.735588, 12.212935, 10.853501, + 6.290925, 4.135144, 3.807468, 2.067738, + 1.288075, 0.805822, 0.548276}, + std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2, 2}, + std::vector>{{-0.0000596, 0.0000173}, + {-0.0034904, 0.0009464}, + {0.1197393, -0.0345178}, + {0.0486058, -0.0219891}, + {0.5956616, -0.0665949}, + {-0.1792224, 0.1632088}, + {0.4467387, -0.4360400}, + {0.0008766, 0.4274225}, + {0.0001823, 0.4897304}, + {-0.0000258, 0.2561310}, + {0.0000061, 0.0169566}}, + std::vector{3, 3}, std::vector{3, 3})}), + SlaterTypeAtom(18, std::vector{}), + SlaterTypeAtom( + 19, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for K + * + * Etot=-599.161916516 Ekin=599.161916638 + */ + SlaterTypeAtomicShell( + 0, + std::vector{49.991524, 27.435790, 20.244148, 13.647317, + 7.416191, 5.499569, 5.499062, 2.240122, + 1.788620, 0.934075, 0.304652, 0.236660, + 0.143670}, + std::vector{1, 3, 1, 3, 2, 2, 1, 2, 1, 1, 2, 1, 1}, + std::vector>{ + {-0.0018856, 0.0015077, 0.0004624, 0.0000382}, + {0.0151693, -0.0090133, -0.0029780, -0.0002501}, + {0.8145563, -0.1592138, -0.0511508, -0.0068196}, + {-0.0871817, 0.0959068, 0.0398755, 0.0067256}, + {-0.2673035, 1.2653769, 0.2452620, 0.0223608}, + {-0.0999176, 0.3342032, 0.7481786, 0.1311444}, + {0.5632550, -0.7131464, -0.0941254, 0.0014498}, + {-0.0062089, 0.0144756, -0.6296306, -0.0234439}, + {0.0103345, -0.0195052, -0.8065928, -0.0836240}, + {-0.0004410, 0.0004432, -0.0137600, -0.4636688}, + {-0.0001566, 0.0000610, -0.0032022, -0.4012869}, + {0.0002021, -0.0000898, 0.0042643, 1.4037720}, + {0.0000036, 0.0000035, 0.0000134, 0.1847155}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{46.062507, 24.192699, 13.842159, 9.350886, + 7.517371, 5.428016, 2.596674, 2.165503, + 1.542162, 0.604923, 0.143670}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, + std::vector>{{0.0000984, 0.0000377}, + {0.0030373, 0.0010852}, + {-0.0674562, -0.0119085}, + {0.0899587, 0.0672649}, + {-0.7690332, -0.2083988}, + {-0.2810664, -0.3423672}, + {0.0036192, -0.1433941}, + {-0.0070662, 0.8844800}, + {0.0007138, 0.4245646}, + {-0.0000165, 0.0043768}, + {0.0000032, 0.0001038}}, + std::vector{3, 3}, std::vector{3, 3})}), + SlaterTypeAtom(20, std::vector{}), + SlaterTypeAtom( + 21, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Sc + * + * Etot=-759.688773345 Ekin=759.688773319 + */ + SlaterTypeAtomicShell( + 0, + std::vector{55.382936, 30.410195, 22.329140, 15.370662, + 8.591628, 6.585295, 6.585295, 2.786635, + 1.829409, 1.328337, 0.364821, 0.286519, + 0.179063}, + std::vector{1, 3, 1, 3, 2, 2, 1, 2, 1, 1, 2, 1, 1}, + std::vector>{ + {-0.0016163, 0.0014702, 0.0004637, 0.0000642}, + {0.0130154, -0.0088182, -0.0030016, -0.0004231}, + {0.8154310, -0.1506719, -0.0519367, -0.0081523}, + {-0.0802930, 0.0736275, 0.0363948, 0.0064495}, + {-0.2398332, 1.2038901, 0.1831352, 0.0157322}, + {-0.0730315, 0.4034547, 0.7943552, 0.1524469}, + {0.5159588, -0.7256294, -0.1890894, -0.0185463}, + {0.0018106, 0.0069953, -0.9101058, -0.1106486}, + {-0.0027779, -0.0061847, -0.4672033, 0.1229455}, + {0.0007526, 0.0016055, 0.0151767, -0.5711140}, + {0.0000753, 0.0001211, 0.0008749, -0.4203956}, + {-0.0000973, -0.0001598, -0.0012958, 1.4141094}, + {-0.0000028, -0.0000027, 0.0000341, 0.1663090}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{54.243471, 26.893549, 14.561742, 10.907417, + 8.549329, 6.370362, 2.639554, 2.283652, + 1.549144, 0.663979, 0.179063}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, + std::vector>{{0.0000671, 0.0000265}, + {0.0026514, 0.0010130}, + {-0.1105802, -0.0133089}, + {-0.0094599, 0.0626505}, + {-0.5935204, -0.2116607}, + {-0.3183394, -0.3701283}, + {0.0048396, -0.3440426}, + {-0.0081039, 1.4111325}, + {0.0001409, 0.0930428}, + {-0.0000088, 0.0030858}, + {0.0000012, 0.0000485}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{17.759059, 13.669684, 6.574908, 4.202261, + 2.616004, 1.568423, 0.934889, 0.546028, + 0.179063}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0012426}, + {0.0052912}, + {0.0309188}, + {0.1737675}, + {0.3041901}, + {0.3713852}, + {0.2712025}, + {0.0803053}, + {0.0005065}}, + std::vector{2}, std::vector{0})}), + SlaterTypeAtom( + 22, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ti + * + * Etot=-848.372549024 Ekin=848.372548985 + */ + SlaterTypeAtomicShell( + 0, + std::vector{53.362122, 31.101929, 23.254666, 15.554931, + 9.215081, 8.297459, 7.042452, 2.986466, + 1.953684, 1.394125, 0.366573, 0.286915, + 0.178451}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, + std::vector>{ + {0.0025362, 0.0028037, 0.0010579, 0.0001615}, + {-0.0154181, -0.0128454, -0.0050051, -0.0007656}, + {-0.8403807, -0.1622881, -0.0591901, -0.0090218}, + {0.0711103, 0.0594676, 0.0329751, 0.0054373}, + {0.1304860, 1.0769229, 0.1275466, 0.0078444}, + {-0.3228601, -0.5313497, -0.1253033, -0.0117579}, + {-0.0010891, 0.3323238, 0.8085384, 0.1470180}, + {0.0014200, 0.0113035, -0.8876738, -0.1168654}, + {-0.0020869, -0.0121618, -0.5006406, 0.0983001}, + {0.0005397, 0.0031173, 0.0137533, -0.5034610}, + {0.0000524, 0.0003056, 0.0007829, -0.4297602}, + {-0.0000675, -0.0003865, -0.0011254, 1.4078860}, + {-0.0000017, -0.0000133, 0.0000226, 0.1611872}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{49.052804, 29.000740, 15.647648, 11.743528, + 9.150376, 6.821285, 2.718281, 2.335949, + 1.201431, 0.296940, 0.178451}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, + std::vector>{ + {-0.0001807, 0.0000824}, + {-0.0028710, 0.0012308}, + {0.0963446, -0.0108845}, + {0.0012375, 0.0613050}, + {0.6014700, -0.2136355}, + {0.3306640, -0.3799511}, + {-0.0063358, -0.5104482}, + {0.0099108, 1.6427784}, + {-0.0000473, 0.0210885}, + {0.0000049, 0.0005568}, + {-0.0000030, -0.0001902}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{19.219515, 14.720700, 6.901584, 4.483890, + 2.849417, 1.773766, 1.098544, 0.670500, + 0.178451}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0012719}, + {0.0057172}, + {0.0403062}, + {0.1974766}, + {0.3183531}, + {0.3551067}, + {0.2379290}, + {0.0567391}, + {0.0001999}}, + std::vector{3}, std::vector{0})}), + SlaterTypeAtom( + 23, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for V + * + * Etot=-942.863131519 Ekin=942.863131342 + */ + SlaterTypeAtomicShell( + 0, + std::vector{55.842918, 32.594460, 24.300504, 16.433286, + 9.772722, 8.674616, 7.481430, 3.187533, + 2.042488, 1.470520, 0.374680, 0.292746, + 0.180793}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, + std::vector>{ + {0.0023893, 0.0026404, 0.0010204, 0.0001552}, + {-0.0144058, -0.0120557, -0.0048235, -0.0007364}, + {-0.8395719, -0.1564619, -0.0578244, -0.0085395}, + {0.0688478, 0.0529190, 0.0300052, 0.0046097}, + {0.1375056, 1.0916335, 0.1314529, 0.0090042}, + {-0.3305081, -0.5671825, -0.1386110, -0.0148109}, + {0.0011118, 0.3541262, 0.8291183, 0.1422670}, + {0.0009023, 0.0106635, -0.8803316, -0.1244574}, + {-0.0013134, -0.0108602, -0.5224418, 0.1052151}, + {0.0003736, 0.0030206, 0.0235315, -0.4770818}, + {0.0000385, 0.0002920, 0.0012842, -0.4257615}, + {-0.0000483, -0.0003638, -0.0017369, 1.3910464}, + {-0.0000018, -0.0000145, -0.0000050, 0.1621316}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{49.923386, 30.468610, 16.001986, 12.393599, + 9.431869, 7.200978, 2.914974, 2.500856, + 1.337711, 0.383619, 0.180793}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, + std::vector>{{0.0002218, 0.0001000}, + {0.0029367, 0.0012659}, + {-0.1335673, -0.0139067}, + {-0.0589027, 0.0574579}, + {-0.5295888, -0.2338441}, + {-0.3113287, -0.3639014}, + {0.0067561, -0.5230709}, + {-0.0106945, 1.6573337}, + {0.0000588, 0.0243782}, + {-0.0000059, 0.0005206}, + {0.0000026, -0.0000803}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{20.565465, 15.711032, 7.172226, 4.685764, + 2.977741, 1.864561, 1.168592, 0.727885, + 0.180793}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0012751}, + {0.0059302}, + {0.0517129}, + {0.2233057}, + {0.3384978}, + {0.3429347}, + {0.2015450}, + {0.0379091}, + {0.0001053}}, + std::vector{4}, std::vector{0})}), + SlaterTypeAtom( + 24, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Cr + * + * Etot=-1043.337096348 Ekin=1043.33709679 + */ + SlaterTypeAtomicShell( + 0, + std::vector{58.382226, 34.087668, 25.333158, 17.224734, + 10.248845, 9.051773, 7.805308, 3.374424, + 2.250278, 1.494155, 0.380715, 0.296594, + 0.182410}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, + std::vector>{ + {0.0022693, 0.0025148, 0.0010605, 0.0001578}, + {-0.0136270, -0.0114460, -0.0050188, -0.0007501}, + {-0.8411367, -0.1534166, -0.0566354, -0.0080491}, + {0.0674976, 0.0512647, 0.0245196, 0.0035125}, + {0.1387798, 1.1326040, 0.1725794, 0.0151069}, + {-0.3300561, -0.5901103, -0.1329834, -0.0133734}, + {0.0019854, 0.3346561, 0.8441142, 0.1389464}, + {0.0008220, 0.0096691, -0.7922747, -0.1084656}, + {-0.0011009, -0.0086485, -0.6332073, 0.0288549}, + {0.0002161, 0.0016700, 0.0074514, -0.4012830}, + {0.0000282, 0.0002018, 0.0008438, -0.4289528}, + {-0.0000351, -0.0002495, -0.0011308, 1.3865670}, + {-0.0000013, -0.0000101, -0.0000042, 0.1603936}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{51.154838, 32.222325, 16.599417, 13.016410, + 9.775073, 7.649953, 3.078973, 2.639500, + 1.400075, 0.473342, 0.182410}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, + std::vector>{{0.0002672, 0.0001133}, + {0.0029329, 0.0012387}, + {-0.1590536, -0.0172807}, + {-0.1021738, 0.0510268}, + {-0.4606878, -0.2360597}, + {-0.3136037, -0.3576656}, + {0.0081783, -0.5557029}, + {-0.0127672, 1.6917057}, + {0.0000571, 0.0219550}, + {-0.0000045, 0.0004462}, + {0.0000014, -0.0000064}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{21.492999, 16.491301, 7.450483, 4.896508, + 3.106206, 1.942927, 1.224260, 0.767462, + 0.182410}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0013654}, + {0.0061977}, + {0.0623358}, + {0.2438060}, + {0.3547136}, + {0.3327021}, + {0.1708187}, + {0.0233789}, + {0.0000570}}, + std::vector{5}, std::vector{0})}), + SlaterTypeAtom( + 25, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Mn + * + * Etot=-1149.72910981 Ekin=1149.729109808 + */ + SlaterTypeAtomicShell( + 0, + std::vector{60.922088, 35.578992, 26.382693, 18.099137, + 10.799060, 9.428930, 8.235703, 3.569622, + 2.363017, 1.603296, 0.397321, 0.309012, + 0.189340}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, + std::vector>{ + {0.0021852, 0.0023823, 0.0010296, 0.0001587}, + {-0.0129756, -0.0108415, -0.0048743, -0.0007548}, + {-0.8404647, -0.1482076, -0.0551836, -0.0078539}, + {0.0655907, 0.0462515, 0.0220359, 0.0029393}, + {0.1442246, 1.1452386, 0.1777468, 0.0166110}, + {-0.3362495, -0.6213723, -0.1466705, -0.0164642}, + {0.0042306, 0.3538115, 0.8580661, 0.1384264}, + {0.0004766, 0.0097765, -0.7990482, -0.1171210}, + {-0.0006336, -0.0087452, -0.6291384, 0.0495656}, + {0.0001352, 0.0018265, 0.0079291, -0.4042321}, + {0.0000160, 0.0001945, 0.0008665, -0.4305054}, + {-0.0000198, -0.0002392, -0.0011630, 1.3831057}, + {-0.0000007, -0.0000098, -0.0000015, 0.1599965}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{52.244623, 33.796475, 17.288171, 13.672378, + 10.035013, 7.962215, 3.288979, 2.819590, + 1.562578, 0.565981, 0.189340}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, + std::vector>{{0.0003161, 0.0001374}, + {0.0029734, 0.0012831}, + {-0.1732351, -0.0194840}, + {-0.1255228, 0.0465182}, + {-0.4631670, -0.2716405}, + {-0.2747729, -0.3262070}, + {0.0079666, -0.5458110}, + {-0.0126882, 1.6827274}, + {0.0000586, 0.0282639}, + {-0.0000075, 0.0005931}, + {0.0000018, 0.0000008}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{22.548097, 17.335339, 7.728048, 5.103472, + 3.241497, 2.019729, 1.263922, 0.791292, + 0.189340}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0013878}, + {0.0062469}, + {0.0734631}, + {0.2574239}, + {0.3561627}, + {0.3187309}, + {0.1633221}, + {0.0243887}, + {0.0000603}}, + std::vector{5}, std::vector{1})}), + SlaterTypeAtom( + 26, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Fe + * + * Etot=-1262.367073348 Ekin=1262.367073364 + */ + SlaterTypeAtomicShell( + 0, + std::vector{63.375942, 37.071868, 27.408666, 18.882781, + 11.270772, 9.806087, 8.556712, 3.753679, + 2.551715, 1.669625, 0.409589, 0.317716, + 0.194221}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, + std::vector>{ + {0.0020808, 0.0022667, 0.0010649, 0.0001649}, + {-0.0122937, -0.0102322, -0.0050139, -0.0007803}, + {-0.8425080, -0.1455793, -0.0539250, -0.0075731}, + {0.0643160, 0.0459403, 0.0174006, 0.0020915}, + {0.1442801, 1.1801846, 0.2163860, 0.0224245}, + {-0.3340886, -0.6409644, -0.1430997, -0.0157770}, + {0.0048405, 0.3361873, 0.8668394, 0.1375414}, + {0.0003360, 0.0087937, -0.7345330, -0.1071365}, + {-0.0004300, -0.0072711, -0.7176191, 0.0166856}, + {0.0000744, 0.0012345, -0.0011431, -0.3757249}, + {0.0000094, 0.0001299, 0.0005083, -0.4361850}, + {-0.0000116, -0.0001597, -0.0006988, 1.3853983}, + {-0.0000004, -0.0000062, 0.0000081, 0.1576999}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{54.334408, 35.288558, 17.824366, 14.193502, + 10.165385, 8.274472, 3.490356, 2.994543, + 1.738636, 0.651020, 0.194221}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, + std::vector>{{0.0003272, 0.0001317}, + {0.0029407, 0.0012041}, + {-0.2008667, -0.0243557}, + {-0.1663875, 0.0393168}, + {-0.4400364, -0.3173177}, + {-0.2318938, -0.2751673}, + {0.0082595, -0.5339280}, + {-0.0132899, 1.6666809}, + {0.0000526, 0.0365913}, + {-0.0000084, 0.0007781}, + {0.0000015, 0.0000004}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{23.619037, 18.190090, 8.022500, 5.298464, + 3.366204, 2.098778, 1.315008, 0.824717, + 0.194221}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0013969}, + {0.0062623}, + {0.0846688}, + {0.2711343}, + {0.3568111}, + {0.3052414}, + {0.1540352}, + {0.0232419}, + {0.0000582}}, + std::vector{5}, std::vector{2})}), + SlaterTypeAtom( + 27, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Co + * + * Etot=-1381.351808853 Ekin=1381.351808754 + */ + SlaterTypeAtomicShell( + 0, + std::vector{65.933940, 38.602449, 28.457199, 19.680631, + 11.730375, 10.183244, 8.847546, 3.908452, + 2.781132, 1.720412, 0.424477, 0.328149, + 0.198540}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, + std::vector>{ + {0.0020523, 0.0021337, 0.0010735, 0.0001676}, + {-0.0118902, -0.0095766, -0.0050393, -0.0007909}, + {-0.8430505, -0.1427437, -0.0522809, -0.0072314}, + {0.0639260, 0.0467414, 0.0135842, 0.0013471}, + {0.1458467, 1.2176181, 0.2578680, 0.0285847}, + {-0.3349229, -0.6597339, -0.1297285, -0.0136158}, + {0.0050553, 0.3143338, 0.8847775, 0.1376758}, + {0.0003082, 0.0078485, -0.6387890, -0.0919661}, + {-0.0003863, -0.0061489, -0.8508921, -0.0249661}, + {0.0000404, 0.0007070, -0.0142082, -0.3472814}, + {0.0000031, 0.0000646, -0.0004534, -0.4315754}, + {-0.0000044, -0.0000812, 0.0005051, 1.3746625}, + {0.0000001, -0.0000019, 0.0000421, 0.1611951}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{55.920505, 37.164751, 18.833573, 15.033140, + 10.752655, 8.611029, 3.713220, 3.180785, + 1.908317, 0.759136, 0.198540}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, + std::vector>{{0.0003695, 0.0001621}, + {0.0028970, 0.0012756}, + {-0.1807020, -0.0209455}, + {-0.1445929, 0.0393582}, + {-0.4880568, -0.3234830}, + {-0.2231426, -0.2817259}, + {0.0082193, -0.5216942}, + {-0.0134304, 1.6521114}, + {0.0000714, 0.0466046}, + {-0.0000136, 0.0009828}, + {0.0000018, 0.0000134}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{24.534659, 18.971063, 8.326788, 5.499398, + 3.497383, 2.178992, 1.360938, 0.850361, + 0.198540}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0014348}, + {0.0062919}, + {0.0951075}, + {0.2817124}, + {0.3561907}, + {0.2958872}, + {0.1462523}, + {0.0209828}, + {0.0000471}}, + std::vector{5}, std::vector{3})}), + SlaterTypeAtom( + 28, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ni + * + * Etot=-1506.821131919 Ekin=1506.821131914 + */ + SlaterTypeAtomicShell( + 0, + std::vector{69.286380, 40.172265, 29.477735, 20.544867, + 12.255834, 10.580401, 9.238444, 4.090071, + 2.913300, 1.790912, 0.438919, 0.338644, + 0.202453}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, + std::vector>{ + {0.0017981, 0.0019329, -0.0010108, 0.0001617}, + {-0.0109793, -0.0090443, 0.0049382, -0.0007940}, + {-0.8437800, -0.1386381, 0.0506818, -0.0069246}, + {0.0624210, 0.0439034, -0.0112288, 0.0007890}, + {0.1479364, 1.2322485, -0.2704584, 0.0306498}, + {-0.3361237, -0.6822763, 0.1359915, -0.0151180}, + {0.0060950, 0.3213458, -0.8927781, 0.1347255}, + {0.0001003, 0.0073415, 0.6203752, -0.0933801}, + {-0.0001061, -0.0053866, 0.8766474, -0.0252236}, + {0.0000101, 0.0006197, 0.0154787, -0.3352612}, + {-0.0000002, 0.0000573, 0.0005438, -0.4209068}, + {-0.0000001, -0.0000712, -0.0006173, 1.3553314}, + {0.0000002, -0.0000019, -0.0000437, 0.1672362}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{57.424455, 38.946411, 19.986887, 15.976360, + 11.468575, 8.982149, 4.070111, 3.484407, + 2.298962, 0.965531, 0.202453}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, + std::vector>{{0.0004196, 0.0002154}, + {0.0029000, 0.0014428}, + {-0.1509101, -0.0185258}, + {-0.1091593, 0.0361878}, + {-0.5430088, -0.3001871}, + {-0.2295189, -0.3188535}, + {0.0078118, -0.4237643}, + {-0.0133892, 1.5100711}, + {0.0001131, 0.1104014}, + {-0.0000263, 0.0019398}, + {0.0000020, 0.0000268}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{25.388665, 19.711520, 8.635589, 5.694278, + 3.624230, 2.264710, 1.420470, 0.891079, + 0.202453}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0014816}, + {0.0063271}, + {0.1052036}, + {0.2915272}, + {0.3538071}, + {0.2847968}, + {0.1405086}, + {0.0209595}, + {0.0000489}}, + std::vector{5}, std::vector{4})}), + SlaterTypeAtom( + 29, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Cu + * + * Etot=-1638.964144099 Ekin=1638.964144144 + */ + SlaterTypeAtomicShell( + 0, + std::vector{72.014363, 41.772406, 30.543805, 21.425299, + 12.757196, 10.917885, 9.613085, 4.283572, + 3.026154, 1.863101, 0.444541, 0.342667, + 0.205342}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, + std::vector>{ + {0.0017678, 0.0017646, -0.0009889, 0.0001556}, + {-0.0105872, -0.0082616, 0.0048386, -0.0007636}, + {-0.8421099, -0.1342454, 0.0488660, -0.0065326}, + {0.0621223, 0.0435913, -0.0087026, 0.0004143}, + {0.1545816, 1.2541381, -0.2906574, 0.0329187}, + {-0.3452067, -0.7100510, 0.1455132, -0.0165002}, + {0.0079966, 0.3240586, -0.8925512, 0.1312451}, + {-0.0001755, 0.0063245, 0.6042882, -0.0922375}, + {0.0002562, -0.0038509, 0.9000576, -0.0264074}, + {-0.0000273, 0.0004790, 0.0134554, -0.3223327}, + {-0.0000040, 0.0000366, 0.0002633, -0.4289288}, + {0.0000048, -0.0000453, -0.0002741, 1.3605195}, + {0.0000002, -0.0000013, -0.0000319, 0.1630179}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{60.062765, 40.706627, 20.710188, 16.615205, + 11.849238, 9.337764, 4.216232, 3.608526, + 2.348113, 0.992864, 0.205342}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, + std::vector>{{0.0004068, 0.0001927}, + {0.0027730, 0.0013124}, + {-0.1571512, -0.0175659}, + {-0.1214073, 0.0362728}, + {-0.5375809, -0.3247554}, + {-0.2166107, -0.2970315}, + {0.0083744, -0.4556855}, + {-0.0141787, 1.5545330}, + {0.0000999, 0.0956067}, + {-0.0000250, 0.0017393}, + {0.0000019, 0.0000250}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{26.128341, 20.393292, 8.948380, 5.893469, + 3.754950, 2.346669, 1.470002, 0.920877, + 0.205342}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0015513}, + {0.0063905}, + {0.1145629}, + {0.2994371}, + {0.3521206}, + {0.2778605}, + {0.1337351}, + {0.0185435}, + {0.0000418}}, + std::vector{5}, std::vector{5})}), + SlaterTypeAtom(30, std::vector{}), + SlaterTypeAtom( + 31, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ga + * + * Etot=-1923.260378638 Ekin=1923.2603788 + */ + SlaterTypeAtomicShell( + 0, + std::vector{77.246394, 44.687244, 32.588265, 22.965766, + 14.682166, 14.657637, 11.466970, 6.395287, + 3.763203, 2.189549, 0.751315, 0.649165, + 0.189877}, + std::vector{1, 3, 1, 3, 2, 1, 2, 1, 1, 1, 2, 1, 1}, + std::vector>{ + {0.0016949, 0.0017580, 0.0008658, 0.0001456}, + {-0.0101154, -0.0083853, -0.0042377, -0.0007059}, + {-0.8461626, -0.1174274, -0.0504926, -0.0126634}, + {0.0573561, 0.0178202, 0.0160458, 0.0081243}, + {0.0575343, 0.8250599, 0.0076372, -0.0334700}, + {-0.2422388, -0.5835042, -0.3177262, -0.0521672}, + {-0.0061075, 0.5551403, 0.7089844, 0.2273514}, + {0.0011999, 0.0466384, 1.4378066, 0.2509371}, + {-0.0001216, 0.0010812, -2.2780802, -0.1946874}, + {0.0000328, 0.0005665, -0.0186189, -0.9308754}, + {0.0000074, 0.0001285, -0.0005361, -0.6545178}, + {-0.0000112, -0.0001966, 0.0007160, 2.0211906}, + {-0.0000003, -0.0000054, 0.0000122, 0.0031324}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{48.751647, 38.849002, 22.797614, 17.677399, + 11.175979, 4.872316, 4.147271, 2.887329, + 1.002528, 0.579895, 0.325798, 0.189877}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2, 2}, + std::vector>{ + {0.0046534, 0.0014404, -0.0001581}, + {0.0119772, 0.0038674, -0.0004214}, + {-0.2345141, -0.0503483, 0.0055066}, + {-0.2684543, -0.0208644, 0.0011513}, + {-0.5526942, -0.5392629, 0.0743668}, + {-0.0088323, 0.8743654, -0.0955657}, + {0.0032718, 0.2438786, 0.0156012}, + {-0.0021492, 0.1213724, -0.1667349}, + {0.0001111, 0.0019407, 0.3475419}, + {-0.0000787, -0.0007387, 0.4664435}, + {0.0000403, 0.0003525, 0.3096848}, + {-0.0000127, -0.0001016, 0.0278590}}, + std::vector{3, 3, 2}, std::vector{3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{27.726545, 21.855074, 9.651325, 6.348006, + 4.046633, 2.625580, 1.710788, 0.770866, + 0.189877}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0017553}, + {0.0067472}, + {0.1380717}, + {0.3353792}, + {0.3846761}, + {0.2433383}, + {0.0417798}, + {0.0006191}, + {0.0000328}}, + std::vector{5}, std::vector{5})}), + SlaterTypeAtom( + 32, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ge + * + * Etot=-2075.394739699 Ekin=2075.394740002 + */ + SlaterTypeAtomicShell( + 0, + std::vector{79.613972, 45.818924, 33.572086, 23.611760, + 15.443246, 15.440255, 11.983485, 6.428350, + 4.034480, 2.518672, 0.914403, 0.791321, + 0.344495}, + std::vector{1, 3, 1, 3, 2, 1, 2, 1, 1, 1, 2, 1, 1}, + std::vector>{ + {0.0017574, 0.0018709, -0.0009778, 0.0001840}, + {-0.0105069, -0.0090271, 0.0047956, -0.0008848}, + {-0.8526563, -0.1123216, 0.0514635, -0.0148718}, + {0.0528824, 0.0066706, -0.0130737, 0.0095067}, + {0.0466150, 0.7862753, 0.0072033, -0.0457659}, + {-0.2241071, -0.5875993, 0.3139092, -0.0496572}, + {-0.0035038, 0.6038437, -0.7168634, 0.2625505}, + {0.0005826, 0.0469915, -1.6809075, 0.2651306}, + {-0.0000460, -0.0013647, 2.5018795, -0.0462622}, + {0.0000172, 0.0012179, 0.0283244, -1.2042039}, + {0.0000040, 0.0002602, 0.0003050, -0.5018708}, + {-0.0000062, -0.0004013, -0.0001036, 1.9558819}, + {-0.0000003, -0.0000166, -0.0000186, 0.0042540}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{51.327548, 40.786772, 23.838958, 18.479328, + 11.670561, 5.013203, 4.410244, 3.203385, + 1.275961, 0.899637, 0.555655, 0.344495}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2, 2}, + std::vector>{ + {0.0044823, 0.0013748, -0.0002089}, + {0.0116359, 0.0037326, -0.0005687}, + {-0.2242463, -0.0475567, 0.0068204}, + {-0.2609266, -0.0196224, 0.0008369}, + {-0.5680372, -0.5480380, 0.1028912}, + {-0.0098169, 0.8828678, -0.0988367}, + {0.0058178, 0.1962189, 0.0630848}, + {-0.0043946, 0.1531944, -0.3141338}, + {0.0004199, 0.0023050, 0.2719311}, + {-0.0003352, -0.0007029, 0.4497300}, + {0.0001247, 0.0000929, 0.3904679}, + {-0.0000306, -0.0000304, 0.0339316}}, + std::vector{3, 3, 3}, std::vector{3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{29.320580, 22.954779, 10.041271, 6.615628, + 4.263649, 2.969233, 2.331130, 1.493057, + 0.344495}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0016417}, + {0.0066888}, + {0.1468737}, + {0.3437621}, + {0.3884478}, + {0.1768956}, + {0.0651775}, + {0.0081431}, + {0.0000998}}, + std::vector{5}, std::vector{5})}), + SlaterTypeAtom( + 33, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for As + * + * Etot=-2234.222936911 Ekin=2234.222945522 + */ + SlaterTypeAtomicShell( + 0, + std::vector{54.379943, 40.312268, 33.668614, 22.964897, + 13.839443, 13.667421, 6.306807, 5.183466, + 3.465452, 1.585163, 1.006385, 0.884865, + 0.383821}, + std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1, 1}, + std::vector>{ + {-0.0114407, -0.0464535, -0.0195849, 0.0063761}, + {0.0205968, 0.0502391, 0.0215359, -0.0069607}, + {0.9791607, 0.3937002, 0.1581243, -0.0498408}, + {-0.0248538, -0.1034114, -0.0381069, 0.0134196}, + {0.0637049, -0.8343164, -0.4212188, 0.0844373}, + {-0.0270581, -0.1311350, -0.3198750, 0.1125919}, + {-0.0117261, 0.0674989, 0.2082877, 0.0476326}, + {0.0163492, -0.1061532, 0.9440563, -0.4046830}, + {-0.0011458, 0.0188074, 0.2360044, -0.6373162}, + {-0.0002507, 0.0189987, 0.1766325, 0.2844943}, + {-0.0003647, 0.0204617, 0.1905659, -0.2221690}, + {0.0007579, -0.0457405, -0.4253608, 1.3331490}, + {0.0000044, 0.0000530, 0.0004741, 0.0051822}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{50.139883, 40.762467, 23.845046, 18.871367, + 13.517094, 6.273065, 5.431821, 3.943193, + 1.157275, 0.967964, 0.560220, 0.383821}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, + std::vector>{ + {-0.0061472, 0.0038580, -0.0008612}, + {-0.0140127, 0.0086129, -0.0019383}, + {0.3531616, -0.1689808, 0.0350403}, + {0.4428732, -0.2054690, 0.0412265}, + {0.2960448, -0.3025554, 0.0694743}, + {0.0167162, 0.6102879, -0.1635560}, + {-0.0028990, 0.5229978, -0.1015518}, + {0.0008938, 0.1452139, -0.1768701}, + {0.0002287, -0.0018831, -0.5636044}, + {-0.0002736, 0.0037339, 1.4163594}, + {-0.0000170, -0.0004695, 0.2463488}, + {0.0000077, 0.0001902, 0.0171069}}, + std::vector{3, 3, 3}, std::vector{3, 3, 1}), + SlaterTypeAtomicShell( + 2, + std::vector{32.077423, 24.693333, 10.836043, 8.023980, + 6.771001, 4.513535, 2.963741, 1.672180, + 0.383821}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0012569}, + {0.0058336}, + {0.1209636}, + {0.1111971}, + {0.2610695}, + {0.4244801}, + {0.1916791}, + {0.0095066}, + {0.0000718}}, + std::vector{5}, std::vector{5})}), + SlaterTypeAtom( + 34, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Se + * + * Etot=-2399.90472428 Ekin=2399.904733005 + */ + SlaterTypeAtomicShell( + 0, + std::vector{56.492283, 41.849649, 34.849601, 23.890667, + 14.338307, 14.323000, 6.610870, 5.476009, + 3.828650, 1.741750, 1.121369, 0.991886, + 0.450481}, + std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1, 1}, + std::vector>{ + {-0.0142700, -0.0459459, -0.0194517, 0.0066499}, + {0.0225967, 0.0498082, 0.0214848, -0.0073084}, + {0.9788984, 0.3920689, 0.1588263, -0.0527793}, + {-0.0263316, -0.1059705, -0.0385701, 0.0139074}, + {0.0693696, -0.8145290, -0.4070736, 0.0874963}, + {-0.0297976, -0.1450358, -0.3171158, 0.1195343}, + {-0.0109904, 0.0692396, 0.3155885, 0.0232068}, + {0.0154286, -0.1117019, 0.7759354, -0.3180606}, + {-0.0005167, 0.0164892, 0.2735161, -0.7305751}, + {0.0006514, 0.0123772, 0.1558354, 0.3583077}, + {0.0005733, 0.0128815, 0.1607989, -0.1444863}, + {-0.0013908, -0.0297076, -0.3711167, 1.2058770}, + {0.0000072, 0.0000218, 0.0003433, 0.0058397}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{52.021585, 42.345087, 24.776042, 19.667209, + 14.121030, 6.738664, 5.842328, 4.279773, + 1.344317, 1.133042, 0.660219, 0.450481}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, + std::vector>{ + {-0.0060016, -0.0038152, -0.0009383}, + {-0.0135145, -0.0084432, -0.0020823}, + {0.3472942, 0.1681230, 0.0389540}, + {0.4357847, 0.2033659, 0.0458730}, + {0.3052341, 0.3061019, 0.0787100}, + {0.0200974, -0.5503386, -0.1702394}, + {-0.0037066, -0.5603257, -0.1206358}, + {0.0011642, -0.1652721, -0.2173729}, + {0.0003573, 0.0043766, -0.5105746}, + {-0.0004351, -0.0073424, 1.3684020}, + {-0.0000299, 0.0001133, 0.2690489}, + {0.0000120, -0.0000973, 0.0164944}}, + std::vector{3, 3, 3}, std::vector{3, 3, 2}), + SlaterTypeAtomicShell( + 2, + std::vector{33.093837, 25.549208, 11.229189, 8.375129, + 6.984656, 4.764977, 3.177210, 1.747553, + 0.450481}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0012724}, + {0.0058150}, + {0.1256747}, + {0.1218554}, + {0.2576887}, + {0.4281566}, + {0.1693564}, + {0.0069414}, + {0.0000579}}, + std::vector{5}, std::vector{5})}), + SlaterTypeAtom( + 35, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Br + * + * Etot=-2572.536271045 Ekin=2572.536270073 + */ + SlaterTypeAtomicShell( + 0, + std::vector{58.840306, 43.270254, 35.952413, 24.803745, + 14.998407, 14.991540, 6.938357, 5.780359, + 4.192317, 1.889531, 1.231111, 1.095425, + 0.527883}, + std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1, 1}, + std::vector>{ + {-0.0150578, -0.0443478, -0.0188460, 0.0066956}, + {0.0234986, 0.0500429, 0.0217071, -0.0076885}, + {0.9782386, 0.3900522, 0.1592105, -0.0551564}, + {-0.0264291, -0.1054679, -0.0377009, 0.0138228}, + {0.0702309, -0.7780784, -0.3838960, 0.0872892}, + {-0.0295224, -0.1802036, -0.3249610, 0.1275577}, + {-0.0103410, 0.0724452, 0.4192798, -0.0020129}, + {0.0144823, -0.1198624, 0.6001426, -0.2114816}, + {-0.0000133, 0.0168493, 0.3199792, -0.8345737}, + {0.0012247, 0.0101188, 0.1359506, 0.4148850}, + {0.0011040, 0.0100297, 0.1335307, -0.0800800}, + {-0.0027171, -0.0239443, -0.3187011, 1.1030590}, + {0.0000091, 0.0000147, 0.0002369, 0.0061373}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{53.913287, 43.927707, 25.707038, 20.463051, + 14.724966, 7.204263, 6.238755, 4.593395, + 1.526346, 1.291162, 0.769482, 0.527883}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, + std::vector>{ + {-0.0058597, -0.0037417, -0.0009852}, + {-0.0130567, -0.0082078, -0.0021588}, + {0.3418309, 0.1669898, 0.0418784}, + {0.4290415, 0.2015111, 0.0494357}, + {0.3135023, 0.3080355, 0.0858891}, + {0.0236377, -0.4961278, -0.1718187}, + {-0.0044939, -0.5952576, -0.1392965}, + {0.0014399, -0.1810018, -0.2545602}, + {0.0005042, 0.0055083, -0.4752443}, + {-0.0006089, -0.0084526, 1.3427977}, + {-0.0000392, 0.0002975, 0.2803135}, + {0.0000171, -0.0000505, 0.0195208}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{34.476213, 26.582226, 11.687116, 8.714807, + 7.051196, 4.996404, 3.385056, 1.843194, + 0.527883}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0012191}, + {0.0056419}, + {0.1256612}, + {0.1527871}, + {0.2505389}, + {0.4183793}, + {0.1492843}, + {0.0056539}, + {0.0000481}}, + std::vector{5}, std::vector{5})}), + SlaterTypeAtom(36, std::vector{}), + SlaterTypeAtom( + 37, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Rb + * + * Etot=-2938.354897972 Ekin=2938.354900435 + */ + SlaterTypeAtomicShell( + 0, + std::vector{61.629682, 45.609573, 37.968851, 26.259916, + 15.906141, 15.901177, 8.802636, 5.631993, + 5.201952, 2.157946, 1.717872, 1.716577, + 0.481476, 0.250025, 0.138072}, + std::vector{1, 3, 1, 4, 2, 3, 4, 3, 2, 2, 3, 2, 2, 2, 2}, + std::vector>{ + {-0.0150512, 0.0464682, 0.0197355, 0.0066518, -0.0009842}, + {0.0224292, -0.0499546, -0.0216153, -0.0073321, 0.0010973}, + {0.9798815, -0.3953952, -0.1620217, -0.0547102, 0.0081028}, + {-0.0250764, 0.1073309, 0.0385223, 0.0117024, -0.0016040}, + {0.0672349, 0.7910330, 0.4339866, 0.1506536, -0.0223578}, + {-0.0275909, 0.1752496, 0.3482654, 0.1415211, -0.0216766}, + {-0.0036978, -0.0281660, -0.1788390, -0.0195187, + -0.0004641}, + {-0.0047748, -0.0501495, 0.4374275, -0.1853446, 0.0428085}, + {0.0107653, 0.1053812, -1.5144490, -0.7145223, 0.1123919}, + {-0.0002960, 0.0016869, 0.0074049, 1.0112855, -0.3718686}, + {-0.0001154, 0.0006514, 0.0032468, 0.0005534, -0.2045309}, + {0.0003552, -0.0020478, -0.0106815, 0.3298020, 0.2220577}, + {0.0000034, -0.0000175, -0.0000746, 0.0003326, 0.5596823}, + {-0.0000021, 0.0000105, 0.0000434, -0.0001714, 0.5195034}, + {0.0000008, -0.0000038, -0.0000155, 0.0000613, 0.0590673}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{56.312357, 46.213720, 27.400960, 21.896380, + 15.895409, 9.262586, 7.251847, 5.278655, + 1.702362, 1.505340, 0.570910, 0.138072}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, + std::vector>{ + {-0.0062682, -0.0041421, -0.0014323}, + {-0.0132316, -0.0086167, -0.0029817}, + {0.3382369, 0.1716350, 0.0554268}, + {0.4181467, 0.2023561, 0.0631884}, + {0.3133550, 0.3189967, 0.1177236}, + {0.0341586, -0.3328366, -0.1625820}, + {-0.0006541, -0.7087529, -0.2179102}, + {0.0004972, -0.2493203, -0.3569470}, + {0.0000622, 0.0045788, -0.5197016}, + {-0.0000914, -0.0072511, 1.6934874}, + {-0.0000003, 0.0000169, 0.0062741}, + {0.0000001, 0.0000007, 0.0001394}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{36.120235, 28.064432, 12.198814, 8.899858, + 7.156927, 5.245780, 3.674489, 2.119550, + 0.138072}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0013195}, + {0.0058029}, + {0.1606932}, + {0.1633238}, + {0.3038761}, + {0.3652525}, + {0.0936727}, + {0.0021795}, + {-0.0000003}}, + std::vector{5}, std::vector{5})}), + SlaterTypeAtom(38, std::vector{}), + SlaterTypeAtom( + 39, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Y + * + * Etot=-3331.683106745 Ekin=3331.683111301 + */ + SlaterTypeAtomicShell( + 0, + std::vector{65.578865, 48.619329, 40.255923, 28.236248, + 17.389229, 17.371817, 9.690120, 6.307218, + 5.892936, 2.969391, 2.631004, 1.851811, + 0.692974, 0.361680, 0.079350}, + std::vector{1, 3, 1, 4, 2, 3, 4, 3, 2, 2, 2, 2, 2, 1, 1}, + std::vector>{ + {-0.0182754, 0.0454548, -0.0193772, 0.0070922, -0.0016404}, + {0.0243727, -0.0480450, 0.0210051, -0.0077223, 0.0018058}, + {0.9790433, -0.3928103, 0.1631921, -0.0599715, 0.0140366}, + {-0.0266879, 0.1064778, -0.0359939, 0.0117869, -0.0023834}, + {0.0719088, 0.6999329, -0.3825725, 0.1422969, -0.0384671}, + {-0.0278726, 0.2565795, -0.3734493, 0.1619456, -0.0407286}, + {-0.0031684, -0.0368348, 0.2569323, -0.0464669, 0.0068044}, + {-0.0037266, -0.0587894, -0.1714163, -0.3649806, 0.1339473}, + {0.0090488, 0.1321206, 1.1670834, -0.5908750, 0.1408412}, + {-0.0001155, 0.0033798, -0.0119384, -0.9124118, -0.1480929}, + {0.0001078, -0.0029259, 0.0137110, 2.1367505, -0.0086859}, + {-0.0000130, 0.0003116, -0.0011536, 0.1475888, -0.5999492}, + {0.0000011, -0.0000271, 0.0001081, -0.0005864, 0.6069211}, + {-0.0000007, 0.0000173, -0.0000709, 0.0004481, 0.6250722}, + {0.0000000, -0.0000010, 0.0000041, -0.0000220, 0.0028749}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{48.700078, 42.737411, 27.358746, 19.556496, + 15.843922, 11.432235, 7.974166, 5.932445, + 2.295395, 1.841004, 1.116257, 0.517865, + 0.192877, 0.079350}, + std::vector{2, 3, 3, 2, 3, 3, 3, 3, 4, 2, 4, 3, 2, 2}, + std::vector>{ + {-0.0124540, 0.0168758, -0.0066349, 0.0010146}, + {-0.0161212, 0.0208868, -0.0081255, 0.0012440}, + {-0.1094917, 0.1110579, -0.0433734, 0.0066175}, + {0.9316712, -0.5058391, 0.1754897, -0.0264212}, + {0.2280771, -0.1510063, 0.0512243, -0.0075245}, + {0.0055852, 0.1775923, -0.1022261, 0.0157515}, + {0.0039026, 0.7067569, -0.2325234, 0.0351708}, + {-0.0008232, 0.2842479, -0.4365526, 0.0717711}, + {-0.0001255, -0.0029711, -0.2517369, 0.0291959}, + {0.0001908, 0.0063396, 1.4699018, -0.2529652}, + {0.0000164, 0.0000677, 0.0023821, 0.2172600}, + {-0.0000101, -0.0000524, 0.0013401, 0.4515458}, + {0.0000041, 0.0000239, -0.0005530, 0.4531274}, + {-0.0000012, -0.0000061, 0.0001216, 0.0591973}}, + std::vector{3, 3, 3, 1}, std::vector{3, 3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{41.573472, 31.385895, 13.106625, 12.420341, + 8.392388, 6.961804, 4.566537, 2.573134, + 1.539634, 0.923170, 0.533884, 0.079350}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0008979, -0.0001963}, + {0.0048905, -0.0010802}, + {0.1768026, -0.0412242}, + {0.0054093, -0.0102746}, + {0.5271644, -0.0965388}, + {0.2202650, -0.0770593}, + {0.1622557, -0.0304051}, + {0.0026656, 0.2790049}, + {0.0000865, 0.5038534}, + {-0.0000387, 0.3291778}, + {0.0000245, 0.0507976}, + {-0.0000007, 0.0006043}}, + std::vector{5, 1}, std::vector{5, 0})}), + SlaterTypeAtom( + 40, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Zr + * + * Etot=-3538.994497048 Ekin=3538.994505207 + */ + SlaterTypeAtomicShell( + 0, + std::vector{67.450497, 50.087841, 41.392563, 29.203784, + 18.041660, 18.037815, 10.118813, 6.735228, + 6.345881, 4.033866, 2.682391, 1.959441, + 0.685741, 0.366699, 0.186704}, + std::vector{1, 3, 1, 4, 2, 3, 4, 3, 2, 2, 2, 2, 2, 2, 1}, + std::vector>{ + {-0.0197051, 0.0452642, -0.0193672, 0.0072202, -0.0013063}, + {0.0251466, -0.0472109, 0.0207317, -0.0077793, 0.0014301}, + {0.9787454, -0.3920777, 0.1639758, -0.0614383, 0.0111611}, + {-0.0274623, 0.1059963, -0.0357500, 0.0117295, -0.0018523}, + {0.0744913, 0.6707022, -0.3660594, 0.1370423, -0.0253373}, + {-0.0287005, 0.2811478, -0.3790909, 0.1671284, -0.0318586}, + {-0.0030744, -0.0385862, 0.2790722, -0.0412189, -0.0009738}, + {-0.0031680, -0.0556716, -0.0169612, -0.4668059, 0.1262526}, + {0.0085295, 0.1355351, 0.9874193, -0.4789560, 0.0992254}, + {-0.0000634, 0.0012005, 0.0015454, -0.2084663, -0.0134847}, + {0.0000252, -0.0004107, 0.0044455, 1.3595031, -0.1736661}, + {-0.0000056, 0.0000800, -0.0003575, 0.1965534, -0.2657894}, + {0.0000002, -0.0000050, 0.0000420, 0.0002784, 0.4874538}, + {-0.0000001, 0.0000042, -0.0000335, 0.0000454, 0.4249767}, + {0.0000000, -0.0000024, 0.0000189, -0.0000393, 0.2309974}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{65.754581, 53.003930, 29.684560, 24.275120, + 17.824462, 11.572641, 8.371764, 6.151678, + 2.061198, 1.843327, 0.677908, 0.186704}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, + std::vector>{ + {-0.0030051, -0.0023612, -0.0010139}, + {-0.0072010, -0.0055707, -0.0023878}, + {0.3214929, 0.1701449, 0.0660290}, + {0.3844645, 0.1914235, 0.0715090}, + {0.3227414, 0.3291544, 0.1489441}, + {0.0615132, -0.2437134, -0.1672794}, + {0.0016671, -0.7618044, -0.2769802}, + {-0.0002697, -0.2794925, -0.4809022}, + {-0.0001622, 0.0040894, -0.7835793}, + {0.0001902, -0.0069743, 2.0272951}, + {0.0000087, 0.0000028, 0.0050135}, + {-0.0000017, 0.0000015, 0.0000241}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{43.336041, 32.711952, 14.125436, 12.762793, + 8.478264, 6.944099, 4.634623, 2.960983, + 1.857180, 1.129865, 0.668007, 0.186704}, + std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0008059, -0.0001893}, + {0.0044072, -0.0010483}, + {0.0821292, -0.0048241}, + {0.1100197, -0.0467264}, + {0.5690147, -0.1193854}, + {0.2165166, -0.0843227}, + {0.1095572, -0.0227410}, + {0.0030234, 0.2301344}, + {0.0000887, 0.4476480}, + {0.0000807, 0.3855142}, + {0.0000054, 0.1184603}, + {0.0000011, 0.0008638}}, + std::vector{5, 3}, std::vector{5, 0})}), + SlaterTypeAtom( + 41, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Nb + * + * Etot=-3753.57821457 Ekin=3753.578226707 + */ + SlaterTypeAtomicShell( + 0, + std::vector{69.512532, 51.614236, 42.515673, 30.184309, + 18.723442, 18.716561, 10.523020, 7.039269, + 6.671101, 3.877900, 2.886243, 2.110581, + 0.708176, 0.373352, 0.186523}, + std::vector{1, 3, 1, 4, 2, 3, 4, 3, 2, 2, 2, 2, 2, 2, 1}, + std::vector>{ + {-0.0205455, 0.0444095, -0.0190613, 0.0072548, -0.0012790}, + {0.0256215, -0.0463009, 0.0204248, -0.0078252, 0.0014018}, + {0.9780452, -0.3905523, 0.1643599, -0.0629156, 0.0111381}, + {-0.0282982, 0.1052952, -0.0352373, 0.0117639, -0.0018104}, + {0.0770330, 0.6398451, -0.3486597, 0.1318855, -0.0236862}, + {-0.0293059, 0.3067306, -0.3859970, 0.1727030, -0.0320344}, + {-0.0030107, -0.0429903, 0.3038131, -0.0455898, -0.0004446}, + {-0.0029777, -0.0574503, 0.0556090, -0.5549741, 0.1400280}, + {0.0082630, 0.1466040, 0.8846437, -0.4477064, 0.0886842}, + {-0.0000170, 0.0012885, 0.0024238, -0.2632190, -0.0183359}, + {0.0000100, -0.0006233, 0.0043749, 1.4044997, -0.1537283}, + {0.0000000, 0.0000966, -0.0001634, 0.2553177, -0.2690566}, + {-0.0000002, -0.0000043, 0.0000342, 0.0003490, 0.4770890}, + {0.0000003, 0.0000035, -0.0000270, -0.0000293, 0.4301772}, + {-0.0000002, -0.0000019, 0.0000150, 0.0000010, 0.2310141}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{63.780867, 52.162440, 30.371699, 24.649854, + 18.350796, 13.080766, 8.775199, 6.467897, + 2.204689, 1.967866, 0.739804, 0.186523}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, + std::vector>{ + {-0.0045591, -0.0036751, -0.0017471}, + {-0.0098892, -0.0078177, -0.0037126}, + {0.3242591, 0.1866532, 0.0804228}, + {0.3821090, 0.2068725, 0.0856723}, + {0.2756111, 0.3441840, 0.1775524}, + {0.1067299, -0.2546100, -0.2024140}, + {0.0026266, -0.7715525, -0.2902968}, + {-0.0003100, -0.2972796, -0.5140535}, + {-0.0000747, 0.0047976, -0.7846228}, + {0.0000724, -0.0082080, 2.0491495}, + {0.0000040, -0.0000033, 0.0048972}, + {-0.0000007, 0.0000025, 0.0000504}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{44.354547, 33.570462, 15.734639, 13.220427, + 8.597817, 7.171274, 4.931586, 2.978717, + 1.889005, 1.179953, 0.726010, 0.186523}, + std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0007886, -0.0002121}, + {0.0042106, -0.0011547}, + {0.0306833, -0.0003048}, + {0.1788440, -0.0597304}, + {0.5782014, -0.1395082}, + {0.1831509, -0.0973164}, + {0.1112117, 0.0009345}, + {0.0025507, 0.3030998}, + {0.0001239, 0.4631073}, + {0.0000291, 0.3235849}, + {0.0000159, 0.0737649}, + {-0.0000005, 0.0002410}}, + std::vector{5, 4}, std::vector{5, 0})}), + SlaterTypeAtom( + 42, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Mo + * + * Etot=-3975.526266257 Ekin=3975.526282579 + */ + SlaterTypeAtomicShell( + 0, + std::vector{72.171260, 53.282680, 43.695075, 31.308097, + 19.520212, 19.511167, 11.093926, 7.889569, + 7.662932, 6.021759, 2.932198, 2.127438, + 0.728567, 0.379287, 0.185662}, + std::vector{1, 3, 1, 4, 2, 3, 4, 3, 2, 2, 2, 2, 2, 2, 1}, + std::vector>{ + {-0.0213710, 0.0421866, -0.0181415, 0.0070173, -0.0011926}, + {0.0267711, -0.0455240, 0.0201565, -0.0078732, 0.0013757}, + {0.9761296, -0.3864815, 0.1635538, -0.0637235, 0.0108980}, + {-0.0293565, 0.1020802, -0.0336357, 0.0110641, -0.0014516}, + {0.0810435, 0.5941859, -0.3162384, 0.1185503, -0.0198315}, + {-0.0308380, 0.3437923, -0.3881068, 0.1757280, -0.0318419}, + {-0.0032777, -0.0447979, 0.2936241, -0.0254055, -0.0136830}, + {-0.0012007, -0.0377410, 0.3147814, -0.4567790, 0.1474970}, + {0.0078045, 0.1431093, 0.4532044, 0.1472042, -0.0012754}, + {-0.0006231, -0.0012863, 0.1720172, -0.8237343, 0.0833306}, + {0.0000261, -0.0000459, 0.0044871, 1.3457781, -0.2205734}, + {-0.0000075, -0.0000176, -0.0002503, 0.1807776, -0.2000181}, + {0.0000005, 0.0000004, 0.0000391, 0.0001479, 0.4642576}, + {-0.0000004, -0.0000002, -0.0000308, 0.0000492, 0.4373041}, + {0.0000002, 0.0000001, 0.0000170, -0.0000363, 0.2335787}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{65.418449, 53.871421, 32.139412, 25.948942, + 19.316894, 13.511969, 9.137267, 6.780455, + 2.368037, 2.109289, 0.851790, 0.185662}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, + std::vector>{ + {-0.0058081, -0.0042985, -0.0020736}, + {-0.0118127, -0.0086949, -0.0041973}, + {0.3049834, 0.1688305, 0.0740938}, + {0.3639126, 0.1844057, 0.0767276}, + {0.2956090, 0.3179430, 0.1666213}, + {0.1275620, -0.1740115, -0.1686733}, + {0.0017506, -0.7720077, -0.2941074}, + {-0.0000057, -0.3098511, -0.5462047}, + {0.0000386, 0.0061042, -0.7423118}, + {-0.0000898, -0.0103714, 2.0297033}, + {0.0000004, -0.0000169, 0.0058845}, + {-0.0000001, 0.0000039, 0.0000907}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{45.537869, 34.510321, 17.073392, 14.023118, + 8.876223, 7.317837, 4.989926, 3.040713, + 1.947284, 1.238428, 0.779653, 0.185662}, + std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0007861, -0.0002362}, + {0.0041804, -0.0012839}, + {0.0090645, 0.0038317}, + {0.1920552, -0.0644005}, + {0.6094473, -0.1656614}, + {0.1876679, -0.1183450}, + {0.0819115, 0.0396706}, + {0.0014811, 0.3553647}, + {0.0001400, 0.4636800}, + {-0.0000559, 0.2782379}, + {0.0000104, 0.0465181}, + {-0.0000008, 0.0001190}}, + std::vector{5, 5}, std::vector{5, 0})}), + SlaterTypeAtom( + 43, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Tc + * + * Etot=-4204.764629736 Ekin=4204.764637773 + */ + SlaterTypeAtomicShell( + 0, + std::vector{75.312699, 55.705916, 45.130608, 32.948324, + 20.612275, 20.612017, 9.748223, 7.509306, + 7.509229, 3.928282, 3.511620, 2.441652, + 0.754281, 0.391683, 0.191237}, + std::vector{1, 3, 1, 4, 2, 3, 3, 3, 2, 4, 2, 2, 2, 2, 1}, + std::vector>{ + {0.0243485, 0.0389377, -0.0168266, 0.0065729, -0.0011148}, + {-0.0289138, -0.0416455, 0.0185653, -0.0073903, 0.0012723}, + {-0.9712891, -0.3776308, 0.1607656, -0.0636049, 0.0108514}, + {0.0348639, 0.0982839, -0.0333496, 0.0102854, -0.0015012}, + {-0.0971986, 0.4888660, -0.1994818, 0.0865790, -0.0159968}, + {0.0375744, 0.4036611, -0.3510232, 0.1717656, -0.0312503}, + {0.0117379, -0.2096826, 1.0830379, -0.2518218, 0.0276461}, + {0.0038239, -0.0870840, 0.3951767, -0.7946260, 0.1691449}, + {-0.0192551, 0.3813834, -0.3374335, -0.1494111, 0.0397904}, + {-0.0000663, -0.0006892, 0.0004232, 0.1703339, 0.0105701}, + {0.0000505, 0.0021103, 0.0051256, 0.9448810, -0.1241593}, + {0.0000486, 0.0001057, 0.0003456, 0.4570704, -0.3172773}, + {-0.0000020, 0.0000007, 0.0000229, 0.0006257, 0.4641094}, + {0.0000017, -0.0000014, -0.0000169, -0.0002252, 0.4343993}, + {-0.0000010, 0.0000009, 0.0000092, 0.0001026, 0.2330159}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{67.176031, 55.690402, 33.823668, 27.242414, + 20.253084, 13.943172, 9.485245, 7.076767, + 2.531225, 2.252153, 0.965516, 0.191237}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, + std::vector>{ + {-0.0066817, -0.0047041, -0.0022851}, + {-0.0128774, -0.0090929, -0.0044197}, + {0.2885507, 0.1550686, 0.0689589}, + {0.3455475, 0.1665313, 0.0696676}, + {0.3138828, 0.2998679, 0.1580529}, + {0.1461839, -0.1118537, -0.1406968}, + {0.0007761, -0.7756982, -0.3016106}, + {0.0003568, -0.3172883, -0.5749762}, + {0.0001805, 0.0072250, -0.7069047}, + {-0.0002915, -0.0122801, 2.0163096}, + {-0.0000045, -0.0000327, 0.0079077}, + {0.0000004, 0.0000048, 0.0000933}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{46.021191, 35.133830, 18.569919, 14.659353, + 9.176789, 7.572081, 5.242938, 3.147052, + 1.997374, 1.264586, 0.796743, 0.191237}, + std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0008472, -0.0002818}, + {0.0043093, -0.0014661}, + {0.0004270, 0.0050921}, + {0.1955331, -0.0665411}, + {0.6242047, -0.1848279}, + {0.1788231, -0.1371490}, + {0.0772024, 0.0724655}, + {0.0018975, 0.3989416}, + {0.0001273, 0.4524227}, + {0.0000808, 0.2492072}, + {0.0000100, 0.0389424}, + {0.0000000, 0.0000978}}, + std::vector{5, 5}, std::vector{5, 1})}), + SlaterTypeAtom( + 44, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ru + * + * Etot=-4441.528474293 Ekin=4441.528480802 + */ + SlaterTypeAtomicShell( + 0, + std::vector{77.746812, 57.466455, 46.317218, 34.073622, + 21.312636, 21.306721, 10.096369, 7.857654, + 7.824953, 4.120062, 3.846079, 2.552612, + 0.778953, 0.401619, 0.194084}, + std::vector{1, 3, 1, 4, 3, 2, 3, 2, 3, 4, 2, 2, 2, 2, 1}, + std::vector>{ + {-0.0249567, 0.0375532, -0.0163027, 0.0064550, -0.0010772}, + {0.0293870, -0.0403412, 0.0180662, -0.0072952, 0.0012357}, + {0.9692208, -0.3746753, 0.1604227, -0.0643758, 0.0108076}, + {-0.0368136, 0.0972223, -0.0334736, 0.0104956, -0.0015153}, + {-0.0404947, 0.4241115, -0.3513257, 0.1739301, -0.0311278}, + {0.1035393, 0.4589601, -0.1792372, 0.0793509, -0.0145206}, + {-0.0131046, -0.2222370, 1.1389994, -0.2630109, 0.0280405}, + {0.0210085, 0.3983462, -0.4394253, -0.1153945, 0.0334452}, + {-0.0036563, -0.0834676, 0.4254046, -0.8640296, 0.1807073}, + {0.0001132, -0.0001999, 0.0002073, 0.2230730, 0.0019753}, + {-0.0001346, 0.0014298, 0.0067860, 0.9198180, -0.1254160}, + {-0.0000789, -0.0001209, 0.0006844, 0.4790080, -0.3078610}, + {0.0000030, 0.0000089, 0.0000166, 0.0006417, 0.4582059}, + {-0.0000026, -0.0000084, -0.0000115, -0.0002401, 0.4378864}, + {0.0000015, 0.0000048, 0.0000062, 0.0001101, 0.2339459}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{68.938264, 57.610608, 36.267946, 28.920214, + 21.287857, 14.267432, 9.883781, 7.431783, + 2.641987, 2.349342, 0.987970, 0.194084}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, + std::vector>{ + {-0.0091106, -0.0058719, -0.0029117}, + {-0.0162705, -0.0106090, -0.0052860}, + {0.2685516, 0.1385858, 0.0626349}, + {0.3268001, 0.1488179, 0.0618999}, + {0.3457456, 0.2822395, 0.1498222}, + {0.1603924, -0.0441081, -0.1103729}, + {-0.0007972, -0.7623887, -0.2902504}, + {0.0009163, -0.3433060, -0.6087395}, + {0.0003552, 0.0094050, -0.7374328}, + {-0.0005383, -0.0156048, 2.0544390}, + {-0.0000094, -0.0000681, 0.0069511}, + {0.0000009, 0.0000080, 0.0000801}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{46.539696, 35.746927, 20.071778, 15.306154, + 9.535520, 7.866816, 5.498039, 3.241090, + 2.034099, 1.282084, 0.806257, 0.194084}, + std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0009267, -0.0003483}, + {0.0045099, -0.0017471}, + {-0.0038084, 0.0061416}, + {0.1911556, -0.0673912}, + {0.6343085, -0.2017240}, + {0.1782613, -0.1590119}, + {0.0728860, 0.1079659}, + {0.0026223, 0.4395264}, + {-0.0001145, 0.4450001}, + {0.0002681, 0.2184439}, + {-0.0000275, 0.0268344}, + {0.0000025, 0.0000770}}, + std::vector{5, 5}, std::vector{5, 2})}), + SlaterTypeAtom( + 45, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Rh + * + * Etot=-4685.875577988 Ekin=4685.875593411 + */ + SlaterTypeAtomicShell( + 0, + std::vector{80.746947, 59.354316, 47.521316, 35.255376, + 22.085628, 22.040298, 10.532538, 8.319295, + 8.317816, 3.782996, 3.488047, 2.586704, + 0.801327, 0.410571, 0.196115}, + std::vector{1, 3, 1, 4, 2, 3, 3, 3, 2, 3, 2, 2, 2, 2, 1}, + std::vector>{ + {0.0249308, 0.0352552, -0.0153756, 0.0061406, -0.0010037}, + {-0.0300468, -0.0392582, 0.0176636, -0.0073049, 0.0012066}, + {-0.9660031, -0.3702798, 0.1594030, -0.0647284, 0.0106503}, + {0.0389095, 0.0955393, -0.0333553, 0.0095065, -0.0013597}, + {-0.1100813, 0.4237072, -0.1553145, 0.0734671, -0.0133213}, + {0.0434788, 0.4485033, -0.3511671, 0.1810363, -0.0317175}, + {0.0151440, -0.2276666, 1.1387312, -0.1986703, 0.0131135}, + {0.0033839, -0.0781996, 0.4996869, -0.9021562, 0.1900746}, + {-0.0238249, 0.4102479, -0.5420463, -0.0531724, 0.0274542}, + {-0.0005967, 0.0011019, -0.0152188, 0.1711020, 0.0219766}, + {0.0007329, -0.0009610, 0.0290534, 1.0069678, -0.1865375}, + {0.0001401, -0.0004443, 0.0021355, 0.3374239, -0.2478489}, + {-0.0000057, 0.0000196, -0.0000414, 0.0013532, 0.4516593}, + {0.0000048, -0.0000170, 0.0000368, -0.0008799, 0.4405954}, + {-0.0000027, 0.0000094, -0.0000204, 0.0004673, 0.2365605}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{70.895846, 59.464825, 37.952202, 30.130460, + 22.069759, 14.698635, 10.218985, 7.728522, + 2.814291, 2.497050, 1.130890, 0.196115}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, + std::vector>{ + {-0.0100931, -0.0062797, -0.0031093}, + {-0.0174432, -0.0110075, -0.0054710}, + {0.2584297, 0.1312870, 0.0598976}, + {0.3175271, 0.1420873, 0.0598544}, + {0.3567559, 0.2739032, 0.1457256}, + {0.1710861, -0.0109785, -0.0952235}, + {-0.0014847, -0.7647787, -0.2946978}, + {0.0011795, -0.3482456, -0.6331595}, + {0.0004688, 0.0113424, -0.6868323}, + {-0.0007045, -0.0187208, 2.0226641}, + {-0.0000129, -0.0000925, 0.0097665}, + {0.0000009, 0.0000079, 0.0000986}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{47.023018, 36.370436, 21.568305, 15.802277, + 9.789646, 8.085587, 5.751051, 3.321060, + 2.081540, 1.311344, 0.823347, 0.196115}, + std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0010334, -0.0004322}, + {0.0048355, -0.0020821}, + {-0.0053856, 0.0063723}, + {0.1918578, -0.0691395}, + {0.6488541, -0.2239874}, + {0.1633596, -0.1872743}, + {0.0704605, 0.1633227}, + {0.0025276, 0.4692730}, + {0.0000909, 0.4294401}, + {0.0002621, 0.1966616}, + {-0.0000108, 0.0188897}, + {0.0000015, 0.0001237}}, + std::vector{5, 5}, std::vector{5, 3})}), + SlaterTypeAtom( + 46, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Pd + * + * Etot=-4937.891539113 Ekin=4937.891549244 + */ + SlaterTypeAtomicShell( + 0, + std::vector{82.981122, 60.747521, 48.682686, 36.184851, + 22.659076, 22.631895, 10.854225, 8.701432, + 8.695647, 4.273868, 3.566041, 2.662568, + 0.820846, 0.418647, 0.197622}, + std::vector{1, 3, 1, 4, 2, 3, 3, 3, 2, 3, 2, 2, 2, 2, 1}, + std::vector>{ + {0.0256355, 0.0349496, -0.0153231, 0.0062041, -0.0009856}, + {-0.0312533, -0.0397232, 0.0179098, -0.0073693, 0.0012189}, + {-0.9650744, -0.3695798, 0.1599679, -0.0657128, 0.0105606}, + {0.0388574, 0.0943704, -0.0336988, 0.0110971, -0.0012174}, + {-0.1114253, 0.4161477, -0.1478567, 0.0684864, -0.0132458}, + {0.0453052, 0.4544307, -0.3499105, 0.1770565, -0.0321820}, + {0.0185098, -0.2255012, 1.1587544, -0.2191196, -0.0010872}, + {0.0017076, -0.0649154, 0.4882484, -0.9055084, 0.2032059}, + {-0.0274118, 0.4013997, -0.5868246, 0.0241755, 0.0317535}, + {-0.0030933, 0.0073839, -0.0734838, 0.2831394, 0.0363421}, + {0.0044358, -0.0105759, 0.1191386, 0.8326612, -0.2283255}, + {-0.0002481, 0.0005491, -0.0088652, 0.3604849, -0.2143572}, + {-0.0000004, 0.0000011, 0.0002009, -0.0000912, 0.4440534}, + {0.0000011, -0.0000026, -0.0001583, 0.0003483, 0.4434227}, + {-0.0000007, 0.0000017, 0.0000853, -0.0002145, 0.2392182}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{72.763428, 61.391085, 40.145578, 31.547867, + 22.930719, 15.129838, 10.566692, 8.033038, + 2.981817, 2.638560, 1.257041, 0.197622}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, + std::vector>{ + {-0.0124528, 0.0073801, -0.0036557}, + {-0.0204308, 0.0123087, -0.0061225}, + {0.2473892, -0.1233963, 0.0568696}, + {0.3070254, -0.1344744, 0.0571029}, + {0.3701758, -0.2646510, 0.1409789}, + {0.1849301, -0.0264869, -0.0775629}, + {-0.0026556, 0.7648512, -0.2963976}, + {0.0016899, 0.3562503, -0.6571356}, + {0.0006865, -0.0135288, -0.6477896}, + {-0.0010108, 0.0221899, 1.9985808}, + {-0.0000196, 0.0001089, 0.0127375}, + {0.0000011, -0.0000075, 0.0001049}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{48.846187, 37.689441, 21.043128, 16.505499, + 10.228470, 8.492879, 5.949300, 3.510037, + 2.202995, 1.383750, 0.834115, 0.197622}, + std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0009253, -0.0003752}, + {0.0044159, -0.0018337}, + {-0.0093387, 0.0091133}, + {0.1851618, -0.0712230}, + {0.6490813, -0.2284375}, + {0.1735437, -0.1878176}, + {0.0697387, 0.1557415}, + {0.0024666, 0.4735653}, + {0.0003901, 0.4293688}, + {0.0003290, 0.1971706}, + {0.0000017, 0.0159927}, + {0.0000012, 0.0000088}}, + std::vector{5, 5}, std::vector{5, 4})}), + SlaterTypeAtom( + 47, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ag + * + * Etot=-5197.700044872 Ekin=5197.700026196 + */ + SlaterTypeAtomicShell( + 0, + std::vector{85.305163, 62.457007, 49.871615, 37.263502, + 23.304987, 23.300356, 11.212479, 9.082031, + 9.080096, 4.377027, 3.715784, 2.779019, + 0.834783, 0.423437, 0.198185}, + std::vector{1, 3, 1, 4, 2, 3, 3, 3, 2, 3, 2, 2, 2, 2, 1}, + std::vector>{ + {0.0261989, 0.0341466, -0.0150339, 0.0061338, -0.0009487}, + {-0.0316693, -0.0387649, 0.0175584, -0.0073302, 0.0011755}, + {-0.9632641, -0.3675893, 0.1598928, -0.0662984, 0.0103698}, + {0.0405890, 0.0937391, -0.0338235, 0.0107782, -0.0011878}, + {-0.1172765, 0.3954179, -0.1334891, 0.0647595, -0.0122262}, + {0.0481683, 0.4666085, -0.3497599, 0.1811337, -0.0317595}, + {0.0194031, -0.2327256, 1.1679093, -0.1737942, -0.0084512}, + {0.0013776, -0.0585706, 0.5149004, -0.9750295, 0.2089403}, + {-0.0283156, 0.4100650, -0.6401066, 0.0303302, 0.0268111}, + {-0.0025520, 0.0081263, -0.0758651, 0.2554751, 0.0304144}, + {0.0036396, -0.0117235, 0.1234893, 0.8568292, -0.2088598}, + {-0.0000997, 0.0003247, -0.0062150, 0.3758082, -0.2142774}, + {-0.0000040, 0.0000101, 0.0000887, 0.0005078, 0.4388684}, + {0.0000039, -0.0000101, -0.0000639, -0.0001938, 0.4449586}, + {-0.0000022, 0.0000057, 0.0000335, 0.0000867, 0.2404329}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{74.591010, 63.110483, 41.631608, 32.619766, + 23.644933, 15.561041, 10.856753, 8.298135, + 3.285426, 2.874497, 1.568455, 0.198185}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, + std::vector>{ + {-0.0132066, 0.0077084, -0.0038137}, + {-0.0211610, 0.0125691, -0.0062385}, + {0.2417236, -0.1197779, 0.0555796}, + {0.3009280, -0.1308100, 0.0562085}, + {0.3745840, -0.2602839, 0.1388556}, + {0.1937223, -0.0460055, -0.0692409}, + {-0.0035221, 0.7784882, -0.3086829}, + {0.0022412, 0.3450066, -0.6779652}, + {0.0010867, -0.0182846, -0.4945313}, + {-0.0015705, 0.0295942, 1.8641590}, + {-0.0000259, 0.0000310, 0.0315468}, + {0.0000008, -0.0000034, 0.0001466}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{49.287101, 38.264876, 21.633892, 17.358427, + 10.665363, 8.921103, 6.286586, 3.679086, + 2.279635, 1.433397, 0.878640, 0.198185}, + std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0010660, -0.0004589}, + {0.0049044, -0.0021654}, + {-0.0189552, 0.0140526}, + {0.1824962, -0.0739593}, + {0.6487021, -0.2340320}, + {0.1739498, -0.1946674}, + {0.0797947, 0.1536644}, + {0.0018546, 0.4946313}, + {-0.0001029, 0.4322613}, + {0.0000504, 0.1799179}, + {-0.0000127, 0.0135599}, + {0.0000007, 0.0000354}}, + std::vector{5, 5}, std::vector{5, 5})}), + SlaterTypeAtom(48, std::vector{}), + SlaterTypeAtom( + 49, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for In + * + * Etot=-5740.175135526 Ekin=5740.175132802 + */ + SlaterTypeAtomicShell( + 0, + std::vector{93.002524, 66.567623, 51.788992, 33.585927, + 24.979585, 24.848421, 15.425961, 11.634093, + 9.743264, 4.673739, 3.845632, 2.839156, + 1.128559, 0.694271, 0.206907}, + std::vector{1, 3, 1, 3, 3, 2, 2, 3, 3, 3, 2, 2, 2, 2, 1}, + std::vector>{ + {-0.0136331, -0.0137526, -0.0070897, 0.0033862, -0.0009792}, + {0.0201676, 0.0186650, 0.0099868, -0.0048606, 0.0014548}, + {0.9432129, 0.3270770, 0.1457824, -0.0632856, 0.0165804}, + {-0.1274000, -0.2783703, -0.1021796, 0.0335642, -0.0058906}, + {-0.0768179, -0.5293806, -0.3449057, 0.1803808, -0.0522405}, + {0.2443424, -0.0425397, 0.0281979, 0.0075567, -0.0085042}, + {0.0091827, -0.2375412, -0.3404917, 0.0695759, 0.0041360}, + {-0.0027588, 0.0431033, 0.9149678, -0.1568576, 0.0020087}, + {0.0018663, -0.0351150, 0.2893303, -0.9937052, 0.3736605}, + {0.0010504, -0.0268889, -0.1928670, 0.3577930, 0.0539584}, + {-0.0015629, 0.0391641, 0.2975982, 0.9446220, -0.3724439}, + {0.0001430, -0.0031227, -0.0276010, 0.1809834, -0.4171006}, + {-0.0000063, 0.0000755, 0.0011649, -0.0022642, 0.8159567}, + {0.0000029, -0.0000278, -0.0005256, 0.0012266, 0.3900812}, + {-0.0000006, 0.0000043, 0.0000970, -0.0002209, 0.0065491}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{60.694232, 53.463933, 35.070087, 24.998843, + 20.280370, 11.448377, 9.049896, 4.240247, + 3.537174, 2.545946, 1.284620, 0.622346, + 0.345918, 0.206907}, + std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2, 2}, + std::vector>{ + {0.0152730, 0.0281523, -0.0193177, 0.0034570}, + {0.0184303, 0.0329492, -0.0224288, 0.0040055}, + {0.1062307, 0.1554702, -0.1052887, 0.0188183}, + {-0.9457889, -0.6259674, 0.3178870, -0.0533416}, + {-0.2172463, -0.1034032, -0.0060455, 0.0041435}, + {-0.0023621, 0.7790752, -0.3014483, 0.0465130}, + {-0.0013043, 0.3166823, -0.6886549, 0.1377247}, + {-0.0026943, -0.0937828, 0.0725038, 0.0425998}, + {0.0037452, 0.1438543, 1.1050416, -0.2226286}, + {-0.0000888, -0.0089575, 0.2402464, -0.1571558}, + {-0.0000184, 0.0003006, 0.0017357, 0.1844677}, + {0.0000175, -0.0001943, -0.0000395, 0.5613938}, + {-0.0000093, 0.0000845, 0.0000661, 0.3513951}, + {0.0000031, -0.0000263, -0.0000098, 0.0282851}}, + std::vector{3, 3, 3, 2}, std::vector{3, 3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{53.933298, 41.326188, 20.719616, 19.105212, + 11.620626, 8.696235, 6.701076, 4.157477, + 2.726803, 1.795842, 0.878993, 0.206907}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0007767, -0.0003690}, + {0.0039130, -0.0019110}, + {-0.0926586, 0.0680920}, + {0.2426822, -0.1347461}, + {0.5017912, -0.1106508}, + {0.3388667, -0.3419774}, + {0.0614034, 0.1446935}, + {0.0022610, 0.4883661}, + {-0.0002587, 0.4795704}, + {0.0000707, 0.1361193}, + {-0.0000133, 0.0027374}, + {0.0000009, 0.0000421}}, + std::vector{5, 5}, std::vector{5, 5})}), + SlaterTypeAtom( + 50, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Sn + * + * Etot=-6022.972651014 Ekin=6022.972630571 + */ + SlaterTypeAtomicShell( + 0, + std::vector{94.900535, 68.137341, 52.948296, 34.761265, + 26.007709, 25.949436, 16.903961, 11.858400, + 10.176580, 4.868171, 4.006024, 3.039834, + 1.301440, 0.827032, 0.348192}, + std::vector{1, 3, 1, 3, 3, 2, 2, 3, 3, 3, 2, 2, 2, 2, 1}, + std::vector>{ + {-0.0138183, -0.0132508, -0.0068447, 0.0033716, -0.0010673}, + {0.0198562, 0.0175628, 0.0094001, -0.0047286, 0.0015475}, + {0.9410948, 0.3254143, 0.1455764, -0.0641719, 0.0182540}, + {-0.1279953, -0.2638608, -0.0986014, 0.0317580, -0.0057559}, + {-0.0749505, -0.5191222, -0.3136082, 0.1690211, -0.0541201}, + {0.2451754, 0.0125773, 0.0779480, -0.0128240, -0.0043821}, + {0.0097245, -0.3041022, -0.4121925, 0.1143258, -0.0086787}, + {-0.0023458, 0.0293897, 0.8990223, -0.0910092, -0.0217629}, + {0.0017831, -0.0262384, 0.2807362, -1.0320301, 0.4226436}, + {0.0009141, -0.0176844, -0.2110214, 0.5271259, 0.0160398}, + {-0.0013809, 0.0263304, 0.3343813, 0.7176434, -0.2702319}, + {0.0001422, -0.0024133, -0.0364427, 0.2118723, -0.5787906}, + {-0.0000059, 0.0000485, 0.0015625, -0.0032956, 0.7888065}, + {0.0000029, -0.0000167, -0.0007899, 0.0021796, 0.4667013}, + {-0.0000008, 0.0000031, 0.0002104, -0.0005747, 0.0108722}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{61.557331, 54.446852, 35.958273, 25.603693, + 20.785282, 11.749263, 9.457270, 4.402498, + 3.621333, 2.448783, 1.797727, 0.963211, + 0.565190, 0.348192}, + std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2, 2}, + std::vector>{ + {0.0158245, 0.0274683, -0.0191676, 0.0044471}, + {0.0183766, 0.0309618, -0.0214240, 0.0049585}, + {0.1048576, 0.1465037, -0.1009453, 0.0233928}, + {-0.9423005, -0.6138386, 0.3153120, -0.0680307}, + {-0.2202437, -0.1130942, -0.0001419, 0.0045469}, + {-0.0016597, 0.7732700, -0.2781282, 0.0530937}, + {-0.0022566, 0.3093412, -0.7070862, 0.1847434}, + {-0.0043002, -0.1387519, 0.1650614, 0.0459218}, + {0.0058319, 0.2084323, 1.1062552, -0.2893138}, + {-0.0001775, -0.0168521, 0.1389558, -0.2777657}, + {-0.0000665, 0.0022398, -0.0039361, 0.0281210}, + {0.0000615, -0.0008740, 0.0027254, 0.6083342}, + {-0.0000261, 0.0002544, -0.0007383, 0.4959805}, + {0.0000073, -0.0000603, 0.0001407, 0.0416434}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{55.822411, 42.711782, 22.202820, 18.939736, + 11.836843, 9.058130, 7.334322, 4.348937, + 2.914349, 1.946943, 1.009402, 0.348192}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0006748, -0.0003516}, + {0.0034267, -0.0018448}, + {-0.0229624, 0.0255010}, + {0.1790588, -0.0983034}, + {0.5136533, -0.1023303}, + {0.2881761, -0.3928070}, + {0.0922255, 0.1654587}, + {0.0034229, 0.5107462}, + {-0.0006622, 0.4847946}, + {0.0001708, 0.1134103}, + {-0.0000326, 0.0030447}, + {0.0000041, 0.0000335}}, + std::vector{5, 5}, std::vector{5, 5})}), + SlaterTypeAtom( + 51, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Sb + * + * Etot=-6313.481511833 Ekin=6313.481503701 + */ + SlaterTypeAtomicShell( + 0, + std::vector{96.798546, 69.652001, 54.100312, 35.654960, + 26.659081, 26.648000, 17.135996, 12.212107, + 10.809756, 5.084521, 4.177670, 3.294303, + 1.426771, 0.923016, 0.380412}, + std::vector{1, 3, 1, 3, 3, 2, 2, 3, 3, 3, 2, 2, 2, 2, 1}, + std::vector>{ + {-0.0141928, -0.0131150, -0.0067904, 0.0034078, -0.0011473}, + {0.0199444, 0.0171203, 0.0091802, -0.0047097, 0.0016323}, + {0.9397293, 0.3247224, 0.1458471, -0.0651759, 0.0198790}, + {-0.1306681, -0.2613933, -0.0987088, 0.0320631, -0.0065341}, + {-0.0764538, -0.5284025, -0.3150808, 0.1721080, -0.0588917}, + {0.2502062, 0.0203516, 0.0839064, -0.0157034, -0.0034135}, + {0.0106821, -0.3073575, -0.4307024, 0.1309100, -0.0141908}, + {-0.0037390, 0.0451257, 0.8336697, 0.1256863, -0.1177532}, + {0.0030187, -0.0392193, 0.3368850, -1.1840399, 0.5239394}, + {0.0012667, -0.0195442, -0.2495807, 0.7808821, -0.0559575}, + {-0.0019415, 0.0298046, 0.4083330, 0.3228149, -0.0485069}, + {0.0002286, -0.0033016, -0.0543641, 0.2950699, -0.8008331}, + {-0.0000047, 0.0000268, 0.0016560, -0.0034688, 0.8565773}, + {0.0000018, -0.0000027, -0.0007845, 0.0024001, 0.4478187}, + {-0.0000004, -0.0000013, 0.0001823, -0.0005461, 0.0095344}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{63.108478, 55.799187, 36.824657, 26.158874, + 21.264468, 12.079975, 10.066493, 4.665185, + 3.822874, 2.819023, 1.833682, 1.026448, + 0.607960, 0.380412}, + std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2, 2}, + std::vector>{ + {0.0152445, 0.0261096, -0.0188258, 0.0050029}, + {0.0177389, 0.0295452, -0.0211213, 0.0056006}, + {0.1013657, 0.1398144, -0.0994919, 0.0264012}, + {-0.9372823, -0.6061088, 0.3189534, -0.0783335}, + {-0.2210263, -0.1206951, 0.0059632, 0.0042643}, + {-0.0005558, 0.7299127, -0.1863522, 0.0335532}, + {-0.0034130, 0.3275341, -0.7442138, 0.2248847}, + {-0.0052029, -0.1989825, 0.4156953, 0.0048074}, + {0.0072537, 0.3077075, 0.7229491, -0.1874018}, + {-0.0004024, -0.0324281, 0.2244747, -0.3902175}, + {-0.0000713, 0.0022473, -0.0010878, 0.1076938}, + {0.0000724, -0.0011699, 0.0025321, 0.6266632}, + {-0.0000300, 0.0003343, -0.0003806, 0.4263521}, + {0.0000083, -0.0000806, 0.0001414, 0.0338499}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 1}), + SlaterTypeAtomicShell( + 2, + std::vector{57.719626, 44.051548, 23.600649, 19.719256, + 12.226480, 9.309346, 7.533815, 4.424274, + 3.010951, 1.978292, 1.023030, 0.380412}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0006751, -0.0003863}, + {0.0035203, -0.0020750}, + {-0.0240347, 0.0241934}, + {0.1709648, -0.0946237}, + {0.5229215, -0.1144670}, + {0.2932485, -0.4164377}, + {0.0860199, 0.1919972}, + {0.0027357, 0.5592006}, + {-0.0005220, 0.4649712}, + {0.0000965, 0.0739717}, + {-0.0000228, 0.0014905}, + {0.0000030, 0.0001087}}, + std::vector{5, 5}, std::vector{5, 5})}), + SlaterTypeAtom( + 52, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Te + * + * Etot=-6611.827941644 Ekin=6611.827930431 + */ + SlaterTypeAtomicShell( + 0, + std::vector{98.696557, 71.109902, 55.203765, 36.413466, + 27.185358, 27.176295, 17.146329, 12.624989, + 11.500387, 5.338931, 4.354008, 3.598887, + 1.543469, 1.014789, 0.439220}, + std::vector{1, 3, 1, 3, 3, 2, 2, 3, 3, 3, 2, 2, 2, 2, 1}, + std::vector>{ + {-0.0143932, -0.0130455, -0.0067416, 0.0033951, -0.0012193}, + {0.0199657, 0.0168675, 0.0090121, -0.0046249, 0.0017158}, + {0.9392786, 0.3246354, 0.1463100, -0.0661231, 0.0212964}, + {-0.1323231, -0.2635481, -0.1010178, 0.0342491, -0.0072532}, + {-0.0782091, -0.5381882, -0.3224378, 0.1775261, -0.0647529}, + {0.2537162, 0.0167374, 0.0817764, -0.0157055, -0.0046540}, + {0.0113479, -0.2978286, -0.4403559, 0.1459397, -0.0151956}, + {-0.0058402, 0.0749923, 0.7030322, 0.4593905, -0.2893801}, + {0.0047792, -0.0640411, 0.4583352, -1.4349070, 0.6897869}, + {0.0014140, -0.0224189, -0.3030897, 1.0804712, -0.1251484}, + {-0.0023001, 0.0361803, 0.5285607, -0.2525433, 0.3129503}, + {0.0003876, -0.0057986, -0.0986951, 0.4958316, -1.1398850}, + {-0.0000054, 0.0000280, 0.0020354, -0.0043522, 0.8986827}, + {0.0000022, -0.0000018, -0.0009962, 0.0032828, 0.4421499}, + {-0.0000005, -0.0000020, 0.0002393, -0.0007839, 0.0094548}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{64.685899, 57.184474, 37.739300, 26.741405, + 21.741953, 12.398140, 10.781732, 4.928817, + 3.986007, 3.099862, 2.193439, 1.200562, + 0.704625, 0.439220}, + std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2, 2}, + std::vector>{ + {0.0151440, 0.0250414, -0.0185982, 0.0055130}, + {0.0176003, 0.0283638, -0.0208815, 0.0061761}, + {0.0998026, 0.1341043, -0.0983022, 0.0290949}, + {-0.9343140, -0.5997170, 0.3235037, -0.0879742}, + {-0.2228118, -0.1289629, 0.0130857, 0.0035556}, + {0.0022257, 0.6631113, -0.0273966, -0.0162770}, + {-0.0063711, 0.3622625, -0.8355113, 0.2836807}, + {-0.0073765, -0.2807217, 0.6827556, -0.0520832}, + {0.0106251, 0.4584277, 0.2943408, -0.0174648}, + {-0.0010261, -0.0746964, 0.3298143, -0.5822654}, + {-0.0001030, 0.0043449, -0.0022837, 0.0694874}, + {0.0000940, -0.0015193, 0.0038092, 0.6741054}, + {-0.0000374, 0.0003748, -0.0000868, 0.4590286}, + {0.0000102, -0.0000883, 0.0001732, 0.0362080}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 2}), + SlaterTypeAtomicShell( + 2, + std::vector{58.017463, 44.619250, 23.468745, 20.663265, + 12.602923, 9.590733, 7.865781, 4.505846, + 3.085856, 1.975996, 1.029740, 0.439220}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0007250, -0.0004218}, + {0.0035918, -0.0021485}, + {-0.0485453, 0.0429167}, + {0.1881888, -0.1128511}, + {0.5306449, -0.1185071}, + {0.2876293, -0.4534113}, + {0.0895323, 0.2208888}, + {0.0030475, 0.6263285}, + {-0.0008033, 0.4220345}, + {0.0001623, 0.0456469}, + {-0.0000402, 0.0008071}, + {0.0000073, 0.0001145}}, + std::vector{5, 5}, std::vector{5, 5})}), + SlaterTypeAtom( + 53, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for I + * + * Etot=-6918.075874765 Ekin=6918.075851667 + */ + SlaterTypeAtomicShell( + 0, + std::vector{99.544887, 72.197354, 56.329742, 37.245551, + 27.923028, 27.919883, 17.738763, 12.821800, + 12.583482, 5.587956, 4.521078, 3.895939, + 1.664154, 1.112226, 0.508250}, + std::vector{1, 3, 1, 3, 3, 2, 2, 3, 4, 3, 2, 2, 2, 2, 1}, + std::vector>{ + {-0.0155173, -0.0137756, -0.0071152, 0.0036292, -0.0013745}, + {0.0204136, 0.0169859, 0.0090567, -0.0047029, 0.0018428}, + {0.9399270, 0.3257493, 0.1474089, -0.0674541, 0.0227067}, + {-0.1302187, -0.2566192, -0.0988619, 0.0334948, -0.0068857}, + {-0.0754311, -0.5308314, -0.3127303, 0.1756113, -0.0680776}, + {0.2498953, 0.0284192, 0.0939526, -0.0209970, -0.0045298}, + {0.0106324, -0.3235624, -0.4704189, 0.1733543, -0.0220064}, + {-0.0023242, 0.0330144, 1.0417484, -0.5273469, 0.1975418}, + {0.0013565, -0.0221871, 0.0968833, -0.3864838, 0.1998568}, + {0.0010172, -0.0221393, -0.3641140, 1.3693752, -0.2099566}, + {-0.0018215, 0.0387951, 0.6962698, -0.9461459, 0.8604314}, + {0.0004409, -0.0087909, -0.1795455, 0.8238781, -1.6350660}, + {-0.0000053, 0.0000158, 0.0024659, -0.0050630, 0.9152105}, + {0.0000025, 0.0000052, -0.0012446, 0.0041826, 0.4586327}, + {-0.0000006, -0.0000043, 0.0003127, -0.0010541, 0.0106418}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{66.299859, 58.616682, 38.696883, 27.346853, + 22.234664, 12.733619, 11.610025, 5.190359, + 4.147298, 3.429415, 2.407831, 1.325387, + 0.792179, 0.508250}, + std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2, 2}, + std::vector>{ + {0.0152038, 0.0240919, -0.0185268, 0.0059575}, + {0.0176077, 0.0272491, -0.0207655, 0.0066626}, + {0.0987903, 0.1287775, -0.0977567, 0.0313864}, + {-0.9311461, -0.5933682, 0.3294933, -0.0965045}, + {-0.2257140, -0.1375959, 0.0204090, 0.0025838}, + {0.0079736, 0.5140604, 0.3046644, -0.1395201}, + {-0.0120916, 0.4803682, -1.0946434, 0.4044950}, + {-0.0090579, -0.3568584, 0.9550797, -0.1209106}, + {0.0139820, 0.6411659, -0.2633789, 0.2882797}, + {-0.0022583, -0.1545951, 0.5543373, -0.8634674}, + {-0.0001386, 0.0057791, -0.0024413, 0.0656231}, + {0.0001258, -0.0018849, 0.0036966, 0.7009569}, + {-0.0000501, 0.0004812, -0.0007063, 0.4626981}, + {0.0000139, -0.0001093, 0.0001654, 0.0345341}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{58.715602, 45.423957, 25.126481, 21.192448, + 13.004131, 10.015551, 8.247493, 4.658977, + 3.214866, 1.994610, 0.998746, 0.508250}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0007950, -0.0005190}, + {0.0037971, -0.0025554}, + {-0.0329864, 0.0317327}, + {0.1667721, -0.1009594}, + {0.5247984, -0.1126362}, + {0.2793710, -0.4702185}, + {0.1079769, 0.2106314}, + {0.0029290, 0.6741838}, + {-0.0007920, 0.3930051}, + {0.0001308, 0.0339939}, + {-0.0000396, 0.0001353}, + {0.0000103, 0.0001844}}, + std::vector{5, 5}, std::vector{5, 5})}), +}; +static const std::vector k99l_cation{ + SlaterTypeAtom(1, std::vector{}), + SlaterTypeAtom(2, std::vector{}), + SlaterTypeAtom(3, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Li + * + * Etot=-7.236415201 Ekin=7.236415202 + */ + SlaterTypeAtomicShell( + 0, + std::vector{11.218455, 5.354960, 3.261521, + 2.814254, 2.363203}, + std::vector{1, 1, 1, 2, 1}, + std::vector>{{-0.0008729}, + {0.0587322}, + {0.2907982}, + {0.0619097}, + {0.6128385}}, + std::vector{1}, std::vector{1})}), + SlaterTypeAtom( + 4, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Be + * + * Etot=-14.277394812 Ekin=14.277394812 + */ + SlaterTypeAtomicShell( + 0, + std::vector{12.893979, 7.512987, 5.403531, 4.422860, + 3.117200, 1.552788, 1.181205, 1.154250}, + std::vector{1, 2, 1, 2, 1, 2, 2, 1}, + std::vector>{{-0.0022254, 0.0005419}, + {-0.0118931, 0.0019158}, + {0.3875011, -0.0349763}, + {0.1991663, 0.0066219}, + {0.4717797, -0.1099453}, + {0.0094101, 0.2390992}, + {0.0045259, 1.1745744}, + {-0.0194427, -0.4630159}}, + std::vector{1, 1}, std::vector{1, 0})}), + SlaterTypeAtom( + 5, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for B + * + * Etot=-24.237575182 Ekin=24.237575154 + */ + SlaterTypeAtomicShell( + 0, + std::vector{19.552542, 7.836769, 6.239598, 4.180846, + 2.454754, 1.925902, 1.356578, 1.321986}, + std::vector{1, 1, 2, 1, 1, 2, 1, 2}, + std::vector>{{-0.0005259, 0.0001235}, + {0.2163033, 0.0068743}, + {0.1451222, 0.0322259}, + {0.6724596, -0.1893342}, + {-0.0030166, -0.9720114}, + {0.0040794, -0.4406588}, + {-0.0061783, 1.8229831}, + {0.0009129, 0.3672927}}, + std::vector{1, 1}, std::vector{1, 1})}), + SlaterTypeAtom( + 6, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for C + * + * Etot=-37.29222377 Ekin=37.292223758 + */ + SlaterTypeAtomicShell( + 0, + std::vector{22.454541, 9.614463, 7.721450, 5.166228, + 3.178746, 2.397569, 1.425365, 1.345184}, + std::vector{1, 1, 2, 1, 1, 2, 1, 2}, + std::vector>{{-0.0005984, 0.0001428}, + {0.1852569, 0.0086694}, + {0.1243627, 0.0286310}, + {0.7131840, -0.1798031}, + {0.0023454, -0.7995511}, + {0.0009096, -0.3147955}, + {-0.0001368, 1.8811429}, + {0.0000628, -0.0340893}}, + std::vector{1, 1}, std::vector{1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{14.444276, 6.956407, 4.615855, 3.483233, + 2.220195, 1.498940, 1.345184}, + std::vector{3, 2, 2, 2, 2, 2, 3}, + std::vector>{{0.0000857}, + {0.0092705}, + {-0.0120655}, + {0.0790120}, + {0.2559441}, + {0.6807658}, + {0.0323882}}, + std::vector{1}, std::vector{0})}), + SlaterTypeAtom( + 7, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for N + * + * Etot=-53.888005011 Ekin=53.88800501 + */ + SlaterTypeAtomicShell( + 0, + std::vector{24.925633, 11.494691, 9.276068, 6.161493, + 3.876285, 2.839197, 1.638966, 1.490012}, + std::vector{1, 1, 2, 1, 1, 2, 1, 2}, + std::vector>{{0.0007202, 0.0001677}, + {-0.1576811, 0.0095678}, + {-0.1069596, 0.0254290}, + {-0.7483314, -0.1746595}, + {-0.0093307, -0.7005232}, + {-0.0006600, -0.2212778}, + {-0.0005458, 1.6794828}, + {0.0000317, -0.0122038}}, + std::vector{1, 1}, std::vector{1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{16.238644, 8.531627, 4.960330, 3.669059, + 2.412855, 1.677083, 1.490012}, + std::vector{3, 2, 2, 2, 2, 2, 3}, + std::vector>{{0.0000982}, + {0.0062827}, + {0.0044830}, + {0.1217127}, + {0.3138426}, + {0.5833163}, + {0.0223526}}, + std::vector{2}, std::vector{0})}), + SlaterTypeAtom( + 8, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for O + * + * Etot=-74.372605677 Ekin=74.372605671 + */ + SlaterTypeAtomicShell( + 0, + std::vector{28.007046, 13.302796, 10.792436, 7.133949, + 4.615700, 3.338585, 1.841282, 1.629055}, + std::vector{1, 1, 2, 1, 1, 2, 1, 2}, + std::vector>{{0.0007370, 0.0001693}, + {-0.1450721, 0.0095572}, + {-0.0998973, 0.0226110}, + {-0.7613866, -0.1669339}, + {-0.0144516, -0.6315700}, + {-0.0009627, -0.1518039}, + {-0.0006986, 1.5407668}, + {0.0000368, -0.0064379}}, + std::vector{1, 1}, std::vector{1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{18.267737, 9.989752, 5.270533, 3.934220, + 2.650524, 1.853557, 1.629055}, + std::vector{3, 2, 2, 2, 2, 2, 3}, + std::vector>{{0.0001036}, + {0.0051311}, + {0.0262024}, + {0.1472171}, + {0.3428229}, + {0.5188278}, + {0.0171613}}, + std::vector{3}, std::vector{0})}), + SlaterTypeAtom( + 9, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for F + * + * Etot=-98.831720195 Ekin=98.831720181 + */ + SlaterTypeAtomicShell( + 0, + std::vector{31.450094, 15.057760, 12.278272, 8.102550, + 5.356575, 3.896304, 2.053128, 1.699484}, + std::vector{1, 1, 2, 1, 1, 2, 1, 2}, + std::vector>{{0.0006932, 0.0001575}, + {-0.1374212, 0.0099251}, + {-0.0955170, 0.0209848}, + {-0.7683816, -0.1610834}, + {-0.0182997, -0.5929072}, + {-0.0011950, -0.0993401}, + {-0.0008885, 1.4467923}, + {0.0000325, -0.0009581}}, + std::vector{1, 1}, std::vector{1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{20.487784, 11.578430, 5.669336, 4.138776, + 2.810319, 1.955380, 1.699484}, + std::vector{3, 2, 2, 2, 2, 2, 3}, + std::vector>{{0.0001017}, + {0.0040208}, + {0.0541934}, + {0.1861459}, + {0.3445465}, + {0.4634053}, + {0.0154226}}, + std::vector{3}, std::vector{1})}), + SlaterTypeAtom( + 10, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ne + * + * Etot=-127.817814121 Ekin=127.817814176 + */ + SlaterTypeAtomicShell( + 0, + std::vector{34.921304, 16.836113, 13.786492, 9.073331, + 5.971493, 4.346384, 2.266111, 1.792539}, + std::vector{1, 1, 2, 1, 1, 2, 1, 2}, + std::vector>{{0.0006517, 0.0001338}, + {-0.1300724, 0.0145852}, + {-0.0911229, 0.0240362}, + {-0.7765145, -0.1814771}, + {-0.0210099, -0.5609139}, + {-0.0012269, -0.0606112}, + {-0.0010239, 1.3920991}, + {0.0000318, 0.0016472}}, + std::vector{1, 1}, std::vector{1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{22.917554, 13.143059, 6.237158, 4.379686, + 2.949963, 2.064486, 1.792539}, + std::vector{3, 2, 2, 2, 2, 2, 3}, + std::vector>{{0.0000994}, + {0.0033089}, + {0.0737967}, + {0.2239485}, + {0.3524439}, + {0.4087274}, + {0.0118909}}, + std::vector{3}, std::vector{2})}), + SlaterTypeAtom( + 11, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Na + * + * Etot=-161.676962609 Ekin=161.676962476 + */ + SlaterTypeAtomicShell( + 0, + std::vector{38.286368, 18.558412, 15.257782, 10.016950, + 6.613006, 4.947267, 2.474614, 1.895886}, + std::vector{1, 1, 2, 1, 1, 2, 1, 2}, + std::vector>{{-0.0006231, 0.0001173}, + {0.1289430, 0.0176200}, + {0.0914534, 0.0257231}, + {0.7763334, -0.1956336}, + {0.0215878, -0.5325836}, + {0.0015130, -0.0307722}, + {0.0011207, 1.3468561}, + {-0.0000302, 0.0026824}}, + std::vector{1, 1}, std::vector{1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{25.035874, 14.553626, 6.758888, 4.571932, + 3.037726, 2.162522, 1.895886}, + std::vector{3, 2, 2, 2, 2, 2, 3}, + std::vector>{{0.0000918}, + {0.0029693}, + {0.0948327}, + {0.2647974}, + {0.3614230}, + {0.3465004}, + {0.0078852}}, + std::vector{3}, std::vector{3})}), + SlaterTypeAtom( + 12, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Mg + * + * Etot=-199.371809657 Ekin=199.371809657 + */ + SlaterTypeAtomicShell( + 0, + std::vector{30.489574, 16.928524, 14.613007, 10.060309, + 5.113615, 3.040431, 2.740295, 1.461943, + 1.120710, 1.040615}, + std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, + std::vector>{ + {0.0006381, 0.0002759, -0.0000503}, + {-0.3590905, 0.0587311, -0.0150626}, + {-0.1990386, 0.0551448, -0.0140141}, + {-0.4741561, -0.4445466, 0.1003790}, + {-0.0023402, 0.3903349, -0.1201024}, + {0.0004358, -0.5219190, 0.0686226}, + {-0.0006306, 1.2277256, -0.3378383}, + {0.0001132, 0.0138485, 0.4161351}, + {0.0000004, 0.0023073, 0.5688742}, + {-0.0002397, -0.0420458, 0.1486247}}, + std::vector{1, 1, 1}, std::vector{1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{27.569118, 15.967731, 7.248739, 4.754054, + 3.082852, 2.257316, 1.040615}, + std::vector{3, 2, 2, 2, 2, 2, 3}, + std::vector>{{0.0000884}, + {0.0028602}, + {0.1231105}, + {0.3114869}, + {0.5050633}, + {0.1240642}, + {0.0002805}}, + std::vector{3}, std::vector{3})}), + SlaterTypeAtom( + 13, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Al + * + * Etot=-241.674670411 Ekin=241.674670713 + */ + SlaterTypeAtomicShell( + 0, + std::vector{32.296386, 18.512920, 15.998712, 10.978117, + 5.628319, 3.751762, 3.500398, 1.701856, + 1.258305, 1.142189}, + std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, + std::vector>{ + {0.0006361, 0.0002728, -0.0000820}, + {-0.3440437, 0.0623928, -0.0144223}, + {-0.1939113, 0.0565499, -0.0131978}, + {-0.4935399, -0.4610859, 0.1017995}, + {-0.0014659, 0.3297871, -0.1589242}, + {0.0011555, -0.2665428, -0.0810561}, + {-0.0016352, 1.0191844, -0.2726152}, + {0.0002794, -0.0014236, 0.4002417}, + {0.0000213, -0.0001947, 0.4901999}, + {-0.0006048, 0.0034832, 0.3115090}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{30.684557, 17.454878, 7.832108, 5.026460, + 3.397058, 2.323988, 1.142189}, + std::vector{3, 2, 2, 2, 2, 2, 3}, + std::vector>{{0.0000824}, + {0.0026588}, + {0.1407670}, + {0.3392928}, + {0.5259332}, + {0.0502777}, + {0.0002970}}, + std::vector{3}, std::vector{3})}), + SlaterTypeAtom( + 14, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Si + * + * Etot=-288.573130997 Ekin=288.573130976 + */ + SlaterTypeAtomicShell( + 0, + std::vector{34.793099, 19.983744, 17.313530, 11.902721, + 6.092679, 4.310043, 4.008864, 2.050620, + 1.491987, 1.082471}, + std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, + std::vector>{ + {0.0005962, 0.0002624, -0.0000838}, + {-0.3353354, 0.0664880, -0.0181474}, + {-0.1880051, 0.0578910, -0.0158254}, + {-0.5071434, -0.4740273, 0.1180100}, + {-0.0013365, 0.2908872, -0.1834909}, + {0.0010953, -0.2408478, -0.1359697}, + {-0.0017617, 1.0346409, -0.2417828}, + {0.0001144, 0.0002153, 0.3547082}, + {0.0001330, -0.0006158, 0.4507824}, + {-0.0003908, 0.0018110, 0.3954924}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{33.691090, 19.882253, 11.295611, 7.396430, + 5.827720, 4.889860, 3.362886, 2.617048, + 1.153748, 1.082471}, + std::vector{2, 2, 4, 2, 3, 4, 2, 3, 2, 3}, + std::vector>{ + {-0.0001124, 0.0000270}, + {0.0032217, -0.0007130}, + {-0.0078257, 0.0008398}, + {0.4324713, -0.0841347}, + {0.3549870, -0.0194416}, + {0.0874609, 0.0102279}, + {0.2180429, -0.2820027}, + {0.0069988, -0.0634605}, + {0.0009503, 1.0631962}, + {-0.0000526, 0.0867202}}, + std::vector{3, 1}, std::vector{3, 0})}), + SlaterTypeAtom( + 15, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for P + * + * Etot=-340.349775833 Ekin=340.349776116 + */ + SlaterTypeAtomicShell( + 0, + std::vector{38.181169, 21.205740, 18.450969, 12.744580, + 6.751577, 4.865898, 4.474991, 2.361960, + 1.695251, 1.199982}, + std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, + std::vector>{ + {0.0005190, 0.0002508, -0.0000802}, + {-0.3479806, 0.0683033, -0.0208860}, + {-0.1896623, 0.0571658, -0.0174677}, + {-0.4929711, -0.4834348, 0.1297079}, + {-0.0003575, 0.1955318, -0.1758223}, + {0.0018506, -0.3117828, -0.1453819}, + {-0.0031639, 1.1968955, -0.2789016}, + {0.0000879, 0.0009384, 0.3554042}, + {0.0001357, 0.0001069, 0.4396081}, + {-0.0003388, 0.0001748, 0.4217097}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{36.179826, 22.490304, 12.983974, 8.202715, + 6.407117, 5.290358, 3.328350, 2.631487, + 1.329479, 1.199982}, + std::vector{2, 2, 4, 2, 3, 4, 2, 3, 2, 3}, + std::vector>{ + {-0.0001255, 0.0000334}, + {0.0023625, -0.0005530}, + {-0.0035419, -0.0002165}, + {0.4401183, -0.1031732}, + {0.4444320, -0.0742596}, + {0.1254342, -0.0141574}, + {0.0937758, -0.2588732}, + {0.0010757, 0.0144892}, + {0.0012343, 1.0531228}, + {-0.0000704, 0.0780512}}, + std::vector{3, 2}, std::vector{3, 0})}), + SlaterTypeAtom( + 16, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for S + * + * Etot=-397.173182672 Ekin=397.173182902 + */ + SlaterTypeAtomicShell( + 0, + std::vector{41.218079, 22.586498, 19.711791, 13.683736, + 7.190680, 5.486663, 5.004489, 2.655271, + 1.888789, 1.312850}, + std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, + std::vector>{ + {0.0004707, 0.0002372, -0.0000763}, + {-0.3419043, 0.0734009, -0.0244890}, + {-0.1831483, 0.0589310, -0.0196349}, + {-0.5044034, -0.4954328, 0.1418930}, + {-0.0004144, 0.1178072, -0.2216397}, + {0.0017211, -0.3302621, -0.2198062}, + {-0.0030945, 1.2894052, -0.1805025}, + {0.0000437, 0.0015659, 0.3695179}, + {0.0000568, -0.0005140, 0.4332872}, + {-0.0001231, 0.0016437, 0.4167349}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{38.722620, 23.967182, 13.185059, 8.930078, + 7.068496, 5.911151, 3.720582, 2.375635, + 1.457182, 1.312850}, + std::vector{2, 2, 4, 2, 3, 4, 2, 3, 2, 3}, + std::vector>{{0.0001197, 0.0000274}, + {-0.0022504, -0.0004842}, + {0.0036841, -0.0010597}, + {-0.4329361, -0.1158339}, + {-0.4385415, -0.1060264}, + {-0.1217259, -0.0459839}, + {-0.1066655, -0.1760189}, + {-0.0002544, 0.1048132}, + {-0.0009481, 0.9709810}, + {0.0001319, 0.0517472}}, + std::vector{3, 3}, std::vector{3, 0})}), + SlaterTypeAtom( + 17, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Cl + * + * Etot=-459.048590564 Ekin=459.048590546 + */ + SlaterTypeAtomicShell( + 0, + std::vector{44.031394, 23.995962, 20.988580, 14.596904, + 7.765414, 6.066785, 5.496206, 3.020085, + 2.105889, 1.370245}, + std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, + std::vector>{ + {-0.0004405, 0.0002289, -0.0000737}, + {0.3379044, 0.0754831, -0.0286536}, + {0.1795108, 0.0588621, -0.0222061}, + {0.5115036, -0.5022667, 0.1580000}, + {-0.0010683, -0.0012269, -0.2024156}, + {-0.0030354, -0.4153756, -0.2135670}, + {0.0055606, 1.4861077, -0.1863398}, + {-0.0000324, 0.0023314, 0.3954535}, + {-0.0000404, 0.0001914, 0.4715283}, + {0.0000592, 0.0004336, 0.3353559}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{40.716974, 27.023335, 15.098366, 9.729816, + 7.683095, 6.407885, 4.024439, 2.879577, + 1.576178, 1.370245}, + std::vector{2, 2, 4, 2, 3, 4, 2, 3, 2, 3}, + std::vector>{ + {-0.0001465, 0.0000382}, + {0.0016952, -0.0003804}, + {-0.0014493, -0.0013191}, + {0.4251351, -0.1241108}, + {0.4582471, -0.1394890}, + {0.1222902, -0.0678899}, + {0.0910895, -0.1175171}, + {0.0004342, 0.1327532}, + {0.0016382, 0.9389690}, + {-0.0000453, 0.0567225}}, + std::vector{3, 3}, std::vector{3, 1})}), + SlaterTypeAtom( + 18, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ar + * + * Etot=-526.274534168 Ekin=526.274534125 + */ + SlaterTypeAtomicShell( + 0, + std::vector{46.331015, 25.548587, 22.367307, 15.534609, + 8.247562, 6.654266, 6.002988, 3.324836, + 2.287129, 1.445917}, + std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, + std::vector>{ + {-0.0004309, 0.0002188, -0.0000809}, + {0.3263347, 0.0763964, -0.0310652}, + {0.1744946, 0.0585132, -0.0235645}, + {0.5275146, -0.5064536, 0.1691384}, + {-0.0052807, -0.1675905, -0.2090023}, + {-0.0069316, -0.5349609, -0.2310399}, + {0.0129751, 1.7604617, -0.1489902}, + {-0.0000541, 0.0029013, 0.4387668}, + {-0.0000237, 0.0004803, 0.4888735}, + {0.0000293, 0.0001777, 0.2636181}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{43.087509, 29.402017, 16.361110, 10.508043, + 8.278760, 6.839373, 4.097471, 2.976452, + 1.665758, 1.445917}, + std::vector{2, 2, 4, 2, 3, 4, 2, 3, 2, 3}, + std::vector>{ + {-0.0001504, 0.0000384}, + {0.0014071, -0.0002968}, + {-0.0001129, -0.0018472}, + {0.4226293, -0.1404732}, + {0.4876776, -0.1982277}, + {0.1304970, -0.1157987}, + {0.0563709, 0.0246171}, + {0.0002690, 0.1924433}, + {0.0021016, 0.8625749}, + {-0.0000024, 0.0427211}}, + std::vector{3, 3}, std::vector{3, 2})}), + SlaterTypeAtom( + 19, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for K + * + * Etot=-599.017579304 Ekin=599.017579802 + */ + SlaterTypeAtomicShell( + 0, + std::vector{48.500215, 27.237366, 23.845026, 16.459968, + 8.677200, 7.307612, 6.587645, 3.570365, + 2.457086, 1.530063}, + std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, + std::vector>{ + {0.0004340, 0.0002126, -0.0000714}, + {-0.3115065, 0.0734156, -0.0325158}, + {-0.1697595, 0.0558916, -0.0246131}, + {-0.5470770, -0.5038839, 0.1771697}, + {0.0313619, -0.5408956, -0.3627896}, + {0.0298369, -0.7710328, -0.3912260}, + {-0.0592319, 2.3470171, 0.1571758}, + {0.0001862, 0.0038665, 0.4708517}, + {-0.0001790, 0.0000851, 0.4800659}, + {0.0002412, 0.0007546, 0.2315453}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{45.464745, 32.055879, 17.643385, 11.285946, + 8.917247, 7.386591, 4.520369, 3.218533, + 1.789225, 1.530063}, + std::vector{2, 2, 4, 2, 3, 4, 2, 3, 2, 3}, + std::vector>{ + {-0.0001615, 0.0000385}, + {0.0011888, -0.0002331}, + {0.0005381, -0.0020344}, + {0.4155590, -0.1455431}, + {0.4909839, -0.2190036}, + {0.1268360, -0.1304272}, + {0.0614818, 0.0688736}, + {0.0002853, 0.2169543}, + {0.0003745, 0.8336104}, + {-0.0000547, 0.0395011}}, + std::vector{3, 3}, std::vector{3, 3})}), + SlaterTypeAtom( + 20, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ca + * + * Etot=-676.570012133 Ekin=676.570011413 + */ + SlaterTypeAtomicShell( + 0, + std::vector{46.826729, 26.932592, 24.414308, 20.740056, + 13.257979, 7.629463, 6.414563, 4.199025, + 2.932248, 2.139810, 1.063151, 0.912488}, + std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0013507, -0.0001507, -0.0000629, 0.0000289}, + {-0.0146473, -0.0024068, 0.0025099, -0.0009068}, + {0.7237433, -0.4466923, 0.1515407, -0.0415726}, + {0.3277337, -0.3582898, 0.1278590, -0.0357141}, + {0.0053740, -0.5918091, 0.1789414, -0.0450552}, + {-0.0007797, 0.1025515, -0.1922459, 0.0669014}, + {0.0034271, 1.7559194, -0.5872343, 0.1571400}, + {0.0000430, 0.0104057, 0.4276799, -0.1569863}, + {-0.0001103, -0.0021200, 0.6756945, -0.1788498}, + {0.0000488, 0.0011472, 0.0693289, -0.1578010}, + {-0.0000239, -0.0003739, -0.0012364, 0.7445941}, + {0.0000161, 0.0002265, 0.0015668, 0.3800610}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{36.709506, 27.615969, 20.512304, 11.829735, + 9.266923, 7.563502, 4.264903, 3.023909, + 1.893422, 0.912488}, + std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, + std::vector>{{0.0005156, -0.0001618}, + {-0.0031550, 0.0007140}, + {-0.0039888, -0.0005556}, + {0.4447597, -0.1741201}, + {0.5172994, -0.2906277}, + {0.1166037, -0.1787580}, + {0.0227334, 0.2856854}, + {-0.0000313, 0.3851140}, + {0.0000942, 0.6061761}, + {-0.0000143, 0.0013617}}, + std::vector{3, 3}, std::vector{3, 3})}), + SlaterTypeAtom( + 21, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Sc + * + * Etot=-759.539143556 Ekin=759.539143095 + */ + SlaterTypeAtomicShell( + 0, + std::vector{49.059902, 28.467031, 25.707095, 21.871156, + 14.040385, 8.185364, 6.790907, 4.525666, + 3.229604, 2.464173, 1.144467, 0.947921}, + std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0013744, -0.0001741, -0.0000600, 0.0000311}, + {-0.0141542, -0.0020292, 0.0024021, -0.0009679}, + {0.7213858, -0.4525443, 0.1558072, -0.0423202}, + {0.3295350, -0.3593745, 0.1302830, -0.0362668}, + {0.0057999, -0.6049503, 0.1839606, -0.0444049}, + {-0.0007828, 0.0963132, -0.2004106, 0.0714847}, + {0.0032755, 1.7752813, -0.5992239, 0.1571996}, + {0.0000419, 0.0109895, 0.4130271, -0.1547434}, + {-0.0001187, -0.0025258, 0.6397958, -0.1612000}, + {0.0000513, 0.0013380, 0.1253641, -0.1637958}, + {-0.0000155, -0.0001981, 0.0001155, 0.7368654}, + {0.0000100, 0.0001471, 0.0004046, 0.3750104}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{38.544981, 29.363523, 21.948177, 12.643064, + 9.964613, 8.157957, 4.538867, 3.265690, + 2.023922, 0.947921}, + std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, + std::vector>{{0.0004909, -0.0001680}, + {-0.0027070, 0.0006194}, + {-0.0026896, -0.0008905}, + {0.4335757, -0.1752494}, + {0.5194725, -0.2972561}, + {0.1222477, -0.1824344}, + {0.0240491, 0.3005787}, + {-0.0001993, 0.4172178}, + {0.0002814, 0.5652231}, + {-0.0000107, 0.0011792}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{18.357069, 13.998989, 6.408209, 5.251401, + 2.999535, 2.286812, 1.324813, 0.947921}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{{0.0012672}, + {0.0058217}, + {0.0797977}, + {0.0891597}, + {0.4127642}, + {0.2378400}, + {0.3368157}, + {0.0131812}}, + std::vector{1}, std::vector{0})}), + SlaterTypeAtom( + 22, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ti + * + * Etot=-848.203400164 Ekin=848.203399259 + */ + SlaterTypeAtomicShell( + 0, + std::vector{51.054089, 29.826418, 26.886993, 22.903449, + 14.743954, 8.626215, 7.241417, 5.000569, + 3.610119, 2.756584, 1.205403, 0.975361}, + std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0014110, -0.0001994, -0.0000514, 0.0000297}, + {-0.0140914, -0.0017324, 0.0022513, -0.0009193}, + {0.7236904, -0.4683748, 0.1638083, -0.0439876}, + {0.3272178, -0.3687321, 0.1355344, -0.0373086}, + {0.0045472, -0.6343711, 0.1978280, -0.0472941}, + {-0.0009743, 0.0972926, -0.2125113, 0.0755472}, + {0.0039199, 1.8198863, -0.6250466, 0.1620248}, + {0.0001146, 0.0120534, 0.3486921, -0.1312893}, + {-0.0001735, -0.0021755, 0.6278751, -0.1650577}, + {0.0000670, 0.0012404, 0.2129895, -0.1690146}, + {-0.0000154, -0.0000666, 0.0011519, 0.7445441}, + {0.0000097, 0.0001168, -0.0001114, 0.3553040}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{40.380457, 31.345684, 23.398255, 13.532375, + 10.724850, 8.792957, 4.604777, 3.480043, + 2.151940, 0.975361}, + std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, + std::vector>{{0.0005183, -0.0001725}, + {-0.0022986, 0.0005191}, + {-0.0013068, -0.0011567}, + {0.4181733, -0.1696369}, + {0.5233268, -0.2896069}, + {0.1337181, -0.1758470}, + {0.0237843, 0.2981797}, + {-0.0011755, 0.4174306}, + {0.0007040, 0.5448154}, + {-0.0000190, 0.0010979}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{19.217589, 14.756988, 6.708481, 5.510605, + 3.130957, 2.406248, 1.427287, 0.975361}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{{0.0014156}, + {0.0062383}, + {0.0972491}, + {0.1069795}, + {0.4439239}, + {0.2311861}, + {0.2806244}, + {0.0051557}}, + std::vector{2}, std::vector{0})}), + SlaterTypeAtom( + 23, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for V + * + * Etot=-942.670783347 Ekin=942.67078366 + */ + SlaterTypeAtomicShell( + 0, + std::vector{61.913739, 33.257642, 29.218779, 25.396152, + 19.166060, 11.604185, 9.324325, 8.763737, + 5.579454, 3.914557, 2.854948, 1.080967}, + std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, + std::vector>{ + {0.0005695, -0.0001650, 0.0000027}, + {-0.0068804, -0.0001257, 0.0011416}, + {0.6843775, -0.3433807, 0.1266037}, + {0.3303080, -0.2134003, 0.0828371}, + {0.0466678, -0.2540462, 0.0915173}, + {0.0015275, 0.3954915, -0.1413273}, + {-0.0024708, 0.7753106, -0.2984144}, + {-0.0002154, 0.2743448, -0.2858991}, + {-0.0000188, 0.0092108, 0.3189353}, + {-0.0000356, 0.0007623, 0.6438019}, + {0.0000022, 0.0004552, 0.2557449}, + {-0.0000004, -0.0000003, 0.0007283}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{41.659118, 33.163417, 25.266125, 14.217441, + 11.307604, 9.281456, 4.869342, 3.729061, + 2.218956, 1.080967}, + std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, + std::vector>{{0.0005444, -0.0002166}, + {-0.0021447, 0.0005476}, + {-0.0009795, -0.0011096}, + {0.4196007, -0.1723165}, + {0.5239693, -0.2966805}, + {0.1298068, -0.1777800}, + {0.0234317, 0.3206809}, + {-0.0010367, 0.3885839}, + {0.0009180, 0.5646447}, + {-0.0000061, 0.0010931}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{20.434420, 15.682969, 7.045584, 5.769930, + 3.201405, 2.409510, 1.413679, 1.080967}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{{0.0012879}, + {0.0057588}, + {0.1040543}, + {0.1155919}, + {0.4366822}, + {0.2133536}, + {0.2736247}, + {0.0479134}}, + std::vector{4}, std::vector{0})}), + SlaterTypeAtom( + 24, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Cr + * + * Etot=-1043.139393011 Ekin=1043.139393255 + */ + SlaterTypeAtomicShell( + 0, + std::vector{63.642624, 34.903178, 30.519477, 26.478029, + 19.488185, 12.033340, 9.989731, 9.138198, + 5.910062, 4.127722, 2.997876, 1.139500}, + std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, + std::vector>{ + {0.0006238, -0.0001700, -0.0000104}, + {-0.0069634, -0.0002247, 0.0013557}, + {0.6845380, -0.3660586, 0.1339027}, + {0.3368015, -0.2370729, 0.0920055}, + {0.0432390, -0.2957423, 0.1004640}, + {0.0022752, 0.4017948, -0.1571419}, + {-0.0059438, 0.8608776, -0.3200947}, + {-0.0003459, 0.2579397, -0.2812644}, + {0.0000153, 0.0084314, 0.3299124}, + {-0.0000489, 0.0011197, 0.6466228}, + {0.0000064, 0.0003768, 0.2503798}, + {-0.0000007, 0.0000051, 0.0007242}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{43.775129, 34.909328, 26.686822, 14.945896, + 11.935429, 9.815862, 5.244912, 3.976645, + 2.344857, 1.139500}, + std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, + std::vector>{{0.0005164, -0.0002040}, + {-0.0019458, 0.0004928}, + {-0.0006679, -0.0011245}, + {0.4174336, -0.1759278}, + {0.5234438, -0.3061616}, + {0.1287976, -0.1829794}, + {0.0253353, 0.3313764}, + {-0.0007669, 0.3975906}, + {0.0009423, 0.5594122}, + {-0.0000036, 0.0011658}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{21.704945, 16.633117, 7.338995, 6.032009, + 3.400197, 2.572565, 1.509219, 1.139500}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{{0.0012835}, + {0.0058799}, + {0.1186526}, + {0.1207461}, + {0.4425691}, + {0.2107620}, + {0.2574073}, + {0.0393307}}, + std::vector{5}, std::vector{0})}), + SlaterTypeAtom( + 25, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Mn + * + * Etot=-1149.649382169 Ekin=1149.649382175 + */ + SlaterTypeAtomicShell( + 0, + std::vector{55.426379, 33.872469, 30.579180, 26.040186, + 16.959344, 10.591531, 8.185599, 5.496562, + 3.876864, 2.817217, 1.840470, 1.043421}, + std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, + std::vector>{ + {0.0018335, -0.0004037, -0.0000380, 0.0000195}, + {-0.0146756, -0.0000230, 0.0019222, -0.0005682}, + {0.7238474, -0.4795200, 0.1643789, -0.0427564}, + {0.3279908, -0.3728588, 0.1360824, -0.0357546}, + {-0.0002503, -0.6488545, 0.1792920, -0.0437066}, + {-0.0024215, 0.0444345, -0.2122333, 0.0634878}, + {0.0079989, 1.8836813, -0.6070855, 0.1520821}, + {0.0000186, 0.0086000, 0.5146860, -0.2050341}, + {-0.0001188, -0.0014916, 0.6005767, -0.2179228}, + {0.0000718, 0.0009599, 0.0691700, -0.2460118}, + {-0.0000285, -0.0003117, -0.0018892, -0.1991513}, + {0.0000098, 0.0004775, 0.0028266, 1.4028190}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{45.160487, 36.425345, 17.513833, 15.333053, + 12.171423, 9.925570, 4.884277, 3.881362, + 2.443865, 1.043421}, + std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, + std::vector>{{0.0004671, -0.0002825}, + {-0.0015859, 0.0009352}, + {0.0069050, 0.0069608}, + {0.4403519, -0.1885147}, + {0.5234102, -0.3353237}, + {0.1084696, -0.1646224}, + {0.0121603, 0.4647168}, + {-0.0004651, 0.4223264}, + {0.0006119, 0.4095522}, + {-0.0000042, 0.0007356}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{22.909411, 17.574256, 7.648261, 6.276301, + 3.533695, 2.682042, 1.626089, 1.043421}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{{0.0013545}, + {0.0062423}, + {0.1420855}, + {0.1402108}, + {0.4865370}, + {0.2127448}, + {0.1846033}, + {0.0009371}}, + std::vector{5}, std::vector{0})}), + SlaterTypeAtom( + 26, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Fe + * + * Etot=-1262.213011144 Ekin=1262.213009361 + */ + SlaterTypeAtomicShell( + 0, + std::vector{58.921604, 35.749977, 32.011180, 27.362330, + 17.822536, 10.925436, 8.619044, 5.934390, + 4.217590, 3.109311, 2.048759, 1.058581}, + std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, + std::vector>{ + {0.0016020, -0.0002968, -0.0000321, 0.0000187}, + {-0.0130682, -0.0007217, 0.0017648, -0.0005706}, + {0.7177788, -0.4819340, 0.1713246, -0.0430477}, + {0.3321052, -0.3695623, 0.1382057, -0.0352188}, + {0.0047755, -0.6659565, 0.2065023, -0.0483298}, + {-0.0011592, 0.0516262, -0.2102670, 0.0631520}, + {0.0040129, 1.8901577, -0.6492464, 0.1570241}, + {0.0000309, 0.0096256, 0.4600864, -0.1761478}, + {-0.0001166, -0.0015131, 0.6195035, -0.2063082}, + {0.0000647, 0.0010640, 0.1150377, -0.2131432}, + {-0.0000212, -0.0002515, -0.0018243, -0.1884242}, + {0.0000056, 0.0003372, 0.0023805, 1.3333228}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{47.283708, 38.579601, 18.556459, 15.945298, + 12.683425, 10.333394, 5.047108, 4.022037, + 2.539719, 1.058581}, + std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, + std::vector>{{0.0004594, -0.0002966}, + {-0.0014223, 0.0009123}, + {0.0073434, 0.0065632}, + {0.4456285, -0.1939462}, + {0.5227408, -0.3438206}, + {0.1026310, -0.1641472}, + {0.0111735, 0.5093886}, + {-0.0004553, 0.4238623}, + {0.0006780, 0.3741202}, + {-0.0000039, 0.0007074}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{24.151149, 18.502081, 7.967724, 6.538034, + 3.668271, 2.790752, 1.708843, 1.058581}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{{0.0013116}, + {0.0061287}, + {0.1549814}, + {0.1480021}, + {0.4812957}, + {0.1926513}, + {0.1913089}, + {0.0037473}}, + std::vector{5}, std::vector{1})}), + SlaterTypeAtom( + 27, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Co + * + * Etot=-1381.128748962 Ekin=1381.128748178 + */ + SlaterTypeAtomicShell( + 0, + std::vector{67.496474, 39.155732, 34.186190, 29.520403, + 21.144832, 13.631425, 11.183718, 10.403162, + 6.817563, 4.747008, 3.434196, 1.212142}, + std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, + std::vector>{ + {0.0009036, -0.0002453, -0.0000038}, + {-0.0083420, 0.0001878, 0.0011829}, + {0.6899407, -0.3989003, 0.1451680}, + {0.3436444, -0.2727763, 0.1053719}, + {0.0288215, -0.3529380, 0.1126571}, + {0.0012758, 0.3721613, -0.1713230}, + {-0.0038379, 1.0090924, -0.3605983}, + {-0.0000602, 0.2361916, -0.2735667}, + {-0.0000705, 0.0084847, 0.3589734}, + {-0.0000050, 0.0011514, 0.6478970}, + {-0.0000058, 0.0003798, 0.2326551}, + {0.0000003, 0.0000067, 0.0009348}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{49.592869, 39.477482, 19.512676, 16.673142, + 13.333803, 10.878716, 5.415827, 4.289946, + 2.615652, 1.212142}, + std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, + std::vector>{{0.0003689, -0.0002460}, + {-0.0013412, 0.0008744}, + {0.0053602, 0.0068328}, + {0.4426844, -0.1943389}, + {0.5234879, -0.3462100}, + {0.1047917, -0.1684569}, + {0.0124798, 0.4961583}, + {-0.0003313, 0.4076930}, + {0.0008585, 0.4125209}, + {0.0000097, 0.0008242}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{25.360930, 19.431865, 8.292261, 6.786806, + 3.803809, 2.832696, 1.640045, 1.212142}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{{0.0012034}, + {0.0056485}, + {0.1582785}, + {0.1458263}, + {0.4556616}, + {0.1997187}, + {0.2139434}, + {0.0289090}}, + std::vector{5}, std::vector{3})}), + SlaterTypeAtom( + 28, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ni + * + * Etot=-1506.591098366 Ekin=1506.591100054 + */ + SlaterTypeAtomicShell( + 0, + std::vector{70.729443, 40.874837, 35.511860, 30.743355, + 21.856456, 14.088234, 11.708916, 10.777461, + 7.085723, 4.926433, 3.540263, 1.240388}, + std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, + std::vector>{ + {0.0008182, -0.0002173, -0.0000318}, + {-0.0075894, 0.0000112, 0.0015597}, + {0.6894529, -0.4132680, 0.1471125}, + {0.3431853, -0.2798549, 0.1070675}, + {0.0333722, -0.3904624, 0.1144908}, + {0.0024364, 0.3717334, -0.1901565}, + {-0.0082845, 1.0701416, -0.3632219}, + {-0.0002786, 0.2251446, -0.2590979}, + {-0.0000068, 0.0079933, 0.3690958}, + {-0.0000304, 0.0012267, 0.6549290}, + {0.0000019, 0.0003455, 0.2164717}, + {-0.0000002, 0.0000072, 0.0006191}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{51.337479, 40.743217, 20.807337, 17.513613, + 14.089201, 11.498336, 5.414607, 4.404412, + 2.712694, 1.240388}, + std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, + std::vector>{{0.0003800, -0.0002636}, + {-0.0013907, 0.0009608}, + {0.0020599, 0.0076670}, + {0.4329772, -0.1898102}, + {0.5281689, -0.3392048}, + {0.1136502, -0.1642985}, + {0.0131123, 0.5236154}, + {-0.0011108, 0.3871782}, + {0.0011030, 0.3866437}, + {0.0000026, 0.0008289}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{26.544851, 20.330270, 8.617473, 7.032645, + 3.934168, 2.920576, 1.683692, 1.240388}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{{0.0011811}, + {0.0055770}, + {0.1698116}, + {0.1531816}, + {0.4568968}, + {0.1967519}, + {0.2027129}, + {0.0253192}}, + std::vector{5}, std::vector{4})}), + SlaterTypeAtom( + 29, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Cu + * + * Etot=-1638.728241711 Ekin=1638.728242564 + */ + SlaterTypeAtomicShell( + 0, + std::vector{72.576390, 42.161112, 36.610202, 31.708712, + 22.469954, 14.638358, 12.456345, 11.237667, + 7.315857, 5.096873, 3.664368, 1.272903}, + std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, + std::vector>{ + {0.0008468, -0.0002316, -0.0000355}, + {-0.0077985, 0.0001291, 0.0015642}, + {0.6943284, -0.4364068, 0.1537632}, + {0.3405675, -0.2952454, 0.1119098}, + {0.0288044, -0.4217387, 0.1199788}, + {0.0017302, 0.3763935, -0.2000861}, + {-0.0064270, 1.1248907, -0.3734866}, + {-0.0001853, 0.2298157, -0.2541269}, + {-0.0000383, 0.0081142, 0.3839052}, + {-0.0000152, 0.0011001, 0.6477049}, + {-0.0000018, 0.0003541, 0.2069560}, + {0.0000001, 0.0000065, 0.0006164}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{54.142279, 42.542133, 21.883549, 18.160695, + 14.647103, 11.953711, 5.504517, 4.493556, + 2.786438, 1.272903}, + std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, + std::vector>{{0.0003173, -0.0002452}, + {-0.0012173, 0.0009251}, + {0.0024285, 0.0074957}, + {0.4356965, -0.1924747}, + {0.5270238, -0.3419074}, + {0.1113997, -0.1616307}, + {0.0125458, 0.5693056}, + {-0.0013115, 0.3815658}, + {0.0011886, 0.3477180}, + {-0.0000017, 0.0007246}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{27.700444, 21.210460, 8.945777, 7.285798, + 4.067033, 3.010777, 1.741365, 1.272903}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{{0.0011645}, + {0.0055366}, + {0.1802289}, + {0.1591255}, + {0.4583858}, + {0.1917747}, + {0.1924941}, + {0.0237763}}, + std::vector{5}, std::vector{5})}), + SlaterTypeAtom( + 30, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Zn + * + * Etot=-1777.567542549 Ekin=1777.567544767 + */ + SlaterTypeAtomicShell( + 0, + std::vector{56.124784, 48.111394, 34.485953, 33.388168, + 23.342782, 19.224010, 12.474380, 5.031119, + 3.977448, 1.663491, 1.107245, 1.106078}, + std::vector{2, 3, 3, 1, 3, 4, 3, 4, 2, 3, 4, 3}, + std::vector>{ + {0.0401607, -0.0124351, 0.0027616, -0.0005329}, + {0.0535646, -0.0154241, 0.0031872, -0.0006583}, + {0.1053009, -0.0371941, 0.0091482, -0.0016591}, + {0.8376894, -0.2586573, 0.0975879, -0.0225353}, + {0.0075995, 0.3422737, -0.1653311, 0.0393528}, + {-0.0004764, 0.3342921, -0.1370100, 0.0321109}, + {0.0002294, 0.4271521, -0.4714750, 0.1235116}, + {0.0000747, -0.0064731, -0.2009711, 0.0386465}, + {-0.0001551, 0.0153186, 1.4344400, -0.4044626}, + {-0.0000087, 0.0002046, 0.0019475, 0.5663940}, + {-0.0000072, 0.0001739, 0.0004520, -0.1282232}, + {0.0000133, -0.0003214, -0.0009017, 0.6238430}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{56.718520, 44.589775, 23.080841, 18.783225, + 15.170932, 12.348433, 5.638567, 4.583586, + 2.907812, 1.106078}, + std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, + std::vector>{{0.0003053, -0.0002517}, + {-0.0011084, 0.0009351}, + {0.0025926, 0.0075534}, + {0.4395912, -0.1973864}, + {0.5272539, -0.3500021}, + {0.1073302, -0.1608848}, + {0.0110555, 0.6182304}, + {-0.0009628, 0.4012290}, + {0.0009560, 0.2856661}, + {-0.0000058, 0.0005108}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{28.846191, 22.109077, 9.273020, 7.528954, + 4.190940, 3.116856, 1.852033, 1.106078}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{{0.0011930}, + {0.0056798}, + {0.1987342}, + {0.1730295}, + {0.4799928}, + {0.1915054}, + {0.1394555}, + {0.0005976}}, + std::vector{5}, std::vector{5})}), + SlaterTypeAtom( + 31, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ga + * + * Etot=-1923.059720564 Ekin=1923.059717924 + */ + SlaterTypeAtomicShell( + 0, + std::vector{58.129217, 49.800588, 35.678566, 34.165363, + 25.196439, 15.433431, 13.795817, 7.160881, + 5.016460, 3.508628, 1.226425, 1.173091}, + std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, + std::vector>{ + {0.0361110, -0.0111878, 0.0042686, -0.0011289}, + {0.0483131, -0.0141601, 0.0052733, -0.0014544}, + {0.0974941, -0.0328174, 0.0137263, -0.0034416}, + {0.8504654, -0.2635809, 0.1005355, -0.0249656}, + {0.0088048, 0.1509324, -0.0673400, 0.0158204}, + {0.0007574, -0.6084540, 0.2053214, -0.0496686}, + {-0.0009580, 1.4978661, -0.7155045, 0.1795366}, + {-0.0000809, 0.0117727, 0.5315133, -0.1798279}, + {0.0000167, -0.0014358, 0.6138889, -0.2078280}, + {-0.0000091, 0.0006739, 0.0490963, -0.1981349}, + {0.0000026, -0.0001311, -0.0013110, 1.1426637}, + {-0.0000013, 0.0000649, 0.0005851, 0.0353537}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{58.092383, 45.925977, 24.082133, 19.494780, + 15.815270, 12.915989, 5.949298, 4.802193, + 3.013120, 1.173091}, + std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, + std::vector>{{0.0003180, -0.0002384}, + {-0.0011125, 0.0009019}, + {0.0018940, 0.0070895}, + {0.4380129, -0.2002867}, + {0.5255413, -0.3531502}, + {0.1095861, -0.1649863}, + {0.0125567, 0.6228785}, + {-0.0011714, 0.4563620}, + {0.0009135, 0.2332295}, + {-0.0000166, 0.0004673}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{30.050487, 23.020612, 9.585062, 7.768024, + 4.351325, 3.272083, 2.044860, 1.173091}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{{0.0012110}, + {0.0058046}, + {0.2166264}, + {0.1810669}, + {0.4945447}, + {0.1750008}, + {0.0978471}, + {0.0003371}}, + std::vector{5}, std::vector{5})}), + SlaterTypeAtom( + 32, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ge + * + * Etot=-2075.086490667 Ekin=2075.086490249 + */ + SlaterTypeAtomicShell( + 0, + std::vector{60.410419, 51.716755, 36.938642, 35.115585, + 26.208278, 16.069421, 14.353675, 7.503796, + 5.367691, 3.949425, 1.367639, 1.062566}, + std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, + std::vector>{ + {0.0338728, -0.0105318, 0.0040614, -0.0011861}, + {0.0455735, -0.0133716, 0.0050184, -0.0015145}, + {0.0946232, -0.0323635, 0.0137474, -0.0038561}, + {0.8563626, -0.2663158, 0.1026459, -0.0277350}, + {0.0094009, 0.1448229, -0.0655693, 0.0168392}, + {0.0010277, -0.6057028, 0.2054160, -0.0530246}, + {-0.0013253, 1.5006896, -0.7238517, 0.1965087}, + {-0.0000882, 0.0129623, 0.4950984, -0.1915558}, + {0.0000251, -0.0020415, 0.6280730, -0.2022455}, + {-0.0000122, 0.0008293, 0.0704931, -0.2592230}, + {0.0000020, -0.0000819, -0.0001046, 1.1974781}, + {-0.0000007, 0.0000257, 0.0000935, 0.0105930}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{48.105192, 39.206452, 23.258904, 18.357385, + 13.225281, 6.763236, 5.752439, 4.709079, + 2.903905, 1.082624, 1.062566}, + std::vector{2, 3, 2, 3, 3, 2, 3, 4, 3, 3, 2}, + std::vector>{ + {-0.0071455, 0.0044105, -0.0010881}, + {-0.0159527, 0.0096813, -0.0023969}, + {0.3504787, -0.1646899, 0.0383415}, + {0.4317270, -0.1920360, 0.0433376}, + {0.3045145, -0.2930492, 0.0749122}, + {0.0253140, 0.4248728, -0.1285215}, + {-0.0031426, 0.6474510, -0.1896157}, + {0.0011554, 0.1938902, -0.0992463}, + {-0.0002723, 0.0226990, -0.1374114}, + {-0.0000506, -0.0000404, -0.0608055}, + {0.0000895, 0.0005565, 1.2118664}}, + std::vector{3, 3, 1}, std::vector{3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{31.101705, 23.869970, 9.908675, 8.007041, + 4.489476, 3.394937, 2.150520, 1.062566}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{{0.0012432}, + {0.0059034}, + {0.2335686}, + {0.1913422}, + {0.5112354}, + {0.1607867}, + {0.0537465}, + {0.0000082}}, + std::vector{5}, std::vector{5})}), + SlaterTypeAtom( + 33, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for As + * + * Etot=-2233.888333415 Ekin=2233.888335161 + */ + SlaterTypeAtomicShell( + 0, + std::vector{62.722113, 53.655034, 38.205753, 36.073902, + 27.199543, 16.710509, 14.917489, 7.870504, + 5.770042, 4.382332, 1.510080, 1.160525}, + std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, + std::vector>{ + {0.0318769, -0.0099435, 0.0038758, -0.0012238}, + {0.0431382, -0.0126878, 0.0048014, -0.0015489}, + {0.0919660, -0.0317799, 0.0137016, -0.0042192}, + {0.8616716, -0.2688267, 0.1047067, -0.0301507}, + {0.0099717, 0.1393847, -0.0640536, 0.0176691}, + {0.0013077, -0.6002070, 0.2042364, -0.0549256}, + {-0.0017082, 1.4998868, -0.7305630, 0.2101857}, + {-0.0000966, 0.0145794, 0.4465399, -0.1958674}, + {0.0000352, -0.0029312, 0.6404036, -0.1834757}, + {-0.0000165, 0.0010880, 0.1061444, -0.3277488}, + {0.0000025, -0.0000968, 0.0005392, 1.2201109}, + {-0.0000007, 0.0000267, -0.0000095, 0.0142554}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{50.112148, 40.770702, 24.029652, 19.126299, + 13.878221, 7.349770, 6.171504, 5.149749, + 3.373262, 1.219263, 1.160525}, + std::vector{2, 3, 2, 3, 3, 2, 3, 4, 3, 3, 2}, + std::vector>{ + {-0.0062944, 0.0041245, -0.0011339}, + {-0.0142165, 0.0091847, -0.0025319}, + {0.3461308, -0.1654166, 0.0425792}, + {0.4181209, -0.1857325, 0.0461048}, + {0.3116139, -0.2975515, 0.0845920}, + {0.0336384, 0.3726489, -0.1294308}, + {-0.0046123, 0.6721012, -0.2124741}, + {0.0018872, 0.1998072, -0.0962099}, + {-0.0006076, 0.0413126, -0.1760212}, + {-0.0001012, 0.0002096, -0.1942612}, + {0.0001653, 0.0003082, 1.3575238}}, + std::vector{3, 3, 2}, std::vector{3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{32.338729, 24.790487, 10.232415, 8.255651, + 4.658280, 3.508330, 2.126255, 1.160525}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{{0.0012433}, + {0.0059792}, + {0.2488856}, + {0.1965482}, + {0.5260243}, + {0.1448670}, + {0.0226817}, + {-0.0001195}}, + std::vector{5}, std::vector{5})}), + SlaterTypeAtom( + 34, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Se + * + * Etot=-2399.558572799 Ekin=2399.558572004 + */ + SlaterTypeAtomicShell( + 0, + std::vector{65.377692, 55.847293, 39.559848, 37.014548, + 28.120190, 17.319873, 15.459741, 8.280939, + 6.220585, 4.790636, 1.645411, 1.254113}, + std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, + std::vector>{ + {0.0294886, -0.0092274, 0.0036336, -0.0012246}, + {0.0403444, -0.0119081, 0.0045574, -0.0015533}, + {0.0894335, -0.0309538, 0.0134410, -0.0044756}, + {0.8673363, -0.2714113, 0.1068069, -0.0323426}, + {0.0109127, 0.1359108, -0.0630390, 0.0184134}, + {0.0019235, -0.5958107, 0.2046381, -0.0566440}, + {-0.0025526, 1.4979871, -0.7385055, 0.2224561}, + {-0.0001148, 0.0157863, 0.3832245, -0.1915327}, + {0.0000556, -0.0033847, 0.6571684, -0.1642356}, + {-0.0000245, 0.0011473, 0.1528048, -0.3969999}, + {0.0000036, -0.0001014, 0.0012177, 1.2400194}, + {-0.0000010, 0.0000239, -0.0001026, 0.0165309}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{51.128102, 41.788098, 24.775858, 19.694914, + 14.273209, 7.647620, 6.289116, 5.258312, + 3.668718, 1.334716, 1.254113}, + std::vector{2, 3, 2, 3, 3, 2, 3, 4, 3, 3, 2}, + std::vector>{ + {-0.0066788, 0.0043265, -0.0012880}, + {-0.0146156, 0.0093117, -0.0027829}, + {0.3490263, -0.1699996, 0.0472054}, + {0.4255058, -0.1959305, 0.0524476}, + {0.3045709, -0.3048252, 0.0943158}, + {0.0296043, 0.3968056, -0.1508313}, + {-0.0030929, 0.7050527, -0.2437728}, + {0.0015606, 0.1563336, -0.1027898}, + {-0.0006254, 0.0361537, -0.1741987}, + {-0.0000733, -0.0007234, -0.3120666}, + {0.0001187, 0.0015739, 1.4884451}}, + std::vector{3, 3, 3}, std::vector{3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{33.211161, 25.555288, 10.535250, 8.471194, + 4.847360, 3.668504, 2.235460, 1.254113}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{{0.0012980}, + {0.0060971}, + {0.2649436}, + {0.2015003}, + {0.5280554}, + {0.1202120}, + {0.0137631}, + {0.0001282}}, + std::vector{5}, std::vector{5})}), + SlaterTypeAtom( + 35, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Br + * + * Etot=-2572.045209144 Ekin=2572.045208992 + */ + SlaterTypeAtomicShell( + 0, + std::vector{67.294844, 57.492762, 40.727731, 37.992484, + 29.205536, 17.993320, 16.047646, 8.689741, + 6.726462, 5.212538, 1.777871, 1.294513}, + std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, + std::vector>{ + {0.0284514, -0.0089293, 0.0035506, -0.0012681}, + {0.0388811, -0.0114683, 0.0044332, -0.0015722}, + {0.0865955, -0.0306397, 0.0134741, -0.0048615}, + {0.8714492, -0.2734770, 0.1086981, -0.0343696}, + {0.0109695, 0.1295447, -0.0608860, 0.0189184}, + {0.0017623, -0.5897437, 0.2036528, -0.0567483}, + {-0.0023266, 1.4975680, -0.7445358, 0.2325419}, + {-0.0001175, 0.0181583, 0.3091277, -0.1866279}, + {0.0000556, -0.0045596, 0.6642492, -0.1282985}, + {-0.0000222, 0.0013261, 0.2179823, -0.4781425}, + {0.0000033, -0.0001139, 0.0019710, 1.2594980}, + {-0.0000008, 0.0000221, -0.0001773, 0.0167008}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{53.152376, 43.442647, 25.742380, 20.365726, + 14.707322, 8.473316, 6.551399, 5.251324, + 2.261388, 1.369469, 1.294513}, + std::vector{2, 3, 2, 3, 3, 2, 3, 4, 3, 3, 2}, + std::vector>{ + {-0.0070112, -0.0045240, -0.0013741}, + {-0.0152546, -0.0097033, -0.0029436}, + {0.3456798, 0.1732765, 0.0505046}, + {0.4334995, 0.2079504, 0.0594017}, + {0.3002518, 0.3194869, 0.1032941}, + {0.0276910, -0.3779156, -0.1447437}, + {0.0001093, -0.7849565, -0.3070457}, + {0.0002758, -0.1536839, -0.1866541}, + {-0.0001007, -0.0081695, 0.1181508}, + {-0.0000646, -0.0037504, -0.2553266}, + {0.0001281, 0.0077846, 1.2729773}}, + std::vector{3, 3, 3}, std::vector{3, 3, 1}), + SlaterTypeAtomicShell( + 2, + std::vector{34.378207, 26.422317, 10.855664, 8.697743, + 5.068949, 3.854851, 2.230536, 1.294513}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{{0.0013031}, + {0.0061606}, + {0.2787546}, + {0.2050742}, + {0.5248900}, + {0.1031747}, + {0.0083185}, + {-0.0000042}}, + std::vector{5}, std::vector{5})}), + SlaterTypeAtom( + 36, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Kr + * + * Etot=-2751.567391694 Ekin=2751.56739206 + */ + SlaterTypeAtomicShell( + 0, + std::vector{69.201790, 59.177858, 41.936246, 39.115180, + 29.930317, 18.521771, 16.538482, 9.323638, + 7.278250, 5.584657, 1.906199, 1.353182}, + std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, + std::vector>{ + {0.0288245, -0.0090699, 0.0036366, -0.0013574}, + {0.0391139, -0.0116240, 0.0045913, -0.0016709}, + {0.0872321, -0.0304409, 0.0132078, -0.0051250}, + {0.8705062, -0.2739195, 0.1099202, -0.0360170}, + {0.0109084, 0.1315698, -0.0614511, 0.0201325}, + {0.0019955, -0.5852963, 0.2068288, -0.0574341}, + {-0.0026601, 1.4900622, -0.7539215, 0.2429318}, + {-0.0001261, 0.0177891, 0.2018861, -0.1576341}, + {0.0000555, -0.0029199, 0.7137320, -0.1358824}, + {-0.0000208, 0.0008129, 0.2770243, -0.5364476}, + {0.0000037, -0.0001035, 0.0027137, 1.2764697}, + {-0.0000008, 0.0000145, -0.0002431, 0.0170976}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{55.043824, 45.044477, 26.630231, 21.305871, + 15.531247, 9.261751, 7.023782, 5.660143, + 2.584145, 1.442330, 1.353182}, + std::vector{2, 3, 2, 3, 3, 2, 3, 4, 3, 3, 2}, + std::vector>{ + {-0.0061112, -0.0041445, -0.0013491}, + {-0.0131859, -0.0088261, -0.0028718}, + {0.3362880, 0.1697586, 0.0522544}, + {0.4090954, 0.1932593, 0.0577485}, + {0.3153418, 0.3168204, 0.1086826}, + {0.0428210, -0.3045881, -0.1287952}, + {-0.0006273, -0.8146714, -0.3301925}, + {0.0005201, -0.1769232, -0.2055060}, + {-0.0002398, -0.0081013, 0.1274863}, + {-0.0001652, -0.0024515, -0.3305165}, + {0.0002999, 0.0040180, 1.3442564}}, + std::vector{3, 3, 3}, std::vector{3, 3, 2}), + SlaterTypeAtomicShell( + 2, + std::vector{35.500187, 27.356628, 11.193561, 8.909671, + 5.278971, 4.049296, 2.357725, 1.353182}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{{0.0012946}, + {0.0060604}, + {0.2919499}, + {0.2144848}, + {0.5141567}, + {0.0858503}, + {0.0070913}, + {-0.0000048}}, + std::vector{5}, std::vector{5})}), + SlaterTypeAtom( + 37, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Rb + * + * Etot=-2938.219928092 Ekin=2938.219927777 + */ + SlaterTypeAtomicShell( + 0, + std::vector{71.149733, 60.975180, 43.257856, 40.353213, + 30.610069, 18.978653, 16.972323, 10.189589, + 7.792649, 5.929193, 2.031862, 1.420277}, + std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, + std::vector>{ + {0.0301744, -0.0095204, 0.0038461, -0.0014846}, + {0.0402781, -0.0120499, 0.0048780, -0.0018046}, + {0.0902435, -0.0310742, 0.0131497, -0.0054340}, + {0.8658911, -0.2731646, 0.1106211, -0.0373520}, + {0.0112408, 0.1354983, -0.0622954, 0.0213980}, + {0.0025044, -0.5904514, 0.2167486, -0.0594532}, + {-0.0033597, 1.4904807, -0.7704531, 0.2552836}, + {-0.0001479, 0.0146678, 0.1105842, -0.1218866}, + {0.0000603, 0.0009157, 0.7610245, -0.1623305}, + {-0.0000231, -0.0000229, 0.3237940, -0.5805648}, + {0.0000045, -0.0000823, 0.0035388, 1.2916377}, + {-0.0000009, 0.0000044, -0.0003242, 0.0177554}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{57.378975, 46.928310, 27.753521, 22.214347, + 16.267955, 10.403879, 7.474201, 6.039786, + 2.800968, 1.521567, 1.420277}, + std::vector{2, 3, 2, 3, 3, 2, 3, 4, 3, 3, 2}, + std::vector>{ + {-0.0060980, -0.0043035, -0.0014526}, + {-0.0131145, -0.0091957, -0.0030941}, + {0.3250767, 0.1693817, 0.0544761}, + {0.3966035, 0.1902806, 0.0595039}, + {0.3160838, 0.3251698, 0.1170630}, + {0.0632801, -0.2601739, -0.1192316}, + {0.0005540, -0.8435361, -0.3528318}, + {0.0003314, -0.1954845, -0.2200506}, + {-0.0001090, -0.0098797, 0.1508235}, + {-0.0000731, -0.0039405, -0.3779373}, + {0.0001360, 0.0075979, 1.3744354}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{36.707772, 28.320179, 11.601158, 9.232610, + 5.523683, 4.174027, 2.116605, 1.420277}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{{0.0012620}, + {0.0058734}, + {0.2972293}, + {0.2175363}, + {0.5157255}, + {0.0744064}, + {0.0030585}, + {-0.0001323}}, + std::vector{5}, std::vector{5})}), + SlaterTypeAtom( + 38, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Sr + * + * Etot=-3131.373774334 Ekin=3131.373773565 + */ + SlaterTypeAtomicShell( + 0, + std::vector{55.832561, 47.667376, 39.546125, 27.408289, + 19.326156, 16.505756, 10.753302, 7.969094, + 5.847222, 2.227859, 2.221386, 1.397258, + 0.872953, 0.870502}, + std::vector{2, 3, 1, 4, 4, 2, 2, 3, 3, 4, 2, 3, 2, 3}, + std::vector>{ + {-0.0227814, -0.0465249, -0.0229133, -0.0085312, 0.0026139}, + {-0.0376329, -0.0678614, -0.0336902, -0.0126028, 0.0038666}, + {-0.9292809, -0.2938839, -0.1200758, -0.0426714, 0.0129467}, + {0.0344681, 0.1360559, 0.0798547, 0.0303344, -0.0093209}, + {0.0204385, 0.1105562, 0.1844267, 0.0850966, -0.0272066}, + {-0.0747146, 0.7693705, 0.4486027, 0.1843671, -0.0582265}, + {-0.0003537, 0.0992302, -0.1112054, -0.1152506, 0.0433539}, + {0.0000066, -0.0042587, -0.9110756, -0.3672756, 0.1109758}, + {0.0000602, 0.0020136, -0.2219798, -0.5449302, 0.2139755}, + {0.0000463, 0.0004976, -0.0019591, -0.0201191, -0.1659523}, + {-0.0000540, -0.0007326, 0.0002874, 1.3925711, -0.7394497}, + {-0.0001193, -0.0010397, 0.0041917, 0.0276140, -0.6255936}, + {0.0001410, 0.0011764, -0.0046894, -0.0225586, 1.5277797}, + {-0.0000467, -0.0003833, 0.0015364, 0.0078800, 0.3609472}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{62.275951, 49.890204, 28.352566, 22.968318, + 16.945207, 12.578046, 7.939440, 5.763893, + 2.759686, 1.753375, 0.870502}, + std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0041086, 0.0025912, -0.0009746}, + {-0.0100489, 0.0063353, -0.0024031}, + {0.3278177, -0.1427271, 0.0460990}, + {0.3928178, -0.1495711, 0.0427462}, + {0.3361405, -0.2591225, 0.0989934}, + {0.0431626, 0.1256248, -0.0752467}, + {0.0018287, 0.7116426, -0.2281066}, + {0.0001582, 0.3392404, -0.3666722}, + {-0.0000027, 0.0052204, 0.2910393}, + {-0.0000069, -0.0020713, 0.8969169}, + {0.0000017, 0.0001151, 0.0063026}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{37.420815, 28.965002, 11.860054, 9.326124, + 5.605752, 4.182849, 1.987580, 0.870502}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{{0.0013332}, + {0.0060384}, + {0.3194722}, + {0.2456156}, + {0.4865553}, + {0.0502173}, + {0.0004941}, + {0.0000263}}, + std::vector{5}, std::vector{5})}), + SlaterTypeAtom( + 39, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Y + * + * Etot=-3331.472879932 Ekin=3331.472882755 + */ + SlaterTypeAtomicShell( + 0, + std::vector{56.850413, 48.677772, 40.477134, 28.229729, + 20.177540, 17.391445, 11.900211, 8.437033, + 6.331381, 2.484842, 1.991798, 1.509806, + 0.942943, 0.933328}, + std::vector{2, 3, 1, 4, 4, 2, 2, 3, 3, 4, 2, 3, 2, 3}, + std::vector>{ + {-0.0214884, -0.0477543, -0.0236554, -0.0093144, 0.0030329}, + {-0.0352149, -0.0680503, -0.0340262, -0.0135219, 0.0043603}, + {-0.9333391, -0.2958660, -0.1219242, -0.0453106, 0.0147250}, + {0.0311292, 0.1358306, 0.0778374, 0.0308867, -0.0104084}, + {0.0165528, 0.1239226, 0.1783849, 0.0905461, -0.0296629}, + {-0.0680055, 0.7123916, 0.4007809, 0.1833170, -0.0600751}, + {0.0005046, 0.1465357, -0.0176739, -0.0893701, 0.0326458}, + {-0.0002484, -0.0028644, -0.8804742, -0.3342446, 0.1099516}, + {0.0001904, 0.0017995, -0.2863184, -0.5835241, 0.2325300}, + {0.0001119, 0.0006201, 0.0010634, -0.4790062, 0.0354291}, + {-0.0001277, -0.0008343, -0.0038571, 1.7897552, -1.0313357}, + {-0.0001698, -0.0007143, 0.0006576, -0.0569498, -0.3966628}, + {0.0002001, 0.0008217, -0.0007022, 0.0252259, 1.5611187}, + {-0.0000646, -0.0002622, 0.0002222, -0.0060161, 0.2140588}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{63.029145, 50.693725, 28.596183, 23.345978, + 17.498579, 13.559960, 8.327672, 6.071610, + 2.892623, 1.902480, 0.933328}, + std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0035942, 0.0024085, -0.0009643}, + {-0.0087501, 0.0057996, -0.0023296}, + {0.3391940, -0.1491701, 0.0510478}, + {0.3904208, -0.1479511, 0.0443389}, + {0.3104795, -0.2619028, 0.1097234}, + {0.0558290, 0.1089825, -0.0731069}, + {0.0025633, 0.7145623, -0.2422726}, + {0.0000103, 0.3564577, -0.3924729}, + {0.0000012, 0.0059664, 0.4418484}, + {-0.0000070, -0.0030149, 0.7611566}, + {0.0000019, 0.0001170, 0.0074626}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{38.369940, 29.841335, 12.267012, 9.649812, + 5.936284, 4.571744, 2.228486, 0.933328}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{{0.0013296}, + {0.0058586}, + {0.3227327}, + {0.2443064}, + {0.4775446}, + {0.0523989}, + {0.0007909}, + {-0.0000252}}, + std::vector{5}, std::vector{5})}), + SlaterTypeAtom( + 40, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Zr + * + * Etot=-3538.809302333 Ekin=3538.809299988 + */ + SlaterTypeAtomicShell( + 0, + std::vector{58.988353, 50.489673, 41.797820, 29.344692, + 20.990474, 18.163822, 12.343777, 8.654904, + 6.409740, 2.637269, 2.558706, 1.619432, + 0.942882, 0.942815}, + std::vector{2, 3, 1, 4, 4, 2, 2, 3, 3, 4, 2, 3, 2, 3}, + std::vector>{ + {-0.0249146, -0.0476167, -0.0235945, -0.0094099, 0.0029843}, + {-0.0393088, -0.0679106, -0.0340347, -0.0136630, 0.0043363}, + {-0.9241489, -0.2936026, -0.1219059, -0.0460527, 0.0144250}, + {0.0346627, 0.1421329, 0.0791711, 0.0319456, -0.0101868}, + {0.0181514, 0.1466750, 0.1844239, 0.0923889, -0.0307207}, + {-0.0755356, 0.6682452, 0.3697017, 0.1704706, -0.0565352}, + {0.0002656, 0.1625641, 0.0167871, -0.0781160, 0.0345710}, + {-0.0002278, -0.0035853, -0.9371970, -0.4014439, 0.1265748}, + {0.0002029, 0.0021286, -0.2392804, -0.6471225, 0.2632379}, + {0.0000935, 0.0005251, -0.0017611, -0.0066072, -0.1537336}, + {-0.0001097, -0.0008104, -0.0004017, 1.4622462, -0.7747059}, + {-0.0001487, -0.0006983, 0.0023738, 0.0251332, -0.4844275}, + {0.0001551, 0.0006943, -0.0023132, -0.0183385, 1.5531235}, + {-0.0000570, -0.0002534, 0.0008540, 0.0047692, 0.1657494}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{64.011332, 51.677914, 29.333676, 23.977773, + 18.149720, 14.407147, 8.665279, 6.373664, + 3.175024, 1.990389, 0.942815}, + std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0037754, 0.0025808, -0.0010762}, + {-0.0089619, 0.0060609, -0.0025367}, + {0.3411613, -0.1518465, 0.0530951}, + {0.3880556, -0.1461293, 0.0432763}, + {0.2958210, -0.2646858, 0.1174702}, + {0.0703046, 0.0954824, -0.0734511}, + {0.0030787, 0.7185904, -0.2442064}, + {-0.0001458, 0.3632938, -0.4256628}, + {0.0000138, 0.0057285, 0.3825252}, + {-0.0000272, -0.0018345, 0.8412707}, + {0.0000020, 0.0001171, 0.0055847}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{39.278830, 31.447784, 19.678245, 12.159796, + 10.898047, 8.338689, 5.968890, 3.563894, + 2.122982, 1.322001, 0.942815}, + std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, + std::vector>{{0.0024778, -0.0005023}, + {0.0092284, -0.0018692}, + {0.0252233, -0.0039917}, + {0.3525257, -0.0979810}, + {0.1835480, -0.0437676}, + {0.3667411, -0.1032314}, + {0.1714300, -0.1068578}, + {0.0192532, 0.1772681}, + {-0.0004612, 0.4789263}, + {0.0003320, 0.4839674}, + {-0.0000739, 0.0285444}}, + std::vector{5, 2}, std::vector{5, 0})}), + SlaterTypeAtom( + 41, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Nb + * + * Etot=-3753.389511414 Ekin=3753.389509791 + */ + SlaterTypeAtomicShell( + 0, + std::vector{70.434246, 62.938555, 53.062101, 48.279886, + 24.843872, 22.087857, 14.193982, 9.738431, + 8.235779, 7.847702, 5.162961, 3.580662, + 2.594787, 1.040300}, + std::vector{2, 3, 1, 3, 3, 4, 4, 3, 4, 1, 3, 3, 3, 2}, + std::vector>{ + {0.1290034, -0.0704899, 0.0324561, -0.0126018}, + {0.1178289, -0.0628696, 0.0286478, -0.0111344}, + {0.6692351, -0.2534954, 0.1100880, -0.0423697}, + {0.1513710, -0.1021364, 0.0497600, -0.0194048}, + {-0.0030752, 0.4544683, -0.2405728, 0.0928315}, + {-0.0079037, 0.1296247, -0.1750770, 0.0729329}, + {-0.0065843, -0.0879710, -0.0530059, -0.0189565}, + {-0.0026120, -0.1309517, 1.0722493, -0.4519600}, + {-0.0007804, -0.0027199, 0.3029841, -0.3984411}, + {0.0247742, 0.7029101, -0.3657820, 0.1444695}, + {0.0003054, -0.0004198, 0.0265299, 0.0987393}, + {-0.0001080, 0.0000481, -0.0001361, 0.8270712}, + {0.0000307, -0.0000444, 0.0008765, 0.3623462}, + {-0.0000025, 0.0000026, -0.0000137, 0.0013187}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{65.199713, 52.729978, 29.992350, 24.612792, + 18.951711, 15.376183, 9.020173, 6.686836, + 3.457967, 2.063821, 1.040300}, + std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0037213, 0.0026759, -0.0011827}, + {-0.0087380, 0.0062071, -0.0027560}, + {0.3438854, -0.1550368, 0.0554267}, + {0.3806738, -0.1400630, 0.0397553}, + {0.2723413, -0.2628129, 0.1252819}, + {0.0969914, 0.0735162, -0.0705262}, + {0.0037839, 0.7184633, -0.2424240}, + {-0.0003819, 0.3749154, -0.4528530}, + {0.0000462, 0.0060668, 0.3691760}, + {-0.0000594, -0.0011629, 0.8678025}, + {0.0000045, 0.0001696, 0.0062725}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{40.650074, 32.437413, 20.078925, 12.080830, + 10.464042, 8.390534, 6.101120, 3.367428, + 2.075086, 1.323833, 1.040300}, + std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, + std::vector>{{0.0025565, -0.0005228}, + {0.0098231, -0.0020073}, + {0.0290402, -0.0046669}, + {0.3991230, -0.1137232}, + {0.2007647, -0.0412890}, + {0.3207356, -0.1067723}, + {0.1514425, -0.0794418}, + {0.0105147, 0.2495784}, + {-0.0005552, 0.4717170}, + {0.0003321, 0.3803110}, + {-0.0000832, 0.0671058}}, + std::vector{5, 4}, std::vector{5, 0})}), + SlaterTypeAtom( + 42, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Mo + * + * Etot=-3975.333700239 Ekin=3975.333703157 + */ + SlaterTypeAtomicShell( + 0, + std::vector{70.316851, 64.120950, 63.625487, 49.808698, + 34.252894, 29.656433, 17.266950, 11.512370, + 9.035370, 8.397517, 7.658879, 3.832086, + 2.741544, 1.104770}, + std::vector{2, 3, 1, 3, 3, 4, 2, 3, 3, 4, 3, 3, 3, 2}, + std::vector>{ + {0.2428114, 0.1075843, 0.0559522, -0.0232348}, + {0.1669316, 0.0734835, 0.0381921, -0.0158374}, + {0.5297067, 0.1689908, 0.0711541, -0.0277235}, + {0.1580516, 0.1128272, 0.0697926, -0.0302564}, + {0.0079361, 0.0092148, 0.0972063, -0.0516256}, + {-0.0002918, -0.0919812, 0.0153991, -0.0158612}, + {-0.0000888, -1.0075960, -0.7804026, 0.3519734}, + {0.0002968, -0.0382176, 0.0482299, -0.1126817}, + {0.0010566, -0.0127073, 0.1961093, -1.0471199}, + {0.0015077, -0.0368389, -0.6079659, -0.8304720}, + {-0.0027904, 0.0632866, 1.5213946, 1.1652563}, + {0.0000216, -0.0000940, 0.0036936, 0.8502204}, + {-0.0000066, 0.0000671, 0.0003928, 0.3948471}, + {0.0000007, -0.0000048, 0.0000160, 0.0015481}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{67.334203, 54.308953, 30.593445, 25.228887, + 20.008098, 16.554814, 9.387916, 6.998049, + 3.663438, 2.173314, 1.104770}, + std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0032884, 0.0025950, -0.0012358}, + {-0.0078800, 0.0061310, -0.0029311}, + {0.3463326, -0.1583131, 0.0582957}, + {0.3724033, -0.1291347, 0.0330569}, + {0.2227741, -0.2498777, 0.1324464}, + {0.1494521, 0.0363409, -0.0622980}, + {0.0052286, 0.7165948, -0.2454491}, + {-0.0009241, 0.3887461, -0.4794905}, + {0.0001639, 0.0067935, 0.3803921}, + {-0.0001437, -0.0012075, 0.8696801}, + {0.0000154, 0.0001964, 0.0067032}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{41.841533, 33.283867, 20.477569, 12.828420, + 10.862802, 8.442859, 6.230335, 3.541145, + 2.200444, 1.415655, 1.104770}, + std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, + std::vector>{{0.0023119, -0.0004590}, + {0.0090703, -0.0017933}, + {0.0251736, -0.0031474}, + {0.3791761, -0.1168373}, + {0.2660570, -0.0629910}, + {0.3089784, -0.1175010}, + {0.1226452, -0.0716590}, + {0.0084224, 0.2787089}, + {-0.0003599, 0.4872541}, + {0.0001642, 0.3562264}, + {-0.0000602, 0.0533408}}, + std::vector{5, 5}, std::vector{5, 0})}), + SlaterTypeAtom( + 43, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Tc + * + * Etot=-4204.594355021 Ekin=4204.59434964 + */ + SlaterTypeAtomicShell( + 0, + std::vector{63.459187, 54.494318, 44.883169, 32.396317, + 23.922921, 21.266159, 15.024147, 9.711884, + 7.457529, 3.319045, 2.782002, 1.967616, + 1.010253, 1.009785}, + std::vector{2, 3, 1, 4, 4, 2, 2, 3, 3, 4, 2, 3, 2, 3}, + std::vector>{ + {0.0236719, -0.0483387, 0.0236122, -0.0102169, 0.0032264}, + {0.0362553, -0.0668604, 0.0331445, -0.0145461, 0.0045900}, + {0.9264112, -0.2961286, 0.1255338, -0.0501783, 0.0155741}, + {-0.0307091, 0.1372237, -0.0679702, 0.0287014, -0.0091541}, + {-0.0117065, 0.1717360, -0.1497605, 0.0880150, -0.0293672}, + {0.0691396, 0.4551932, -0.1821582, 0.1139048, -0.0391077}, + {-0.0016270, 0.3565580, -0.2921268, 0.0238320, 0.0022333}, + {0.0004401, -0.0011032, 0.9120836, -0.3681955, 0.1114915}, + {-0.0003527, 0.0016908, 0.3013310, -0.7526050, 0.2950714}, + {-0.0001386, 0.0005443, -0.0025622, -0.1628207, -0.0070789}, + {0.0001768, -0.0008705, 0.0082201, 1.6233489, -0.7981527}, + {0.0000923, -0.0002815, 0.0004739, 0.0052523, -0.3499030}, + {-0.0000792, 0.0002209, -0.0003649, -0.0055635, 1.4187924}, + {0.0000334, -0.0000989, 0.0001441, -0.0001872, 0.0752041}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{67.772730, 55.044142, 31.433532, 25.888684, + 22.027894, 17.679727, 9.789992, 7.317539, + 3.784492, 2.316428, 1.009785}, + std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0040050, 0.0032859, -0.0016951}, + {-0.0091336, 0.0073964, -0.0038277}, + {0.3484572, -0.1625861, 0.0626702}, + {0.3512090, -0.0962222, 0.0112120}, + {0.1627990, -0.2176192, 0.1316264}, + {0.2293541, -0.0440209, -0.0287739}, + {0.0059663, 0.7081094, -0.2503335}, + {-0.0010867, 0.4107727, -0.5074785}, + {0.0001524, 0.0073977, 0.4202982}, + {-0.0001351, -0.0016141, 0.8439390}, + {0.0000102, 0.0001247, 0.0045077}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{43.402296, 34.449464, 21.222767, 13.210700, + 11.054045, 8.765156, 6.597644, 3.852519, + 2.437104, 1.563023, 1.009785}, + std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, + std::vector>{{0.0021140, -0.0004487}, + {0.0084309, -0.0017880}, + {0.0224561, -0.0027313}, + {0.3910834, -0.1324984}, + {0.2796358, -0.0728155}, + {0.2781394, -0.1238812}, + {0.1264591, -0.0826318}, + {0.0094279, 0.2762275}, + {-0.0002445, 0.5334157}, + {0.0000699, 0.3622873}, + {-0.0000092, 0.0072198}}, + std::vector{5, 5}, std::vector{5, 0})}), + SlaterTypeAtom( + 44, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ru + * + * Etot=-4441.321952305 Ekin=4441.321950672 + */ + SlaterTypeAtomicShell( + 0, + std::vector{69.167117, 62.279945, 58.825221, 47.281849, + 32.223937, 24.884214, 19.006287, 16.362574, + 11.204522, 11.202035, 8.027154, 4.223517, + 2.734310, 1.167416}, + std::vector{2, 3, 1, 3, 3, 4, 2, 4, 3, 4, 3, 3, 2, 2}, + std::vector>{ + {0.1791679, 0.1232829, 0.0542101, -0.0206093}, + {0.1480122, 0.1019294, 0.0446273, -0.0170118}, + {0.6392339, 0.2047137, 0.0872987, -0.0350962}, + {0.0968192, 0.1686445, 0.0775141, -0.0283774}, + {-0.1003045, 0.2730322, 0.0836706, -0.0232034}, + {-0.0723659, 0.1754813, -0.0487716, 0.0207137}, + {0.1736176, -1.6089906, -0.7274971, 0.2561544}, + {-0.0118142, -0.0191037, -0.0568524, -0.0968665}, + {0.0115280, -0.0050933, 0.5378679, 0.0446249}, + {-0.0048459, 0.0008659, 0.2447690, -0.2330848}, + {0.0006163, -0.0001650, 0.4602255, -0.6621862}, + {-0.0000265, 0.0001837, 0.0056119, 0.5327631}, + {0.0000143, -0.0000222, 0.0002202, 0.8273787}, + {-0.0000006, 0.0000029, 0.0000512, 0.0014500}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{69.428903, 56.654105, 32.958018, 27.420208, + 23.034579, 18.098323, 10.126508, 7.633018, + 4.046388, 2.387330, 1.167416}, + std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0045575, 0.0036738, -0.0019418}, + {-0.0099379, 0.0079666, -0.0042299}, + {0.3326425, -0.1570746, 0.0615651}, + {0.2991799, -0.0846934, 0.0103489}, + {0.2394590, -0.2252312, 0.1271941}, + {0.2232088, -0.0648898, -0.0160576}, + {0.0058703, 0.7031403, -0.2431654}, + {-0.0011210, 0.4205376, -0.5306555}, + {0.0001290, 0.0084384, 0.4079783}, + {-0.0001297, -0.0013621, 0.8641498}, + {0.0000105, 0.0002325, 0.0068259}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{43.919269, 35.195776, 21.834796, 13.398607, + 11.367159, 9.051785, 6.719894, 3.829794, + 2.413988, 1.540748, 1.167416}, + std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, + std::vector>{{0.0024453, -0.0005226}, + {0.0091216, -0.0019431}, + {0.0274107, -0.0039495}, + {0.4012721, -0.1363980}, + {0.2630635, -0.0608944}, + {0.2932569, -0.1420706}, + {0.1116493, -0.0548364}, + {0.0059421, 0.3354492}, + {0.0003510, 0.4785517}, + {0.0001443, 0.3262991}, + {0.0000460, 0.0456467}}, + std::vector{5, 5}, std::vector{5, 2})}), + SlaterTypeAtom( + 45, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Rh + * + * Etot=-4685.664166697 Ekin=4685.664162208 + */ + SlaterTypeAtomicShell( + 0, + std::vector{75.823917, 67.136931, 59.033655, 44.128347, + 32.577254, 26.722176, 26.701689, 19.404845, + 10.124838, 7.383255, 7.377173, 4.176825, + 3.009481, 1.204957}, + std::vector{2, 3, 1, 4, 2, 2, 3, 3, 3, 3, 4, 3, 3, 2}, + std::vector>{ + {0.1071012, -0.0449481, 0.0209247, -0.0092449}, + {0.1086305, -0.0449612, 0.0207145, -0.0089484}, + {0.6578003, -0.2110404, 0.0905210, -0.0368527}, + {-0.0853189, 0.0640321, -0.0372273, 0.0202779}, + {0.4541279, -0.0045013, -0.2116931, 0.1937841}, + {-0.2336741, -0.0130796, 0.3338979, -0.3027790}, + {0.0498724, 0.6072363, -0.4445570, 0.2620081}, + {-0.0012238, 0.3892791, -0.3220519, 0.1230201}, + {0.0000119, 0.0104256, 1.0094401, -0.2871978}, + {-0.0000255, -0.0065134, 0.2256024, -0.8202565}, + {0.0000114, 0.0026522, -0.0193837, 0.3925951}, + {0.0000037, -0.0003493, 0.0028580, 0.8845411}, + {-0.0000007, 0.0000600, 0.0005811, 0.3109005}, + {0.0000001, -0.0000057, 0.0000010, 0.0011770}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{71.413902, 58.292587, 33.909267, 28.554803, + 24.386089, 18.626594, 10.451995, 7.915398, + 4.257851, 2.495199, 1.204957}, + std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0046486, 0.0037822, -0.0020453}, + {-0.0101311, 0.0081678, -0.0044258}, + {0.3298160, -0.1572347, 0.0627652}, + {0.2440335, -0.0585198, -0.0003663}, + {0.2846288, -0.2344154, 0.1288607}, + {0.2367650, -0.0921999, -0.0002297}, + {0.0049117, 0.7075393, -0.2478958}, + {-0.0006557, 0.4221176, -0.5507291}, + {-0.0000520, 0.0088603, 0.4114183}, + {-0.0000224, -0.0011526, 0.8739274}, + {-0.0000047, 0.0002251, 0.0069339}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{45.122514, 36.167790, 22.243792, 13.619067, + 11.800818, 9.470982, 6.973715, 3.912689, + 2.482661, 1.589713, 1.204957}, + std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, + std::vector>{{0.0027216, -0.0005770}, + {0.0101854, -0.0021640}, + {0.0352336, -0.0051951}, + {0.4024365, -0.1456529}, + {0.2370888, -0.0459645}, + {0.3083209, -0.1634305}, + {0.1108499, -0.0402472}, + {0.0045969, 0.3670030}, + {0.0007399, 0.4704867}, + {0.0000766, 0.3057563}, + {0.0001085, 0.0377505}}, + std::vector{5, 5}, std::vector{5, 3})}), + SlaterTypeAtom( + 46, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Pd + * + * Etot=-4937.675923704 Ekin=4937.675927723 + */ + SlaterTypeAtomicShell( + 0, + std::vector{77.029845, 69.840091, 65.668391, 54.310004, + 38.997941, 32.710801, 19.272829, 18.835602, + 13.463015, 12.999127, 8.737583, 4.594464, + 2.953575, 1.242716}, + std::vector{2, 3, 1, 3, 3, 4, 2, 4, 3, 4, 3, 3, 2, 2}, + std::vector>{ + {0.2018204, -0.0970988, 0.0500081, -0.0214682}, + {0.1537354, -0.0726376, 0.0375038, -0.0160120}, + {0.5795954, -0.1862663, 0.0803352, -0.0330746}, + {0.1546098, -0.1141952, 0.0639958, -0.0282879}, + {0.0067230, -0.0228669, 0.0791030, -0.0420370}, + {0.0027647, 0.0825778, 0.0245298, -0.0243930}, + {-0.0033387, 1.0300181, -0.7038575, 0.3099391}, + {0.0033351, 0.0115603, 0.1983130, -0.1549859}, + {-0.0043117, 0.0188292, -0.1920318, 0.2187004}, + {0.0016088, -0.0026725, 0.5880246, -0.2442546}, + {-0.0002634, 0.0004227, 0.5696696, -0.8014019}, + {0.0000391, -0.0002288, 0.0067751, 0.5353046}, + {-0.0000210, 0.0000387, 0.0001840, 0.8457249}, + {0.0000013, -0.0000040, 0.0000600, 0.0016595}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{67.203163, 56.595033, 35.847961, 31.249077, + 26.841348, 19.603644, 10.803310, 8.224438, + 4.449596, 2.601753, 1.242716}, + std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0103460, 0.0094480, -0.0056890}, + {-0.0177789, 0.0162023, -0.0097711}, + {0.3264580, -0.1689295, 0.0740768}, + {0.0987869, 0.0176015, -0.0363091}, + {0.3963705, -0.2734691, 0.1456666}, + {0.2860596, -0.1405867, 0.0242189}, + {0.0073168, 0.7019128, -0.2483983}, + {-0.0017500, 0.4334627, -0.5705612}, + {0.0001995, 0.0097966, 0.4142719}, + {-0.0001796, -0.0012499, 0.8796408}, + {0.0000143, 0.0002474, 0.0074480}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{46.454482, 37.217129, 22.854553, 14.037836, + 11.992854, 9.829564, 7.410295, 4.055826, + 2.560909, 1.630550, 1.242716}, + std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, + std::vector>{{0.0025833, -0.0005500}, + {0.0097341, -0.0020708}, + {0.0335069, -0.0047590}, + {0.4078367, -0.1523392}, + {0.2570812, -0.0490615}, + {0.2709085, -0.1660975}, + {0.1207242, -0.0360650}, + {0.0067498, 0.3893690}, + {0.0002826, 0.4753941}, + {0.0005217, 0.2870992}, + {-0.0000039, 0.0292005}}, + std::vector{5, 5}, std::vector{5, 4})}), + SlaterTypeAtom( + 47, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ag + * + * Etot=-5197.48132816 Ekin=5197.481329747 + */ + SlaterTypeAtomicShell( + 0, + std::vector{96.205766, 92.007782, 69.316325, 58.276640, + 37.009771, 31.058364, 25.210376, 20.931374, + 12.923312, 12.019269, 7.600018, 3.561582, + 2.418015, 1.284773}, + std::vector{1, 2, 2, 3, 4, 4, 2, 3, 3, 4, 2, 2, 1, 2}, + std::vector>{ + {-0.3376442, 0.1086918, 0.0471120, -0.0222314}, + {-0.0857809, 0.0268566, 0.0117398, -0.0055849}, + {-0.5008874, 0.2053896, 0.0909734, -0.0431802}, + {-0.1699084, 0.1182025, 0.0557643, -0.0271832}, + {0.0127512, -0.0504422, -0.0130550, 0.0033385}, + {0.0096268, -0.1351971, -0.0811930, 0.0420014}, + {-0.0472836, -0.5191002, -0.2828634, 0.1416154}, + {0.0025700, -0.4343667, -0.4314174, 0.2702443}, + {-0.0003137, -0.0159702, 0.2386286, 0.3210625}, + {0.0002702, 0.0023666, 0.4161500, -0.1154766}, + {-0.0001834, -0.0002726, 0.6169098, -1.7400495}, + {0.0000255, 0.0002857, 0.0022902, 1.0643406}, + {-0.0000268, -0.0001337, 0.0022665, 0.6623517}, + {0.0000007, 0.0000029, -0.0000292, 0.0000744}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{46.559221, 41.455427, 35.819990, 23.244138, + 19.003003, 10.859053, 8.310115, 4.850725, + 3.372303, 2.438419, 1.284773}, + std::vector{2, 3, 4, 2, 3, 3, 3, 2, 2, 2, 2}, + std::vector>{ + {0.0097705, 0.0394441, -0.0279194}, + {0.0359924, 0.0790464, -0.0544000}, + {0.0397502, 0.0725368, -0.0497524}, + {-0.9205467, -0.6129768, 0.3012743}, + {-0.1879899, -0.0734110, -0.0221252}, + {-0.0026539, 0.7816821, -0.3215567}, + {-0.0004771, 0.3350763, -0.6653775}, + {0.0008558, 0.0213847, 0.0392216}, + {-0.0003739, -0.0005927, 0.9617731}, + {0.0001694, 0.0011472, 0.4334011}, + {-0.0000112, -0.0000017, 0.0027405}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{47.563072, 38.124644, 23.402528, 14.295548, + 12.300093, 10.273766, 7.691333, 4.178313, + 2.645050, 1.700613, 1.284773}, + std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, + std::vector>{{0.0026889, -0.0005740}, + {0.0100888, -0.0021493}, + {0.0361618, -0.0052381}, + {0.4167390, -0.1608625}, + {0.2373092, -0.0337440}, + {0.2746241, -0.1832996}, + {0.1236067, -0.0286646}, + {0.0050200, 0.4128593}, + {0.0000264, 0.4652739}, + {-0.0000600, 0.2726433}, + {0.0000366, 0.0285072}}, + std::vector{5, 5}, std::vector{5, 5})}), + SlaterTypeAtom( + 48, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Cd + * + * Etot=-5464.878604577 Ekin=5464.878604622 + */ + SlaterTypeAtomicShell( + 0, + std::vector{83.241314, 74.097257, 57.013483, 56.271343, + 37.173267, 35.081552, 20.121467, 13.161690, + 10.128010, 6.928708, 3.638910, 2.408334, + 1.385266, 1.047220}, + std::vector{2, 3, 1, 3, 3, 4, 2, 4, 4, 1, 2, 2, 1, 2}, + std::vector>{ + {-0.0811541, 0.0570071, 0.0236004, -0.0055631, 0.0008701}, + {-0.0773673, 0.0527000, 0.0212958, -0.0051236, 0.0008094}, + {-0.7640362, 0.2488285, 0.0759775, -0.0159578, 0.0022237}, + {-0.1286896, 0.1089940, 0.0499728, -0.0119079, 0.0019371}, + {-0.0079223, 0.0371403, 0.0798285, -0.0298952, 0.0068381}, + {0.0018591, -0.0866111, -0.0014448, -0.0071460, 0.0030443}, + {-0.0009174, -1.0207322, -1.0684982, 0.6089006, -0.1830231}, + {-0.0000772, 0.0083822, 0.5290895, -0.3085116, 0.0890768}, + {-0.0000735, 0.0099951, 0.1788734, -0.4956554, 0.1813758}, + {0.0004519, -0.0590514, 0.7400275, -0.6916589, 0.2924009}, + {-0.0000123, 0.0011059, 0.0060670, 1.4790337, -0.3264096}, + {0.0000082, -0.0008453, -0.0009327, 0.0869634, -0.0459377}, + {-0.0000055, 0.0005878, 0.0005805, -0.0105546, -0.6097235}, + {0.0000006, -0.0000643, -0.0000650, 0.0012931, 1.4029963}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{45.590143, 40.452978, 35.227058, 24.560040, + 18.494253, 13.375523, 12.492308, 7.727315, + 3.469794, 2.496341, 1.047220}, + std::vector{2, 3, 4, 2, 3, 3, 4, 2, 2, 2, 2}, + std::vector>{ + {0.0930886, 0.1233108, -0.0816099}, + {0.1822696, 0.2239033, -0.1466644}, + {0.1367408, 0.1667356, -0.1090997}, + {-1.2344683, -0.9822888, 0.5897455}, + {-0.1942605, -0.1244708, 0.0959116}, + {0.0258144, 0.1402810, 0.2344330}, + {-0.0121504, 0.2932974, -0.0489109}, + {0.0049171, 0.7745982, -1.2885544}, + {-0.0001556, 0.0050509, 1.0973628}, + {0.0001252, -0.0001734, 0.3406406}, + {-0.0000083, 0.0000184, 0.0009110}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{48.197499, 38.917760, 23.971606, 14.574248, + 12.816805, 10.561976, 7.894193, 4.252198, + 2.707643, 1.782312, 1.047220}, + std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, + std::vector>{{0.0030242, -0.0006672}, + {0.0107823, -0.0023771}, + {0.0418654, -0.0065555}, + {0.4139823, -0.1724647}, + {0.2229933, -0.0268978}, + {0.2944709, -0.2084554}, + {0.1127872, -0.0079414}, + {0.0048100, 0.4528905}, + {-0.0003696, 0.4862047}, + {0.0001149, 0.2195409}, + {-0.0000185, 0.0012032}}, + std::vector{5, 5}, std::vector{5, 5})}), + SlaterTypeAtom( + 49, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for In + * + * Etot=-5739.978386638 Ekin=5739.978378069 + */ + SlaterTypeAtomicShell( + 0, + std::vector{83.933502, 62.707779, 51.070721, 37.358361, + 23.825100, 23.806004, 16.775088, 13.128081, + 11.146827, 9.114307, 3.788603, 2.378645, + 1.102125, 1.101866}, + std::vector{1, 3, 1, 4, 3, 2, 3, 4, 2, 3, 2, 2, 2, 3}, + std::vector>{ + {0.0225622, 0.0424295, -0.0185522, 0.0078652, -0.0022556}, + {-0.0251208, -0.0419670, 0.0188962, -0.0081027, 0.0023498}, + {-0.9772211, -0.3896011, 0.1705401, -0.0728895, 0.0209596}, + {0.0289174, 0.0977759, -0.0316202, 0.0111993, -0.0028375}, + {0.0272873, 0.4128459, -0.4535252, 0.1839230, -0.0463873}, + {-0.0789229, 0.5572575, -0.3896646, 0.0450938, 0.0162177}, + {0.0042432, 0.2019082, -0.4212742, -0.2835875, 0.1976860}, + {0.0033340, 0.0475135, 0.3027331, -0.3817589, 0.1802430}, + {-0.0093935, -0.1836872, 1.0506147, 0.2480278, -0.2569267}, + {-0.0004269, 0.0003397, 0.3833309, -0.8810597, 0.2946737}, + {0.0000701, -0.0001917, 0.0068814, 1.5508642, -0.5107810}, + {-0.0000366, 0.0000283, -0.0006935, 0.0521135, -0.4003841}, + {0.0000178, -0.0000112, 0.0002494, -0.0045131, 1.3109940}, + {-0.0000095, 0.0000058, -0.0001245, 0.0020230, -0.0268250}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{47.152308, 42.226582, 37.027541, 25.782094, + 20.071104, 12.947974, 12.066104, 8.031651, + 3.549498, 2.552364, 1.101866}, + std::vector{2, 3, 4, 2, 3, 4, 3, 2, 2, 2, 2}, + std::vector>{ + {-0.0909388, 0.1064506, -0.0694211}, + {-0.1650134, 0.1820539, -0.1176530}, + {-0.1196953, 0.1331028, -0.0861515}, + {1.1571852, -0.8648120, 0.5183644}, + {0.2275821, -0.1736606, 0.1336756}, + {0.0108207, 0.2171920, -0.2111248}, + {-0.0116668, 0.1747361, 0.4518188}, + {-0.0024982, 0.8160347, -1.3879291}, + {-0.0000042, 0.0064137, 1.2035959}, + {-0.0000557, -0.0009129, 0.2463270}, + {0.0000044, 0.0000457, 0.0015249}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{49.554320, 39.895199, 24.386414, 14.997417, + 13.047140, 10.875056, 8.197538, 4.314403, + 2.790643, 1.906550, 1.101866}, + std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, + std::vector>{{0.0029839, -0.0006588}, + {0.0109443, -0.0024032}, + {0.0435709, -0.0065789}, + {0.4111140, -0.1815204}, + {0.2482600, -0.0281663}, + {0.2657584, -0.2247243}, + {0.1166268, 0.0103087}, + {0.0037044, 0.4968198}, + {-0.0001117, 0.4819633}, + {-0.0000237, 0.1642165}, + {0.0000110, 0.0004534}}, + std::vector{5, 5}, std::vector{5, 5})}), + SlaterTypeAtom( + 50, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Sn + * + * Etot=-6022.678320408 Ekin=6022.678328054 + */ + SlaterTypeAtomicShell( + 0, + std::vector{89.536877, 64.885326, 51.871742, 28.332819, + 27.174333, 24.996281, 14.533367, 14.317933, + 10.981514, 5.369886, 3.998462, 3.184758, + 1.223362, 1.007489}, + std::vector{1, 3, 1, 4, 2, 3, 2, 4, 4, 4, 2, 3, 2, 3}, + std::vector>{ + {0.0124864, -0.0217228, -0.0111344, 0.0051986, -0.0015760}, + {-0.0182515, 0.0271544, 0.0144080, -0.0068176, 0.0020403}, + {-0.9646721, 0.3520699, 0.1584502, -0.0696419, 0.0214149}, + {-0.1045612, 0.3603999, 0.1049425, -0.0272050, 0.0088905}, + {-0.1091101, -0.1956369, -0.1765178, 0.1156790, -0.0379069}, + {0.1912018, -1.1417618, -0.6738057, 0.3294724, -0.1060458}, + {-0.0205536, -0.1009394, 0.2762000, -0.3357313, 0.1219226}, + {0.0045282, 0.0077124, 0.6536666, -0.4194236, 0.1418838}, + {-0.0018319, -0.0020932, 0.3415724, -0.6369924, 0.2447101}, + {-0.0007609, -0.0008070, -0.0240446, 0.1425117, -0.0369251}, + {0.0013557, 0.0016930, 0.0570387, 1.3447357, -0.6256212}, + {-0.0000141, -0.0000505, -0.0026985, 0.0582806, -0.3312875}, + {-0.0000075, -0.0000009, 0.0002340, -0.0009480, 1.3114588}, + {0.0000030, 0.0000005, -0.0000763, 0.0003428, -0.0021416}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{87.582417, 54.009271, 36.503437, 27.647593, + 24.869429, 21.411776, 14.436127, 10.699225, + 4.605819, 4.331595, 3.215664, 2.035549, + 1.007489}, + std::vector{2, 4, 2, 4, 3, 4, 4, 4, 2, 3, 3, 3, 2}, + std::vector>{ + {0.0005289, 0.0004188, -0.0002057, 0.0000578}, + {-0.0067609, -0.0051880, 0.0025475, -0.0007482}, + {-0.3345510, -0.1548468, 0.0614795, -0.0155703}, + {0.3463708, 0.1291665, -0.0398031, 0.0083109}, + {-1.0190694, -0.4463481, 0.1508946, -0.0341119}, + {-0.0459361, 0.1510796, -0.1248136, 0.0397016}, + {-0.0046978, 0.6032523, -0.3717340, 0.1078247}, + {0.0009738, 0.3548783, -0.4784763, 0.1576803}, + {-0.0004984, 0.0469112, 0.5401031, -0.2588962}, + {0.0004422, -0.0150749, 0.6591199, -0.1324358}, + {-0.0001233, 0.0032913, 0.2173367, -0.3012657}, + {0.0000262, -0.0004414, 0.0043666, -0.1896492}, + {-0.0000057, 0.0000641, 0.0008529, 1.3245401}}, + std::vector{3, 3, 3, 1}, std::vector{3, 3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{51.597942, 41.349959, 25.387026, 15.528421, + 13.034799, 11.515254, 8.788639, 4.556394, + 2.990519, 2.048564, 1.007489}, + std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, + std::vector>{{0.0023891, -0.0005217}, + {0.0089931, -0.0019606}, + {0.0325409, -0.0040600}, + {0.4271672, -0.1926681}, + {0.2858794, -0.0125389}, + {0.1879003, -0.2408208}, + {0.1500725, -0.0101906}, + {0.0055094, 0.5000530}, + {-0.0006521, 0.5149736}, + {0.0001205, 0.1335755}, + {-0.0000102, 0.0002978}}, + std::vector{5, 5}, std::vector{5, 5})}), + SlaterTypeAtom( + 51, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Sb + * + * Etot=-6313.165938302 Ekin=6313.165931418 + */ + SlaterTypeAtomicShell( + 0, + std::vector{91.510038, 66.158049, 52.818130, 28.908909, + 26.867097, 25.527436, 15.556395, 14.799417, + 11.405158, 5.658977, 4.195321, 3.487552, + 1.334874, 1.092702}, + std::vector{1, 3, 1, 4, 2, 3, 2, 4, 4, 4, 2, 3, 2, 3}, + std::vector>{ + {0.0116119, -0.0214418, -0.0109649, 0.0052125, -0.0016623}, + {-0.0173849, 0.0272206, 0.0143562, -0.0069221, 0.0021770}, + {-0.9654298, 0.3529747, 0.1593518, -0.0710107, 0.0230051}, + {-0.1028935, 0.3540776, 0.1042361, -0.0253196, 0.0087925}, + {-0.1132982, -0.2089693, -0.1949356, 0.1352329, -0.0469837}, + {0.1989488, -1.1061964, -0.6559897, 0.3253140, -0.1106717}, + {-0.0234098, -0.1136923, 0.2567280, -0.3311350, 0.1267670}, + {0.0041248, 0.0054368, 0.6508623, -0.4201703, 0.1496132}, + {-0.0018054, -0.0019461, 0.3570156, -0.6425591, 0.2607673}, + {-0.0007638, -0.0008477, -0.0309854, 0.2119884, -0.0498818}, + {0.0013815, 0.0017937, 0.0733090, 1.2468001, -0.6179784}, + {-0.0000274, -0.0000659, -0.0042461, 0.0778633, -0.3961626}, + {-0.0000066, -0.0000040, 0.0002261, -0.0001673, 1.3445521}, + {0.0000026, 0.0000013, -0.0000733, 0.0001919, 0.0005651}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{89.334065, 55.165158, 37.295835, 28.116805, + 25.320500, 22.376940, 14.838804, 10.928259, + 4.786676, 4.370542, 3.125810, 1.380036, + 1.092702}, + std::vector{2, 4, 2, 4, 3, 4, 4, 4, 2, 3, 3, 3, 2}, + std::vector>{ + {0.0005603, 0.0004547, 0.0002303, 0.0000663}, + {-0.0069856, -0.0055788, -0.0028302, -0.0008089}, + {-0.3343640, -0.1557195, -0.0625881, -0.0172243}, + {0.3619419, 0.1264945, 0.0348453, 0.0084699}, + {-1.0308796, -0.4508831, -0.1507849, -0.0381096}, + {-0.0478185, 0.1484171, 0.1280222, 0.0420871}, + {-0.0057128, 0.6218901, 0.4043434, 0.1274679}, + {0.0013636, 0.3532486, 0.4971943, 0.1719594}, + {-0.0006235, 0.0342938, -0.5965134, -0.2735728}, + {0.0004247, -0.0070916, -0.7336304, -0.2008144}, + {-0.0000690, 0.0009196, -0.1242625, -0.3239087}, + {0.0000572, -0.0004752, -0.0020209, 0.2157742}, + {-0.0000600, 0.0004829, 0.0010183, 1.0076695}}, + std::vector{3, 3, 3, 2}, std::vector{3, 3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{52.820747, 42.469403, 26.142129, 16.086280, + 13.482811, 11.556145, 9.064544, 4.673794, + 3.165614, 2.193029, 1.092702}, + std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, + std::vector>{{0.0022794, -0.0005038}, + {0.0083947, -0.0018472}, + {0.0305705, -0.0037541}, + {0.4190687, -0.1952983}, + {0.3222736, -0.0512190}, + {0.1697066, -0.2330723}, + {0.1413863, 0.0132937}, + {0.0061150, 0.5175289}, + {-0.0012427, 0.5074630}, + {0.0002781, 0.1139282}, + {-0.0000296, 0.0004400}}, + std::vector{5, 5}, std::vector{5, 5})}), + SlaterTypeAtom( + 52, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Te + * + * Etot=-6611.503390415 Ekin=6611.503399381 + */ + SlaterTypeAtomicShell( + 0, + std::vector{93.590515, 67.811741, 53.988581, 29.683372, + 26.218479, 26.207765, 16.745947, 15.345344, + 11.865154, 5.915313, 4.454222, 3.787930, + 1.441928, 1.173846}, + std::vector{1, 3, 1, 4, 2, 3, 2, 4, 4, 4, 2, 3, 2, 3}, + std::vector>{ + {0.0123692, -0.0209484, -0.0107535, 0.0052518, -0.0017675}, + {-0.0178768, 0.0262496, 0.0138996, -0.0069153, 0.0023076}, + {-0.9638307, 0.3512243, 0.1591626, -0.0719797, 0.0243631}, + {-0.1092143, 0.3531079, 0.1047102, -0.0225034, 0.0073338}, + {-0.1331600, -0.2076912, -0.2115460, 0.1612041, -0.0597461}, + {0.2310013, -1.0767087, -0.6258428, 0.3094931, -0.1093386}, + {-0.0294586, -0.1358250, 0.2231436, -0.3214480, 0.1297798}, + {0.0039079, 0.0021674, 0.6393538, -0.4123160, 0.1515744}, + {-0.0017628, -0.0007888, 0.3837744, -0.6519567, 0.2773152}, + {-0.0006921, -0.0002739, -0.0347745, 0.2990226, -0.0663234}, + {0.0012756, 0.0008198, 0.0851227, 1.1093529, -0.5781060}, + {-0.0000090, -0.0000534, -0.0043561, 0.1179949, -0.4801761}, + {-0.0000078, 0.0000002, 0.0000746, 0.0002796, 1.3736657}, + {0.0000028, -0.0000007, -0.0000282, 0.0001624, 0.0041990}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{87.616102, 55.668833, 38.210478, 29.010304, + 26.311565, 23.126945, 15.267977, 11.277741, + 5.322612, 4.614815, 3.200239, 1.177299, + 1.173846}, + std::vector{2, 4, 2, 4, 3, 4, 4, 4, 2, 3, 3, 2, 3}, + std::vector>{ + {0.0006998, 0.0005841, -0.0003038, 0.0000899}, + {-0.0072973, -0.0060449, 0.0031386, -0.0008994}, + {-0.3319198, -0.1558140, 0.0637800, -0.0186065}, + {0.3218415, 0.1054918, -0.0264983, 0.0071787}, + {-0.9792461, -0.4286083, 0.1453117, -0.0393839}, + {-0.0657524, 0.1350201, -0.1238806, 0.0429125}, + {-0.0051151, 0.6209780, -0.4102726, 0.1380763}, + {0.0010890, 0.3549311, -0.5042863, 0.1837167}, + {-0.0004324, 0.0390623, 0.4845411, -0.2471212}, + {0.0003078, -0.0052126, 0.8734083, -0.3016634}, + {-0.0000719, 0.0010431, 0.1064180, -0.4071339}, + {0.0000245, -0.0002654, -0.0002962, 1.4106682}, + {-0.0000132, 0.0001289, 0.0003966, -0.1044193}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{53.731320, 43.429755, 26.567495, 16.127198, + 14.562398, 12.386016, 9.261869, 4.802362, + 3.251366, 2.176784, 1.173846}, + std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, + std::vector>{{0.0028920, -0.0006035}, + {0.0103667, -0.0021475}, + {0.0448264, -0.0058475}, + {0.4138810, -0.2132586}, + {0.1738343, 0.0194842}, + {0.3117967, -0.2841288}, + {0.1361438, -0.0059267}, + {0.0045394, 0.5698709}, + {-0.0007452, 0.5068548}, + {0.0001132, 0.0665784}, + {-0.0000173, -0.0001401}}, + std::vector{5, 5}, std::vector{5, 5})}), + SlaterTypeAtom( + 53, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for I + * + * Etot=-6917.627270253 Ekin=6917.627269288 + */ + SlaterTypeAtomicShell( + 0, + std::vector{95.699405, 69.159533, 55.005356, 30.208358, + 27.514972, 26.665804, 16.754872, 15.428419, + 11.735418, 6.709553, 6.090588, 4.120560, + 1.546919, 1.205350}, + std::vector{1, 3, 1, 4, 2, 3, 2, 4, 4, 2, 4, 3, 2, 3}, + std::vector>{ + {0.0121177, -0.0207324, -0.0106515, 0.0052914, -0.0018596}, + {-0.0177550, 0.0264097, 0.0139807, -0.0070738, 0.0024700}, + {-0.9641131, 0.3516209, 0.1598894, -0.0732301, 0.0257338}, + {-0.1083059, 0.3594009, 0.1084710, -0.0211268, 0.0063415}, + {-0.1228957, -0.2008652, -0.2009195, 0.1880442, -0.0762878}, + {0.2170969, -1.1069577, -0.6584985, 0.3547063, -0.1325452}, + {-0.0275157, -0.1214900, 0.2448272, -0.5368859, 0.2390178}, + {0.0037404, 0.0029063, 0.7015212, -0.6231465, 0.2554965}, + {-0.0022116, -0.0013585, 0.3225209, -0.7957554, 0.3638283}, + {0.0016139, 0.0012441, 0.0414924, 1.1441542, -0.5854768}, + {-0.0003047, -0.0000566, 0.0015184, 0.6729804, -0.2252477}, + {0.0001247, 0.0000382, 0.0000342, 0.2182860, -0.6227461}, + {-0.0000133, -0.0000088, -0.0000710, 0.0005657, 1.3996221}, + {0.0000040, 0.0000017, 0.0000021, 0.0001858, 0.0075751}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{85.708202, 56.135051, 39.210062, 29.385706, + 26.590075, 23.838904, 15.749086, 11.794452, + 6.817071, 5.065874, 3.617986, 1.304389, + 1.205350}, + std::vector{2, 4, 2, 4, 3, 4, 4, 4, 2, 3, 3, 2, 3}, + std::vector>{ + {0.0010124, 0.0007733, -0.0004060, 0.0001305}, + {-0.0085561, -0.0065209, 0.0034459, -0.0011021}, + {-0.3288613, -0.1559999, 0.0648998, -0.0193362}, + {0.3571027, 0.1214907, -0.0299992, 0.0061948}, + {-1.0193308, -0.4563591, 0.1575180, -0.0398059}, + {-0.0597356, 0.1279594, -0.1230928, 0.0498736}, + {-0.0059199, 0.5886482, -0.3891740, 0.1460453}, + {0.0017021, 0.3494954, -0.4984535, 0.2017700}, + {-0.0009544, 0.0829194, 0.2555826, -0.1840762}, + {0.0003072, -0.0000684, 1.0065627, -0.3549652}, + {-0.0000671, 0.0004521, 0.1806590, -0.4357309}, + {0.0000137, -0.0001155, 0.0026251, 1.2417183}, + {-0.0000069, 0.0000335, -0.0001878, 0.0589944}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 1}), + SlaterTypeAtomicShell( + 2, + std::vector{55.206878, 44.712489, 27.589169, 15.860443, + 14.874501, 13.018575, 9.469002, 4.890660, + 3.350299, 2.218200, 1.205350}, + std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, + std::vector>{{0.0027957, -0.0006319}, + {0.0097982, -0.0022166}, + {0.0419619, -0.0063956}, + {0.4812522, -0.2515393}, + {0.0262984, 0.1121274}, + {0.3922233, -0.3476807}, + {0.1348872, -0.0067565}, + {0.0025978, 0.6285412}, + {-0.0001471, 0.4680188}, + {-0.0000723, 0.0448103}, + {0.0000076, -0.0000061}}, + std::vector{5, 5}, std::vector{5, 5})}), }; From 59f37525c6088b01736901f6cabb81febc4b5ac3 Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Fri, 11 Aug 2023 16:36:41 -0700 Subject: [PATCH 04/21] Review improvements --- .../atomic_densities/SlaterAtomicShell.hpp | 79 +- .../atomic_densities/k00heavy.cpp | 9172 +++++++++-------- .../integratorxx/atomic_densities/k99l.cpp | 8348 --------------- .../atomic_densities/k99l_anion.cpp | 2847 +++++ .../atomic_densities/k99l_cation.cpp | 3083 ++++++ .../atomic_densities/k99l_neutral.cpp | 3169 ++++++ 6 files changed, 13829 insertions(+), 12869 deletions(-) delete mode 100644 include/integratorxx/atomic_densities/k99l.cpp create mode 100644 include/integratorxx/atomic_densities/k99l_anion.cpp create mode 100644 include/integratorxx/atomic_densities/k99l_cation.cpp create mode 100644 include/integratorxx/atomic_densities/k99l_neutral.cpp diff --git a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp index d6e3014..9a453a5 100644 --- a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp +++ b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp @@ -1,34 +1,43 @@ #pragma once #include #include +#include class SlaterTypeAtomicShell { + using int_container = std::vector; + using real_container = std::vector; + using coefficient_container = std::vector; + /// Angular momentum - int angular_momentum; + unsigned int _angular_momentum; /// Exponents - std::vector exponents; + real_container _exponents; /// Principal quantum numbers - std::vector quantum_numbers; - /// Contraction orbital_coefficients - std::vector> orbital_coefficients; + int_container _quantum_numbers; + /// Contraction _orbital_coefficients + coefficient_container _orbital_coefficients; /// Alpha orbital occupations - std::vector alpha_occupations; + int_container _alpha_occupations; /// Beta orbital occupations - std::vector beta_occupations; + int_container _beta_occupations; public: /// Dummy constructor - SlaterTypeAtomicShell() {}; + SlaterTypeAtomicShell() = default; /// Constructor - SlaterTypeAtomicShell(int angular_momentum_, const std::vector & exponents_, const std::vector & quantum_numbers_, const std::vector> & coefficients_, const std::vector & alpha_occupations_, const std::vector & beta_occupations_) : angular_momentum(angular_momentum_), exponents(exponents_), quantum_numbers(quantum_numbers_), orbital_coefficients(coefficients_), alpha_occupations(alpha_occupations_), beta_occupations(beta_occupations_) {}; - /// Deconstructor - ~SlaterTypeAtomicShell() {}; + SlaterTypeAtomicShell(unsigned int angular_momentum, const real_container & exponents, const int_container & quantum_numbers, const coefficient_container & coefficients, const int_container & alpha_occupations, const int_container & beta_occupations) : _angular_momentum(angular_momentum), _exponents(exponents), _quantum_numbers(quantum_numbers), _orbital_coefficients(coefficients), _alpha_occupations(alpha_occupations), _beta_occupations(beta_occupations) { + // Size checks + assert(_exponents.size() == _quantum_numbers.size()); + assert(_exponents.size() == _orbital_coefficients.size()); + assert(_alpha_occupations.size() == _orbital_coefficients[0].size()); + assert(_beta_occupations.size() == _orbital_coefficients[0].size()); + }; /// Evaluates the basis functions std::vector evaluate_basis_functions(double r) { - std::vector bf(exponents.size()); + std::vector bf(_exponents.size()); for(size_t ix=0;ix evaluate_orbitals(double r) { std::vector bf(evaluate_basis_functions(r)); - std::vector orbs(orbital_coefficients.size()); - for(size_t iorb=0;iorb orbs(_orbital_coefficients.size()); + for(size_t iorb=0;iorb<_alpha_occupations.size();iorb++) { orbs[iorb] = 0.0; for(size_t ix=0;ix orbs(evaluate_orbitals(r)); for(size_t iorb=0;iorb evaluate_kinetic_energy_density(double r); /// Evaluate density Laplacian std::pair evaluate_density_laplacian(double r); + + /// Return angular momentum + auto angular_momentum() const { return _angular_momentum; } + + /// Return pointer to quantum number array + auto* exponents_data() const { return _exponents.data(); } + /// Fetch quantum number of i:th basis function + auto exponent(size_t i) const { return _exponents[i]; } + + /// Return pointer to quantum number array + auto* quantum_numbers_data() const { return _quantum_numbers.data(); } + /// Fetch quantum number of i:th basis function + auto quantum_number(size_t i) const { return _quantum_numbers[i]; } + + /// Return pointer to orbital coefficients for ix:th exponent + auto* orbital_coefficients_data(int ix) const { return _orbital_coefficients[ix].data(); } + /// Fetch orbital coefficient of ix:th basis function in iorb:th orbital + auto quantum_number(size_t ix, size_t iorb) const { return _orbital_coefficients[ix][iorb]; } }; class SlaterTypeAtom { /// Atomic number - int Z; + unsigned int _Z; /// Shells - std::vector shells; + std::vector _shells; public: /// Constructor - SlaterTypeAtom(int Z_, const std::vector & shells_) : Z(Z_), shells(shells_) {}; + SlaterTypeAtom(unsigned int Z, const std::vector & shells) : _Z(Z), _shells(shells) {}; /// Deconstructor ~SlaterTypeAtom() {}; /// Evaluate density std::pair evaluate_density(double r) { std::pair p{0.0, 0.0}; - for(auto shell: shells) { + for(auto shell: _shells) { std::pair sp = shell.evaluate_density(r); p.first += sp.first; p.second += sp.second; } return p; } + + /// Get shells + auto * shells() const { return _shells.data(); } + /// Get i:th shell + auto shell(size_t i) const { return _shells[i]; } + /// Evaluate orbitals std::vector evaluate_orbitals(double r); /// Evaluate density gradient diff --git a/include/integratorxx/atomic_densities/k00heavy.cpp b/include/integratorxx/atomic_densities/k00heavy.cpp index 48a5713..8f682f8 100644 --- a/include/integratorxx/atomic_densities/k00heavy.cpp +++ b/include/integratorxx/atomic_densities/k00heavy.cpp @@ -1,4499 +1,4675 @@ #include "SlaterAtomicShell.hpp" -static const std::vector k00heavy{ - SlaterTypeAtom( - 55, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Cs - * - * Etot=-7553.933536555 Ekin=7553.933539793 - */ - SlaterTypeAtomicShell( - 0, - std::vector{72.432562, 54.152961, 44.781947, 26.827713, - 24.294310, 13.933326, 11.953711, 5.980958, - 4.692356, 2.500713, 1.798027, 0.588383, - 0.390475}, - std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0377623, 0.0103858, -0.0044410, 0.0008170, -0.0005962, - -0.0000189}, - {0.9551564, -0.3460218, 0.1549825, -0.0695741, 0.0263093, - -0.0057221}, - {0.0098484, -0.2411602, 0.1176682, -0.0581946, 0.0209939, - -0.0051315}, - {0.0016466, 0.9740101, -0.4700583, 0.2253993, -0.0827492, - 0.0194272}, - {-0.0009236, 0.2843564, -0.3799401, 0.1903026, -0.0742903, - 0.0158226}, - {0.0007609, 0.0266942, 0.4918863, 0.1358413, -0.0825567, - 0.0253313}, - {-0.0006588, -0.0151287, 0.7577563, -1.1867227, 0.5211043, - -0.1272332}, - {0.0002115, 0.0018900, 0.0371581, 1.1149583, -0.4306240, - 0.1068061}, - {-0.0001554, -0.0013985, -0.0170224, 0.2712921, -0.4760294, - 0.1109156}, - {0.0000453, 0.0003806, 0.0030623, 0.0032891, 0.7797928, - -0.1899775}, - {-0.0000218, -0.0001726, -0.0013938, 0.0004197, 0.5114934, - -0.1956432}, - {0.0000036, 0.0000280, 0.0002044, -0.0000297, 0.0007642, - 1.0078373}, - {-0.0000021, -0.0000164, -0.0001189, 0.0000144, 0.0000802, - 0.0502065}}, - std::vector{1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 0}), - SlaterTypeAtomicShell( - 1, - std::vector{45.866789, 27.025862, 23.215568, 18.118816, - 14.399860, 10.231415, 5.932205, 4.962671, - 2.159681, 1.445617}, - std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {0.0210501, -0.0073758, 0.0037098, -0.0015482}, - {0.8198700, -0.3941551, 0.1755499, -0.0576959}, - {0.1878594, -0.3249796, 0.2250350, -0.0958059}, - {0.0093039, -0.3910175, 0.3933548, -0.1917067}, - {-0.0058215, 1.3221003, -0.9500830, 0.4178221}, - {0.0008863, 0.3695076, -0.4769754, 0.1571339}, - {-0.0003720, 0.0035781, 1.0868046, -0.4645357}, - {0.0000783, 0.0003709, 0.2793788, -0.2648592}, - {-0.0000195, -0.0001195, 0.0095076, 0.7363377}, - {0.0000078, 0.0000376, -0.0019457, 0.4728437}}, - std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{32.852137, 18.354403, 14.523221, 10.312620, - 7.919345, 5.157647, 3.330606}, - std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector>{{0.0074132, -0.0025615}, - {0.4361883, -0.1930536}, - {0.4775524, -0.2057559}, - {0.1684697, -0.1179374}, - {0.0012654, 0.4341816}, - {0.0011730, 0.6417053}, - {-0.0002517, 0.1309576}}, - std::vector{5, 5}, std::vector{5, 5})}), - SlaterTypeAtom( - 56, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Ba - * - * Etot=-7883.543708638 Ekin=7883.543713832 - */ - SlaterTypeAtomicShell( - 0, - std::vector{73.408386, 55.121608, 45.589826, 27.288659, - 24.735741, 14.154755, 12.256065, 6.196423, - 5.035677, 2.516335, 1.862701, 0.807625, - 0.594012}, - std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0389526, 0.0107795, -0.0045627, 0.0008967, -0.0006995, - 0.0000743}, - {0.9543018, -0.3471179, 0.1559313, -0.0707771, 0.0281535, - -0.0075747}, - {0.0093847, -0.2417351, 0.1185820, -0.0591276, 0.0223137, - -0.0064325}, - {0.0017129, 0.9799271, -0.4750104, 0.2298952, -0.0884563, - 0.0248914}, - {-0.0009738, 0.2791374, -0.3811963, 0.1937714, -0.0798378, - 0.0212647}, - {0.0008856, 0.0276330, 0.5106202, 0.1718973, -0.1036767, - 0.0352075}, - {-0.0007812, -0.0165055, 0.7406760, -1.2473274, 0.5754007, - -0.1683729}, - {0.0002732, 0.0022935, 0.0433847, 1.0716014, -0.3781625, - 0.1084627}, - {-0.0002040, -0.0017122, -0.0213837, 0.3266426, -0.5843751, - 0.1781953}, - {0.0000567, 0.0004395, 0.0034288, 0.0074697, 1.0042665, - -0.3055246}, - {-0.0000347, -0.0002562, -0.0019941, -0.0016966, 0.3002312, - -0.2247028}, - {0.0000098, 0.0000700, 0.0005034, 0.0003105, -0.0031825, - 0.6849016}, - {-0.0000055, -0.0000390, -0.0002781, -0.0001590, 0.0015204, - 0.4392419}}, - std::vector{1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{46.966097, 27.608616, 23.743389, 18.568484, - 14.716154, 10.415319, 6.176644, 5.202768, - 2.231317, 1.527034}, - std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {0.0199630, -0.0070187, 0.0035009, -0.0015386}, - {0.8182538, -0.3947519, 0.1783800, -0.0628028}, - {0.1904196, -0.3291007, 0.2243391, -0.0999990}, - {0.0088858, -0.3918549, 0.3801198, -0.1931070}, - {-0.0051839, 1.3375133, -0.9427099, 0.4335618}, - {0.0007757, 0.3584581, -0.5023057, 0.1814481}, - {-0.0003682, 0.0017990, 1.0980750, -0.5040309}, - {0.0000721, 0.0008247, 0.2931051, -0.3034165}, - {-0.0000163, -0.0002131, 0.0099021, 0.9052275}, - {0.0000067, 0.0000801, -0.0025364, 0.3249073}}, - std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{33.450500, 18.748779, 14.846820, 10.453672, - 8.414827, 5.487808, 3.614287}, - std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector>{{0.0073496, -0.0025622}, - {0.4383067, -0.1985296}, - {0.4826192, -0.2122128}, - {0.1653351, -0.1491822}, - {-0.0045282, 0.4345895}, - {0.0016290, 0.6594324}, - {-0.0003184, 0.1440156}}, - std::vector{5, 5}, std::vector{5, 5})}), - SlaterTypeAtom( - 57, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for La - * - * Etot=-8221.066556283 Ekin=8221.066541731 - */ - SlaterTypeAtomicShell( - 0, - std::vector{74.686053, 56.122632, 46.442201, 27.670889, - 25.126010, 14.473285, 12.560364, 6.313598, - 5.148584, 2.721675, 2.038687, 0.883413, - 0.635998}, - std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0384678, 0.0108460, -0.0044792, 0.0009017, -0.0006996, - 0.0000873}, - {0.9548115, -0.3474916, 0.1564427, -0.0717595, 0.0293811, - -0.0081334}, - {0.0093450, -0.2418844, 0.1194892, -0.0600463, 0.0234359, - -0.0068875}, - {0.0016865, 0.9908451, -0.4829444, 0.2358324, -0.0936850, - 0.0269649}, - {-0.0009857, 0.2675671, -0.3807365, 0.1960109, -0.0832184, - 0.0228346}, - {0.0009338, 0.0269573, 0.5082533, 0.1936691, -0.1201522, - 0.0409068}, - {-0.0008241, -0.0162263, 0.7480968, -1.2891416, 0.6173143, - -0.1849423}, - {0.0003035, 0.0023328, 0.0462103, 1.1570722, -0.4092386, - 0.1174919}, - {-0.0002386, -0.0018301, -0.0245112, 0.2494980, -0.6346075, - 0.2053043}, - {0.0000725, 0.0005168, 0.0044155, 0.0088541, 0.9794392, - -0.3094400}, - {-0.0000422, -0.0002856, -0.0024153, -0.0019452, 0.3763127, - -0.2554968}, - {0.0000100, 0.0000651, 0.0005026, 0.0003166, -0.0009352, - 0.6378111}, - {-0.0000053, -0.0000345, -0.0002636, -0.0001533, 0.0005842, - 0.4924238}}, - std::vector{1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{47.922059, 28.166523, 24.260607, 19.029118, - 15.044910, 10.575140, 6.469568, 5.487832, - 2.366537, 1.608197}, - std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {0.0193450, -0.0068441, 0.0033712, -0.0015792}, - {0.8174909, -0.3957572, 0.1812977, -0.0662802}, - {0.1917262, -0.3352747, 0.2245080, -0.1073381}, - {0.0096392, -0.3994825, 0.3689578, -0.2062746}, - {-0.0060774, 1.3629184, -0.9380633, 0.4672205}, - {0.0009764, 0.3473940, -0.5341449, 0.1921000}, - {-0.0004492, -0.0010579, 1.0971261, -0.5131835}, - {0.0000934, 0.0015722, 0.3260132, -0.3558958}, - {-0.0000188, -0.0003336, 0.0106450, 0.9597379}, - {0.0000078, 0.0001188, -0.0026039, 0.2950228}}, - std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{34.153392, 19.107963, 15.073064, 10.165703, - 8.440305, 5.562649, 3.651979, 2.027158, - 1.145554}, - std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {0.0071691, -0.0026035, 0.0008930}, - {0.4435003, -0.2047753, 0.0532214}, - {0.4991228, -0.2288931, 0.0670341}, - {0.1664653, -0.1460586, 0.0017020}, - {-0.0306542, 0.4917533, -0.0905339}, - {0.0040676, 0.6480873, -0.2726263}, - {-0.0009574, 0.1079708, 0.1020024}, - {0.0001670, -0.0009317, 0.6374399}, - {-0.0000470, 0.0004376, 0.4288175}}, - std::vector{5, 5, 1}, std::vector{5, 5, 0})}), - SlaterTypeAtom( - 58, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Ce - * - * Etot=-8566.872534154 Ekin=8566.872517249 - */ - SlaterTypeAtomicShell( - 0, - std::vector{76.035150, 57.131650, 47.312853, 28.060473, - 25.534699, 14.844127, 12.885759, 6.492214, - 5.307661, 2.782600, 2.081217, 0.887910, - 0.637379}, - std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0376052, 0.0107790, -0.0044017, 0.0008657, -0.0006832, - 0.0000765}, - {0.9556282, -0.3476280, 0.1569281, -0.0722714, 0.0294582, - -0.0079963}, - {0.0093994, -0.2419226, 0.1200773, -0.0605894, 0.0235511, - -0.0068019}, - {0.0016381, 1.0004787, -0.4896624, 0.2401257, -0.0949849, - 0.0268485}, - {-0.0009821, 0.2569709, -0.3811291, 0.1969862, -0.0833279, - 0.0223828}, - {0.0009419, 0.0260744, 0.4864992, 0.2168735, -0.1304826, - 0.0432763}, - {-0.0008262, -0.0155549, 0.7747351, -1.3220929, 0.6301005, - -0.1853049}, - {0.0002999, 0.0021674, 0.0470196, 1.1380184, -0.3975369, - 0.1125496}, - {-0.0002334, -0.0016915, -0.0247076, 0.2727868, -0.6363608, - 0.2002120}, - {0.0000677, 0.0004570, 0.0042198, 0.0089997, 0.9581058, - -0.2950350}, - {-0.0000392, -0.0002506, -0.0022984, -0.0019725, 0.3886994, - -0.2517460}, - {0.0000091, 0.0000564, 0.0004719, 0.0003165, -0.0008409, - 0.6409955}, - {-0.0000049, -0.0000302, -0.0002501, -0.0001554, 0.0005322, - 0.4839873}}, - std::vector{1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{48.894058, 28.719833, 24.767523, 19.481959, - 15.389248, 10.857138, 6.613655, 5.604644, - 2.429195, 1.653439}, - std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {0.0187269, -0.0066093, 0.0033058, -0.0015015}, - {0.8172122, -0.3971550, 0.1827283, -0.0665316}, - {0.1924309, -0.3368059, 0.2298495, -0.1062708}, - {0.0094797, -0.3913859, 0.3749904, -0.1994035}, - {-0.0058948, 1.3526985, -0.9533053, 0.4571237}, - {0.0009451, 0.3503363, -0.5320395, 0.1966320}, - {-0.0004340, -0.0002937, 1.1076889, -0.5222579}, - {0.0000906, 0.0013787, 0.3150168, -0.3418279}, - {-0.0000183, -0.0002953, 0.0104913, 0.9355328}, - {0.0000076, 0.0001038, -0.0025236, 0.3161997}}, - std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{34.797518, 19.516555, 15.424922, 10.345200, - 8.740820, 5.744808, 3.775249, 2.115986, - 1.206276}, - std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {0.0070376, -0.0025580, 0.0009051}, - {0.4447579, -0.2071363, 0.0559465}, - {0.5004222, -0.2323262, 0.0703054}, - {0.1696865, -0.1642383, 0.0049159}, - {-0.0375941, 0.5088511, -0.0975771}, - {0.0043832, 0.6495648, -0.2837080}, - {-0.0009669, 0.1106898, 0.1053767}, - {0.0001884, -0.0007505, 0.6459785}, - {-0.0000430, 0.0004208, 0.4170737}}, - std::vector{5, 5, 1}, std::vector{5, 5, 0}), - SlaterTypeAtomicShell(3, - std::vector{17.373634, 10.034791, - 6.709780, 4.338091, - 2.673664, 1.640385}, - std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{0.0177006}, - {0.1365710}, - {0.3091707}, - {0.4158549}, - {0.2672594}, - {0.0601619}}, - std::vector{1}, std::vector{0})}), - SlaterTypeAtom( - 59, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Pr - * - * Etot=-8921.180897012 Ekin=8921.180886172 - */ - SlaterTypeAtomicShell( - 0, - std::vector{77.213125, 58.122933, 48.167912, 28.433887, - 25.933524, 15.251111, 13.207237, 6.750698, - 5.502002, 2.702642, 1.995310, .841438, - .611222}, - std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.0376499, .0108983, -.0043920, .0008225, -.0006740, - .0000526}, - {.9557010, -.3481710, .1575551, -.0724435, .0285561, - -.0073721}, - {.0092343, -.2418347, .1206346, -.0608708, .0227874, - -.0063336}, - {.0016371, 1.0115134, -.4971190, .2436858, -.0929677, - .0251877}, - {-.0010022, .2449625, -.3813994, .1967026, -.0805468, - .0204885}, - {.0009467, .0246909, .4629302, .2274656, -.1282231, - .0410044}, - {-.0008191, -.0143684, .8038196, -1.3357974, .6109707, - -.1719888}, - {.0002733, .0018340, .0450050, 1.0161559, -.3492546, - .0974255}, - {-.0001985, -.0013517, -.0213752, .3972320, -.6005642, - .1729180}, - {.0000502, .0003180, .0030739, .0081288, .9556300, - -.2741263}, - {-.0000304, -.0001820, -.0017702, -.0019072, .3345544, - -.2231271}, - {.0000082, .0000476, .0004272, .0003368, -.0027194, - .6723950}, - {-.0000046, -.0000267, -.0002371, -.0001744, .0013289, - .4428469}}, - std::vector{1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{49.831272, 29.252859, 25.247558, 19.914715, - 15.733819, 11.166918, 6.703596, 5.617816, - 2.408498, 1.640987}, - std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {.0182506, -.0063976, .0033056, -.0013716}, - {.8181224, -.3992170, .1830785, -.0638256}, - {.1917130, -.3374234, .2394952, -.1005273}, - {.0086566, -.3805638, .3950785, -.1839208}, - {-.0050404, 1.3368613, -.9908079, .4259839}, - {.0007869, .3555301, -.5075423, .1906235}, - {-.0003688, .0015074, 1.1129261, -.5127085}, - {.0000711, .0009560, .2958506, -.2874084}, - {-.0000157, -.0002001, .0097956, .8606492}, - {.0000064, .0000753, -.0024030, .3611511}}, - std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{35.619597, 20.021927, 15.934469, 11.161212, - 9.030128, 5.920706, 3.876835}, - std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector>{{.0066338, -.0023388}, - {.4398358, -.2045953}, - {.4880190, -.2250791}, - {.1598971, -.1425974}, - {-.0086233, .4642317}, - {.0020821, .6491539}, - {-.0002350, .1281533}}, - std::vector{5, 5}, std::vector{5, 5}), - SlaterTypeAtomicShell(3, - std::vector{17.604838, 10.118322, - 6.763135, 4.400819, - 2.713060, 1.655041}, - std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{.0185309}, - {.1480404}, - {.3037790}, - {.4000376}, - {.2727691}, - {.0745447}}, - std::vector{3}, std::vector{0})}), - SlaterTypeAtom( - 60, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Nd - * - * Etot=-9283.882809548 Ekin=9283.882848169 - */ - SlaterTypeAtomicShell( - 0, - std::vector{78.361307, 59.111063, 49.001140, 28.814173, - 26.316115, 15.655808, 13.516398, 6.921522, - 5.627842, 2.762145, 2.037392, .850786, - .615797}, - std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.0378429, .0111258, -.0044024, .0008100, -.0006654, - .0000452}, - {.9556506, -.3488668, .1581856, -.0729348, .0286086, - -.0073010}, - {.0090421, -.2420985, .1214622, -.0614854, .0229323, - -.0063113}, - {.0016354, 1.0226469, -.5048756, .2482935, -.0943298, - .0252948}, - {-.0010230, .2334393, -.3818831, .1974919, -.0805002, - .0202072}, - {.0009556, .0231393, .4461988, .2320015, -.1296090, - .0409215}, - {-.0008153, -.0131121, .8268196, -1.3485372, .6139224, - -.1708823}, - {.0002690, .0016188, .0446912, 1.0099906, -.3508113, - .0971663}, - {-.0001937, -.0011939, -.0208780, .4064609, -.5932509, - .1681601}, - {.0000488, .0002816, .0029967, .0080325, .9369835, - -.2640111}, - {-.0000294, -.0001597, -.0017147, -.0018486, .3490434, - -.2239823}, - {.0000078, .0000411, .0004069, .0003235, -.0025198, - .6708350}, - {-.0000044, -.0000231, -.0002265, -.0001680, .0012478, - .4418762}}, - std::vector{1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{51.237254, 30.065452, 26.130120, 20.429427, - 15.899519, 11.386007, 6.861663, 5.735242, - 2.462338, 1.673724}, - std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {.0164601, -.0057896, .0030793, -.0012579}, - {.8035708, -.3928941, .1806683, -.0626388}, - {.2083421, -.3100781, .2186397, -.0893607}, - {.0139202, -.3068321, .3457904, -.1580780}, - {-.0096932, 1.2428157, -.9362265, .3934053}, - {.0016627, .3438432, -.4956144, .1872411}, - {-.0005323, .0016777, 1.1195556, -.5150285}, - {.0001241, .0008998, .2923328, -.2798843}, - {-.0000275, -.0001784, .0094955, .8465628}, - {.0000112, .0000665, -.0022809, .3724328}}, - std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{36.662542, 20.546525, 16.415952, 11.670571, - 9.170058, 6.047923, 3.955445}, - std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector>{{.0060074, -.0020978}, - {.4344613, -.2033551}, - {.4832125, -.2257071}, - {.1636239, -.1270196}, - {-.0015963, .4575776}, - {.0016940, .6421118}, - {-.0001440, .1233852}}, - std::vector{5, 5}, std::vector{5, 5}), - SlaterTypeAtomicShell(3, - std::vector{18.028978, 10.369350, - 6.872231, 4.452468, - 2.749827, 1.693471}, - std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{.0188220}, - {.1567141}, - {.3214716}, - {.3974978}, - {.2554202}, - {.0651307}}, - std::vector{4}, std::vector{0})}), - SlaterTypeAtom( - 61, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Pm - * - * Etot=-9655.098830139 Ekin=9655.09879353 - */ - SlaterTypeAtomicShell( - 0, - std::vector{79.583280, 60.106967, 49.855683, 29.205148, - 26.715753, 16.060435, 13.827036, 7.090212, - 5.751454, 2.821153, 2.078318, .860376, - .620681}, - std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.0376526, .0111847, -.0043759, .0007878, -.0006554, - .0000384}, - {.9559125, -.3492519, .1587153, -.0733649, .0286388, - -.0072301}, - {.0089390, -.2422344, .1220530, -.0619522, .0230076, - -.0062736}, - {.0016233, 1.0321402, -.5114229, .2522198, -.0953906, - .0253323}, - {-.0010368, .2232796, -.3828191, .1984142, -.0805159, - .0199607}, - {.0009579, .0220210, .4295021, .2371947, -.1310700, - .0408704}, - {-.0008066, -.0121807, .8492604, -1.3608166, .6163120, - -.1697186}, - {.0002632, .0014615, .0445228, 1.0041199, -.3517813, - .0967379}, - {-.0001882, -.0010782, -.0204945, .4147918, -.5863252, - .1637899}, - {.0000473, .0002550, .0029425, .0079073, .9190020, - -.2546519}, - {-.0000283, -.0001433, -.0016728, -.0017734, .3631372, - -.2247685}, - {.0000075, .0000364, .0003918, .0003072, -.0023696, - .6676054}, - {-.0000042, -.0000205, -.0002186, -.0001598, .0011947, - .4428291}}, - std::vector{1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{52.707402, 30.902387, 26.993566, 20.940024, - 16.041755, 11.552711, 7.065332, 5.888728, - 2.506045, 1.698957}, - std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {.0147527, -.0051943, .0028290, -.0011446}, - {.7884088, -.3862441, .1781089, -.0613855}, - {.2253351, -.2912606, .2021721, -.0809755}, - {.0180510, -.2464740, .3006727, -.1365237}, - {-.0130505, 1.1777153, -.8940152, .3700526}, - {.0025479, .3245239, -.4860081, .1830755}, - {-.0007215, .0011625, 1.1177006, -.5101101}, - {.0001780, .0010222, .3047514, -.2793934}, - {-.0000385, -.0001788, .0096049, .8395816}, - {.0000158, .0000670, -.0023172, .3742202}}, - std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{37.170325, 20.912933, 16.725468, 11.821550, - 9.400657, 6.192424, 4.043059}, - std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector>{{.0060717, -.0021350}, - {.4380676, -.2062821}, - {.4860553, -.2297059}, - {.1587847, -.1275702}, - {-.0044951, .4678161}, - {.0019419, .6400471}, - {-.0001365, .1212457}}, - std::vector{5, 5}, std::vector{5, 5}), - SlaterTypeAtomicShell(3, - std::vector{18.396071, 10.595185, - 7.014692, 4.559395, - 2.824301, 1.742054}, - std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{.0193596}, - {.1648643}, - {.3278102}, - {.3914749}, - {.2477985}, - {.0628556}}, - std::vector{5}, std::vector{0})}), - SlaterTypeAtom( - 62, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Sm - * - * Etot=-10034.952404095 Ekin=10034.952363946 - */ - SlaterTypeAtomicShell( - 0, - std::vector{80.553966, 61.076422, 50.677558, 29.587248, - 27.096630, 16.477257, 14.129532, 7.261204, - 5.877176, 2.877709, 2.119230, .868757, - .624307}, - std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.0387559, .0115616, -.0044441, .0007837, -.0006638, - .0000340}, - {.9551018, -.3502588, .1594399, -.0738288, .0286847, - -.0071665}, - {.0085391, -.2423404, .1227711, -.0624809, .0230812, - -.0062414}, - {.0016798, 1.0428324, -.5188718, .2565352, -.0965237, - .0254052}, - {-.0010909, .2122095, -.3836314, .1991848, -.0804862, - .0197176}, - {.0009905, .0207848, .4172064, .2350371, -.1288094, - .0398236}, - {-.0008191, -.0111736, .8680290, -1.3655623, .6145362, - -.1675405}, - {.0002650, .0013239, .0441635, .9947914, -.3500220, - .0955977}, - {-.0001879, -.0009784, -.0199835, .4263414, -.5809364, - .1600779}, - {.0000471, .0002325, .0028620, .0078087, .9002921, - -.2453857}, - {-.0000281, -.0001298, -.0016202, -.0017186, .3772017, - -.2257178}, - {.0000072, .0000325, .0003727, .0002928, -.0019767, - .6681294}, - {-.0000041, -.0000183, -.0002083, -.0001526, .0010134, - .4401656}}, - std::vector{1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{54.405756, 31.824093, 27.897446, 21.470139, - 16.141744, 11.669037, 7.244475, 6.017516, - 2.554320, 1.728467}, - std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {.0128293, -.0045170, .0025373, -.0010145}, - {.7698796, -.3777737, .1745975, -.0597995}, - {.2458547, -.2770595, .1892418, -.0740265}, - {.0215147, -.1890108, .2602644, -.1167911}, - {-.0153342, 1.1256312, -.8695162, .3530641}, - {.0034048, .2977482, -.4636421, .1747008}, - {-.0009285, .0004111, 1.1226711, -.5093662}, - {.0002346, .0011476, .3081420, -.2753301}, - {-.0000502, -.0001809, .0094603, .8271293}, - {.0000206, .0000676, -.0022605, .3829636}}, - std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{38.244436, 21.430627, 17.191602, 12.265523, - 9.551774, 6.314693, 4.118198}, - std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector>{{.0054904, -.0019121}, - {.4333531, -.2050253}, - {.4830415, -.2309239}, - {.1629644, -.1176802}, - {-.0005188, .4670507}, - {.0017426, .6332190}, - {-.0000812, .1172183}}, - std::vector{5, 5}, std::vector{5, 5}), - SlaterTypeAtomicShell(3, - std::vector{18.738213, 10.788462, - 7.107954, 4.631628, - 2.885482, 1.789754}, - std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{.0200298}, - {.1755422}, - {.3376071}, - {.3829486}, - {.2371633}, - {.0595922}}, - std::vector{6}, std::vector{0})}), - SlaterTypeAtom( - 63, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Eu - * - * Etot=-10423.542874688 Ekin=10423.542867402 - */ - SlaterTypeAtomicShell( - 0, - std::vector{81.559162, 62.048937, 51.485471, 29.994154, - 27.481309, 16.892730, 14.428066, 7.444558, - 6.018308, 2.917280, 2.138866, .880123, - .630366}, - std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.0396890, .0119594, -.0045411, .0007967, -.0006835, - .0000407}, - {.9544307, -.3512656, .1601771, -.0742787, .0287203, - -.0071187}, - {.0081860, -.2428338, .1236103, -.0630478, .0231432, - -.0061940}, - {.0017165, 1.0520637, -.5254346, .2603338, -.0973770, - .0253892}, - {-.0011322, .2032609, -.3855261, .2004215, -.0806542, - .0196043}, - {.0010130, .0193237, .4084007, .2311582, -.1254172, - .0382502}, - {-.0008238, -.0100344, .8832894, -1.3684340, .6111545, - -.1647640}, - {.0002645, .0011419, .0437972, .9726206, -.3401159, - .0916990}, - {-.0001849, -.0008437, -.0193454, .4507848, -.5809316, - .1588445}, - {.0000451, .0001963, .0026807, .0078115, .9022193, - -.2450158}, - {-.0000270, -.0001096, -.0015265, -.0017536, .3687225, - -.2191528}, - {.0000071, .0000280, .0003602, .0003050, -.0022276, - .6585999}, - {-.0000040, -.0000157, -.0002005, -.0001583, .0011189, - .4488125}}, - std::vector{1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{55.791864, 32.553763, 28.575313, 21.951895, - 16.334643, 11.814935, 7.399224, 6.128648, - 2.600679, 1.754749}, - std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {-.0117778, -.0041233, .0023670, -.0009353}, - {-.7617137, -.3747002, .1735450, -.0590199}, - {-.2549446, -.2722306, .1859051, -.0714562}, - {-.0223334, -.1611394, .2449422, -.1080914}, - {.0155142, 1.1079101, -.8751312, .3491886}, - {-.0036625, .2797576, -.4421369, .1669613}, - {.0010064, -.0000781, 1.1289997, -.5100191}, - {-.0002539, .0012103, .3050669, -.2681361}, - {.0000541, -.0001777, .0091511, .8166134}, - {-.0000221, .0000658, -.0021527, .3902818}}, - std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{39.027658, 21.857710, 17.561048, 12.522999, - 9.746916, 6.446731, 4.199686}, - std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector>{{.0052766, -.0018367}, - {.4336767, -.2060677}, - {.4838806, -.2337758}, - {.1616225, -.1135126}, - {-.0008665, .4720152}, - {.0018418, .6290323}, - {-.0000649, .1150725}}, - std::vector{5, 5}, std::vector{5, 5}), - SlaterTypeAtomicShell(3, - std::vector{19.096807, 11.001211, - 7.210563, 4.694780, - 2.936420, 1.834357}, - std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{.0205530}, - {.1846057}, - {.3482363}, - {.3767843}, - {.2258755}, - {.0551175}}, - std::vector{7}, std::vector{0})}), - SlaterTypeAtom( - 64, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Gd - * - * Etot=-10820.661019091 Ekin=10820.661050178 - */ - SlaterTypeAtomicShell( - 0, - std::vector{82.305311, 62.993249, 52.253869, 30.386501, - 27.824867, 17.377886, 14.723820, 7.512262, - 6.078866, 3.063994, 2.257096, .960339, - .672792}, - std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.0420691, .0127455, -.0047526, .0008158, -.0006954, - .0000720}, - {.9525147, -.3529691, .1611296, -.0749927, .0296509, - -.0076424}, - {.0075650, -.2433260, .1246522, -.0639987, .0241160, - -.0065899}, - {.0018127, 1.0631018, -.5333925, .2658271, -.1019239, - .0273059}, - {-.0012151, .1928545, -.3878813, .2019952, -.0830467, - .0211034}, - {.0010492, .0173924, .3944648, .2180020, -.1230900, - .0377354}, - {-.0008261, -.0084947, .9061253, -1.3635768, .6247937, - -.1725984}, - {.0002810, .0009599, .0442898, 1.0571236, -.3808640, - .1024853}, - {-.0002049, -.0007538, -.0207889, .3667872, -.5910739, - .1735755}, - {.0000547, .0001965, .0032025, .0076058, .9236428, - -.2672035}, - {-.0000322, -.0001073, -.0017757, -.0015560, .3786176, - -.2292665}, - {.0000079, .0000255, .0003860, .0002614, -.0009589, - .6108239}, - {-.0000042, -.0000134, -.0002006, -.0001249, .0005687, - .5067429}}, - std::vector{1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{57.230537, 33.299220, 29.261658, 22.463074, - 16.519189, 11.855231, 7.661230, 6.362660, - 2.703895, 1.822405}, - std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {-.0107638, -.0037609, .0021707, -.0008905}, - {-.7530522, -.3712357, .1731237, -.0607787}, - {-.2644268, -.2695431, .1816029, -.0726016}, - {-.0232697, -.1395232, .2230787, -.1059017}, - {.0156807, 1.1051456, -.8724022, .3667072}, - {-.0040411, .2563903, -.4477478, .1675361}, - {.0012300, -.0029274, 1.1346508, -.5211082}, - {-.0003029, .0017308, .3269394, -.3039613}, - {.0000604, -.0002516, .0093536, .8732748}, - {-.0000245, .0000884, -.0021750, .3499930}}, - std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{39.152619, 21.988128, 17.542793, 11.762997, - 9.278723, 6.234138, 3.901196, 2.198174, - 1.221245}, - std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0058312, -.0022044, .0007132}, - {.4511434, -.2162180, .0525862}, - {.5051879, -.2541038, .0679004}, - {.1405776, -.0324071, -.0155780}, - {-.0234851, .5331148, -.1157790}, - {.0048487, .5676620, -.2227439}, - {-.0008887, .0610118, .1736178}, - {.0002546, -.0017668, .6154078}, - {-.0000519, .0005846, .4040166}}, - std::vector{5, 5, 1}, std::vector{5, 5, 0}), - SlaterTypeAtomicShell(3, - std::vector{19.447696, 11.191024, - 7.273950, 4.772530, - 3.057018, 1.968402}, - std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{.0218561}, - {.2029585}, - {.3742865}, - {.3664927}, - {.1923501}, - {.0339587}}, - std::vector{7}, std::vector{0})}), - SlaterTypeAtom( - 65, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Tb - * - * Etot=-11226.568217318 Ekin=11226.568261475 - */ - SlaterTypeAtomicShell( - 0, - std::vector{82.955621, 63.922571, 53.013606, 30.826568, - 28.227966, 17.761599, 15.016489, 7.765122, - 6.248189, 3.045055, 2.229203, .897151, - .638579}, - std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.0452054, .0136258, -.0050593, .0009068, -.0007520, - .0000358}, - {.9499453, -.3548982, .1622609, -.0753986, .0289568, - -.0070193}, - {.0067962, -.2438222, .1254358, -.0643232, .0234413, - -.0061792}, - {.0019517, 1.0702648, -.5386782, .2681317, -.0995665, - .0255178}, - {-.0013129, .1867396, -.3907340, .2034375, -.0812468, - .0192677}, - {.0011244, .0163019, .3943828, .2148288, -.1166801, - .0352488}, - {-.0008721, -.0077514, .9117981, -1.3650382, .6043303, - -.1598223}, - {.0002783, .0008069, .0428487, .9739416, -.3466537, - .0922544}, - {-.0001927, -.0006163, -.0184814, .4528382, -.5667808, - .1509373}, - {.0000474, .0001480, .0026016, .0076038, .8621931, - -.2266379}, - {-.0000278, -.0000800, -.0014516, -.0015951, .4046273, - -.2229462}, - {.0000071, .0000197, .0003282, .0002707, -.0015104, - .6582115}, - {-.0000040, -.0000111, -.0001840, -.0001415, .0008117, - .4448412}}, - std::vector{1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{58.126052, 33.821695, 29.746277, 22.877678, - 16.799271, 12.072159, 7.731577, 6.372903, - 2.702424, 1.813396}, - std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {-.0106348, -.0036890, .0021731, -.0008451}, - {-.7549762, -.3733774, .1737835, -.0585001}, - {-.2623843, -.2685920, .1845775, -.0693617}, - {-.0224033, -.1312788, .2302509, -.0989059}, - {.0148464, 1.1033909, -.9025598, .3513294}, - {-.0037819, .2498091, -.4113325, .1567666}, - {.0011143, -.0021355, 1.1412611, -.5125455}, - {-.0002743, .0015753, .3045854, -.2594673}, - {.0000575, -.0002137, .0088570, .7981467}, - {-.0000232, .0000794, -.0020157, .4043243}}, - std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{40.387469, 22.687984, 18.290794, 13.044187, - 10.138627, 6.712861, 4.356704}, - std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector>{{.0050433, -.0017594}, - {.4351764, -.2086718}, - {.4843027, -.2387275}, - {.1588657, -.1056786}, - {-.0012129, .4812813}, - {.0019648, .6223791}, - {-.0000206, .1096804}}, - std::vector{5, 5}, std::vector{5, 5}), - SlaterTypeAtomicShell(3, - std::vector{19.867646, 11.479325, - 7.441491, 4.767002, - 2.941008, 1.819700}, - std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{.0209293}, - {.1976790}, - {.3669672}, - {.3710036}, - {.2112048}, - {.0497230}}, - std::vector{7}, std::vector{2})}), - SlaterTypeAtom( - 66, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Dy - * - * Etot=-11641.452434124 Ekin=11641.452478555 - */ - SlaterTypeAtomicShell( - 0, - std::vector{84.058350, 64.905516, 53.852289, 31.254498, - 28.652782, 18.158666, 15.320686, 7.950956, - 6.399325, 3.084138, 2.248827, 0.909579, - 0.645319}, - std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0456124, 0.0138031, -0.0051222, 0.0009207, -0.0007742, - 0.0000434}, - {0.9496808, -0.3554674, 0.1628540, -0.0757814, 0.0290014, - -0.0069760}, - {0.0065964, -0.2440576, 0.1258387, -0.0646217, 0.0234188, - -0.0061130}, - {0.0019682, 1.0763439, -0.5428898, 0.2706353, -0.1000013, - 0.0253974}, - {-0.0013408, 0.1804221, -0.3929768, 0.2048257, -0.0815748, - 0.0192024}, - {0.0011406, 0.0159297, 0.3862794, 0.2174741, -0.1164825, - 0.0346744}, - {-0.0008745, -0.0074477, 0.9245936, -1.3728822, 0.6039473, - -0.1580676}, - {0.0002767, 0.0007724, 0.0431967, 0.9482582, -0.3328408, - 0.0875092}, - {-0.0001893, -0.0005872, -0.0183353, 0.4800065, -0.5720507, - 0.1512232}, - {0.0000450, 0.0001371, 0.0024917, 0.0078998, 0.8671143, - -0.2273023}, - {-0.0000266, -0.0000745, -0.0014010, -0.0017609, 0.3940960, - -0.2162505}, - {0.0000069, 0.0000188, 0.0003255, 0.0003075, -0.0017677, - 0.6464777}, - {-0.0000039, -0.0000106, -0.0001816, -0.0001606, 0.0009200, - 0.4559743}}, - std::vector{1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{59.112075, 34.352966, 30.233389, 23.326779, - 17.106021, 12.284446, 7.875620, 6.482252, - 2.749806, 1.839803}, - std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {-0.0104042, -0.0036024, 0.0021261, -0.0008202}, - {-0.7565815, -0.3751913, 0.1750186, -0.0585701}, - {-0.2607540, -0.2694833, 0.1867129, -0.0694616}, - {-0.0214832, -0.1283118, 0.2316143, -0.0976878}, - {0.0138536, 1.1055833, -0.9162493, 0.3520368}, - {-0.0035127, 0.2464471, -0.4015155, 0.1541107}, - {0.0010424, -0.0022252, 1.1447599, -0.5132046}, - {-0.0002533, 0.0015820, 0.3002177, -0.2526782}, - {0.0000528, -0.0002079, 0.0086526, 0.7902752}, - {-0.0000212, 0.0000770, -0.0019415, 0.4098413}}, - std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{41.304364, 23.145620, 18.693305, 13.360685, - 10.318990, 6.838979, 4.431722}, - std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector>{{0.0047386, -0.0016462}, - {0.4338284, -0.2087639}, - {0.4838213, -0.2407385}, - {0.1597852, -0.1008913}, - {-0.0004311, 0.4844709}, - {0.0019629, 0.6180159}, - {0.0000036, 0.1070867}}, - std::vector{5, 5}, std::vector{5, 5}), - SlaterTypeAtomicShell(3, - std::vector{20.228223, 11.715340, - 7.580714, 4.847854, - 2.987440, 1.843671}, - std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{0.0212461}, - {0.2033083}, - {0.3708166}, - {0.3668227}, - {0.2073854}, - {0.0494468}}, - std::vector{7}, std::vector{3})}), - SlaterTypeAtom( - 67, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Ho - * - * Etot=-12065.289636642 Ekin=12065.289643677 - */ - SlaterTypeAtomicShell( - 0, - std::vector{84.799047, 65.843872, 54.615194, 31.642320, - 28.972112, 18.655894, 15.595011, 8.081194, - 6.468844, 3.164079, 2.308228, .914799, - .647160}, - std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.0483583, .0146698, -.0053234, .0009448, -.0007785, - .0000274}, - {.9473867, -.3572651, .1637502, -.0762302, .0290376, - -.0069061}, - {.0059912, -.2445157, .1269166, -.0653208, .0236160, - -.0061358}, - {.0020644, 1.0873835, -.5509785, .2751828, -.1013500, - .0255711}, - {-.0014304, .1700867, -.3967369, .2066239, -.0817966, - .0189805}, - {.0011756, .0140956, .3865806, .1935223, -.1057265, - .0317524}, - {-.0008685, -.0060929, .9349763, -1.3552079, .5939760, - -.1543042}, - {.0002780, .0005810, .0415528, .9751924, -.3528306, - .0925957}, - {-.0001905, -.0004634, -.0174159, .4539978, -.5509131, - .1434569}, - {.0000472, .0001153, .0024777, .0072734, .8306542, - -.2126818}, - {-.0000272, -.0000605, -.0013585, -.0014130, .4313372, - -.2242576}, - {.0000068, .0000146, .0002998, .0002387, -.0009608, - .6537366}, - {-.0000039, -.0000083, -.0001686, -.0001250, .0005702, - .4460854}}, - std::vector{1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{60.023728, 34.882305, 30.725141, 23.756830, - 17.381020, 12.417609, 8.055475, 6.614935, - 2.795860, 1.865851}, - std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {-.0102617, -.0035312, .0021014, -.0008060}, - {-.7580560, -.3769851, .1761713, -.0586073}, - {-.2591686, -.2691004, .1878514, -.0694273}, - {-.0208891, -.1227144, .2306072, -.0965567}, - {.0132584, 1.1111100, -.9323641, .3557015}, - {-.0034159, .2370956, -.3936912, .1506828}, - {.0010577, -.0035498, 1.1471586, -.5109746}, - {-.0002506, .0018335, .3051253, -.2509516}, - {.0000515, -.0002393, .0086517, .7824373}, - {-.0000207, .0000896, -.0019296, .4148456}}, - std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{42.149351, 23.588381, 19.082168, 13.653646, - 10.485149, 6.956310, 4.500166}, - std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector>{{.0045106, -.0015664}, - {.4332153, -.2091486}, - {.4836694, -.2429797}, - {.1599460, -.0949831}, - {-.0000752, .4890742}, - {.0019829, .6125045}, - {.0000215, .1037768}}, - std::vector{5, 5}, std::vector{5, 5}), - SlaterTypeAtomicShell(3, - std::vector{20.613942, 11.971861, - 7.727813, 4.914573, - 3.010806, 1.850632}, - std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{.0213636}, - {.2073761}, - {.3760613}, - {.3657866}, - {.2027725}, - {.0472901}}, - std::vector{7}, std::vector{4})}), - SlaterTypeAtom( - 68, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Er - * - * Etot=-12498.152612131 Ekin=12498.152587436 - */ - SlaterTypeAtomicShell( - 0, - std::vector{85.931072, 66.831633, 55.449578, 32.064174, - 29.377976, 19.035249, 15.883516, 8.283918, - 6.636024, 3.191019, 2.316595, .928801, - .654626}, - std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.0485327, .0148697, -.0053451, .0009742, -.0008132, - .0000424}, - {.9473026, -.3578143, .1642338, -.0765923, .0290884, - -.0068744}, - {.0058697, -.2448440, .1274811, -.0656094, .0235773, - -.0060613}, - {.0020520, 1.0938547, -.5556567, .2777018, -.1017614, - .0254395}, - {-.0014402, .1634661, -.3991710, .2085325, -.0824307, - .0190296}, - {.0011818, .0137503, .3885230, .1902680, -.1029788, - .0305394}, - {-.0008654, -.0058781, .9384419, -1.3586755, .5916649, - -.1521397}, - {.0002750, .0005687, .0416494, .9392049, -.3328291, - .0861686}, - {-.0001851, -.0004488, -.0170165, .4924208, -.5615885, - .1455416}, - {.0000437, .0001073, .0022935, .0076897, .8476603, - -.2177604}, - {-.0000256, -.0000571, -.0012783, -.0016570, .4077025, - -.2139872}, - {.0000066, .0000144, .0002947, .0002905, -.0015197, - .6387876}, - {-.0000037, -.0000081, -.0001643, -.0001516, .0008116, - .4611723}}, - std::vector{1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{61.043988, 35.420505, 31.217644, 24.193456, - 17.664179, 12.614001, 8.181173, 6.710377, - 2.843177, 1.891215}, - std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {-.0100085, -.0034223, .0020480, -.0007816}, - {-.7592956, -.3785849, .1772395, -.0586251}, - {-.2579810, -.2686831, .1892615, -.0692608}, - {-.0201252, -.1158590, .2303926, -.0947614}, - {.0124806, 1.1102095, -.9471917, .3567340}, - {-.0032226, .2316312, -.3773797, .1459313}, - {.0010046, -.0035060, 1.1517595, -.5129247}, - {-.0002378, .0017996, .2965331, -.2426016}, - {.0000490, -.0002289, .0083375, .7757857}, - {-.0000195, .0000850, -.0018204, .4197790}}, - std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{42.909407, 24.019173, 19.467034, 13.956931, - 10.665832, 7.079897, 4.572507}, - std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector>{{.0043587, -.0015138}, - {.4330911, -.2097478}, - {.4827766, -.2446104}, - {.1599957, -.0905378}, - {.0005929, .4925467}, - {.0019566, .6084119}, - {.0000476, .1013647}}, - std::vector{5, 5}, std::vector{5, 5}), - SlaterTypeAtomicShell(3, - std::vector{21.070163, 12.313465, - 7.999007, 5.097240, - 3.114795, 1.896657}, - std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{.0209572}, - {.2040170}, - {.3705399}, - {.3674417}, - {.2081652}, - {.0511807}}, - std::vector{7}, std::vector{5})}), - SlaterTypeAtom( - 69, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Tm - * - * Etot=-12940.174228351 Ekin=12940.174228651 - */ - SlaterTypeAtomicShell( - 0, - std::vector{86.510536, 67.746514, 56.182403, 32.500079, - 29.732223, 19.530983, 16.170154, 8.413489, - 6.712172, 3.262439, 2.366025, 0.935103, - 0.657290}, - std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0525804, 0.0160166, -0.0057355, 0.0010537, -0.0008459, - 0.0000341}, - {0.9438281, -0.3600923, 0.1654252, -0.0771179, 0.0291599, - -0.0068199}, - {0.0050971, -0.2454348, 0.1283859, -0.0662482, 0.0237378, - -0.0060733}, - {0.0021914, 1.1014411, -0.5613504, 0.2810609, -0.1026282, - 0.0254939}, - {-0.0015530, 0.1573033, -0.4044470, 0.2107338, -0.0827698, - 0.0188759}, - {0.0012376, 0.0122290, 0.3848124, 0.1755639, -0.0962917, - 0.0286524}, - {-0.0008732, -0.0048104, 0.9515652, -1.3483489, 0.5847885, - -0.1492318}, - {0.0002784, 0.0004004, 0.0406966, 0.9606634, -0.3483497, - 0.0898065}, - {-0.0001877, -0.0003404, -0.0165209, 0.4708714, -0.5433794, - 0.1391390}, - {0.0000456, 0.0000863, 0.0023078, 0.0072091, 0.8214232, - -0.2074243}, - {-0.0000262, -0.0000443, -0.0012604, -0.0013995, 0.4339192, - -0.2185653}, - {0.0000066, 0.0000108, 0.0002816, 0.0002416, -0.0010068, - 0.6423859}, - {-0.0000037, -0.0000061, -0.0001578, -0.0001263, 0.0005962, - 0.4555841}}, - std::vector{1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{62.010689, 35.956011, 31.711451, 24.625796, - 17.939410, 12.772710, 8.329778, 6.821091, - 2.888972, 1.916143}, - std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {-0.0098169, -0.0033363, 0.0020084, -0.0007630}, - {-0.7605188, -0.3801560, 0.1782536, -0.0586071}, - {-0.2567408, -0.2680982, 0.1902134, -0.0690668}, - {-0.0194750, -0.1091917, 0.2289664, -0.0931514}, - {0.0118209, 1.1116932, -0.9612153, 0.3587369}, - {-0.0030762, 0.2243828, -0.3646879, 0.1414263}, - {0.0009821, -0.0041181, 1.1548834, -0.5123905}, - {-0.0002295, 0.0018951, 0.2942109, -0.2375736}, - {0.0000469, -0.0002376, 0.0081770, 0.7686428}, - {-0.0000186, 0.0000881, -0.0017617, 0.4247497}}, - std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{43.554777, 24.422389, 19.822464, 14.199502, - 10.868032, 7.213810, 4.653229}, - std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector>{{0.0042963, -0.0014923}, - {0.4343149, -0.2109784}, - {0.4830166, -0.2465645}, - {0.1584186, -0.0872883}, - {0.0001377, 0.4951290}, - {0.0020536, 0.6061138}, - {0.0000566, 0.1004010}}, - std::vector{5, 5}, std::vector{5, 5}), - SlaterTypeAtomicShell(3, - std::vector{21.379996, 12.494944, - 8.057008, 5.103958, - 3.112255, 1.898043}, - std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{0.0215569}, - {0.2134226}, - {0.3801615}, - {0.3618109}, - {0.1988927}, - {0.0477029}}, - std::vector{7}, std::vector{6})}), - SlaterTypeAtom( - 70, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Yb - * - * Etot=-13391.456011419 Ekin=13391.456004461 - */ - SlaterTypeAtomicShell( - 0, - std::vector{87.352555, 68.693248, 56.955480, 32.933882, - 30.102689, 19.971201, 16.452439, 8.583422, - 6.835797, 3.307811, 2.392500, 0.943977, - 0.661442}, - std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0549290, 0.0167699, -0.0059576, 0.0011190, -0.0008872, - 0.0000427}, - {0.9418238, -0.3616179, 0.1662702, -0.0775525, 0.0292132, - -0.0067844}, - {0.0046308, -0.2459661, 0.1291897, -0.0667207, 0.0237863, - -0.0060366}, - {0.0022641, 1.1081762, -0.5664495, 0.2838694, -0.1031639, - 0.0254316}, - {-0.0016239, 0.1514344, -0.4090233, 0.2131653, -0.0833987, - 0.0188934}, - {0.0012787, 0.0112489, 0.3872147, 0.1647104, -0.0907385, - 0.0268814}, - {-0.0008808, -0.0041856, 0.9572081, -1.3432210, 0.5792017, - -0.1465111}, - {0.0002803, 0.0003093, 0.0401699, 0.9508381, -0.3444946, - 0.0879407}, - {-0.0001872, -0.0002793, -0.0159956, 0.4818862, -0.5405242, - 0.1375085}, - {0.0000450, 0.0000720, 0.0022075, 0.0071813, 0.8180796, - -0.2055766}, - {-0.0000259, -0.0000364, -0.0012057, -0.0014008, 0.4334979, - -0.2151780}, - {0.0000065, 0.0000090, 0.0002710, 0.0002435, -0.0009986, - 0.6397761}, - {-0.0000037, -0.0000051, -0.0001517, -0.0001272, 0.0005900, - 0.4572937}}, - std::vector{1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{63.020058, 36.488320, 32.197498, 25.055410, - 18.221343, 12.943284, 8.468270, 6.924058, - 2.933562, 1.939912}, - std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {-0.0095943, -0.0032402, 0.0019622, -0.0007424}, - {-0.7619618, -0.3817906, 0.1792671, -0.0585690}, - {-0.2553492, -0.2678048, 0.1914424, -0.0689512}, - {-0.0186672, -0.1033437, 0.2283450, -0.0917991}, - {0.0110206, 1.1127560, -0.9749620, 0.3604070}, - {-0.0028627, 0.2185524, -0.3511139, 0.1366692}, - {0.0009302, -0.0045317, 1.1577139, -0.5118509}, - {-0.0002145, 0.0019558, 0.2899645, -0.2316146}, - {0.0000436, -0.0002431, 0.0079605, 0.7618048}, - {-0.0000172, 0.0000900, -0.0016886, 0.4294879}}, - std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{44.380596, 24.846977, 20.192372, 14.457411, - 11.032791, 7.328845, 4.721620}, - std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector>{{0.0041230, -0.0014343}, - {0.4346080, -0.2116265}, - {0.4834056, -0.2488589}, - {0.1576035, -0.0811826}, - {-0.0000537, 0.4992367}, - {0.0021169, 0.6007440}, - {0.0000638, 0.0979458}}, - std::vector{5, 5}, std::vector{5, 5}), - SlaterTypeAtomicShell(3, - std::vector{21.813503, 12.812141, - 8.292375, 5.253542, - 3.193592, 1.935523}, - std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{0.0212805}, - {0.2118029}, - {0.3779314}, - {0.3633646}, - {0.2009939}, - {0.0489053}}, - std::vector{7}, std::vector{7})}), - SlaterTypeAtom( - 71, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Lu - * - * Etot=-13851.807781166 Ekin=13851.807792702 - */ - SlaterTypeAtomicShell( - 0, - std::vector{88.158050, 69.634798, 57.735491, 33.352021, - 30.451377, 20.515313, 16.747706, 8.641112, - 6.885200, 3.414551, 2.490551, 1.042682, - 0.714282}, - std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0576387, 0.0175358, -0.0061864, 0.0011281, -0.0008980, - 0.0001001}, - {0.9394633, -0.3631523, 0.1671104, -0.0780593, 0.0300289, - -0.0074363}, - {0.0041575, -0.2462672, 0.1298612, -0.0673942, 0.0246178, - -0.0064745}, - {0.0023438, 1.1156124, -0.5718910, 0.2877386, -0.1070141, - 0.0275966}, - {-0.0017115, 0.1444666, -0.4147604, 0.2154299, -0.0859171, - 0.0209398}, - {0.0013103, 0.0103281, 0.3794722, 0.1527775, -0.0878742, - 0.0262656}, - {-0.0008633, -0.0035161, 0.9751955, -1.3356485, 0.5894331, - -0.1556477}, - {0.0002871, 0.0002214, 0.0404550, 1.0165279, -0.3795159, - 0.0986737}, - {-0.0001989, -0.0002304, -0.0170584, 0.4144969, -0.5440145, - 0.1517480}, - {0.0000527, 0.0000694, 0.0026226, 0.0065050, 0.8646575, - -0.2360099}, - {-0.0000308, -0.0000355, -0.0014475, -0.0011621, 0.4084402, - -0.2254036}, - {0.0000075, 0.0000084, 0.0003134, 0.0001953, -0.0001496, - 0.5962871}, - {-0.0000039, -0.0000044, -0.0001612, -0.0000910, 0.0002725, - 0.5160913}}, - std::vector{1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{63.903538, 37.008976, 32.687216, 25.543805, - 18.549954, 13.120080, 8.701682, 7.137705, - 3.013129, 2.003340}, - std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {-0.0095090, -0.0032247, 0.0019176, -0.0007453}, - {-0.7636049, -0.3834107, 0.1808822, -0.0609848}, - {-0.2534685, -0.2696530, 0.1919663, -0.0719194}, - {-0.0182926, -0.1052442, 0.2230951, -0.0950623}, - {0.0105918, 1.1188188, -0.9702328, 0.3755839}, - {-0.0028147, 0.2181627, -0.3707397, 0.1434042}, - {0.0009634, -0.0060900, 1.1592111, -0.5233215}, - {-0.0002176, 0.0022206, 0.3057180, -0.2583804}, - {0.0000424, -0.0002813, 0.0080667, 0.8252859}, - {-0.0000170, 0.0001016, -0.0017811, 0.3776873}}, - std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{36.177588, 22.585179, 18.486867, 11.757966, - 8.137374, 5.658663, 3.305766, 1.885996, - 1.068929}, - std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {0.0231651, -0.0098965, 0.0018859}, - {0.5665592, -0.2801740, 0.0567396}, - {0.4308225, -0.2340335, 0.0477682}, - {0.0576575, 0.3727748, -0.0887625}, - {-0.0106848, 0.6030118, -0.1436141}, - {0.0040573, 0.1974776, -0.0376242}, - {-0.0008520, 0.0070434, 0.3235841}, - {0.0003061, -0.0003280, 0.5505619}, - {-0.0000919, 0.0001115, 0.3110526}}, - std::vector{5, 5, 1}, std::vector{5, 5, 0}), - SlaterTypeAtomicShell(3, - std::vector{22.312950, 13.203800, - 8.660479, 5.596255, - 3.496657, 2.185855}, - std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{0.0210973}, - {0.2095382}, - {0.3716656}, - {0.3644870}, - {0.1974277}, - {0.0408131}}, - std::vector{7}, std::vector{7})}), - SlaterTypeAtom( - 72, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Hf - * - * Etot=-14321.249598927 Ekin=14321.249546528 - */ - SlaterTypeAtomicShell( - 0, - std::vector{89.099347, 70.595058, 58.530393, 33.759966, - 30.773278, 21.051322, 17.029709, 8.701558, - 6.910123, 3.575255, 2.615632, 1.108804, - 0.745946}, - std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0593139, 0.0181258, -0.0062930, 0.0011268, -0.0008874, - 0.0001295}, - {0.9380112, -0.3643254, 0.1677130, -0.0785363, 0.0307620, - -0.0078179}, - {0.0038582, -0.2466302, 0.1306699, -0.0680805, 0.0254374, - -0.0067590}, - {0.0023776, 1.1234995, -0.5778613, 0.2918173, -0.1108356, - 0.0290275}, - {-0.0017756, 0.1369382, -0.4214634, 0.2185992, -0.0885928, - 0.0222613}, - {0.0013330, 0.0093819, 0.3801780, 0.1371865, -0.0834064, - 0.0249158}, - {-0.0008402, -0.0029128, 0.9864267, -1.3270031, 0.5983667, - -0.1603694}, - {0.0002913, 0.0001369, 0.0402284, 1.0890100, -0.4195729, - 0.1091008}, - {-0.0002098, -0.0001807, -0.0178359, 0.3415474, -0.5495651, - 0.1614450}, - {0.0000614, 0.0000647, 0.0030870, 0.0056986, 0.8698370, - -0.2485256}, - {-0.0000346, -0.0000315, -0.0016332, -0.0006965, 0.4330566, - -0.2348173}, - {0.0000078, 0.0000069, 0.0003241, 0.0001214, 0.0009648, - 0.5762309}, - {-0.0000039, -0.0000034, -0.0001592, -0.0000516, -0.0001201, - 0.5417487}}, - std::vector{1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{64.972139, 37.551689, 33.182576, 26.023296, - 18.862732, 13.291252, 8.935252, 7.356536, - 3.121242, 2.075235}, - std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {-0.0092422, -0.0031320, 0.0018434, -0.0007320}, - {-0.7645456, -0.3846335, 0.1823390, -0.0631584}, - {-0.2525927, -0.2710027, 0.1923718, -0.0746601}, - {-0.0176393, -0.1042114, 0.2172157, -0.0979404}, - {0.0098567, 1.1221942, -0.9668551, 0.3906723}, - {-0.0026615, 0.2167617, -0.3884827, 0.1478441}, - {0.0009600, -0.0076668, 1.1618042, -0.5318386}, - {-0.0002111, 0.0024633, 0.3203760, -0.2871176}, - {0.0000389, -0.0003136, 0.0082773, 0.8638762}, - {-0.0000156, 0.0001076, -0.0017903, 0.3533917}}, - std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{37.087770, 23.120798, 18.932868, 12.064253, - 8.406485, 5.915269, 3.542840, 2.089406, - 1.221170}, - std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {0.0211120, -0.0090204, 0.0019523}, - {0.5594538, -0.2785030, 0.0632842}, - {0.4371224, -0.2399802, 0.0554542}, - {0.0616689, 0.3585662, -0.0978792}, - {-0.0122587, 0.6033008, -0.1583776}, - {0.0047823, 0.2090239, -0.0579027}, - {-0.0010781, 0.0081207, 0.3372681}, - {0.0003847, -0.0004134, 0.5642177}, - {-0.0001112, 0.0001408, 0.2764801}}, - std::vector{5, 5, 2}, std::vector{5, 5, 0}), - SlaterTypeAtomicShell(3, - std::vector{22.572535, 13.324140, - 8.629242, 5.567960, - 3.525177, 2.245564}, - std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{0.0225000}, - {0.2288594}, - {0.3954364}, - {0.3557229}, - {0.1652271}, - {0.0229193}}, - std::vector{7}, std::vector{7})}), - SlaterTypeAtom( - 73, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Ta - * - * Etot=-14799.812390171 Ekin=14799.812372155 - */ - SlaterTypeAtomicShell( - 0, - std::vector{90.555103, 71.629551, 59.404889, 34.177342, - 31.149791, 21.516317, 17.314435, 8.785183, - 6.954670, 3.759950, 2.747928, 1.161882, - 0.770646}, - std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0567981, 0.0178020, -0.0061247, 0.0011110, -0.0008554, - 0.0001409}, - {0.9403201, -0.3638414, 0.1677265, -0.0788913, 0.0313989, - -0.0080830}, - {0.0041386, -0.2471379, 0.1312004, -0.0684995, 0.0261277, - -0.0069715}, - {0.0022758, 1.1291387, -0.5819079, 0.2947295, -0.1141016, - 0.0300936}, - {-0.0017404, 0.1308367, -0.4266372, 0.2218121, -0.0912585, - 0.0232809}, - {0.0012991, 0.0090526, 0.3815128, 0.1287125, -0.0819476, - 0.0244529}, - {-0.0007993, -0.0026854, 0.9937583, -1.3260955, 0.6100448, - -0.1646856}, - {0.0002883, 0.0001092, 0.0405307, 1.1468343, -0.4503988, - 0.1167050}, - {-0.0002159, -0.0001667, -0.0188737, 0.2841795, -0.5680611, - 0.1729182}, - {0.0000681, 0.0000666, 0.0036098, 0.0054914, 0.8619316, - -0.2544259}, - {-0.0000363, -0.0000304, -0.0017927, -0.0004315, 0.4752824, - -0.2455030}, - {0.0000075, 0.0000062, 0.0003258, 0.0000951, 0.0018234, - 0.5663814}, - {-0.0000037, -0.0000030, -0.0001556, -0.0000385, -0.0003877, - 0.5538834}}, - std::vector{1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{65.874762, 38.086014, 33.684651, 26.517276, - 19.188001, 13.458863, 9.170764, 7.578027, - 3.241023, 2.154956}, - std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {-0.0091316, -0.0031103, 0.0018059, -0.0007296}, - {-0.7655184, -0.3858427, 0.1838251, -0.0652326}, - {-0.2514418, -0.2728045, 0.1931644, -0.0772562}, - {-0.0173825, -0.1056497, 0.2130961, -0.1005102}, - {0.0095100, 1.1275494, -0.9648948, 0.4040978}, - {-0.0026350, 0.2166180, -0.4084622, 0.1537052}, - {0.0010025, -0.0096886, 1.1666177, -0.5401288}, - {-0.0002177, 0.0027781, 0.3341146, -0.3158948}, - {0.0000384, -0.0003580, 0.0086087, 0.8898631}, - {-0.0000153, 0.0001168, -0.0017971, 0.3423313}}, - std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{37.575996, 23.498893, 19.288357, 12.337771, - 8.617462, 6.109997, 3.734351, 2.242696, - 1.328980}, - std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {0.0211239, -0.0090616, 0.0021282}, - {0.5597205, -0.2808052, 0.0689308}, - {0.4353746, -0.2418178, 0.0606280}, - {0.0629273, 0.3538458, -0.1056734}, - {-0.0127969, 0.6079660, -0.1711138}, - {0.0051271, 0.2086217, -0.0713431}, - {-0.0012124, 0.0082707, 0.3548692}, - {0.0004205, -0.0003994, 0.5700377}, - {-0.0001175, 0.0001384, 0.2540052}}, - std::vector{5, 5, 3}, std::vector{5, 5, 0}), - SlaterTypeAtomicShell(3, - std::vector{23.099473, 13.699995, - 8.927752, 5.810732, - 3.709864, 2.355401}, - std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{0.0220510}, - {0.2279771}, - {0.3971811}, - {0.3598951}, - {0.1554254}, - {0.0165094}}, - std::vector{7}, std::vector{7})}), - SlaterTypeAtom( - 74, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for W - * - * Etot=-15287.546162469 Ekin=15287.546102582 - */ - SlaterTypeAtomicShell( - 0, - std::vector{91.755953, 72.626980, 60.237715, 34.604318, - 31.511899, 21.938006, 17.586218, 8.892417, - 7.033853, 3.956290, 2.878493, 1.206903, - 0.791160}, - std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0563746, 0.0179315, -0.0060883, 0.0011494, -0.0008679, - 0.0001551}, - {0.9407545, -0.3641739, 0.1680118, -0.0793836, 0.0320888, - -0.0083004}, - {0.0041240, -0.2476125, 0.1318742, -0.0689624, 0.0267751, - -0.0071409}, - {0.0022443, 1.1346802, -0.5862267, 0.2977056, -0.1172269, - 0.0309572}, - {-0.0017492, 0.1254240, -0.4322737, 0.2259587, -0.0944222, - 0.0242500}, - {0.0013089, 0.0085821, 0.3903929, 0.1180749, -0.0790656, - 0.0235910}, - {-0.0007912, -0.0024650, 0.9939518, -1.3257672, 0.6209382, - -0.1679155}, - {0.0002976, 0.0000847, 0.0408103, 1.1897745, -0.4689246, - 0.1202830}, - {-0.0002311, -0.0001547, -0.0198406, 0.2430628, -0.6005327, - 0.1874570}, - {0.0000761, 0.0000671, 0.0040284, 0.0059449, 0.8520441, - -0.2581941}, - {-0.0000379, -0.0000283, -0.0018574, -0.0003658, 0.5216925, - -0.2551460}, - {0.0000073, 0.0000055, 0.0003118, 0.0001010, 0.0024821, - 0.5606967}, - {-0.0000035, -0.0000026, -0.0001464, -0.0000408, -0.0005842, - 0.5601529}}, - std::vector{1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{66.950836, 38.643624, 34.200713, 27.033162, - 19.511957, 13.606262, 9.466379, 7.833344, - 3.362330, 2.236298}, - std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {-0.0088709, -0.0030309, 0.0017307, -0.0007074}, - {-0.7656930, -0.3865866, 0.1851489, -0.0671632}, - {-0.2512816, -0.2747749, 0.1931407, -0.0793745}, - {-0.0170537, -0.1065712, 0.2057719, -0.1015169}, - {0.0090132, 1.1323161, -0.9560905, 0.4142291}, - {-0.0025931, 0.2171661, -0.4433922, 0.1641555}, - {0.0010549, -0.0127777, 1.1720459, -0.5438365}, - {-0.0002184, 0.0032033, 0.3598858, -0.3508431}, - {0.0000360, -0.0004092, 0.0092493, 0.9098035}, - {-0.0000145, 0.0001284, -0.0018751, 0.3360113}}, - std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{38.504169, 24.042791, 19.742726, 12.667783, - 8.915037, 6.384653, 3.919845, 2.382645, - 1.423574}, - std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {0.0192155, -0.0082510, 0.0020672}, - {0.5523440, -0.2789670, 0.0726445}, - {0.4415082, -0.2479188, 0.0662618}, - {0.0672031, 0.3360111, -0.1081430}, - {-0.0142263, 0.6086477, -0.1802547}, - {0.0056715, 0.2234136, -0.0888698}, - {-0.0013207, 0.0094148, 0.3701479}, - {0.0004539, -0.0005802, 0.5737241}, - {-0.0001242, 0.0001644, 0.2386444}}, - std::vector{5, 5, 4}, std::vector{5, 5, 0}), - SlaterTypeAtomicShell(3, - std::vector{23.482851, 13.966058, - 9.123084, 6.021852, - 3.920505, 2.515460}, - std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{0.0224768}, - {0.2342310}, - {0.4001271}, - {0.3529661}, - {0.1452384}, - {0.0142784}}, - std::vector{7}, std::vector{7})}), - SlaterTypeAtom( - 75, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Re - * - * Etot=-15784.532983147 Ekin=15784.533014053 - */ - SlaterTypeAtomicShell( - 0, - std::vector{92.339350, 73.536027, 60.962814, 35.060807, - 31.839262, 22.365935, 17.850392, 9.008373, - 7.134456, 4.172463, 3.011416, 1.244577, - .807746}, - std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.0608749, .0192109, -.0064404, .0012762, -.0009445, - .0001750}, - {.9367511, -.3665220, .1690527, -.0801299, .0328811, - -.0084767}, - {.0034534, -.2481520, .1328665, -.0696831, .0274705, - -.0072893}, - {.0023651, 1.1399561, -.5909589, .3010568, -.1203448, - .0316391}, - {-.0018646, .1219206, -.4403300, .2312138, -.0980775, - .0251350}, - {.0014001, .0074216, .4040010, .1045431, -.0743190, - .0222123}, - {-.0008264, -.0019718, .9915362, -1.3244010, .6301334, - -.1697214}, - {.0003256, -.0000052, .0410669, 1.2274202, -.4796200, - .1209492}, - {-.0002623, -.0000924, -.0208435, .2074168, -.6433998, - .2037938}, - {.0000883, .0000505, .0043834, .0071896, .8367429, - -.2580699}, - {-.0000405, -.0000182, -.0018423, -.0004726, .5769620, - -.2655703}, - {.0000073, .0000034, .0002864, .0001308, .0031160, - .5556794}, - {-.0000035, -.0000016, -.0001334, -.0000543, -.0007880, - .5641748}}, - std::vector{1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{67.926990, 39.178277, 34.698572, 27.543233, - 19.862335, 13.806206, 9.729731, 8.070798, - 3.490619, 2.324200}, - std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {.0087133, -.0029910, .0016831, -.0006958}, - {.7667356, -.3877729, .1866740, -.0690519}, - {.2501406, -.2774777, .1943937, -.0817402}, - {.0167272, -.1104203, .2026724, -.1032476}, - {-.0086089, 1.1371397, -.9504868, .4231178}, - {.0025370, .2211445, -.4736898, .1743824}, - {-.0010798, -.0152577, 1.1779038, -.5488668}, - {.0002179, .0035462, .3778104, -.3813638}, - {-.0000341, -.0004565, .0098565, .9217272}, - {.0000138, .0001373, -.0019205, .3380931}}, - std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{40.024199, 24.780256, 20.314071, 13.074404, - 9.341177, 6.767067, 4.115949, 2.531393, - 1.525586}, - std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0154979, -.0066257, .0017658}, - {.5364331, -.2724478, .0744329}, - {.4555213, -.2581266, .0728879}, - {.0756556, .3004991, -.1042631}, - {-.0169360, .5999957, -.1833925}, - {.0064777, .2622232, -.1152684}, - {-.0014048, .0120350, .3770492}, - {.0004941, -.0011158, .5791345}, - {-.0001329, .0001970, .2292808}}, - std::vector{5, 5, 5}, std::vector{5, 5, 0}), - SlaterTypeAtomicShell(3, - std::vector{24.113043, 14.483275, - 9.678188, 6.537670, - 4.313282, 2.781860}, - std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{.0212201}, - {.2202679}, - {.3761031}, - {.3647516}, - {.1610614}, - {.0176338}}, - std::vector{7}, std::vector{7})}), - SlaterTypeAtom( - 76, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Os - * - * Etot=-16290.648385123 Ekin=16290.648421149 - */ - SlaterTypeAtomicShell( - 0, - std::vector{94.092123, 74.612868, 61.895874, 35.501252, - 32.311264, 22.659050, 18.132147, 9.140779, - 7.303703, 4.343471, 3.121391, 1.290204, - .828961}, - std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.0560322, .0182442, -.0061114, .0013047, -.0009591, - .0001916}, - {.9411707, -.3649413, .1687129, -.0804974, .0334977, - -.0086843}, - {.0040197, -.2485958, .1329852, -.0697031, .0278678, - -.0074008}, - {.0022058, 1.1423518, -.5923818, .3022726, -.1225459, - .0322926}, - {-.0017615, .1183385, -.4409395, .2342012, -.1010020, - .0260813}, - {.0013422, .0080215, .4082128, .1060591, -.0764847, - .0227584}, - {-.0008061, -.0022939, .9886494, -1.3352689, .6450788, - -.1742512}, - {.0003351, .0000781, .0431779, 1.2510503, -.4725326, - .1166296}, - {-.0002764, -.0001594, -.0230068, .1858637, -.6945430, - .2249225}, - {.0000907, .0000716, .0047499, .0092924, .8479381, - -.2687433}, - {-.0000397, -.0000260, -.0019029, -.0008707, .5964143, - -.2689985}, - {.0000069, .0000047, .0002848, .0001859, .0033887, - .5538469}, - {-.0000033, -.0000022, -.0001303, -.0000771, -.0008317, - .5677691}}, - std::vector{1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{68.850122, 39.720013, 35.210952, 28.070224, - 20.211146, 14.001487, 10.007660, 8.311499, - 3.613318, 2.404538}, - std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {.0085965, -.0029679, .0016421, -.0006856}, - {.7673270, -.3887157, .1881006, -.0709106}, - {.2493593, -.2799362, .1951698, -.0837720}, - {.0166413, -.1137471, .1984445, -.1039109}, - {-.0083861, 1.1411105, -.9426703, .4298548}, - {.0025608, .2254400, -.5088358, .1874653}, - {-.0011390, -.0181768, 1.1866300, -.5547657}, - {.0002232, .0039013, .3972597, -.4125104}, - {-.0000330, -.0005007, .0104369, .9402133}, - {.0000136, .0001449, -.0019585, .3331557}}, - std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{40.756046, 25.241086, 20.717645, 13.383221, - 9.576954, 6.964384, 4.270338, 2.617713, - 1.568701}, - std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0147734, -.0063355, .0017451}, - {.5332993, -.2727412, .0774501}, - {.4571810, -.2619103, .0768707}, - {.0779981, .2909107, -.1055065}, - {-.0174478, .6086471, -.1940807}, - {.0066873, .2626230, -.1257365}, - {-.0014442, .0118827, .4032371}, - {.0004824, -.0008396, .5725606}, - {-.0001297, .0002420, .2204363}}, - std::vector{5, 5, 5}, std::vector{5, 5, 1}), - SlaterTypeAtomicShell(3, - std::vector{24.530200, 14.751454, - 9.837503, 6.692180, - 4.453285, 2.851061}, - std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{.0213856}, - {.2266958}, - {.3843619}, - {.3600703}, - {.1479496}, - {.0132543}}, - std::vector{7}, std::vector{7})}), - SlaterTypeAtom( - 77, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Ir - * - * Etot=-16806.11293237 Ekin=16806.112983194 - */ - SlaterTypeAtomicShell( - 0, - std::vector{95.032583, 75.575655, 62.684408, 35.958786, - 32.687170, 23.004698, 18.395302, 9.285849, - 7.566137, 4.491834, 3.226227, 1.331963, - 0.847928}, - std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0575478, 0.0188356, -0.0062462, 0.0014064, -0.0010843, - 0.0002313}, - {0.9398472, -0.3660565, 0.1692949, -0.0811286, 0.0342940, - -0.0088831}, - {0.0037623, -0.2491259, 0.1337239, -0.0702059, 0.0283241, - -0.0074879}, - {0.0022281, 1.1461907, -0.5958096, 0.3048080, -0.1249572, - 0.0328172}, - {-0.0017968, 0.1154383, -0.4463345, 0.2390473, -0.1051792, - 0.0271978}, - {0.0013880, 0.0074219, 0.4224641, 0.0973735, -0.0719112, - 0.0213428}, - {-0.0008335, -0.0020932, 0.9817089, -1.3393999, 0.6537300, - -0.1760109}, - {0.0003797, 0.0000516, 0.0456034, 1.2621349, -0.4328908, - 0.1012082}, - {-0.0003174, -0.0001412, -0.0253761, 0.1770200, -0.7636726, - 0.2503733}, - {0.0000943, 0.0000634, 0.0046183, 0.0124722, 0.8523744, - -0.2752393}, - {-0.0000405, -0.0000219, -0.0018146, -0.0015888, 0.6094617, - -0.2685050}, - {0.0000069, 0.0000038, 0.0002607, 0.0002723, 0.0037408, - 0.5479532}, - {-0.0000032, -0.0000018, -0.0001175, -0.0001132, -0.0009311, - 0.5742112}}, - std::vector{1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{70.152737, 40.345105, 35.784105, 28.613630, - 20.480824, 14.033605, 10.321772, 8.552420, - 3.740117, 2.489419}, - std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {0.0081514, -0.0028196, 0.0015418, -0.0006495}, - {0.7648176, -0.3879687, 0.1886968, -0.0723548}, - {0.2521346, -0.2802834, 0.1941492, -0.0845182}, - {0.0164528, -0.1084036, 0.1892031, -0.1010856}, - {-0.0077627, 1.1435486, -0.9405451, 0.4359814}, - {0.0025114, 0.2224297, -0.5539556, 0.2049897}, - {-0.0012187, -0.0246838, 1.2171566, -0.5678673}, - {0.0002196, 0.0045298, 0.4181399, -0.4443678}, - {-0.0000299, -0.0005710, 0.0110103, 0.9524221}, - {0.0000125, 0.0001600, -0.0019747, 0.3342233}}, - std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{41.611811, 25.711049, 21.115165, 13.665803, - 9.750244, 7.096141, 4.480287, 2.743124, - 1.639544}, - std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {0.0138156, -0.0059367, 0.0016946}, - {0.5303204, -0.2730441, 0.0802993}, - {0.4595620, -0.2660764, 0.0810360}, - {0.0795686, 0.2879990, -0.1091198}, - {-0.0178901, 0.6260528, -0.2059996}, - {0.0071068, 0.2484066, -0.1372111}, - {-0.0016453, 0.0110728, 0.4154586}, - {0.0005016, -0.0003291, 0.5746340}, - {-0.0001317, 0.0002058, 0.2194030}}, - std::vector{5, 5, 5}, std::vector{5, 5, 2}), - SlaterTypeAtomicShell(3, - std::vector{24.853136, 14.911967, - 9.790906, 6.623491, - 4.425274, 2.775013}, - std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{0.0221288}, - {0.2421892}, - {0.4144238}, - {0.3445352}, - {0.1168838}, - {0.0071534}}, - std::vector{7}, std::vector{7})}), - SlaterTypeAtom( - 78, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Pt - * - * Etot=-17331.069712924 Ekin=17331.069666319 - */ - SlaterTypeAtomicShell( - 0, - std::vector{96.326260, 76.585788, 63.520880, 36.406532, - 33.061689, 23.311950, 18.635661, 9.434858, - 7.795365, 4.597687, 3.229778, 1.315052, - 0.814405}, - std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0564219, 0.0188347, -0.0061649, 0.0015119, -0.0011155, - 0.0003141}, - {0.9409199, -0.3661319, 0.1694500, -0.0816891, 0.0347209, - -0.0082844}, - {0.0038348, -0.2497546, 0.1344304, -0.0705321, 0.0286654, - -0.0066957}, - {0.0021731, 1.1499398, -0.5990768, 0.3069318, -0.1266740, - 0.0297998}, - {-0.0017725, 0.1121623, -0.4515767, 0.2450292, -0.1085978, - 0.0262673}, - {0.0013857, 0.0068843, 0.4440276, 0.0824652, -0.0658450, - 0.0156943}, - {-0.0008341, -0.0019294, 0.9679411, -1.3398353, 0.6587665, - -0.1581776}, - {0.0004007, 0.0000168, 0.0461103, 1.2784192, -0.4004553, - 0.0730283}, - {-0.0003332, -0.0001112, -0.0260532, 0.1657517, -0.8189454, - 0.2559009}, - {0.0000854, 0.0000508, 0.0039709, 0.0138817, 0.9091481, - -0.2880679}, - {-0.0000346, -0.0000154, -0.0014705, -0.0016521, 0.5691530, - -0.1989232}, - {0.0000060, 0.0000028, 0.0002134, 0.0002897, 0.0036314, - 0.4686110}, - {-0.0000027, -0.0000012, -0.0000959, -0.0001312, -0.0011112, - 0.6365237}}, - std::vector{1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 0}), - SlaterTypeAtomicShell( - 1, - std::vector{71.132349, 40.899509, 36.308364, 29.162881, - 20.835297, 14.228098, 10.647981, 8.812642, - 3.881013, 2.545074}, - std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {0.0080028, -0.0027812, 0.0014955, -0.0006284}, - {0.7649351, -0.3886250, 0.1899808, -0.0734491}, - {0.2518587, -0.2828016, 0.1947511, -0.0855462}, - {0.0164634, -0.1118545, 0.1846430, -0.1001655}, - {-0.0075913, 1.1462945, -0.9299511, 0.4365823}, - {0.0025906, 0.2295579, -0.6060208, 0.2217194}, - {-0.0013155, -0.0293458, 1.2340786, -0.5672633}, - {0.0002246, 0.0049111, 0.4443816, -0.4753283}, - {-0.0000282, -0.0006004, 0.0116953, 0.9420593}, - {0.0000120, 0.0001504, -0.0017708, 0.3567214}}, - std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{42.292119, 26.205977, 21.565757, 14.108561, - 10.150504, 7.418553, 4.495700, 2.690771, - 1.553534}, - std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {0.0132242, -0.0057286, 0.0016021}, - {0.5249554, -0.2719710, 0.0798355}, - {0.4609842, -0.2701972, 0.0817939}, - {0.0839452, 0.2564342, -0.0964965}, - {-0.0173010, 0.6251140, -0.2107496}, - {0.0063002, 0.2788872, -0.1374803}, - {-0.0012098, 0.0119996, 0.4537196}, - {0.0003620, -0.0002754, 0.5480134}, - {-0.0001024, 0.0004127, 0.2178775}}, - std::vector{5, 5, 5}, std::vector{5, 5, 4}), - SlaterTypeAtomicShell(3, - std::vector{25.359777, 15.274529, - 10.107702, 6.937964, - 4.649549, 2.821879}, - std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{0.0216615}, - {0.2402114}, - {0.4073683}, - {0.3475160}, - {0.1182301}, - {0.0072572}}, - std::vector{7}, std::vector{7})}), - SlaterTypeAtom( - 79, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Au - * - * Etot=-17865.399825117 Ekin=17865.399642111 - */ - SlaterTypeAtomicShell( - 0, - std::vector{97.761363, 77.616148, 64.400892, 36.850898, - 33.489537, 23.594782, 18.894147, 9.575477, - 8.034410, 4.758171, 3.330133, 1.328966, - .813779}, - std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.0543021, .0184536, -.0059880, .0015601, -.0011655, - .0003138}, - {.9428745, -.3655835, .1694183, -.0821448, .0353116, - -.0081410}, - {.0040559, -.2501566, .1347860, -.0707136, .0290014, - -.0065495}, - {.0020902, 1.1528366, -.6013187, .3086211, -.1286260, - .0292497}, - {-.0017218, .1088843, -.4539311, .2492703, -.1121056, - .0262101}, - {.0013678, .0069891, .4579027, .0763151, -.0632900, - .0145596}, - {-.0008352, -.0020457, .9578920, -1.3464690, .6687089, - -.1551612}, - {.0004369, .0000622, .0487899, 1.3024738, -.3554815, - .0544673}, - {-.0003686, -.0001485, -.0287839, .1453872, -.8961654, - .2735870}, - {.0000857, .0000571, .0039194, .0162429, .9132912, - -.2848893}, - {-.0000332, -.0000168, -.0013915, -.0019199, .5859752, - -.1892946}, - {.0000054, .0000029, .0001906, .0003148, .0039779, - .4556329}, - {-.0000025, -.0000013, -.0000847, -.0001349, -.0006598, - .6453387}}, - std::vector{1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 0}), - SlaterTypeAtomicShell( - 1, - std::vector{72.250241, 41.486656, 36.856869, 29.730268, - 21.210778, 14.475122, 10.912089, 9.042813, - 4.012662, 2.634539}, - std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {.0077449, -.0027189, .0014393, -.0006084}, - {.7638459, -.3885513, .1908883, -.0748442}, - {.2529503, -.2865510, .1961952, -.0872579}, - {.0164249, -.1174461, .1824186, -.1000962}, - {-.0072231, 1.1486521, -.9201386, .4381126}, - {.0024886, .2380258, -.6438703, .2382120}, - {-.0012906, -.0324829, 1.2469365, -.5746359}, - {.0002131, .0052408, .4580559, -.5016528}, - {-.0000245, -.0006499, .0123820, .9473055}, - {.0000109, .0001571, -.0017885, .3639469}}, - std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{43.833656, 26.923095, 22.141347, 14.590183, - 10.636243, 7.807086, 4.671112, 2.813334, - 1.632420}, - std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0107826, -.0046522, .0013473}, - {.5107522, -.2660895, .0801907}, - {.4705240, -.2778470, .0867188}, - {.0930676, .2150605, -.0858641}, - {-.0188622, .6142858, -.2105302}, - {.0064919, .3253332, -.1644004}, - {-.0011401, .0140492, .4600836}, - {.0003642, -.0011867, .5493649}, - {-.0000945, .0002807, .2129632}}, - std::vector{5, 5, 5}, std::vector{5, 5, 5}), - SlaterTypeAtomicShell(3, - std::vector{25.916349, 15.690312, - 10.503734, 7.320309, - 4.940163, 3.007791}, - std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{.0208736}, - {.2340553}, - {.3940648}, - {.3548888}, - {.1253131}, - {.0078850}}, - std::vector{7}, std::vector{7})}), - SlaterTypeAtom( - 80, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Hg - * - * Etot=-18408.991254661 Ekin=18408.991325992 - */ - SlaterTypeAtomicShell( - 0, - std::vector{98.407393, 78.536315, 65.150893, 37.330051, - 33.891651, 23.937157, 19.164856, 9.688704, - 8.234789, 5.007613, 3.538904, 1.429284, - .889673}, - std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.0579610, .0194801, -.0063260, .0017158, -.0013031, - .0002967}, - {.9396339, -.3674712, .1703640, -.0829030, .0362685, - -.0092173}, - {.0034806, -.2505531, .1353694, -.0712106, .0296133, - -.0076291}, - {.0022126, 1.1554335, -.6037821, .3108227, -.1314979, - .0337279}, - {-.0018310, .1076018, -.4588287, .2536265, -.1162904, - .0296292}, - {.0014765, .0064621, .4677998, .0716950, -.0616309, - .0180210}, - {-.0009038, -.0018700, .9536886, -1.3535425, .6825517, - -.1795999}, - {.0005319, .0000330, .0528794, 1.3570118, -.3165944, - .0516334}, - {-.0004669, -.0001321, -.0333178, .0914619, -.9896312, - .3312508}, - {.0001088, .0000568, .0045738, .0208747, .8675572, - -.2900936}, - {-.0000408, -.0000156, -.0015571, -.0026074, .6694894, - -.2681278}, - {.0000063, .0000026, .0001996, .0003808, .0040119, - .5425470}, - {-.0000029, -.0000012, -.0000884, -.0001569, -.0009913, - .5775647}}, - std::vector{1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{73.351279, 42.080191, 37.417209, 30.282585, - 21.476918, 14.469768, 11.281557, 9.281333, - 4.128865, 2.755971}, - std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {.0075136, -.0026374, .0013778, -.0005876}, - {.7624465, -.3884233, .1917436, -.0767222}, - {.2542785, -.2859315, .1950097, -.0882093}, - {.0165738, -.1117375, .1740701, -.0975212}, - {-.0070305, 1.1502851, -.9187055, .4453609}, - {.0027227, .2404704, -.7318203, .2750105}, - {-.0015470, -.0441605, 1.3194948, -.6064221}, - {.0002295, .0058860, .4795723, -.5367627}, - {-.0000261, -.0007330, .0132060, .9708366}, - {.0000118, .0001864, -.0020977, .3524783}}, - std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{45.619372, 27.639683, 22.702681, 14.977821, - 11.080054, 8.180613, 4.964891, 3.064010, - 1.838315}, - std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0085415, -.0036231, .0011554}, - {.4974644, -.2606256, .0829471}, - {.4798983, -.2843293, .0947075}, - {.1024998, .1842863, -.0835224}, - {-.0224210, .5966800, -.2062859}, - {.0075717, .3659305, -.2089329}, - {-.0013650, .0178022, .4474578}, - {.0004448, -.0016043, .5721079}, - {-.0001132, .0003513, .2025146}}, - std::vector{5, 5, 5}, std::vector{5, 5, 5}), - SlaterTypeAtomicShell(3, - std::vector{26.289706, 15.957370, - 10.811471, 7.904799, - 5.582508, 3.629353}, - std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{.0211615}, - {.2376280}, - {.3651802}, - {.3305479}, - {.1606072}, - {.0167193}}, - std::vector{7}, std::vector{7})}), - SlaterTypeAtom( - 81, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Tl - * - * Etot=-18961.824641669 Ekin=18961.824692369 - */ - SlaterTypeAtomicShell( - 0, - std::vector{103.436743, 79.972778, 66.565494, 37.786246, - 34.935192, 23.854182, 19.646005, 13.028118, - 9.620853, 4.644696, 3.495830, 1.538362, - 1.003827}, - std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3}, - std::vector>{ - {.0362873, -.0135523, -.0047341, .0016226, -.0004058, - -.0000267}, - {.9589419, .3574259, .1674107, -.0826433, .0354640, - -.0099642}, - {.0066211, .2506907, .1327365, -.0689918, .0308879, - -.0091753}, - {.0015190, -1.1474438, -.5935397, .3042875, -.1346307, - .0393116}, - {-.0012862, -.1079625, -.4324982, .2463570, -.1017426, - .0275214}, - {.0011015, -.0123038, .3950645, .1509260, -.1948673, - .0685918}, - {-.0006941, .0047949, .9966690, -1.3930532, .9191113, - -.2901465}, - {.0003319, -.0007067, .0423874, .1038870, .4950242, - -.1906808}, - {-.0002887, .0006847, -.0215247, 1.3241911, -1.7634271, - .6068776}, - {.0000517, -.0001254, .0020271, .0216616, .9924953, - -.3654071}, - {-.0000305, .0000650, -.0012026, -.0060608, .4175842, - -.2389689}, - {.0000058, -.0000119, .0002046, .0007527, .0021033, - .6377681}, - {-.0000026, .0000053, -.0000905, -.0003113, -.0003923, - .5057159}}, - std::vector{1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{75.656351, 42.807966, 38.003252, 22.085285, - 22.083330, 12.487931, 12.486752, 8.716768, - 4.389847, 3.082472, 1.207403, .752814}, - std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-.0064952, -.0019997, .0006459, -.0001679, .0000629}, - {-.7572746, -.3871171, .1935249, -.0794898, .0169105}, - {-.2559114, -.2490638, .1318632, -.0528984, .0117490}, - {-.0269090, .8688399, -.5375109, .2373849, -.0513271}, - {.0181179, .2174464, -.3238680, .1855248, -.0371981}, - {.0068118, -.0867369, .4786939, -.0110430, .0098532}, - {-.0094842, .2037032, -.1209031, .0787084, -.0283733}, - {-.0019129, .0130402, .8544410, -1.0296244, .2378189}, - {.0002001, -.0009163, .0136323, .8817594, -.2194381}, - {-.0000888, .0002706, -.0025062, .4664222, -.1713440}, - {.0000150, -.0000415, .0003067, .0053703, .5027994}, - {-.0000071, .0000193, -.0001462, -.0010483, .5933590}}, - std::vector{3, 3, 3, 3, 1}, - std::vector{3, 3, 3, 3, 0}), - SlaterTypeAtomicShell( - 2, - std::vector{47.191938, 28.279271, 23.220471, 15.344936, - 11.487604, 8.518873, 5.232079, 3.290478, - 2.031593}, - std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0071032, -.0029673, .0010243}, - {.4876249, -.2569474, .0859108}, - {.4858872, -.2891861, .1018045}, - {.1105288, .1592499, -.0811377}, - {-.0255889, .5824509, -.2041891}, - {.0084954, .3984668, -.2474161}, - {-.0015683, .0212979, .4377690}, - {.0005196, -.0020300, .5971334}, - {-.0001307, .0004139, .1872996}}, - std::vector{5, 5, 5}, std::vector{5, 5, 5}), - SlaterTypeAtomicShell(3, - std::vector{26.929334, 16.499440, - 11.444569, 7.430050, - 6.673895, 3.999648}, - std::vector{4, 4, 4, 5, 4, 4}, - std::vector>{{.0198621}, - {.2204053}, - {.3447011}, - {-.5466218}, - {1.0381904}, - {.0224705}}, - std::vector{7}, std::vector{7})}), - SlaterTypeAtom( - 82, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Pb - * - * Etot=-19524.007861032 Ekin=19524.007912162 - */ - SlaterTypeAtomicShell( - 0, - std::vector{104.713731, 80.980311, 67.443613, 38.232020, - 35.410237, 23.936443, 19.871630, 13.328775, - 9.876587, 4.707823, 3.603001, 1.658677, - 1.106132}, - std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3}, - std::vector>{ - {.0357835, -.0133949, -.0046674, .0016673, -.0005456, - -.0000060}, - {.9594008, .3572940, .1675779, -.0831242, .0363675, - -.0109998}, - {.0066848, .2507875, .1328456, -.0690761, .0311197, - -.0100100}, - {.0014634, -1.1498639, -.5952044, .3056666, -.1366460, - .0431166}, - {-.0012352, -.1051112, -.4319426, .2493879, -.1064756, - .0310454}, - {.0011039, -.0130036, .4303434, .1572893, -.2062312, - .0792624}, - {-.0007232, .0054974, .9616885, -1.4300343, .9689970, - -.3316759}, - {.0003444, -.0008731, .0424207, .0444109, .5631927, - -.2285084}, - {-.0002988, .0008173, -.0213589, 1.4038909, -1.8737720, - .6933279}, - {.0000554, -.0001519, .0020112, .0245098, 1.0535374, - -.4056403}, - {-.0000348, .0000855, -.0012768, -.0079952, .3641069, - -.2762494}, - {.0000070, -.0000161, .0002288, .0009826, .0019375, - .6948970}, - {-.0000031, .0000071, -.0000983, -.0004023, -.0002348, - .4758364}}, - std::vector{1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{76.554960, 43.341456, 38.511710, 22.531112, - 22.530723, 12.764238, 12.761651, 8.920439, - 4.517615, 3.250700, 1.317867, .862335}, - std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-.0064480, -.0019852, .0006398, -.0001646, .0000868}, - {-.7581928, -.3882040, .1948833, -.0816246, .0201172}, - {-.2546097, -.2489790, .1322020, -.0539589, .0141512}, - {-.0271564, .8475489, -.5216424, .2348838, -.0589523}, - {.0181643, .2339482, -.3303467, .1926048, -.0429587}, - {.0068604, -.0902468, .4957004, -.0115094, .0195882}, - {-.0095047, .2126152, -.1666253, .1080039, -.0452860}, - {-.0019622, .0135810, .8705878, -1.0823431, .2847161}, - {.0002231, -.0010285, .0148526, .8888882, -.2452225}, - {-.0001051, .0003307, -.0031175, .4730256, -.2310488}, - {.0000183, -.0000500, .0003677, .0055654, .6043551}, - {-.0000089, .0000238, -.0001793, -.0010837, .5081607}}, - std::vector{3, 3, 3, 3, 2}, - std::vector{3, 3, 3, 3, 0}), - SlaterTypeAtomicShell( - 2, - std::vector{48.110533, 28.750592, 23.625068, 15.597300, - 11.717172, 8.758467, 5.493821, 3.502864, - 2.194676}, - std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0066542, -.0027646, .0010049}, - {.4850206, -.2571754, .0897676}, - {.4873804, -.2921051, .1076060}, - {.1135528, .1563671, -.0854359}, - {-.0282049, .5803236, -.2073003}, - {.0096674, .4007025, -.2740188}, - {-.0018642, .0234373, .4310208}, - {.0005995, -.0021613, .6235440}, - {-.0001452, .0004025, .1733214}}, - std::vector{5, 5, 5}, std::vector{5, 5, 5}), - SlaterTypeAtomicShell(3, - std::vector{27.357639, 16.730728, - 11.435776, 7.517999, - 6.778528, 4.158712}, - std::vector{4, 4, 4, 5, 4, 4}, - std::vector>{{.0198836}, - {.2303157}, - {.3705979}, - {-.4764123}, - {.9348401}, - {.0189720}}, - std::vector{7}, std::vector{7})}), - SlaterTypeAtom( - 83, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Bi - * - * Etot=-20095.586252534 Ekin=20095.586220804 - */ - SlaterTypeAtomicShell( - 0, - std::vector{106.328367, 82.011128, 68.287892, 38.691586, - 35.822829, 24.123508, 20.086799, 13.611590, - 10.116856, 4.757245, 3.651788, 1.800290, - 1.214185}, - std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0341165, -0.0131842, -0.0045474, 0.0016852, -0.0006315, - 0.0000292}, - {0.9609275, 0.3570209, 0.1676222, -0.0835377, 0.0371747, - -0.0119129}, - {0.0068733, 0.2516096, 0.1335414, -0.0695053, 0.0315991, - -0.0107393}, - {0.0013863, -1.1526401, -0.5976714, 0.3075901, -0.1391048, - 0.0464098}, - {-0.0011885, -0.1029109, -0.4346625, 0.2536983, -0.1111024, - 0.0344120}, - {0.0011064, -0.0127695, 0.4668267, 0.1503135, -0.2091749, - 0.0859595}, - {-0.0007403, 0.0055944, 0.9293840, -1.4522977, 1.0094573, - -0.3674193}, - {0.0003585, -0.0009181, 0.0417890, -0.0015770, 0.6240979, - -0.2670749}, - {-0.0003104, 0.0008509, -0.0208257, 1.4684493, -1.9777161, - 0.7774072}, - {0.0000583, -0.0001609, 0.0018976, 0.0267628, 1.1542176, - -0.4649991}, - {-0.0000389, 0.0000966, -0.0012839, -0.0098271, 0.2728694, - -0.2947517}, - {0.0000087, -0.0000202, 0.0002627, 0.0013465, 0.0017622, - 0.7166164}, - {-0.0000036, 0.0000084, -0.0001055, -0.0005222, -0.0000350, - 0.4890306}}, - std::vector{1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{77.331767, 43.879146, 39.038245, 23.017341, - 23.016667, 13.120480, 13.118232, 9.144629, - 4.600151, 3.378836, 1.434936, 0.962057}, - std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-0.0064626, -0.0019930, 0.0006432, -0.0001589, 0.0001014}, - {-0.7587573, -0.3891162, 0.1961518, -0.0837354, 0.0227372}, - {-0.2533289, -0.2484193, 0.1322456, -0.0547555, 0.0159566}, - {-0.0279196, 0.8190471, -0.4991285, 0.2292839, -0.0634256}, - {0.0186526, 0.2541202, -0.3359387, 0.2003211, -0.0485307}, - {0.0070199, -0.0927949, 0.5089767, -0.0086403, 0.0238021}, - {-0.0098684, 0.2246144, -0.2343160, 0.1417611, -0.0623101}, - {-0.0019658, 0.0132236, 0.9052883, -1.1359968, 0.3290626}, - {0.0002409, -0.0010616, 0.0161545, 0.9326104, -0.2744868}, - {-0.0001225, 0.0003731, -0.0040087, 0.4395444, -0.2762268}, - {0.0000222, -0.0000563, 0.0004757, 0.0050712, 0.6733935}, - {-0.0000106, 0.0000261, -0.0002207, -0.0011365, 0.4608023}}, - std::vector{3, 3, 3, 3, 3}, - std::vector{3, 3, 3, 3, 0}), - SlaterTypeAtomicShell( - 2, - std::vector{49.029127, 29.255646, 24.066237, 15.927546, - 12.051763, 9.043747, 5.731630, 3.700914, - 2.334962}, - std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {0.0061976, -0.0025577, 0.0009800}, - {0.4807398, -0.2564407, 0.0929027}, - {0.4887512, -0.2947678, 0.1130701}, - {0.1183975, 0.1409257, -0.0842736}, - {-0.0303032, 0.5729942, -0.2072524}, - {0.0103129, 0.4192902, -0.3041246}, - {-0.0020116, 0.0259087, 0.4251471}, - {0.0006383, -0.0024127, 0.6482395}, - {-0.0001485, 0.0004005, 0.1595972}}, - std::vector{5, 5, 5}, std::vector{5, 5, 5}), - SlaterTypeAtomicShell(3, - std::vector{27.764767, 16.963291, - 11.441274, 7.601823, - 6.885683, 4.337840}, - std::vector{4, 4, 4, 5, 4, 4}, - std::vector>{{0.0199837}, - {0.2393246}, - {0.3989225}, - {-0.4013883}, - {0.8246315}, - {0.0164899}}, - std::vector{7}, std::vector{7})}), - SlaterTypeAtom( - 84, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Po - * - * Etot=-20676.500744145 Ekin=20676.500625502 - */ - SlaterTypeAtomicShell( - 0, - std::vector{107.662632, 83.017194, 69.115164, 39.156661, - 36.235025, 24.316654, 20.292194, 13.862770, - 10.340302, 4.835940, 3.714369, 1.941823, - 1.311138}, - std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3}, - std::vector>{ - {.0335408, -.0132086, -.0045048, .0017741, -.0007062, - .0000656}, - {.9615019, .3571771, .1678249, -.0840791, .0379697, - -.0127827}, - {.0068756, .2522884, .1342005, -.0698208, .0321115, - -.0114235}, - {.0013521, -1.1551544, -.6000423, .3092412, -.1416106, - .0495083}, - {-.0011684, -.1011324, -.4375175, .2587271, -.1155746, - .0377170}, - {.0011211, -.0123808, .5051071, .1361868, -.2107195, - .0919189}, - {-.0007610, .0055687, .8955109, -1.4646827, 1.0493009, - -.4029773}, - {.0003794, -.0009340, .0413751, -.0309827, .6851864, - -.3088320}, - {-.0003299, .0008642, -.0208043, 1.5144703, -2.0872272, - .8665087}, - {.0000625, -.0001658, .0018627, .0284194, 1.2363985, - -.5170948}, - {-.0000436, .0001040, -.0013213, -.0112159, .2042944, - -.3256025}, - {.0000106, -.0000235, .0002993, .0016712, .0024488, - .7528444}, - {-.0000041, .0000091, -.0001107, -.0006029, -.0000500, - .4946105}}, - std::vector{1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{78.287503, 44.424063, 39.555229, 23.458904, - 23.448994, 13.364416, 13.363421, 9.337108, - 4.710557, 3.530875, 1.603240, 1.031749}, - std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-.0063816, -.0019674, .0006349, -.0001587, .0000931}, - {-.7592460, -.3899429, .1973572, -.0857188, .0249714}, - {-.2525362, -.2484097, .1326497, -.0558509, .0171766}, - {-.0281619, .8002590, -.4857414, .2268617, -.0671607}, - {.0186763, .2686797, -.3423486, .2065815, -.0558279}, - {.0071009, -.0967825, .5267164, -.0121839, .0196048}, - {-.0098751, .2327227, -.2686136, .1704978, -.0721005}, - {-.0020497, .0141570, .9121452, -1.1851851, .3755436}, - {.0002733, -.0012369, .0173308, .9634369, -.2966141}, - {-.0001476, .0004802, -.0048511, .4232643, -.3238386}, - {.0000249, -.0000658, .0005101, .0061022, .6651437}, - {-.0000103, .0000267, -.0002152, -.0005230, .5033076}}, - std::vector{3, 3, 3, 3, 3}, - std::vector{3, 3, 3, 3, 1}), - SlaterTypeAtomicShell( - 2, - std::vector{49.998233, 29.763139, 24.506491, 16.257625, - 12.359076, 9.303793, 5.946018, 3.885400, - 2.463053}, - std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0057382, -.0023535, .0009415}, - {.4765483, -.2556703, .0957653}, - {.4902017, -.2975487, .1182219}, - {.1227910, .1274900, -.0825814}, - {-.0320613, .5706160, -.2104055}, - {.0109043, .4318088, -.3292536}, - {-.0021636, .0276584, .4234817}, - {.0006820, -.0026435, .6691334}, - {-.0001524, .0003925, .1458308}}, - std::vector{5, 5, 5}, std::vector{5, 5, 5}), - SlaterTypeAtomicShell(3, - std::vector{28.178564, 17.204040, - 11.459603, 7.676215, - 6.997082, 4.545544}, - std::vector{4, 4, 4, 5, 4, 4}, - std::vector>{{.0200415}, - {.2474073}, - {.4301177}, - {-.3205019}, - {.7061270}, - {.0151366}}, - std::vector{7}, std::vector{7})}), - SlaterTypeAtom( - 85, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for At - * - * Etot=-21266.881543541 Ekin=21266.881493653 - */ - SlaterTypeAtomicShell( - 0, - std::vector{108.903934, 84.018911, 69.951611, 39.611892, - 36.654114, 24.547370, 20.496500, 14.102471, - 10.565212, 4.939179, 3.843808, 2.082126, - 1.407323}, - std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3}, - std::vector>{ - {.0332539, -.0132611, -.0045107, .0018432, -.0007539, - .0000881}, - {.9617942, .3573754, .1680981, -.0845897, .0387139, - -.0135492}, - {.0068748, .2527617, .1346376, -.0701147, .0326496, - -.0120534}, - {.0013090, -1.1579306, -.6022614, .3110138, -.1442413, - .0523611}, - {-.0011376, -.0987201, -.4403680, .2630913, -.1193767, - .0405555}, - {.0011100, -.0121631, .5393304, .1215167, -.2128304, - .0976171}, - {-.0007588, .0055686, .8659456, -1.4765875, 1.0930937, - -.4386258}, - {.0003992, -.0009848, .0407013, -.0602258, .7598802, - -.3560886}, - {-.0003512, .0009134, -.0207425, 1.5606882, -2.2158759, - .9606495}, - {.0000696, -.0001828, .0018652, .0308147, 1.2910016, - -.5438141}, - {-.0000505, .0001198, -.0013795, -.0130400, .1649685, - -.3757999}, - {.0000123, -.0000267, .0003135, .0018798, .0046114, - .7766703}, - {-.0000045, .0000098, -.0001078, -.0006396, -.0003687, - .5104669}}, - std::vector{1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{79.295777, 45.026511, 40.133432, 23.914315, - 23.911162, 13.577284, 13.501981, 9.503258, - 4.822702, 3.674635, 1.751098, 1.110812}, - std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-.0062490, -.0019388, .0006246, -.0001591, .0000880}, - {-.7574734, -.3895107, .1979189, -.0873686, .0270169}, - {-.2538335, -.2485208, .1329574, -.0569077, .0183706}, - {-.0292880, .7771505, -.4691949, .2219954, -.0696780}, - {.0192391, .2861947, -.3498446, .2120916, -.0624260}, - {.0075516, -.1079335, .5641122, -.0329344, .0226124}, - {-.0102374, .2472330, -.3049989, .2050841, -.0857368}, - {-.0021982, .0157603, .9018454, -1.2239384, .4179668}, - {.0003212, -.0015395, .0177679, 1.0044047, -.3191468}, - {-.0001814, .0006590, -.0053807, .3997921, -.3710492}, - {.0000296, -.0000877, .0005156, .0074286, .6788741}, - {-.0000111, .0000329, -.0002131, -.0000056, .5205260}}, - std::vector{3, 3, 3, 3, 3}, - std::vector{3, 3, 3, 3, 2}), - SlaterTypeAtomicShell( - 2, - std::vector{50.967339, 30.252536, 24.929837, 16.556179, - 12.631391, 9.553285, 6.184273, 4.084597, - 2.594201}, - std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0053403, -.0021762, .0009046}, - {.4733143, -.2553726, .0985443}, - {.4914435, -.3002285, .1230827}, - {.1264566, .1187754, -.0826159}, - {-.0341821, .5691878, -.2121996}, - {.0117780, .4388858, -.3541969}, - {-.0023889, .0296509, .4155763}, - {.0007335, -.0027925, .6923676}, - {-.0001555, .0003621, .1384108}}, - std::vector{5, 5, 5}, std::vector{5, 5, 5}), - SlaterTypeAtomicShell(3, - std::vector{28.618551, 17.482248, - 11.555443, 7.769969, - 7.135223, 4.780973}, - std::vector{4, 4, 4, 5, 4, 4}, - std::vector>{{.0199313}, - {.2520908}, - {.4552758}, - {-.2580323}, - {.6140219}, - {.0147295}}, - std::vector{7}, std::vector{7})}), - SlaterTypeAtom( - 86, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Rn - * - * Etot=-21866.772070663 Ekin=21866.772036482 - */ - SlaterTypeAtomicShell( - 0, - std::vector{110.161562, 85.019704, 70.796388, 40.050427, - 37.065897, 24.761481, 20.686346, 14.330607, - 10.794813, 5.057300, 4.066550, 2.209589, - 1.500547}, - std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3}, - std::vector>{ - {.0329517, -.0132734, -.0044568, .0019112, -.0007871, - .0000927}, - {.9621167, .3575218, .1682829, -.0850950, .0394232, - -.0142277}, - {.0068459, .2530795, .1350895, -.0703500, .0331817, - -.0126558}, - {.0012889, -1.1614697, -.6050995, .3129572, -.1469808, - .0550904}, - {-.0011281, -.0951595, -.4424084, .2675298, -.1230271, - .0430876}, - {.0011231, -.0122719, .5781020, .1024904, -.2149576, - .1033738}, - {-.0007716, .0057686, .8318804, -1.4863022, 1.1426708, - -.4758569}, - {.0004377, -.0011489, .0404208, -.0909855, .8500038, - -.4082278}, - {-.0003925, .0010701, -.0212498, 1.6097908, -2.3660702, - 1.0595089}, - {.0000864, -.0002351, .0020892, .0352439, 1.3240326, - -.5302389}, - {-.0000650, .0001625, -.0016019, -.0163650, .1479778, - -.4523669}, - {.0000137, -.0000312, .0003177, .0019142, .0078868, - .7912280}, - {-.0000048, .0000112, -.0001052, -.0006415, -.0008856, - .5253702}}, - std::vector{1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{80.413094, 45.595893, 40.661311, 24.299025, - 24.298213, 13.697119, 13.696884, 9.640567, - 4.991556, 3.885248, 1.877545, 1.190797}, - std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-.0060839, -.0018905, .0006080, -.0001628, .0000892}, - {-.7571905, -.3898567, .1988549, -.0891800, .0287190}, - {-.2541249, -.2490845, .1336683, -.0582923, .0195278}, - {-.0293931, .7684302, -.4647665, .2226259, -.0727009}, - {.0190970, .2948713, -.3566654, .2168487, -.0669716}, - {.0074416, -.1090586, .5929499, -.0484333, .0284913}, - {-.0097954, .2464512, -.2976463, .2237719, -.0953641}, - {-.0024121, .0185618, .8663973, -1.2638682, .4509851}, - {.0003923, -.0020462, .0182063, .9945500, -.3030347}, - {-.0002254, .0009345, -.0057488, .4358856, -.4464629}, - {.0000328, -.0001130, .0004838, .0080774, .6989789}, - {-.0000118, .0000390, -.0001703, -.0010911, .5241515}}, - std::vector{3, 3, 3, 3, 3}, - std::vector{3, 3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{52.058235, 30.769357, 25.372633, 16.878426, - 12.915741, 9.793952, 6.388020, 4.266585, - 2.711132}, - std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0048754, -.0019690, .0008485}, - {.4690494, -.2544344, .1008496}, - {.4931618, -.3030732, .1277505}, - {.1307111, .1072420, -.0804229}, - {-.0360688, .5705827, -.2166253}, - {.0125107, .4463191, -.3757659}, - {-.0025997, .0308617, .4139341}, - {.0007947, -.0029764, .7097149}, - {-.0001606, .0003347, .1298232}}, - std::vector{5, 5, 5}, std::vector{5, 5, 5}), - SlaterTypeAtomicShell(3, - std::vector{29.091519, 17.792862, - 11.693545, 7.686730, - 7.106004, 4.841159}, - std::vector{4, 4, 4, 5, 4, 4}, - std::vector>{{.0196357}, - {.2541992}, - {.4806186}, - {-.2542278}, - {.5847619}, - {.0099519}}, - std::vector{7}, std::vector{7})}), - SlaterTypeAtom( - 87, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Fr - * - * Etot=-22475.85853026 Ekin=22475.858541552 - */ - SlaterTypeAtomicShell( - 0, - std::vector{101.978322, 84.676698, 70.148749, 40.722793, - 36.564250, 25.685340, 20.647336, 10.669335, - 10.668939, 5.409521, 4.319102, 2.279605, - 1.670162, .557011, .310522}, - std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.1049016, .0301072, -.0091116, .0038646, -.0031233, - .0009162, -.0004537}, - {.8960690, -.3859513, .1778917, -.0897664, .0439659, - -.0167027, .0042257}, - {-.0011166, -.2523583, .1405389, -.0739110, .0331312, - -.0132695, .0027988}, - {.0031237, 1.1731369, -.6238729, .3247476, -.1497966, - .0589841, -.0132290}, - {-.0025475, .1015472, -.4918961, .2982275, -.1554445, - .0592265, -.0153442}, - {.0023280, .0013850, .6697092, -.0604433, .0103387, - .0050434, .0031248}, - {-.0015781, -.0001159, .7955779, -1.3545903, .7399800, - -.3049377, .0663145}, - {-.0005334, .0002397, -.0173030, -.1223855, -.4603996, - .2393457, -.0681332}, - {.0006894, -.0004536, .0342886, 1.6310878, -1.0370255, - .4368223, -.0969861}, - {.0002513, -.0000293, .0029153, .0343317, 1.2657293, - -.4947820, .1370248}, - {-.0001689, .0000265, -.0018688, -.0135478, .3119492, - -.6073945, .1392960}, - {.0000394, -.0000072, .0003784, .0016029, .0030520, - .8565166, -.2072293}, - {-.0000185, .0000030, -.0001646, -.0007249, .0004655, - .4813671, -.2153866}, - {.0000021, -.0000003, .0000174, .0000652, -.0000381, - .0004398, 1.0492184}, - {-.0000010, .0000002, -.0000082, -.0000299, .0000147, - .0001943, .0151924}}, - std::vector{1, 1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1, 0}), - SlaterTypeAtomicShell( - 1, - std::vector{81.894857, 46.267422, 41.274041, 24.715008, - 24.713525, 13.785538, 13.784914, 9.739078, - 5.219959, 4.136671, 1.942765, 1.331098}, - std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-.0057213, -.0017966, .0005709, -.0001598, .0000940}, - {-.7533186, -.3881639, .1987343, -.0904082, .0316642}, - {-.2581576, -.2504987, .1346064, -.0597586, .0217406}, - {-.0301821, .7528279, -.4556210, .2202705, -.0781616}, - {.0192319, .3093042, -.3667702, .2220801, -.0747993}, - {.0075680, -.1174084, .6437556, -.0834275, .0464653}, - {-.0095320, .2515588, -.2877773, .2439392, -.1117125}, - {-.0026709, .0225049, .8074363, -1.2920876, .5001783}, - {.0004928, -.0028907, .0178430, .9294218, -.2648081}, - {-.0002795, .0013540, -.0054594, .5346263, -.5780156}, - {.0000382, -.0001541, .0003824, .0098489, .8186689}, - {-.0000159, .0000618, -.0001565, -.0021487, .4222476}}, - std::vector{3, 3, 3, 3, 3}, - std::vector{3, 3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{53.149130, 31.255929, 25.782513, 17.066339, - 13.175203, 10.104259, 6.779322, 4.560110, - 2.969156}, - std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0044859, -.0017858, .0008045}, - {.4662720, -.2543195, .1033411}, - {.4952756, -.3058970, .1325415}, - {.1361156, .1060475, -.0863388}, - {-.0430281, .5548491, -.2003948}, - {.0155601, .4560006, -.4147784}, - {-.0033399, .0375433, .3682830}, - {.0009553, -.0031326, .7454395}, - {-.0001897, .0003250, .1509181}}, - std::vector{5, 5, 5}, std::vector{5, 5, 5}), - SlaterTypeAtomicShell(3, - std::vector{29.655976, 18.197881, - 12.033467, 7.920612, - 7.290968, 4.727672}, - std::vector{4, 4, 4, 5, 4, 4}, - std::vector>{{.0188665}, - {.2488374}, - {.4753176}, - {-.2872011}, - {.6289353}, - {.0054266}}, - std::vector{7}, std::vector{7})}), - SlaterTypeAtom( - 88, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Ra - * - * Etot=-23094.303492621 Ekin=23094.303625461 - */ - SlaterTypeAtomicShell( - 0, - std::vector{102.772371, 85.593215, 70.820905, 41.242337, - 36.905364, 25.990833, 20.824259, 10.834095, - 10.835315, 5.559242, 4.498561, 2.306842, - 1.710801, .761325, .569949}, - std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.1096751, .0318380, -.0096438, .0042678, -.0033412, - .0010642, -.0004524}, - {.8915113, -.3886018, .1790025, -.0907842, .0449412, - -.0179371, .0052870}, - {-.0014083, -.2535717, .1418275, -.0746319, .0338972, - -.0142064, .0038403}, - {.0031514, 1.1748681, -.6264931, .3267457, -.1525735, - .0629507, -.0175042}, - {-.0025815, .1029751, -.5007628, .3066762, -.1615524, - .0647567, -.0193205}, - {.0023840, -.0004920, .7018671, -.0888788, .0244735, - -.0005621, .0027685}, - {-.0016251, .0007897, .7742060, -1.3498968, .7480979, - -.3237033, .0889003}, - {-.0005837, .0004658, -.0157038, -.1378765, -.4802696, - .2645110, -.0853782}, - {.0007414, -.0007541, .0313323, 1.6577775, -1.0696024, - .4730707, -.1314972}, - {.0003038, -.0001365, .0027072, .0368847, 1.2903628, - -.4934123, .1499719}, - {-.0002080, .0000991, -.0017672, -.0150884, .3183558, - -.7063196, .2227461}, - {.0000525, -.0000258, .0003806, .0017703, .0044793, - 1.1129129, -.3486209}, - {-.0000306, .0000145, -.0002055, -.0009736, -.0003307, - .2612706, -.2434046}, - {.0000086, -.0000040, .0000540, .0002231, .0000198, - -.0038689, .7068613}, - {-.0000048, .0000022, -.0000298, -.0001209, -.0000031, - .0018555, .4324472}}, - std::vector{1, 1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{83.018450, 46.836527, 41.801671, 25.187270, - 25.102935, 13.925446, 13.918592, 9.852338, - 5.415789, 4.328539, 1.999556, 1.359217}, - std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-.0055746, -.0017521, .0005561, -.0001638, .0001031}, - {-.7530880, -.3885261, .1996493, -.0920646, .0343839}, - {-.2583868, -.2509679, .1352715, -.0610444, .0237117}, - {-.0298978, .7354511, -.4453769, .2176547, -.0823287}, - {.0186963, .3267092, -.3782728, .2290386, -.0821659}, - {.0075895, -.1236610, .6849932, -.1118114, .0642914}, - {-.0093014, .2561285, -.2855077, .2624712, -.1278195}, - {-.0028118, .0253284, .7646152, -1.3244952, .5449588}, - {.0005555, -.0035764, .0170906, .9096788, -.2361147}, - {-.0003073, .0016664, -.0050457, .5881836, -.7002996}, - {.0000366, -.0001652, .0002686, .0095365, 1.0306082}, - {-.0000151, .0000656, -.0001065, -.0023955, .2416654}}, - std::vector{3, 3, 3, 3, 3}, - std::vector{3, 3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{54.653258, 31.812073, 26.239889, 17.292475, - 13.510169, 10.453460, 7.146561, 4.838823, - 3.220235}, - std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0038909, -.0015145, .0007160}, - {.4608977, -.2526540, .1050504}, - {.4986425, -.3092364, .1373652}, - {.1446404, .0969944, -.0887128}, - {-.0516686, .5329369, -.1803875}, - {.0189476, .4773240, -.4538996}, - {-.0041161, .0456041, .3245785}, - {.0011286, -.0034510, .7742441}, - {-.0002231, .0003466, .1715341}}, - std::vector{5, 5, 5}, std::vector{5, 5, 5}), - SlaterTypeAtomicShell(3, - std::vector{30.150869, 18.531819, - 12.237536, 8.036556, - 7.428155, 4.881720}, - std::vector{4, 4, 4, 5, 4, 4}, - std::vector>{{.0184731}, - {.2488904}, - {.4875180}, - {-.2696101}, - {.5984041}, - {.0045264}}, - std::vector{7}, std::vector{7})}), - SlaterTypeAtom( - 89, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Ac - * - * Etot=-23722.191878737 Ekin=23722.191934245 - */ - SlaterTypeAtomicShell( - 0, - std::vector{103.566421, 86.497397, 71.640446, 41.677547, - 37.312088, 26.240073, 21.005341, 11.023570, - 11.019466, 5.668415, 4.601852, 2.470213, - 1.849037, .836903, .612646}, - std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.1148917, .0323053, -.0095859, .0044302, -.0034850, - .0011511, -.0004716}, - {.8865817, -.3896553, .1793650, -.0914927, .0458017, - -.0188380, .0056996}, - {-.0018084, -.2530307, .1419169, -.0746269, .0342622, - -.0147892, .0041715}, - {.0032439, 1.1779345, -.6291373, .3285305, -.1550819, - .0659132, -.0190195}, - {-.0026644, .0992529, -.5028569, .3118424, -.1661853, - .0687341, -.0209898}, - {.0024891, .0000240, .7302286, -.1115425, .0363420, - -.0052828, .0037936}, - {-.0017243, .0004731, .7510667, -1.3488819, .7567324, - -.3381737, .0966879}, - {-.0006456, .0003871, -.0143963, -.1443211, -.5036288, - .2871040, -.0946630}, - {.0008148, -.0006495, .0290129, 1.6772363, -1.0921824, - .4984315, -.1439868}, - {.0003573, -.0001016, .0024219, .0384172, 1.3679974, - -.5123500, .1543836}, - {-.0002544, .0000785, -.0016462, -.0164785, .2659390, - -.7947457, .2713632}, - {.0000691, -.0000225, .0003814, .0020801, .0049276, - 1.1273943, -.3765702}, - {-.0000388, .0000120, -.0001952, -.0010821, -.0002693, - .3097277, -.2656102}, - {.0000094, -.0000029, .0000437, .0002065, .0000138, - -.0019019, .6435321}, - {-.0000049, .0000015, -.0000225, -.0001037, .0000010, - .0009616, .5053889}}, - std::vector{1, 1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{83.950462, 47.379407, 42.317464, 25.516598, - 25.513192, 14.143135, 14.143061, 10.014047, - 5.578447, 4.528351, 2.122176, 1.425686}, - std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-.0055220, -.0017329, .0005520, -.0001655, .0001130}, - {-.7536588, -.3893565, .2007955, -.0938109, .0363717}, - {-.2575405, -.2508140, .1356290, -.0620236, .0251220}, - {-.0304560, .7317337, -.4419165, .2184743, -.0857424}, - {.0191390, .3265106, -.3769287, .2309898, -.0852562}, - {.0077302, -.1280490, .7119587, -.1251186, .0783937}, - {-.0093363, .2625049, -.3065927, .2879628, -.1451990}, - {-.0029682, .0272547, .7528573, -1.3685537, .5779824}, - {.0006455, -.0042495, .0176378, .8894145, -.1722212}, - {-.0003654, .0020572, -.0054979, .6333244, -.8379022}, - {.0000387, -.0001796, .0002368, .0098144, 1.0861069}, - {-.0000150, .0000674, -.0000925, -.0022878, .2223175}}, - std::vector{3, 3, 3, 3, 3}, - std::vector{3, 3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{55.806211, 32.318943, 26.673684, 17.487764, - 13.909369, 10.825716, 7.265443, 5.033503, - 3.419505, 1.865952, 1.076193}, - std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0035600, -.0013609, .0006601, -.0000872}, - {.4573200, -.2519913, .1071095, -.0304496}, - {.5003718, -.3116220, .1414353, -.0378562}, - {.1551280, .0870658, -.0895327, .0119581}, - {-.0630094, .4984930, -.1605303, .0804654}, - {.0223355, .5155794, -.4797120, .1018100}, - {-.0050780, .0527689, .3079551, -.0481489}, - {.0018910, -.0068970, .7812009, -.3603243}, - {-.0005589, .0014045, .1727998, .0330914}, - {.0001183, -.0003024, .0007864, .6591098}, - {-.0000338, .0000780, .0002087, .4462350}}, - std::vector{5, 5, 5, 1}, std::vector{5, 5, 5, 0}), - SlaterTypeAtomicShell(3, - std::vector{30.646406, 18.859879, - 12.433128, 8.224069, - 7.677769, 5.545284}, - std::vector{4, 4, 4, 5, 4, 4}, - std::vector>{{.0180943}, - {.2493732}, - {.4997068}, - {-.2180428}, - {.5299271}, - {.0090766}}, - std::vector{7}, std::vector{7})}), - SlaterTypeAtom( - 90, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Th - * - * Etot=-24359.622254112 Ekin=24359.622040097 - */ - SlaterTypeAtomicShell( - 0, - std::vector{104.360470, 87.407443, 72.395723, 42.152982, - 37.702725, 26.525386, 21.190267, 11.203617, - 11.206623, 5.799329, 4.767688, 2.619963, - 1.957576, .895730, .642855}, - std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.1200990, .0333656, -.0098424, .0047034, -.0036651, - .0012334, -.0004931}, - {.8815923, -.3914290, .1801121, -.0923276, .0466871, - -.0196466, .0060044}, - {-.0021026, -.2532484, .1424387, -.0749325, .0347804, - -.0153911, .0044220}, - {.0032826, 1.1801209, -.6313994, .3302920, -.1575690, - .0686177, -.0201109}, - {-.0027010, .0980253, -.5075807, .3178437, -.1711134, - .0724514, -.0223145}, - {.0025422, -.0004182, .7558642, -.1333352, .0477342, - -.0096437, .0049014}, - {-.0017801, .0006590, .7324852, -1.3489750, .7660402, - -.3519518, .1024187}, - {-.0006966, .0004392, -.0128007, -.1490560, -.5294024, - .3081223, -.1023554}, - {.0008697, -.0007177, .0262677, 1.6945428, -1.1153291, - .5224699, -.1534364}, - {.0004235, -.0001371, .0020856, .0410371, 1.4135093, - -.4789534, .1380332}, - {-.0003101, .0001062, -.0014616, -.0184517, .2480229, - -.9213468, .3304689}, - {.0000798, -.0000284, .0003166, .0021163, .0062890, - 1.1468723, -.4054897}, - {-.0000428, .0000145, -.0001503, -.0010401, -.0005232, - .3443889, -.2701008}, - {.0000095, -.0000032, .0000305, .0001760, .0000586, - -.0014594, .6070797}, - {-.0000047, .0000016, -.0000148, -.0000830, -.0000191, - .0007830, .5455172}}, - std::vector{1, 1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{85.220586, 47.923019, 42.810133, 25.930725, - 25.894042, 14.310752, 14.333548, 10.146515, - 5.791359, 4.757648, 2.238531, 1.497187}, - std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-.0053421, -.0016649, .0005270, -.0001661, .0001191}, - {-.7545122, -.3902926, .2019788, -.0955038, .0381249}, - {-.2569314, -.2512736, .1363338, -.0632900, .0264673}, - {-.0298021, .7224653, -.4364264, .2179909, -.0879567}, - {.0184939, .3352140, -.3831958, .2354721, -.0888839}, - {.0075874, -.1321109, .7435981, -.1474655, .0980544}, - {-.0089373, .2655522, -.3077817, .3066336, -.1582463}, - {-.0030917, .0303413, .7214663, -1.4038035, .5986024}, - {.0007417, -.0052866, .0181174, .8197282, -.0648631}, - {-.0004193, .0025897, -.0057524, .7336526, -1.0066944}, - {.0000391, -.0001975, .0001987, .0104700, 1.1210335}, - {-.0000146, .0000719, -.0000825, -.0023044, .2164715}}, - std::vector{3, 3, 3, 3, 3}, - std::vector{3, 3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{56.959163, 32.929578, 27.232169, 18.308145, - 14.322241, 10.902954, 6.981844, 4.936825, - 3.242964, 1.958372, 1.173942}, - std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0031826, -.0012188, .0006064, -.0001103}, - {.4492931, -.2486148, .1078376, -.0331678}, - {.4986926, -.3126712, .1446990, -.0427688}, - {.1529973, .0409978, -.0577246, .0095852}, - {-.0440481, .5472579, -.2208294, .0893049}, - {.0144247, .5212498, -.4623053, .1262592}, - {-.0034667, .0395267, .4241750, -.1102053}, - {.0015782, -.0078739, .7434343, -.3812704}, - {-.0005068, .0017235, .0967889, .0924581}, - {.0001523, -.0004956, -.0023281, .6905171}, - {-.0000396, .0001181, .0006631, .3858830}}, - std::vector{5, 5, 5, 2}, std::vector{5, 5, 5, 0}), - SlaterTypeAtomicShell(3, - std::vector{31.067912, 19.143075, - 12.571937, 8.226585, - 7.787099, 6.101665}, - std::vector{4, 4, 4, 5, 4, 4}, - std::vector>{{.0180325}, - {.2523892}, - {.5188325}, - {-.1870913}, - {.4687865}, - {.0162251}}, - std::vector{7}, std::vector{7})}), - SlaterTypeAtom( - 91, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Pa - * - * Etot=-25007.109683472 Ekin=25007.109737912 - */ - SlaterTypeAtomicShell( - 0, - std::vector{105.154520, 88.309408, 73.179755, 42.592913, - 38.076008, 26.773490, 21.322733, 11.450486, - 11.452736, 6.017261, 4.935803, 2.561338, - 1.895353, .856942, .621841}, - std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.1256606, .0341863, -.0098148, .0049203, -.0039166, - .0013294, -.0005253}, - {.8762828, -.3929341, .1805054, -.0930729, .0474400, - -.0195784, .0057118}, - {-.0024453, -.2529999, .1429047, -.0750685, .0348917, - -.0150876, .0040729}, - {.0033408, 1.1836090, -.6347507, .3322846, -.1590664, - .0677603, -.0187601}, - {-.0027538, .0944246, -.5110795, .3244885, -.1764763, - .0734501, -.0215980}, - {.0026076, -.0001147, .7921960, -.1678046, .0697701, - -.0196615, .0080482}, - {-.0018538, .0004194, .7040066, -1.3410496, .7603860, - -.3410921, .0931346}, - {-.0007395, .0003408, -.0100891, -.1259436, -.5777359, - .3305801, -.1048969}, - {.0009385, -.0006043, .0220511, 1.6904088, -1.1024108, - .5037307, -.1390012}, - {.0004092, -.0000678, .0010291, .0375163, 1.3130828, - -.4690024, .1375514}, - {-.0002786, .0000519, -.0007053, -.0146173, .3705680, - -.8526638, .2741537}, - {.0000622, -.0000125, .0001281, .0012028, .0056215, - 1.1336456, -.3643954}, - {-.0000350, .0000064, -.0000581, -.0006289, -.0005017, - .2850500, -.2421426}, - {.0000089, -.0000016, .0000128, .0001158, .0000493, - -.0027314, .6272943}, - {-.0000046, .0000008, -.0000064, -.0000569, -.0000165, - .0012535, .5138243}}, - std::vector{1, 1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{86.263329, 48.638467, 43.514489, 26.497383, - 26.436470, 14.678283, 14.575967, 10.410317, - 5.938724, 4.794282, 2.231963, 1.512972}, - std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-.0051917, -.0016486, .0005302, -.0001552, .0001053}, - {-.7487456, -.3876137, .2012140, -.0956927, .0371577}, - {-.2615860, -.2510255, .1363246, -.0632814, .0255950}, - {-.0325777, .6832306, -.4066721, .2041402, -.0801994}, - {.0201456, .3603350, -.3894187, .2414667, -.0900730}, - {.0085048, -.1465943, .7641091, -.1407530, .0800143}, - {-.0101368, .2908115, -.4015112, .3687073, -.1809388}, - {-.0032442, .0303849, .7711521, -1.4760476, .6372965}, - {.0007086, -.0048395, .0180593, .8613806, -.1791618}, - {-.0003815, .0022274, -.0049677, .7035924, -.8508784}, - {.0000397, -.0001929, .0002054, .0105120, 1.0531476}, - {-.0000157, .0000739, -.0000829, -.0024280, .2499894}}, - std::vector{3, 3, 3, 3, 3}, - std::vector{3, 3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{58.112116, 33.309553, 27.538253, 18.230484, - 14.427148, 11.238129, 7.505177, 5.250125, - 3.548260, 1.994271, 1.159970}, - std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0030067, -.0011295, .0005736, -.0000836}, - {.4513832, -.2510022, .1095359, -.0327833}, - {.5010479, -.3159392, .1473926, -.0419761}, - {.1583126, .0639931, -.0786231, .0115698}, - {-.0598390, .5186800, -.1771675, .0850987}, - {.0213613, .5189943, -.5061559, .1222370}, - {-.0049186, .0498426, .3506529, -.0697808}, - {.0018888, -.0071428, .7776464, -.3881995}, - {-.0005614, .0015206, .1516008, .0610383}, - {.0001250, -.0003411, .0000430, .6759252}, - {-.0000352, .0000775, -.0001011, .4204505}}, - std::vector{5, 5, 5, 1}, std::vector{5, 5, 5, 0}), - SlaterTypeAtomicShell( - 3, - std::vector{31.632165, 19.500417, 12.787924, 8.093836, - 7.520518, 4.364677, 2.642847, 1.592222}, - std::vector{4, 4, 4, 5, 4, 4, 4, 4}, - std::vector>{{.0174072, -.0050467}, - {.2513461, -.0859573}, - {.5307624, -.1560222}, - {-.2857608, .2457048}, - {.5656323, -.2181933}, - {.0005997, .5327375}, - {.0000249, .4243645}, - {.0000194, .1168648}}, - std::vector{7, 2}, std::vector{7, 0})}), - SlaterTypeAtom( - 92, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for U - * - * Etot=-25664.33807536 Ekin=25664.338196191 - */ - SlaterTypeAtomicShell( - 0, - std::vector{105.948569, 89.207514, 73.824657, 43.135437, - 38.435041, 27.065952, 21.462052, 11.698336, - 11.694677, 6.183263, 5.092883, 2.598643, - 1.915613, 0.863923, 0.624455}, - std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.1314908, 0.0360605, -0.0104367, 0.0054282, -0.0042967, - 0.0014728, -0.0005596}, - {0.8707000, -0.3958082, 0.1817428, -0.0941977, 0.0484274, - -0.0199500, 0.0057314}, - {-0.0027993, -0.2543688, 0.1442157, -0.0757363, 0.0353325, - -0.0152640, 0.0040598}, - {0.0034122, 1.1844169, -0.6366599, 0.3337270, -0.1605925, - 0.0683254, -0.0186350}, - {-0.0028187, 0.0972836, -0.5195679, 0.3331668, -0.1830407, - 0.0761320, -0.0220267}, - {0.0026946, -0.0023122, 0.8245638, -0.1999833, 0.0905686, - -0.0284888, 0.0104142}, - {-0.0019406, 0.0016114, 0.6819648, -1.3362989, 0.7577003, - -0.3396144, 0.0911806}, - {-0.0008001, 0.0007082, -0.0072509, -0.1067436, -0.6211925, - 0.3534489, -0.1100545}, - {0.0010272, -0.0011048, 0.0174997, 1.6897707, -1.0919565, - 0.4974137, -0.1348177}, - {0.0004334, -0.0002467, 0.0000580, 0.0368797, 1.2764231, - -0.4438245, 0.1282830}, - {-0.0002902, 0.0001694, -0.0000975, -0.0137299, 0.4240410, - -0.8753248, 0.2754573}, - {0.0000596, -0.0000351, 0.0000098, 0.0009063, 0.0062788, - 1.1316892, -0.3579043}, - {-0.0000337, 0.0000192, 0.0000061, -0.0004794, -0.0008014, - 0.2752913, -0.2339463}, - {0.0000087, -0.0000049, -0.0000029, 0.0000846, 0.0001061, - -0.0028955, 0.6309013}, - {-0.0000045, 0.0000025, 0.0000016, -0.0000410, -0.0000447, - 0.0013112, 0.5074851}}, - std::vector{1, 1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{87.226042, 49.213004, 44.065058, 26.877372, - 26.873584, 14.962805, 14.943929, 10.636528, - 6.102765, 4.908426, 2.276364, 1.544958}, - std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-0.0051249, -0.0016296, 0.0005308, -0.0001544, 0.0001039}, - {-0.7482162, -0.3878068, 0.2019396, -0.0967574, 0.0374712}, - {-0.2616987, -0.2507736, 0.1366214, -0.0637979, 0.0257179}, - {-0.0334721, 0.6725172, -0.3976681, 0.2011532, -0.0788096}, - {0.0207619, 0.3640839, -0.3881445, 0.2432007, -0.0906799}, - {0.0084427, -0.1444753, 0.7651783, -0.1247374, 0.0696329}, - {-0.0101210, 0.2942467, -0.4382001, 0.3990900, -0.1936617}, - {-0.0033276, 0.0315213, 0.7935277, -1.5366656, 0.6684159}, - {0.0007073, -0.0049035, 0.0191574, 0.8571387, -0.1924570}, - {-0.0003724, 0.0021978, -0.0050914, 0.7235066, -0.8406671}, - {0.0000387, -0.0001905, 0.0002247, 0.0105908, 1.0397185}, - {-0.0000154, 0.0000735, -0.0000905, -0.0024430, 0.2585087}}, - std::vector{3, 3, 3, 3, 3}, - std::vector{3, 3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{59.265068, 33.881203, 28.053792, 18.841775, - 14.814453, 11.425834, 7.475720, 5.271222, - 3.534011, 2.016503, 1.175780}, - std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {0.0027152, -0.0010121, 0.0005306, -0.0000765}, - {0.4452939, -0.2486259, 0.1096356, -0.0328603}, - {0.5000852, -0.3169844, 0.1495831, -0.0427889}, - {0.1598839, 0.0339453, -0.0599203, 0.0076067}, - {-0.0505788, 0.5362811, -0.2012601, 0.0873852}, - {0.0172429, 0.5327484, -0.5089289, 0.1303788}, - {-0.0040324, 0.0445032, 0.4056180, -0.0935432}, - {0.0016720, -0.0073936, 0.7518230, -0.3848184}, - {-0.0005060, 0.0016063, 0.1266983, 0.0913131}, - {0.0001200, -0.0003694, -0.0005318, 0.6762321}, - {-0.0000336, 0.0000865, 0.0000319, 0.4057067}}, - std::vector{5, 5, 5, 1}, std::vector{5, 5, 5, 0}), - SlaterTypeAtomicShell( - 3, - std::vector{32.058387, 19.789922, 12.960840, 8.199212, - 7.637119, 4.494502, 2.762193, 1.697246}, - std::vector{4, 4, 4, 5, 4, 4, 4, 4}, - std::vector>{{0.0173262, -0.0052546}, - {0.2535423, -0.0902488}, - {0.5411790, -0.1678375}, - {-0.2693791, 0.2490057}, - {0.5353342, -0.2087695}, - {0.0007264, 0.5444776}, - {0.0000012, 0.4097294}, - {0.0000267, 0.1029628}}, - std::vector{7, 3}, std::vector{7, 0})}), - SlaterTypeAtom( - 93, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Np - * - * Etot=-26331.454763705 Ekin=26331.454764105 - */ - SlaterTypeAtomicShell( - 0, - std::vector{106.891398, 90.150737, 74.606109, 43.599769, - 38.823091, 27.355986, 21.621181, 11.948682, - 11.945786, 6.351323, 5.241219, 2.630257, - 1.923696, 0.878188, 0.631665}, - std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.1343917, 0.0368104, -0.0105433, 0.0056178, -0.0045077, - 0.0015484, -0.0005747}, - {0.8678982, -0.3970082, 0.1821941, -0.0948431, 0.0491461, - -0.0201991, 0.0057232}, - {-0.0029337, -0.2546249, 0.1447526, -0.0760545, 0.0356050, - -0.0153526, 0.0040282}, - {0.0034179, 1.1868140, -0.6390351, 0.3355096, -0.1622336, - 0.0688821, -0.0185318}, - {-0.0028359, 0.0953727, -0.5239401, 0.3390005, -0.1880471, - 0.0781109, -0.0222755}, - {0.0027276, -0.0024525, 0.8498045, -0.2242182, 0.1070633, - -0.0354662, 0.0122246}, - {-0.0019933, 0.0016558, 0.6643896, -1.3368266, 0.7571182, - -0.3386774, 0.0895205}, - {-0.0008405, 0.0007142, -0.0048067, -0.0823746, -0.6676425, - 0.3774725, -0.1154583}, - {0.0010931, -0.0011328, 0.0134876, 1.6835920, -1.0760378, - 0.4880384, -0.1300636}, - {0.0004426, -0.0002366, -0.0007013, 0.0359330, 1.2369751, - -0.4223888, 0.1204914}, - {-0.0002907, 0.0001595, 0.0003561, -0.0125797, 0.4790863, - -0.8931137, 0.2757327}, - {0.0000555, -0.0000307, -0.0000635, 0.0006273, 0.0066803, - 1.1379661, -0.3556423}, - {-0.0000317, 0.0000168, 0.0000461, -0.0003354, -0.0010071, - 0.2577664, -0.2247304}, - {0.0000086, -0.0000045, -0.0000133, 0.0000551, 0.0001516, - -0.0033857, 0.6115717}, - {-0.0000044, 0.0000023, 0.0000069, -0.0000255, -0.0000661, - 0.0014761, 0.5262049}}, - std::vector{1, 1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{88.714203, 49.950385, 44.755714, 27.391391, - 27.389735, 15.204118, 14.501265, 10.837432, - 6.297562, 5.026719, 2.313627, 1.567881}, - std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-0.0048270, -0.0015541, 0.0005013, -0.0001454, 0.0001005}, - {-0.7422903, -0.3849882, 0.2010913, -0.0969912, 0.0374270}, - {-0.2670696, -0.2512748, 0.1368927, -0.0643617, 0.0258674}, - {-0.0356388, 0.6418773, -0.3751215, 0.1901189, -0.0742010}, - {0.0218842, 0.3810820, -0.3935642, 0.2457944, -0.0912397}, - {0.0108430, -0.2163944, 0.8841048, -0.2175893, 0.1119455}, - {-0.0126169, 0.3756981, -0.5804887, 0.5330546, -0.2553151}, - {-0.0033194, 0.0286987, 0.8061956, -1.5975648, 0.6970016}, - {0.0007071, -0.0046485, 0.0192812, 0.8424604, -0.2006762}, - {-0.0003571, 0.0019768, -0.0046104, 0.7591643, -0.8345362}, - {0.0000371, -0.0001713, 0.0002056, 0.0104748, 1.0321561}, - {-0.0000149, 0.0000666, -0.0000843, -0.0024021, 0.2596025}}, - std::vector{3, 3, 3, 3, 3}, - std::vector{3, 3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{60.460372, 34.353800, 28.467124, 19.209070, - 14.954731, 11.585351, 7.657167, 5.376603, - 3.587342, 2.054373, 1.197641}, - std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {0.0025074, -0.0009314, 0.0004951, -0.0000702}, - {0.4434644, -0.2486235, 0.1107118, -0.0331798}, - {0.4999990, -0.3190699, 0.1520348, -0.0435882}, - {0.1592036, 0.0322588, -0.0578188, 0.0076451}, - {-0.0479455, 0.5559391, -0.2141228, 0.0909319}, - {0.0173030, 0.5151074, -0.5171513, 0.1329712}, - {-0.0040757, 0.0429752, 0.4253201, -0.1006215}, - {0.0016040, -0.0065541, 0.7519919, -0.3868394}, - {-0.0004827, 0.0014416, 0.1204323, 0.1015471}, - {0.0001158, -0.0003336, -0.0005976, 0.6756351}, - {-0.0000325, 0.0000803, 0.0001207, 0.4010019}}, - std::vector{5, 5, 5, 1}, std::vector{5, 5, 5, 0}), - SlaterTypeAtomicShell( - 3, - std::vector{32.467146, 20.059113, 13.102908, 8.251545, - 7.711586, 4.587557, 2.847582, 1.776473}, - std::vector{4, 4, 4, 5, 4, 4, 4, 4}, - std::vector>{{0.0173290, -0.0054495}, - {0.2570496, -0.0942117}, - {0.5549359, -0.1800340}, - {-0.2495822, 0.2512498}, - {0.4970536, -0.1889442}, - {0.0010352, 0.5524970}, - {-0.0000734, 0.3919522}, - {0.0000457, 0.0936136}}, - std::vector{7, 4}, std::vector{7, 0})}), - SlaterTypeAtom( - 94, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Pu - * - * Etot=-27008.719247227 Ekin=27008.719238005 - */ - SlaterTypeAtomicShell( - 0, - std::vector{107.536668, 91.001119, 75.300845, 44.082884, - 39.184732, 27.656392, 21.755071, 12.225155, - 12.224417, 6.549731, 5.344848, 2.619722, - 1.934627, .814951, .595810}, - std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.1436556, .0384552, -.0108789, .0059652, -.0048504, - .0016712, -.0006464}, - {.8589779, -.3997613, .1831559, -.0957899, .0499698, - -.0200630, .0054881}, - {-.0034071, -.2548158, .1454995, -.0764420, .0357783, - -.0150051, .0036628}, - {.0035098, 1.1893240, -.6418875, .3374439, -.1634792, - .0676024, -.0171369}, - {-.0029156, .0943748, -.5300659, .3462940, -.1936684, - .0787458, -.0216858}, - {.0028110, -.0030589, .8780865, -.2544247, .1280517, - -.0444394, .0151179}, - {-.0020805, .0019434, .6462112, -1.3344042, .7497862, - -.3251499, .0796825}, - {-.0008883, .0007847, -.0016041, -.0464556, -.7227331, - .4000135, -.1185972}, - {.0011832, -.0012633, .0081125, 1.6681655, -1.0435061, - .4580358, -.1133358}, - {.0004202, -.0002363, -.0015257, .0339193, 1.1736051, - -.4401745, .1304115}, - {-.0002610, .0001503, .0007922, -.0102222, .5539151, - -.8160559, .2240666}, - {.0000493, -.0000283, -.0001330, .0004367, .0067195, - 1.0496782, -.2878553}, - {-.0000281, .0000155, .0000835, -.0002406, -.0011027, - .3014185, -.2343831}, - {.0000072, -.0000039, -.0000215, .0000318, .0001579, - -.0032962, .7013616}, - {-.0000040, .0000022, .0000122, -.0000159, -.0000788, - .0016022, .4186423}}, - std::vector{1, 1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{90.239526, 50.777857, 45.540763, 27.998986, - 27.995154, 15.561206, 14.518508, 11.137490, - 6.391201, 5.039168, 2.307997, 1.580052}, - std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-.0045190, -.0014786, .0004775, -.0001273, .0000794}, - {-.7333913, -.3805807, .1993453, -.0965141, .0360158}, - {-.2747242, -.2513376, .1368721, -.0643105, .0247544}, - {-.0394074, .5962364, -.3406972, .1726608, -.0651927}, - {.0240194, .4031346, -.3965095, .2481790, -.0908506}, - {.0129158, -.2722243, .9610987, -.2563021, .1102291}, - {-.0152814, .4555404, -.7647791, .6768772, -.3068832}, - {-.0031190, .0199546, .8869277, -1.6919159, .7386558}, - {.0006333, -.0034783, .0200532, .9001289, -.2889960}, - {-.0003160, .0014264, -.0044921, .7029094, -.6988913}, - {.0000366, -.0001393, .0002515, .0103642, .9491279}, - {-.0000152, .0000561, -.0000995, -.0024517, .3129415}}, - std::vector{3, 3, 3, 3, 3}, - std::vector{3, 3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{61.400727, 34.750009, 28.815000, 19.517891, - 14.876307, 11.601501, 8.051959, 5.509317, - 3.624359}, - std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0024160, -.0009037, .0004816}, - {.4446110, -.2502599, .1118385}, - {.4995353, -.3215019, .1538140}, - {.1537642, .0447868, -.0627262}, - {-.0435339, .6093909, -.2385776}, - {.0177018, .4518300, -.5273033}, - {-.0040757, .0390323, .4394790}, - {.0010280, -.0026048, .7687511}, - {-.0001972, .0003716, .1277065}}, - std::vector{5, 5, 5}, std::vector{5, 5, 5}), - SlaterTypeAtomicShell( - 3, - std::vector{32.847883, 20.322362, 13.247147, 8.319856, - 7.796263, 4.624658, 2.844790, 1.765028}, - std::vector{4, 4, 4, 5, 4, 4, 4, 4}, - std::vector>{{.0174196, -.0054853}, - {.2605935, -.0953211}, - {.5671416, -.1850768}, - {-.2306420, .2536835}, - {.4611818, -.1667725}, - {.0013215, .5489358}, - {-.0001339, .3806911}, - {.0000602, .0989754}}, - std::vector{7, 6}, std::vector{7, 0})}), - SlaterTypeAtom( - 95, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Am - * - * Etot=-27695.887018041 Ekin=27695.887174718 - */ - SlaterTypeAtomicShell( - 0, - std::vector{108.514351, 91.949998, 76.105473, 44.549019, - 39.617958, 27.944494, 21.936836, 12.509773, - 12.508435, 6.663735, 5.436424, 2.662610, - 1.961718, .825118, .602749}, - std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.1460397, .0389136, -.0109858, .0061325, -.0050704, - .0017815, -.0006775}, - {.8566752, -.4005491, .1835816, -.0963816, .0506518, - -.0203065, .0055068}, - {-.0035220, -.2549536, .1457190, -.0766169, .0359256, - -.0149782, .0036111}, - {.0035220, 1.1910776, -.6433276, .3387576, -.1647040, - .0678004, -.0170005}, - {-.0029320, .0926845, -.5322748, .3502018, -.1976515, - .0803468, -.0219235}, - {.0028444, -.0028822, .8949320, -.2697073, .1406855, - -.0503220, .0166608}, - {-.0021445, .0018647, .6340188, -1.3406216, .7482576, - -.3218277, .0776063}, - {-.0009165, .0007543, .0003242, -.0062252, -.7762846, - .4284102, -.1252341}, - {.0012523, -.0012500, .0046686, 1.6462872, -1.0053026, - .4361602, -.1058402}, - {.0004133, -.0002088, -.0019533, .0336752, 1.1844968, - -.4599069, .1351714}, - {-.0002568, .0001338, .0010268, -.0099841, .5469034, - -.7938077, .2143545}, - {.0000482, -.0000252, -.0001673, .0003999, .0070352, - 1.0383038, -.2797509}, - {-.0000274, .0000137, .0001018, -.0002179, -.0012743, - .3083097, -.2343521}, - {.0000070, -.0000035, -.0000261, .0000266, .0002011, - -.0034847, .6849676}, - {-.0000040, .0000019, .0000147, -.0000130, -.0001031, - .0017022, .4333643}}, - std::vector{1, 1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{91.104106, 51.359787, 46.111052, 28.473803, - 28.476350, 15.819973, 14.584813, 11.386274, - 6.553568, 5.147036, 2.343903, 1.602802}, - std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-.0045020, -.0014705, .0004760, -.0001280, .0000820}, - {-.7326890, -.3806881, .1999900, -.0973701, .0361360}, - {-.2746159, -.2503600, .1365824, -.0644983, .0247506}, - {-.0406652, .5757745, -.3252391, .1652237, -.0620665}, - {.0247692, .4111776, -.3973227, .2491890, -.0904064}, - {.0141849, -.3105350, 1.0201164, -.2906020, .1244550}, - {-.0168016, .5097992, -.8823064, .7910788, -.3558312}, - {-.0030283, .0126433, .9319989, -1.7800021, .7758419}, - {.0006250, -.0029013, .0214162, .8914003, -.2924829}, - {-.0003067, .0011482, -.0046461, .7233854, -.6929968}, - {.0000356, -.0001126, .0002754, .0103265, .9387166}, - {-.0000149, .0000456, -.0001096, -.0024473, .3181897}}, - std::vector{3, 3, 3, 3, 3}, - std::vector{3, 3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{62.341082, 35.192142, 29.205796, 19.795476, - 15.067734, 11.821831, 8.312521, 5.652153, - 3.713707}, - std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0023061, -.0008545, .0004640}, - {.4438410, -.2508651, .1130190}, - {.4994426, -.3231736, .1560230}, - {.1551124, .0433156, -.0635875}, - {-.0451968, .6163186, -.2359800}, - {.0190414, .4435902, -.5495609}, - {-.0043878, .0414950, .4427289}, - {.0010181, -.0023050, .7787461}, - {-.0001955, .0003646, .1300230}}, - std::vector{5, 5, 5}, std::vector{5, 5, 5}), - SlaterTypeAtomicShell( - 3, - std::vector{33.485222, 20.732321, 13.553845, 8.696144, - 8.184470, 4.844213, 2.996931, 1.866870}, - std::vector{4, 4, 4, 5, 4, 4, 4, 4}, - std::vector>{{.0165266, -.0052732}, - {.2558343, -.0962791}, - {.5650694, -.1867930}, - {-.2009870, .2528636}, - {.4385830, -.1842378}, - {.0017356, .5515984}, - {-.0002246, .3850291}, - {.0000521, .1022711}}, - std::vector{7, 7}, std::vector{7, 0})}), - SlaterTypeAtom( - 96, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Cm - * - * Etot=-28392.770961608 Ekin=28392.770991566 - */ - SlaterTypeAtomicShell( - 0, - std::vector{109.612751, 92.936745, 76.950992, 44.998600, - 40.035230, 28.287682, 22.155737, 12.809142, - 12.807190, 6.672423, 5.474202, 2.789448, - 2.064744, 0.896377, 0.641591}, - std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.1457739, 0.0389593, -0.0109770, 0.0061165, -0.0051989, - 0.0018885, -0.0006867}, - {0.8569268, -0.4006377, 0.1837645, -0.0966925, 0.0512726, - -0.0209909, 0.0058217}, - {-0.0035053, -0.2550422, 0.1458250, -0.0768871, 0.0361854, - -0.0153598, 0.0038834}, - {0.0035054, 1.1931275, -0.6448156, 0.3404227, -0.1663909, - 0.0698018, -0.0181982}, - {-0.0029462, 0.0902015, -0.5360095, 0.3538549, -0.2019402, - 0.0839028, -0.0233991}, - {0.0028771, -0.0025719, 0.9037776, -0.2769535, 0.1495896, - -0.0556004, 0.0179369}, - {-0.0021975, 0.0016864, 0.6316244, -1.3521588, 0.7495505, - -0.3275466, 0.0826867}, - {-0.0009325, 0.0006859, 0.0021603, 0.0429812, -0.8321985, - 0.4675772, -0.1384611}, - {0.0013121, -0.0011829, 0.0013414, 1.6133999, -0.9563855, - 0.4193337, -0.1058510}, - {0.0004205, -0.0001750, -0.0024854, 0.0351851, 1.3017975, - -0.5171379, 0.1492857}, - {-0.0002780, 0.0001203, 0.0014269, -0.0119188, 0.4252356, - -0.7981327, 0.2329953}, - {0.0000571, -0.0000250, -0.0002538, 0.0006370, 0.0073113, - 1.0595774, -0.3053938}, - {-0.0000317, 0.0000132, 0.0001472, -0.0003243, -0.0012961, - 0.3270210, -0.2457436}, - {0.0000075, -0.0000031, -0.0000345, 0.0000416, 0.0002062, - -0.0022251, 0.6229734}, - {-0.0000040, 0.0000016, 0.0000182, -0.0000195, -0.0000985, - 0.0010915, 0.5052593}}, - std::vector{1, 1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{92.375643, 52.048311, 46.755479, 28.969843, - 28.937060, 16.155524, 15.030526, 11.614807, - 6.659121, 5.292248, 2.433730, 1.651093}, - std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-0.0043285, -0.0014223, 0.0004718, -0.0001210, 0.0000886}, - {-0.7287062, -0.3789511, 0.1996065, -0.0979745, 0.0373032}, - {-0.2779879, -0.2505372, 0.1371473, -0.0650980, 0.0257901}, - {-0.0422379, 0.5540005, -0.3090416, 0.1583838, -0.0610327}, - {0.0255911, 0.4242144, -0.3994093, 0.2534729, -0.0933263}, - {0.0141049, -0.2981920, 1.0096628, -0.2676226, 0.1231104}, - {-0.0167307, 0.4990899, -0.9117542, 0.8006235, -0.3704743}, - {-0.0033257, 0.0193092, 0.9549671, -1.8165633, 0.8059597}, - {0.0006811, -0.0035789, 0.0234032, 0.8898696, -0.2668566}, - {-0.0003456, 0.0015032, -0.0057131, 0.7310071, -0.7651239}, - {0.0000377, -0.0001378, 0.0003092, 0.0100743, 0.9962628}, - {-0.0000152, 0.0000543, -0.0001223, -0.0022957, 0.2836083}}, - std::vector{3, 3, 3, 3, 3}, - std::vector{3, 3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{63.281438, 35.762624, 29.732643, 20.338402, - 15.629075, 12.194421, 8.106496, 5.645416, - 3.705816, 2.098537, 1.201851}, - std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {0.0021388, -0.0007807, 0.0004338, -0.0000442}, - {0.4379510, -0.2485072, 0.1133748, -0.0322109}, - {0.4977560, -0.3228816, 0.1577942, -0.0427339}, - {0.1624925, 0.0128543, -0.0462592, 0.0037513}, - {-0.0428277, 0.5816735, -0.2330614, 0.0927599}, - {0.0162799, 0.5063575, -0.5502053, 0.1356400}, - {-0.0037116, 0.0412005, 0.4864189, -0.1185316}, - {0.0013245, -0.0056060, 0.7395945, -0.3624088}, - {-0.0003900, 0.0012931, 0.0996661, 0.1315444}, - {0.0000942, -0.0002952, -0.0009050, 0.6580025}, - {-0.0000268, 0.0000756, 0.0002808, 0.4023585}}, - std::vector{5, 5, 5, 1}, std::vector{5, 5, 5, 0}), - SlaterTypeAtomicShell( - 3, - std::vector{33.822758, 20.974594, 13.682058, 8.829274, - 8.445016, 4.983619, 3.134988, 1.990129}, - std::vector{4, 4, 4, 5, 4, 4, 4, 4}, - std::vector>{{0.0167613, -0.0056270}, - {0.2600937, -0.1024179}, - {0.5789462, -0.2022137}, - {-0.1389546, 0.2395839}, - {0.3587465, -0.1557370}, - {0.0028061, 0.5680970}, - {-0.0004387, 0.3696676}, - {0.0000925, 0.0803504}}, - std::vector{7, 7}, std::vector{7, 0})}), - SlaterTypeAtom( - 97, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Bk - * - * Etot=-29099.83139408 Ekin=29099.831194369 - */ - SlaterTypeAtomicShell( - 0, - std::vector{110.699843, 93.919675, 77.746438, 45.481241, - 40.473190, 28.589737, 22.356593, 13.102682, - 13.101116, 6.776123, 5.561570, 2.835207, - 2.098815, .910937, .649692}, - std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.1457679, .0394389, -.0111785, .0063240, -.0054226, - .0019958, -.0007173}, - {.8569284, -.4013003, .1842221, -.0972803, .0519146, - -.0212320, .0058624}, - {-.0035086, -.2556131, .1462231, -.0771630, .0363682, - -.0153755, .0038612}, - {.0034974, 1.1943747, -.6458938, .3415480, -.1674477, - .0700279, -.0181513}, - {-.0029511, .0895413, -.5385884, .3576288, -.2058191, - .0855049, -.0237393}, - {.0029067, -.0027239, .9161492, -.2881508, .1604951, - -.0607443, .0193666}, - {-.0022621, .0018006, .6236080, -1.3597697, .7460039, - -.3235534, .0808033}, - {-.0009572, .0007151, .0035950, .0873811, -.8886224, - .4972771, -.1460761}, - {.0013806, -.0012552, -.0015996, 1.5847192, -.9085497, - .3929104, -.0976081}, - {.0004128, -.0001742, -.0026680, .0365353, 1.3133997, - -.5347427, .1541836}, - {-.0002742, .0001204, .0015315, -.0126901, .4141148, - -.7777131, .2246120}, - {.0000565, -.0000251, -.0002681, .0007651, .0077828, - 1.0483251, -.2974203}, - {-.0000313, .0000132, .0001542, -.0003906, -.0015242, - .3346769, -.2491092}, - {.0000073, -.0000031, -.0000355, .0000560, .0002501, - -.0020504, .6123837}, - {-.0000039, .0000016, .0000186, -.0000269, -.0001204, - .0010264, .5156076}}, - std::vector{1, 1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{93.295612, 52.603107, 47.296425, 29.420392, - 29.414711, 16.415002, 15.073667, 11.874683, - 6.802757, 5.389001, 2.469651, 1.672196}, - std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-.0043066, -.0014050, .0004688, -.0001218, .0000907}, - {-.7290202, -.3795963, .2004933, -.0988946, .0375163}, - {-.2770461, -.2494507, .1368775, -.0652655, .0258156}, - {-.0430827, .5373019, -.2959189, .1518435, -.0583176}, - {.0260676, .4278123, -.3974160, .2528225, -.0924686}, - {.0152188, -.3421105, 1.0753345, -.3072139, .1396928}, - {-.0181468, .5623898, -1.0493721, .9351706, -.4300417}, - {-.0030618, .0089462, 1.0134902, -1.9160768, .8512364}, - {.0006412, -.0027647, .0247082, .8914367, -.2775313}, - {-.0003229, .0011281, -.0059049, .7382556, -.7538785}, - {.0000355, -.0001046, .0003336, .0098753, .9925248}, - {-.0000144, .0000414, -.0001312, -.0022330, .2835106}}, - std::vector{3, 3, 3, 3, 3}, - std::vector{3, 3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{64.293214, 36.233835, 30.164001, 20.837165, - 15.686011, 12.214648, 8.219944, 5.676054, - 3.664204, 2.075910, 1.176063}, - std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0020207, -.0007475, .0004090, -.0000349}, - {.4361436, -.2483343, .1141664, -.0310459}, - {.4958913, -.3240069, .1591904, -.0412544}, - {.1604699, .0106592, -.0397578, .0027386}, - {-.0355344, .6308654, -.2756870, .0989814}, - {.0145153, .4628888, -.5355496, .1275632}, - {-.0034852, .0351893, .5357972, -.1340026}, - {.0011502, -.0040579, .7249167, -.3339863}, - {-.0003344, .0009485, .0833506, .1442840}, - {.0000845, -.0002289, -.0013088, .6443847}, - {-.0000239, .0000564, .0003197, .4067204}}, - std::vector{5, 5, 5, 1}, std::vector{5, 5, 5, 0}), - SlaterTypeAtomicShell( - 3, - std::vector{34.300865, 21.309989, 13.913638, 8.985940, - 8.603271, 5.070205, 3.182839, 2.022226}, - std::vector{4, 4, 4, 5, 4, 4, 4, 4}, - std::vector>{{.0164484, -.0056095}, - {.2589570, -.1037726}, - {.5839797, -.2079473}, - {-.1352509, .2528897}, - {.3500958, -.1545272}, - {.0028374, .5710814}, - {-.0003389, .3592487}, - {.0001078, .0772493}}, - std::vector{7, 7}, std::vector{7, 1})}), - SlaterTypeAtom( - 98, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Cf - * - * Etot=-29817.418706498 Ekin=29817.418749675 - */ - SlaterTypeAtomicShell( - 0, - std::vector{111.875922, 94.929823, 78.603768, 45.933619, - 40.930233, 28.869705, 22.532170, 13.352997, - 13.352629, 7.005320, 5.716672, 2.804739, - 2.067300, 0.845180, 0.612276}, - std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.1438653, 0.0393326, -0.0111501, 0.0064546, -0.0055045, - 0.0019724, -0.0007332}, - {0.8587662, -0.4011032, 0.1843192, -0.0977235, 0.0522586, - -0.0208203, 0.0055153}, - {-0.0034235, -0.2558131, 0.1463017, -0.0771950, 0.0364529, - -0.0150197, 0.0034926}, - {0.0034641, 1.1961259, -0.6469928, 0.3424971, -0.1682442, - 0.0685613, -0.0166608}, - {-0.0029303, 0.0871355, -0.5390839, 0.3606379, -0.2082502, - 0.0843203, -0.0224730}, - {0.0028988, -0.0020908, 0.9304552, -0.3026099, 0.1705347, - -0.0635043, 0.0201323}, - {-0.0023015, 0.0014621, 0.6127751, -1.3660880, 0.7443860, - -0.3136633, 0.0719339}, - {-0.0009869, 0.0006103, 0.0056422, 0.1076020, -0.9306212, - 0.5065497, -0.1430550}, - {0.0014403, -0.0011101, -0.0056517, 1.5805752, -0.8870488, - 0.3711586, -0.0842184}, - {0.0003938, -0.0001229, -0.0028968, 0.0366072, 1.2037579, - -0.4956960, 0.1431913}, - {-0.0002457, 0.0000820, 0.0015487, -0.0112758, 0.5363006, - -0.7517861, 0.1931930}, - {0.0000456, -0.0000157, -0.0002425, 0.0005881, 0.0077201, - 0.9885804, -0.2510578}, - {-0.0000255, 0.0000081, 0.0001399, -0.0003124, -0.0015564, - 0.3484117, -0.2392202}, - {0.0000062, -0.0000019, -0.0000332, 0.0000466, 0.0002524, - -0.0029144, 0.6842411}, - {-0.0000035, 0.0000011, 0.0000188, -0.0000246, -0.0001332, - 0.0014694, 0.4275269}}, - std::vector{1, 1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{94.276359, 53.232647, 47.902836, 29.893329, - 29.884412, 16.680927, 15.262992, 12.121953, - 6.992505, 5.450385, 2.459366, 1.676074}, - std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-0.0042445, -0.0013877, 0.0004708, -0.0001242, 0.0000845}, - {-0.7269172, -0.3788920, 0.2006187, -0.0991731, 0.0363127}, - {-0.2783860, -0.2489153, 0.1369209, -0.0654102, 0.0248770}, - {-0.0445325, 0.5186532, -0.2822518, 0.1448658, -0.0537443}, - {0.0268499, 0.4355608, -0.3979065, 0.2530579, -0.0900228}, - {0.0159588, -0.3636972, 1.1096284, -0.3204079, 0.1333142}, - {-0.0190442, 0.5954029, -1.1389670, 1.0245052, -0.4521538}, - {-0.0030802, 0.0055279, 1.0553365, -1.9965948, 0.8671024}, - {0.0006142, -0.0025242, 0.0256213, 0.8855063, -0.3080866}, - {-0.0002911, 0.0009541, -0.0053179, 0.7550227, -0.6731104}, - {0.0000338, -0.0000972, 0.0003535, 0.0101604, 0.9096380}, - {-0.0000143, 0.0000399, -0.0001403, -0.0023664, 0.3369377}}, - std::vector{3, 3, 3, 3, 3}, - std::vector{3, 3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{65.304989, 36.639006, 30.509173, 21.007637, - 15.708765, 12.348554, 8.848061, 5.968833, - 3.898454}, - std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {0.0019301, -0.0007068, 0.0004005}, - {0.4369901, -0.2497374, 0.1150118}, - {0.4968820, -0.3265685, 0.1612201}, - {0.1596459, 0.0203560, -0.0484321}, - {-0.0390571, 0.6629813, -0.2718837}, - {0.0177828, 0.4160922, -0.5790154}, - {-0.0043631, 0.0401529, 0.4944454}, - {0.0008966, -0.0015168, 0.7769690}, - {-0.0001758, 0.0003440, 0.1191100}}, - std::vector{5, 5, 5}, std::vector{5, 5, 5}), - SlaterTypeAtomicShell( - 3, - std::vector{34.834611, 21.648291, 14.121613, 9.268811, - 9.107124, 5.183159, 3.200821, 1.986833}, - std::vector{4, 4, 4, 5, 4, 4, 4, 4}, - std::vector>{{0.0159877, -0.0053753}, - {0.2584705, -0.1029228}, - {0.5923681, -0.2066520}, - {-0.0682969, 0.2367190}, - {0.2771927, -0.1375522}, - {0.0034340, 0.5589028}, - {-0.0002859, 0.3656115}, - {0.0001446, 0.0954020}}, - std::vector{7, 7}, std::vector{7, 3})}), - SlaterTypeAtom( - 99, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Es - * - * Etot=-30544.971971799 Ekin=30544.972073537 - */ - SlaterTypeAtomicShell( - 0, - std::vector{113.057181, 95.941596, 79.416372, 46.420884, - 41.383502, 29.196911, 22.759322, 13.642658, - 13.642655, 7.115866, 5.812747, 2.845530, - 2.094916, .852686, .616339}, - std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.1419005, .0395710, -.0113946, .0066097, -.0056652, - .0020331, -.0007459}, - {.8606608, -.4013389, .1847590, -.0981965, .0527739, - -.0209549, .0055085}, - {-.0033386, -.2565251, .1465841, -.0774860, .0366503, - -.0150389, .0034642}, - {.0034388, 1.1969701, -.6474645, .3434268, -.1691562, - .0686639, -.0165407}, - {-.0029247, .0868766, -.5418164, .3636321, -.2114515, - .0853726, -.0225860}, - {.0029161, -.0023335, .9361168, -.3069887, .1772964, - -.0663777, .0208296}, - {-.0023532, .0016611, .6112334, -1.3770720, .7416387, - -.3099981, .0700393}, - {-.0010049, .0006804, .0070614, .1504028, -.9850523, - .5323505, -.1485996}, - {.0014981, -.0012383, -.0086374, 1.5506589, -.8375474, - .3447785, -.0763100}, - {.0003853, -.0001415, -.0030833, .0383352, 1.2031217, - -.5005692, .1434700}, - {-.0002411, .0000941, .0016558, -.0121244, .5367645, - -.7404148, .1879379}, - {.0000442, -.0000177, -.0002550, .0006924, .0080291, - .9771131, -.2447455}, - {-.0000246, .0000093, .0001462, -.0003664, -.0017032, - .3554018, -.2386982}, - {.0000059, -.0000022, -.0000345, .0000591, .0002810, - -.0028443, .6792990}, - {-.0000034, .0000012, .0000196, -.0000317, -.0001493, - .0014407, .4309606}}, - std::vector{1, 1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{94.620539, 53.578603, 48.286953, 32.337911, - 30.388793, 17.224036, 17.059945, 12.319790, - 7.027037, 5.502393, 2.501660, 1.703475}, - std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-.0044414, -.0014721, .0005254, -.0001269, .0000792}, - {-.7337124, -.3829110, .2032428, -.1009905, .0368073}, - {-.2705810, -.2480581, .1371068, -.0651127, .0245227}, - {-.0365660, .4178846, -.2225241, .1160215, -.0430135}, - {.0168048, .5523292, -.4516253, .2882260, -.1038199}, - {.0086423, -.1879467, .8087502, -.0644447, .0146462}, - {-.0107908, .3977531, -.8503501, .6991868, -.3046647}, - {-.0030559, .0344945, 1.0342001, -1.9074558, .8314537}, - {.0005189, -.0044386, .0271219, .9320064, -.3420493}, - {-.0002523, .0017874, -.0062903, .7016593, -.6343600}, - {.0000293, -.0001801, .0004387, .0099792, .8955315}, - {-.0000122, .0000732, -.0001717, -.0023136, .3496188}}, - std::vector{3, 3, 3, 3, 3}, - std::vector{3, 3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{66.137520, 37.115763, 30.941761, 21.376642, - 15.949616, 12.583516, 9.109259, 6.116274, - 3.995607}, - std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0018474, -.0006711, .0003903}, - {.4349363, -.2494555, .1155788}, - {.4959896, -.3273611, .1628010}, - {.1622752, .0130083, -.0452600}, - {-.0391932, .6679902, -.2700131}, - {.0183807, .4138067, -.6009865}, - {-.0045622, .0430046, .4940577}, - {.0008746, -.0012679, .7867131}, - {-.0001735, .0003459, .1234768}}, - std::vector{5, 5, 5}, std::vector{5, 5, 5}), - SlaterTypeAtomicShell( - 3, - std::vector{35.378820, 22.011322, 14.373323, 9.446536, - 9.271063, 5.285284, 3.259830, 2.025012}, - std::vector{4, 4, 4, 5, 4, 4, 4, 4}, - std::vector>{{.0154794, -.0052708}, - {.2560824, -.1036081}, - {.5962524, -.2119565}, - {-.0697409, .2471170}, - {.2762219, -.1395023}, - {.0033936, .5628926}, - {-.0002036, .3587591}, - {.0001508, .0914460}}, - std::vector{7, 7}, std::vector{7, 4})}), - SlaterTypeAtom( - 100, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Fm - * - * Etot=-31282.777381624 Ekin=31282.777465902 - */ - SlaterTypeAtomicShell( - 0, - std::vector{114.194993, 96.939536, 80.272446, 46.871137, - 41.840267, 29.525508, 22.997665, 13.929243, - 13.927724, 7.220250, 5.896912, 2.884439, - 2.118890, 0.860726, 0.620714}, - std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.1408700, 0.0394851, -0.0114126, 0.0066378, -0.0057566, - 0.0020730, -0.0007535}, - {0.8616598, -0.4012189, 0.1849384, -0.0985176, 0.0531954, - -0.0210569, 0.0054959}, - {-0.0033009, -0.2566108, 0.1465388, -0.0776110, 0.0367754, - -0.0150162, 0.0034289}, - {0.0034233, 1.1987077, -0.6484021, 0.3446116, -0.1701948, - 0.0687857, -0.0164367}, - {-0.0029287, 0.0844499, -0.5430780, 0.3656603, -0.2140152, - 0.0861939, -0.0226428}, - {0.0029381, -0.0016998, 0.9396990, -0.3090754, 0.1824828, - -0.0687535, 0.0213798}, - {-0.0024059, 0.0013005, 0.6110312, -1.3883210, 0.7388707, - -0.3058988, 0.0681385}, - {-0.0010200, 0.0005568, 0.0082153, 0.1913731, -1.0373638, - 0.5574892, -0.1538622}, - {0.0015523, -0.0010642, -0.0112320, 1.5208755, -0.7884216, - 0.3182334, -0.0685890}, - {0.0003739, -0.0000921, -0.0031699, 0.0401977, 1.2108487, - -0.5133332, 0.1456379}, - {-0.0002344, 0.0000639, 0.0017035, -0.0130686, 0.5286860, - -0.7215356, 0.1811399}, - {0.0000428, -0.0000124, -0.0002600, 0.0008274, 0.0081122, - 0.9691344, -0.2401295}, - {-0.0000238, 0.0000063, 0.0001482, -0.0004357, -0.0017553, - 0.3593683, -0.2372250}, - {0.0000057, -0.0000015, -0.0000350, 0.0000756, 0.0002946, - -0.0028707, 0.6726867}, - {-0.0000033, 0.0000008, 0.0000198, -0.0000410, -0.0001568, - 0.0014535, 0.4364098}}, - std::vector{1, 1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{95.277198, 54.082634, 48.811191, 33.394546, - 30.941803, 17.591402, 17.586481, 12.569014, - 7.131364, 5.581213, 2.539015, 1.726341}, - std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-0.0045122, -0.0015025, 0.0005450, -0.0001242, 0.0000798}, - {-0.7354322, -0.3842516, 0.2044700, -0.1020537, 0.0369866}, - {-0.2674683, -0.2467221, 0.1366002, -0.0647394, 0.0242940}, - {-0.0364398, 0.3835987, -0.1991211, 0.1040589, -0.0384723}, - {0.0151756, 0.5755022, -0.4550108, 0.2925419, -0.1047998}, - {0.0076801, -0.1778216, 0.7707727, -0.0206699, -0.0057264}, - {-0.0097988, 0.4007038, -0.8818673, 0.7104373, -0.3067326}, - {-0.0027794, 0.0341891, 1.0784983, -1.9535680, 0.8491683}, - {0.0004620, -0.0043278, 0.0283924, 0.9455603, -0.3544645}, - {-0.0002267, 0.0017508, -0.0066914, 0.6895804, -0.6170947}, - {0.0000266, -0.0001788, 0.0004784, 0.0097899, 0.8848237}, - {-0.0000111, 0.0000726, -0.0001864, -0.0022477, 0.3575362}}, - std::vector{3, 3, 3, 3, 3}, - std::vector{3, 3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{66.970050, 37.554036, 31.341249, 21.738456, - 16.112877, 12.720276, 9.295969, 6.209658, - 4.043504}, - std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {0.0017890, -0.0006497, 0.0003771}, - {0.4343495, -0.2499826, 0.1165277}, - {0.4947945, -0.3283106, 0.1641611}, - {0.1624089, 0.0104194, -0.0424192}, - {-0.0373370, 0.6898988, -0.2862497}, - {0.0180682, 0.3942821, -0.6089090}, - {-0.0046126, 0.0425400, 0.5179644}, - {0.0008258, -0.0010058, 0.7858385}, - {-0.0001651, 0.0003402, 0.1185226}}, - std::vector{5, 5, 5}, std::vector{5, 5, 5}), - SlaterTypeAtomicShell( - 3, - std::vector{35.941015, 22.375531, 14.616611, 9.609589, - 9.535894, 5.379614, 3.315605, 2.061897}, - std::vector{4, 4, 4, 5, 4, 4, 4, 4}, - std::vector>{{0.0149429, -0.0051511}, - {0.2538679, -0.1042033}, - {0.6017065, -0.2181763}, - {-0.0540005, 0.2485000}, - {0.2571561, -0.1306147}, - {0.0035731, 0.5658439}, - {-0.0001186, 0.3514027}, - {0.0001753, 0.0878651}}, - std::vector{7, 7}, std::vector{7, 5})}), - SlaterTypeAtom( - 101, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Md - * - * Etot=-32030.932747565 Ekin=32030.932800758 - */ - SlaterTypeAtomicShell( - 0, - std::vector{115.391891, 97.954198, 81.129010, 47.332097, - 42.320127, 29.834074, 23.236958, 14.207334, - 14.206628, 7.354132, 6.016394, 2.915143, - 2.137287, 0.868222, 0.624338}, - std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.1387007, 0.0393327, -0.0114802, 0.0067210, -0.0058566, - 0.0020815, -0.0007466}, - {0.8637621, -0.4009507, 0.1851420, -0.0988838, 0.0536066, - -0.0211037, 0.0054638}, - {-0.0032184, -0.2568815, 0.1464984, -0.0776931, 0.0368801, - -0.0150194, 0.0034090}, - {0.0034018, 1.1999673, -0.6488705, 0.3454397, -0.1710300, - 0.0688760, -0.0163474}, - {-0.0029223, 0.0826898, -0.5431963, 0.3670729, -0.2160638, - 0.0865612, -0.0225590}, - {0.0029566, -0.0011652, 0.9430390, -0.3102048, 0.1867612, - -0.0699546, 0.0215364}, - {-0.0024654, 0.0010186, 0.6091989, -1.3993738, 0.7360743, - -0.3030232, 0.0667691}, - {-0.0010423, 0.0004685, 0.0090713, 0.2281715, -1.0875373, - 0.5787286, -0.1579232}, - {0.0016115, -0.0009347, -0.0133204, 1.4944859, -0.7430410, - 0.2951928, -0.0621286}, - {0.0003703, -0.0000608, -0.0031974, 0.0423528, 1.1840322, - -0.4970305, 0.1398206}, - {-0.0002310, 0.0000448, 0.0017020, -0.0139344, 0.5570785, - -0.7283184, 0.1818166}, - {0.0000407, -0.0000088, -0.0002481, 0.0009005, 0.0084677, - 0.9656736, -0.2379489}, - {-0.0000227, 0.0000043, 0.0001421, -0.0004784, -0.0019402, - 0.3561557, -0.2333172}, - {0.0000056, -0.0000010, -0.0000338, 0.0000874, 0.0003303, - -0.0028583, 0.6685742}, - {-0.0000031, 0.0000006, 0.0000191, -0.0000476, -0.0001759, - 0.0014392, 0.4396392}}, - std::vector{1, 1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{95.948792, 54.581376, 49.331192, 34.497757, - 31.491063, 17.908716, 17.907648, 12.793148, - 7.268828, 5.674396, 2.570074, 1.744131}, - std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-0.0045776, -0.0015402, 0.0005644, -0.0001286, 0.0000836}, - {-0.7373153, -0.3856345, 0.2057248, -0.1030817, 0.0371323}, - {-0.2641188, -0.2458139, 0.1361881, -0.0645509, 0.0241469}, - {-0.0363809, 0.3532552, -0.1788596, 0.0933026, -0.0343753}, - {0.0133867, 0.5965129, -0.4583021, 0.2949639, -0.1048525}, - {0.0069554, -0.1828417, 0.7737909, -0.0150088, -0.0086991}, - {-0.0088859, 0.4155587, -0.9297820, 0.7448659, -0.3189347}, - {-0.0024995, 0.0348440, 1.1038132, -1.9909940, 0.8614517}, - {0.0004070, -0.0043721, 0.0293378, 0.9434374, -0.3575239}, - {-0.0001980, 0.0017456, -0.0067581, 0.6977626, -0.6089449}, - {0.0000231, -0.0001787, 0.0004908, 0.0096707, 0.8781403}, - {-0.0000097, 0.0000728, -0.0001916, -0.0022198, 0.3600879}}, - std::vector{3, 3, 3, 3, 3}, - std::vector{3, 3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{67.396992, 37.977966, 31.739815, 22.096008, - 16.329719, 12.928930, 9.503720, 6.324569, - 4.112831}, - std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {0.0018018, -0.0006551, 0.0003824}, - {0.4340911, -0.2507179, 0.1175069}, - {0.4929951, -0.3286528, 0.1653317}, - {0.1634259, 0.0058138, -0.0398263}, - {-0.0364908, 0.6983340, -0.2894925}, - {0.0180152, 0.3878846, -0.6239066}, - {-0.0046140, 0.0442815, 0.5283939}, - {0.0007797, -0.0008967, 0.7886670}, - {-0.0001581, 0.0003581, 0.1179015}}, - std::vector{5, 5, 5}, std::vector{5, 5, 5}), - SlaterTypeAtomicShell( - 3, - std::vector{36.511074, 22.750806, 14.880176, 9.847647, - 9.835102, 5.518981, 3.405016, 2.116027}, - std::vector{4, 4, 4, 5, 4, 4, 4, 4}, - std::vector>{{0.0143953, -0.0050084}, - {0.2509049, -0.1045139}, - {0.6042434, -0.2218970}, - {-0.0418247, 0.2488345}, - {0.2453018, -0.1319842}, - {0.0036293, 0.5670575}, - {0.0000479, 0.3503629}, - {0.0001910, 0.0880302}}, - std::vector{7, 7}, std::vector{7, 6})}), - SlaterTypeAtom( - 102, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for No - * - * Etot=-32789.511914766 Ekin=32789.511728104 - */ - SlaterTypeAtomicShell( - 0, - std::vector{116.592615, 98.971720, 81.969966, 47.801013, - 42.780237, 30.158811, 23.466434, 14.471178, - 14.467021, 7.485979, 6.115088, 2.946806, - 2.155517, .876639, .629030}, - std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.1364676, .0393215, -.0115945, .0068190, -.0059169, - .0020751, -.0007375}, - {.8659139, -.4008501, .1853961, -.0992593, .0539525, - -.0211187, .0054285}, - {-.0031134, -.2573282, .1466151, -.0778695, .0370768, - -.0150525, .0033974}, - {.0033671, 1.2011636, -.6494591, .3463486, -.1719749, - .0689825, -.0162704}, - {-.0029063, .0814267, -.5448679, .3694243, -.2183128, - .0869743, -.0225073}, - {.0029562, -.0009850, .9474120, -.3135844, .1910351, - -.0711191, .0216897}, - {-.0025009, .0009497, .6084230, -1.4101384, .7352500, - -.3008970, .0656491}, - {-.0010589, .0004551, .0104448, .2551998, -1.1296356, - .5964934, -.1612179}, - {.0016598, -.0009204, -.0164162, 1.4783337, -.7084604, - .2770787, -.0569932}, - {.0003613, -.0000545, -.0033139, .0442524, 1.1710426, - -.4941868, .1376932}, - {-.0002233, .0000409, .0017452, -.0145965, .5735763, - -.7237010, .1795510}, - {.0000390, -.0000081, -.0002508, .0009991, .0082731, - .9613819, -.2353908}, - {-.0000218, .0000040, .0001437, -.0005337, -.0018701, - .3549266, -.2304471}, - {.0000054, -.0000010, -.0000346, .0001026, .0003172, - -.0028951, .6599199}, - {-.0000030, .0000005, .0000195, -.0000561, -.0001680, - .0014503, .4475546}}, - std::vector{1, 1, 1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{96.397692, 55.002426, 49.802487, 35.839240, - 32.064262, 18.129395, 18.025153, 12.950104, - 7.458310, 5.783785, 2.597180, 1.759335}, - std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-.0047339, -.0016179, .0005942, -.0001556, .0001003}, - {-.7415176, -.3882385, .2076598, -.1043629, .0373332}, - {-.2578971, -.2450315, .1355469, -.0646260, .0241938}, - {-.0362544, .3229765, -.1595406, .0821625, -.0301668}, - {.0109512, .6211588, -.4645107, .2941388, -.1030213}, - {.0061198, -.2027213, .8342880, -.0702979, .0162568}, - {-.0076054, .4399591, -.9826939, .7998145, -.3404168}, - {-.0021857, .0382717, 1.0841796, -1.9981090, .8579754}, - {.0003556, -.0049374, .0287858, .9280226, -.3513832}, - {-.0001667, .0019065, -.0059307, .7294651, -.6122229}, - {.0000193, -.0001964, .0004321, .0096390, .8727290}, - {-.0000081, .0000809, -.0001696, -.0022341, .3604510}}, - std::vector{3, 3, 3, 3, 3}, - std::vector{3, 3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{67.827414, 38.426897, 32.165816, 22.509172, - 16.602324, 13.180192, 9.669792, 6.431985, - 4.179803}, - std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0018034, -.0006550, .0003875}, - {.4329225, -.2508932, .1181715}, - {.4907430, -.3284640, .1662275}, - {.1654909, -.0026462, -.0351180}, - {-.0347585, .6968628, -.2878379}, - {.0171925, .3946168, -.6363817}, - {-.0043185, .0456965, .5336724}, - {.0007127, -.0009084, .7881967}, - {-.0001478, .0003860, .1169122}}, - std::vector{5, 5, 5}, std::vector{5, 5, 5}), - SlaterTypeAtomicShell( - 3, - std::vector{37.081617, 23.121378, 15.134123, 10.033310, - 10.032716, 5.628460, 3.475147, 2.163825}, - std::vector{4, 4, 4, 5, 4, 4, 4, 4}, - std::vector>{{.0138844, -.0048541}, - {.2484870, -.1043918}, - {.6083247, -.2260613}, - {-.0399880, .2544537}, - {.2415370, -.1315052}, - {.0028220, .5692081}, - {-.0003651, .3455787}, - {.0000742, .0857519}}, - std::vector{7, 7}, std::vector{7, 7})}), -}; +#include +static const std::map k00heavy{ + {55, + SlaterTypeAtom( + 55, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Cs + * + * Etot=-7553.933536555 Ekin=7553.933539793 + */ + SlaterTypeAtomicShell( + 0, + std::vector{72.432562, 54.152961, 44.781947, 26.827713, + 24.294310, 13.933326, 11.953711, 5.980958, + 4.692356, 2.500713, 1.798027, 0.588383, + 0.390475}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0377623, 0.0103858, -0.0044410, 0.0008170, -0.0005962, + -0.0000189}, + {0.9551564, -0.3460218, 0.1549825, -0.0695741, 0.0263093, + -0.0057221}, + {0.0098484, -0.2411602, 0.1176682, -0.0581946, 0.0209939, + -0.0051315}, + {0.0016466, 0.9740101, -0.4700583, 0.2253993, -0.0827492, + 0.0194272}, + {-0.0009236, 0.2843564, -0.3799401, 0.1903026, -0.0742903, + 0.0158226}, + {0.0007609, 0.0266942, 0.4918863, 0.1358413, -0.0825567, + 0.0253313}, + {-0.0006588, -0.0151287, 0.7577563, -1.1867227, 0.5211043, + -0.1272332}, + {0.0002115, 0.0018900, 0.0371581, 1.1149583, -0.4306240, + 0.1068061}, + {-0.0001554, -0.0013985, -0.0170224, 0.2712921, -0.4760294, + 0.1109156}, + {0.0000453, 0.0003806, 0.0030623, 0.0032891, 0.7797928, + -0.1899775}, + {-0.0000218, -0.0001726, -0.0013938, 0.0004197, 0.5114934, + -0.1956432}, + {0.0000036, 0.0000280, 0.0002044, -0.0000297, 0.0007642, + 1.0078373}, + {-0.0000021, -0.0000164, -0.0001189, 0.0000144, 0.0000802, + 0.0502065}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{45.866789, 27.025862, 23.215568, 18.118816, + 14.399860, 10.231415, 5.932205, 4.962671, + 2.159681, 1.445617}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {0.0210501, -0.0073758, 0.0037098, -0.0015482}, + {0.8198700, -0.3941551, 0.1755499, -0.0576959}, + {0.1878594, -0.3249796, 0.2250350, -0.0958059}, + {0.0093039, -0.3910175, 0.3933548, -0.1917067}, + {-0.0058215, 1.3221003, -0.9500830, 0.4178221}, + {0.0008863, 0.3695076, -0.4769754, 0.1571339}, + {-0.0003720, 0.0035781, 1.0868046, -0.4645357}, + {0.0000783, 0.0003709, 0.2793788, -0.2648592}, + {-0.0000195, -0.0001195, 0.0095076, 0.7363377}, + {0.0000078, 0.0000376, -0.0019457, 0.4728437}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{32.852137, 18.354403, 14.523221, 10.312620, + 7.919345, 5.157647, 3.330606}, + std::vector{3, 3, 4, 4, 4, 4, 4}, + std::vector>{{0.0074132, -0.0025615}, + {0.4361883, -0.1930536}, + {0.4775524, -0.2057559}, + {0.1684697, -0.1179374}, + {0.0012654, 0.4341816}, + {0.0011730, 0.6417053}, + {-0.0002517, 0.1309576}}, + std::vector{5, 5}, std::vector{5, 5})})}, + {56, + SlaterTypeAtom( + 56, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ba + * + * Etot=-7883.543708638 Ekin=7883.543713832 + */ + SlaterTypeAtomicShell( + 0, + std::vector{73.408386, 55.121608, 45.589826, 27.288659, + 24.735741, 14.154755, + 12.256065, 6.196423, 5.035677, 2.516335, + 1.862701, + 0.807625, + 0.594012}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0389526, 0.0107795, -0.0045627, 0.0008967, -0.0006995, + 0.0000743}, + {0.9543018, -0.3471179, 0.1559313, -0.0707771, 0.0281535, + -0.0075747}, + {0.0093847, -0.2417351, 0.1185820, -0.0591276, 0.0223137, + -0.0064325}, + {0.0017129, 0.9799271, -0.4750104, 0.2298952, -0.0884563, + 0.0248914}, + {-0.0009738, 0.2791374, -0.3811963, 0.1937714, -0.0798378, + 0.0212647}, + {0.0008856, 0.0276330, 0.5106202, 0.1718973, -0.1036767, + 0.0352075}, + {-0.0007812, -0.0165055, 0.7406760, -1.2473274, 0.5754007, + -0.1683729}, + {0.0002732, 0.0022935, 0.0433847, 1.0716014, -0.3781625, + 0.1084627}, + {-0.0002040, -0.0017122, -0.0213837, 0.3266426, -0.5843751, + 0.1781953}, + {0.0000567, 0.0004395, 0.0034288, 0.0074697, 1.0042665, + -0.3055246}, + {-0.0000347, -0.0002562, -0.0019941, -0.0016966, 0.3002312, + -0.2247028}, + {0.0000098, 0.0000700, 0.0005034, 0.0003105, -0.0031825, + 0.6849016}, + {-0.0000055, -0.0000390, -0.0002781, -0.0001590, 0.0015204, + 0.4392419}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{46.966097, 27.608616, 23.743389, 18.568484, + 14.716154, + 10.415319, 6.176644, 5.202768, 2.231317, + 1.527034}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {0.0199630, -0.0070187, 0.0035009, -0.0015386}, + {0.8182538, -0.3947519, 0.1783800, -0.0628028}, + {0.1904196, -0.3291007, 0.2243391, -0.0999990}, + {0.0088858, -0.3918549, 0.3801198, -0.1931070}, + {-0.0051839, 1.3375133, -0.9427099, 0.4335618}, + {0.0007757, 0.3584581, -0.5023057, 0.1814481}, + {-0.0003682, 0.0017990, 1.0980750, -0.5040309}, + {0.0000721, 0.0008247, 0.2931051, -0.3034165}, + {-0.0000163, -0.0002131, 0.0099021, 0.9052275}, + {0.0000067, 0.0000801, -0.0025364, 0.3249073}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{33.450500, 18.748779, 14.846820, 10.453672, + 8.414827, 5.487808, 3.614287}, + std::vector{3, 3, 4, 4, 4, 4, 4}, + std::vector>{{0.0073496, -0.0025622}, + {0.4383067, -0.1985296}, + {0.4826192, -0.2122128}, + {0.1653351, -0.1491822}, + {-0.0045282, 0.4345895}, + {0.0016290, 0.6594324}, + {-0.0003184, 0.1440156}}, + std::vector{5, 5}, std::vector{5, 5})})}, + {57, + SlaterTypeAtom( + 57, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for La + * + * Etot=-8221.066556283 Ekin=8221.066541731 + */ + SlaterTypeAtomicShell( + 0, + std::vector{74.686053, 56.122632, 46.442201, 27.670889, + 25.126010, 14.473285, + 12.560364, 6.313598, 5.148584, 2.721675, + 2.038687, + 0.883413, + 0.635998}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0384678, 0.0108460, -0.0044792, 0.0009017, -0.0006996, + 0.0000873}, + {0.9548115, -0.3474916, 0.1564427, -0.0717595, 0.0293811, + -0.0081334}, + {0.0093450, -0.2418844, 0.1194892, -0.0600463, 0.0234359, + -0.0068875}, + {0.0016865, 0.9908451, -0.4829444, 0.2358324, -0.0936850, + 0.0269649}, + {-0.0009857, 0.2675671, -0.3807365, 0.1960109, -0.0832184, + 0.0228346}, + {0.0009338, 0.0269573, 0.5082533, 0.1936691, -0.1201522, + 0.0409068}, + {-0.0008241, -0.0162263, 0.7480968, -1.2891416, 0.6173143, + -0.1849423}, + {0.0003035, 0.0023328, 0.0462103, 1.1570722, -0.4092386, + 0.1174919}, + {-0.0002386, -0.0018301, -0.0245112, 0.2494980, -0.6346075, + 0.2053043}, + {0.0000725, 0.0005168, 0.0044155, 0.0088541, 0.9794392, + -0.3094400}, + {-0.0000422, -0.0002856, -0.0024153, -0.0019452, 0.3763127, + -0.2554968}, + {0.0000100, 0.0000651, 0.0005026, 0.0003166, -0.0009352, + 0.6378111}, + {-0.0000053, -0.0000345, -0.0002636, -0.0001533, 0.0005842, + 0.4924238}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{47.922059, 28.166523, 24.260607, 19.029118, + 15.044910, + 10.575140, 6.469568, 5.487832, 2.366537, + 1.608197}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {0.0193450, -0.0068441, 0.0033712, -0.0015792}, + {0.8174909, -0.3957572, 0.1812977, -0.0662802}, + {0.1917262, -0.3352747, 0.2245080, -0.1073381}, + {0.0096392, -0.3994825, 0.3689578, -0.2062746}, + {-0.0060774, 1.3629184, -0.9380633, 0.4672205}, + {0.0009764, 0.3473940, -0.5341449, 0.1921000}, + {-0.0004492, -0.0010579, 1.0971261, -0.5131835}, + {0.0000934, 0.0015722, 0.3260132, -0.3558958}, + {-0.0000188, -0.0003336, 0.0106450, 0.9597379}, + {0.0000078, 0.0001188, -0.0026039, 0.2950228}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{34.153392, 19.107963, 15.073064, 10.165703, + 8.440305, 5.562649, 3.651979, 2.027158, + 1.145554}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {0.0071691, -0.0026035, 0.0008930}, + {0.4435003, -0.2047753, 0.0532214}, + {0.4991228, -0.2288931, 0.0670341}, + {0.1664653, -0.1460586, 0.0017020}, + {-0.0306542, 0.4917533, -0.0905339}, + {0.0040676, 0.6480873, -0.2726263}, + {-0.0009574, 0.1079708, 0.1020024}, + {0.0001670, -0.0009317, 0.6374399}, + {-0.0000470, 0.0004376, 0.4288175}}, + std::vector{5, 5, 1}, std::vector{5, 5, 0})})}, + {58, + SlaterTypeAtom( + 58, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ce + * + * Etot=-8566.872534154 Ekin=8566.872517249 + */ + SlaterTypeAtomicShell( + 0, + std::vector{76.035150, 57.131650, 47.312853, 28.060473, + 25.534699, 14.844127, + 12.885759, 6.492214, 5.307661, 2.782600, + 2.081217, + 0.887910, + 0.637379}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0376052, 0.0107790, -0.0044017, 0.0008657, -0.0006832, + 0.0000765}, + {0.9556282, -0.3476280, 0.1569281, -0.0722714, 0.0294582, + -0.0079963}, + {0.0093994, -0.2419226, 0.1200773, -0.0605894, 0.0235511, + -0.0068019}, + {0.0016381, 1.0004787, -0.4896624, 0.2401257, -0.0949849, + 0.0268485}, + {-0.0009821, 0.2569709, -0.3811291, 0.1969862, -0.0833279, + 0.0223828}, + {0.0009419, 0.0260744, 0.4864992, 0.2168735, -0.1304826, + 0.0432763}, + {-0.0008262, -0.0155549, 0.7747351, -1.3220929, 0.6301005, + -0.1853049}, + {0.0002999, 0.0021674, 0.0470196, 1.1380184, -0.3975369, + 0.1125496}, + {-0.0002334, -0.0016915, -0.0247076, 0.2727868, -0.6363608, + 0.2002120}, + {0.0000677, 0.0004570, 0.0042198, 0.0089997, 0.9581058, + -0.2950350}, + {-0.0000392, -0.0002506, -0.0022984, -0.0019725, 0.3886994, + -0.2517460}, + {0.0000091, 0.0000564, 0.0004719, 0.0003165, -0.0008409, + 0.6409955}, + {-0.0000049, -0.0000302, -0.0002501, -0.0001554, 0.0005322, + 0.4839873}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{48.894058, 28.719833, 24.767523, 19.481959, + 15.389248, + 10.857138, 6.613655, 5.604644, 2.429195, + 1.653439}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {0.0187269, -0.0066093, 0.0033058, -0.0015015}, + {0.8172122, -0.3971550, 0.1827283, -0.0665316}, + {0.1924309, -0.3368059, 0.2298495, -0.1062708}, + {0.0094797, -0.3913859, 0.3749904, -0.1994035}, + {-0.0058948, 1.3526985, -0.9533053, 0.4571237}, + {0.0009451, 0.3503363, -0.5320395, 0.1966320}, + {-0.0004340, -0.0002937, 1.1076889, -0.5222579}, + {0.0000906, 0.0013787, 0.3150168, -0.3418279}, + {-0.0000183, -0.0002953, 0.0104913, 0.9355328}, + {0.0000076, 0.0001038, -0.0025236, 0.3161997}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{34.797518, 19.516555, 15.424922, 10.345200, + 8.740820, 5.744808, 3.775249, 2.115986, + 1.206276}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {0.0070376, -0.0025580, 0.0009051}, + {0.4447579, -0.2071363, 0.0559465}, + {0.5004222, -0.2323262, 0.0703054}, + {0.1696865, -0.1642383, 0.0049159}, + {-0.0375941, 0.5088511, -0.0975771}, + {0.0043832, 0.6495648, -0.2837080}, + {-0.0009669, 0.1106898, 0.1053767}, + {0.0001884, -0.0007505, 0.6459785}, + {-0.0000430, 0.0004208, 0.4170737}}, + std::vector{5, 5, 1}, std::vector{5, 5, 0}), + SlaterTypeAtomicShell( + 3, + std::vector{17.373634, 10.034791, 6.709780, 4.338091, + 2.673664, 1.640385}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{0.0177006}, + {0.1365710}, + {0.3091707}, + {0.4158549}, + {0.2672594}, + {0.0601619}}, + std::vector{1}, std::vector{0})})}, + {59, + SlaterTypeAtom( + 59, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Pr + * + * Etot=-8921.180897012 Ekin=8921.180886172 + */ + SlaterTypeAtomicShell( + 0, + std::vector{77.213125, 58.122933, 48.167912, 28.433887, + 25.933524, 15.251111, + 13.207237, 6.750698, 5.502002, 2.702642, + 1.995310, + .841438, .611222}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.0376499, .0108983, -.0043920, .0008225, -.0006740, + .0000526}, + {.9557010, -.3481710, .1575551, -.0724435, .0285561, + -.0073721}, + {.0092343, -.2418347, .1206346, -.0608708, .0227874, + -.0063336}, + {.0016371, 1.0115134, -.4971190, .2436858, -.0929677, + .0251877}, + {-.0010022, .2449625, -.3813994, .1967026, -.0805468, + .0204885}, + {.0009467, .0246909, .4629302, .2274656, -.1282231, + .0410044}, + {-.0008191, -.0143684, .8038196, -1.3357974, .6109707, + -.1719888}, + {.0002733, .0018340, .0450050, 1.0161559, -.3492546, + .0974255}, + {-.0001985, -.0013517, -.0213752, .3972320, -.6005642, + .1729180}, + {.0000502, .0003180, .0030739, .0081288, .9556300, + -.2741263}, + {-.0000304, -.0001820, -.0017702, -.0019072, .3345544, + -.2231271}, + {.0000082, .0000476, .0004272, .0003368, -.0027194, + .6723950}, + {-.0000046, -.0000267, -.0002371, -.0001744, .0013289, + .4428469}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{49.831272, 29.252859, 25.247558, 19.914715, + 15.733819, 11.166918, + 6.703596, 5.617816, 2.408498, 1.640987}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {.0182506, -.0063976, .0033056, -.0013716}, + {.8181224, -.3992170, .1830785, -.0638256}, + {.1917130, -.3374234, .2394952, -.1005273}, + {.0086566, -.3805638, .3950785, -.1839208}, + {-.0050404, 1.3368613, -.9908079, .4259839}, + {.0007869, .3555301, -.5075423, .1906235}, + {-.0003688, .0015074, 1.1129261, -.5127085}, + {.0000711, .0009560, .2958506, -.2874084}, + {-.0000157, -.0002001, .0097956, .8606492}, + {.0000064, .0000753, -.0024030, .3611511}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{35.619597, 20.021927, 15.934469, 11.161212, + 9.030128, 5.920706, 3.876835}, + std::vector{3, 3, 4, 4, 4, 4, 4}, + std::vector>{{.0066338, -.0023388}, + {.4398358, -.2045953}, + {.4880190, -.2250791}, + {.1598971, -.1425974}, + {-.0086233, .4642317}, + {.0020821, .6491539}, + {-.0002350, .1281533}}, + std::vector{5, 5}, std::vector{5, 5}), + SlaterTypeAtomicShell(3, + std::vector{17.604838, 10.118322, + 6.763135, 4.400819, + 2.713060, 1.655041}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{.0185309}, + {.1480404}, + {.3037790}, + {.4000376}, + {.2727691}, + {.0745447}}, + std::vector{3}, std::vector{0})})}, + {60, + SlaterTypeAtom( + 60, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Nd + * + * Etot=-9283.882809548 Ekin=9283.882848169 + */ + SlaterTypeAtomicShell( + 0, + std::vector{78.361307, 59.111063, 49.001140, 28.814173, + 26.316115, 15.655808, + 13.516398, 6.921522, 5.627842, 2.762145, + 2.037392, + .850786, .615797}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.0378429, .0111258, -.0044024, .0008100, -.0006654, + .0000452}, + {.9556506, -.3488668, .1581856, -.0729348, .0286086, + -.0073010}, + {.0090421, -.2420985, .1214622, -.0614854, .0229323, + -.0063113}, + {.0016354, 1.0226469, -.5048756, .2482935, -.0943298, + .0252948}, + {-.0010230, .2334393, -.3818831, .1974919, -.0805002, + .0202072}, + {.0009556, .0231393, .4461988, .2320015, -.1296090, + .0409215}, + {-.0008153, -.0131121, .8268196, -1.3485372, .6139224, + -.1708823}, + {.0002690, .0016188, .0446912, 1.0099906, -.3508113, + .0971663}, + {-.0001937, -.0011939, -.0208780, .4064609, -.5932509, + .1681601}, + {.0000488, .0002816, .0029967, .0080325, .9369835, + -.2640111}, + {-.0000294, -.0001597, -.0017147, -.0018486, .3490434, + -.2239823}, + {.0000078, .0000411, .0004069, .0003235, -.0025198, + .6708350}, + {-.0000044, -.0000231, -.0002265, -.0001680, .0012478, + .4418762}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{51.237254, 30.065452, 26.130120, 20.429427, + 15.899519, 11.386007, + 6.861663, 5.735242, 2.462338, 1.673724}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {.0164601, -.0057896, .0030793, -.0012579}, + {.8035708, -.3928941, .1806683, -.0626388}, + {.2083421, -.3100781, .2186397, -.0893607}, + {.0139202, -.3068321, .3457904, -.1580780}, + {-.0096932, 1.2428157, -.9362265, .3934053}, + {.0016627, .3438432, -.4956144, .1872411}, + {-.0005323, .0016777, 1.1195556, -.5150285}, + {.0001241, .0008998, .2923328, -.2798843}, + {-.0000275, -.0001784, .0094955, .8465628}, + {.0000112, .0000665, -.0022809, .3724328}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{36.662542, 20.546525, 16.415952, 11.670571, + 9.170058, 6.047923, 3.955445}, + std::vector{3, 3, 4, 4, 4, 4, 4}, + std::vector>{{.0060074, -.0020978}, + {.4344613, -.2033551}, + {.4832125, -.2257071}, + {.1636239, -.1270196}, + {-.0015963, .4575776}, + {.0016940, .6421118}, + {-.0001440, .1233852}}, + std::vector{5, 5}, std::vector{5, 5}), + SlaterTypeAtomicShell(3, + std::vector{18.028978, 10.369350, + 6.872231, 4.452468, + 2.749827, 1.693471}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{.0188220}, + {.1567141}, + {.3214716}, + {.3974978}, + {.2554202}, + {.0651307}}, + std::vector{4}, std::vector{0})})}, + {61, + SlaterTypeAtom( + 61, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Pm + * + * Etot=-9655.098830139 Ekin=9655.09879353 + */ + SlaterTypeAtomicShell( + 0, + std::vector{79.583280, 60.106967, 49.855683, 29.205148, + 26.715753, 16.060435, + 13.827036, 7.090212, 5.751454, 2.821153, + 2.078318, + .860376, .620681}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.0376526, .0111847, -.0043759, .0007878, -.0006554, + .0000384}, + {.9559125, -.3492519, .1587153, -.0733649, .0286388, + -.0072301}, + {.0089390, -.2422344, .1220530, -.0619522, .0230076, + -.0062736}, + {.0016233, 1.0321402, -.5114229, .2522198, -.0953906, + .0253323}, + {-.0010368, .2232796, -.3828191, .1984142, -.0805159, + .0199607}, + {.0009579, .0220210, .4295021, .2371947, -.1310700, + .0408704}, + {-.0008066, -.0121807, .8492604, -1.3608166, .6163120, + -.1697186}, + {.0002632, .0014615, .0445228, 1.0041199, -.3517813, + .0967379}, + {-.0001882, -.0010782, -.0204945, .4147918, -.5863252, + .1637899}, + {.0000473, .0002550, .0029425, .0079073, .9190020, + -.2546519}, + {-.0000283, -.0001433, -.0016728, -.0017734, .3631372, + -.2247685}, + {.0000075, .0000364, .0003918, .0003072, -.0023696, + .6676054}, + {-.0000042, -.0000205, -.0002186, -.0001598, .0011947, + .4428291}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{52.707402, 30.902387, 26.993566, 20.940024, + 16.041755, 11.552711, + 7.065332, 5.888728, 2.506045, 1.698957}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {.0147527, -.0051943, .0028290, -.0011446}, + {.7884088, -.3862441, .1781089, -.0613855}, + {.2253351, -.2912606, .2021721, -.0809755}, + {.0180510, -.2464740, .3006727, -.1365237}, + {-.0130505, 1.1777153, -.8940152, .3700526}, + {.0025479, .3245239, -.4860081, .1830755}, + {-.0007215, .0011625, 1.1177006, -.5101101}, + {.0001780, .0010222, .3047514, -.2793934}, + {-.0000385, -.0001788, .0096049, .8395816}, + {.0000158, .0000670, -.0023172, .3742202}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{37.170325, 20.912933, 16.725468, 11.821550, + 9.400657, 6.192424, 4.043059}, + std::vector{3, 3, 4, 4, 4, 4, 4}, + std::vector>{{.0060717, -.0021350}, + {.4380676, -.2062821}, + {.4860553, -.2297059}, + {.1587847, -.1275702}, + {-.0044951, .4678161}, + {.0019419, .6400471}, + {-.0001365, .1212457}}, + std::vector{5, 5}, std::vector{5, 5}), + SlaterTypeAtomicShell(3, + std::vector{18.396071, 10.595185, + 7.014692, 4.559395, + 2.824301, 1.742054}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{.0193596}, + {.1648643}, + {.3278102}, + {.3914749}, + {.2477985}, + {.0628556}}, + std::vector{5}, std::vector{0})})}, + {62, + SlaterTypeAtom( + 62, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Sm + * + * Etot=-10034.952404095 Ekin=10034.952363946 + */ + SlaterTypeAtomicShell( + 0, + std::vector{80.553966, 61.076422, 50.677558, 29.587248, + 27.096630, 16.477257, + 14.129532, 7.261204, 5.877176, 2.877709, + 2.119230, + .868757, .624307}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.0387559, .0115616, -.0044441, .0007837, -.0006638, + .0000340}, + {.9551018, -.3502588, .1594399, -.0738288, .0286847, + -.0071665}, + {.0085391, -.2423404, .1227711, -.0624809, .0230812, + -.0062414}, + {.0016798, 1.0428324, -.5188718, .2565352, -.0965237, + .0254052}, + {-.0010909, .2122095, -.3836314, .1991848, -.0804862, + .0197176}, + {.0009905, .0207848, .4172064, .2350371, -.1288094, + .0398236}, + {-.0008191, -.0111736, .8680290, -1.3655623, .6145362, + -.1675405}, + {.0002650, .0013239, .0441635, .9947914, -.3500220, + .0955977}, + {-.0001879, -.0009784, -.0199835, .4263414, -.5809364, + .1600779}, + {.0000471, .0002325, .0028620, .0078087, .9002921, + -.2453857}, + {-.0000281, -.0001298, -.0016202, -.0017186, .3772017, + -.2257178}, + {.0000072, .0000325, .0003727, .0002928, -.0019767, + .6681294}, + {-.0000041, -.0000183, -.0002083, -.0001526, .0010134, + .4401656}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{54.405756, 31.824093, 27.897446, 21.470139, + 16.141744, 11.669037, + 7.244475, 6.017516, 2.554320, 1.728467}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {.0128293, -.0045170, .0025373, -.0010145}, + {.7698796, -.3777737, .1745975, -.0597995}, + {.2458547, -.2770595, .1892418, -.0740265}, + {.0215147, -.1890108, .2602644, -.1167911}, + {-.0153342, 1.1256312, -.8695162, .3530641}, + {.0034048, .2977482, -.4636421, .1747008}, + {-.0009285, .0004111, 1.1226711, -.5093662}, + {.0002346, .0011476, .3081420, -.2753301}, + {-.0000502, -.0001809, .0094603, .8271293}, + {.0000206, .0000676, -.0022605, .3829636}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{38.244436, 21.430627, 17.191602, 12.265523, + 9.551774, 6.314693, 4.118198}, + std::vector{3, 3, 4, 4, 4, 4, 4}, + std::vector>{{.0054904, -.0019121}, + {.4333531, -.2050253}, + {.4830415, -.2309239}, + {.1629644, -.1176802}, + {-.0005188, .4670507}, + {.0017426, .6332190}, + {-.0000812, .1172183}}, + std::vector{5, 5}, std::vector{5, 5}), + SlaterTypeAtomicShell(3, + std::vector{18.738213, 10.788462, + 7.107954, 4.631628, + 2.885482, 1.789754}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{.0200298}, + {.1755422}, + {.3376071}, + {.3829486}, + {.2371633}, + {.0595922}}, + std::vector{6}, std::vector{0})})}, + {63, + SlaterTypeAtom( + 63, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Eu + * + * Etot=-10423.542874688 Ekin=10423.542867402 + */ + SlaterTypeAtomicShell( + 0, + std::vector{81.559162, 62.048937, 51.485471, 29.994154, + 27.481309, 16.892730, + 14.428066, 7.444558, 6.018308, 2.917280, + 2.138866, + .880123, .630366}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.0396890, .0119594, -.0045411, .0007967, -.0006835, + .0000407}, + {.9544307, -.3512656, .1601771, -.0742787, .0287203, + -.0071187}, + {.0081860, -.2428338, .1236103, -.0630478, .0231432, + -.0061940}, + {.0017165, 1.0520637, -.5254346, .2603338, -.0973770, + .0253892}, + {-.0011322, .2032609, -.3855261, .2004215, -.0806542, + .0196043}, + {.0010130, .0193237, .4084007, .2311582, -.1254172, + .0382502}, + {-.0008238, -.0100344, .8832894, -1.3684340, .6111545, + -.1647640}, + {.0002645, .0011419, .0437972, .9726206, -.3401159, + .0916990}, + {-.0001849, -.0008437, -.0193454, .4507848, -.5809316, + .1588445}, + {.0000451, .0001963, .0026807, .0078115, .9022193, + -.2450158}, + {-.0000270, -.0001096, -.0015265, -.0017536, .3687225, + -.2191528}, + {.0000071, .0000280, .0003602, .0003050, -.0022276, + .6585999}, + {-.0000040, -.0000157, -.0002005, -.0001583, .0011189, + .4488125}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{55.791864, 32.553763, 28.575313, 21.951895, + 16.334643, 11.814935, + 7.399224, 6.128648, 2.600679, 1.754749}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {-.0117778, -.0041233, .0023670, -.0009353}, + {-.7617137, -.3747002, .1735450, -.0590199}, + {-.2549446, -.2722306, .1859051, -.0714562}, + {-.0223334, -.1611394, .2449422, -.1080914}, + {.0155142, 1.1079101, -.8751312, .3491886}, + {-.0036625, .2797576, -.4421369, .1669613}, + {.0010064, -.0000781, 1.1289997, -.5100191}, + {-.0002539, .0012103, .3050669, -.2681361}, + {.0000541, -.0001777, .0091511, .8166134}, + {-.0000221, .0000658, -.0021527, .3902818}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{39.027658, 21.857710, 17.561048, 12.522999, + 9.746916, 6.446731, 4.199686}, + std::vector{3, 3, 4, 4, 4, 4, 4}, + std::vector>{{.0052766, -.0018367}, + {.4336767, -.2060677}, + {.4838806, -.2337758}, + {.1616225, -.1135126}, + {-.0008665, .4720152}, + {.0018418, .6290323}, + {-.0000649, .1150725}}, + std::vector{5, 5}, std::vector{5, 5}), + SlaterTypeAtomicShell(3, + std::vector{19.096807, 11.001211, + 7.210563, 4.694780, + 2.936420, 1.834357}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{.0205530}, + {.1846057}, + {.3482363}, + {.3767843}, + {.2258755}, + {.0551175}}, + std::vector{7}, std::vector{0})})}, + {64, + SlaterTypeAtom( + 64, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Gd + * + * Etot=-10820.661019091 Ekin=10820.661050178 + */ + SlaterTypeAtomicShell( + 0, + std::vector{82.305311, 62.993249, 52.253869, 30.386501, + 27.824867, 17.377886, + 14.723820, 7.512262, 6.078866, 3.063994, + 2.257096, + .960339, .672792}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.0420691, .0127455, -.0047526, .0008158, -.0006954, + .0000720}, + {.9525147, -.3529691, .1611296, -.0749927, .0296509, + -.0076424}, + {.0075650, -.2433260, .1246522, -.0639987, .0241160, + -.0065899}, + {.0018127, 1.0631018, -.5333925, .2658271, -.1019239, + .0273059}, + {-.0012151, .1928545, -.3878813, .2019952, -.0830467, + .0211034}, + {.0010492, .0173924, .3944648, .2180020, -.1230900, + .0377354}, + {-.0008261, -.0084947, .9061253, -1.3635768, .6247937, + -.1725984}, + {.0002810, .0009599, .0442898, 1.0571236, -.3808640, + .1024853}, + {-.0002049, -.0007538, -.0207889, .3667872, -.5910739, + .1735755}, + {.0000547, .0001965, .0032025, .0076058, .9236428, + -.2672035}, + {-.0000322, -.0001073, -.0017757, -.0015560, .3786176, + -.2292665}, + {.0000079, .0000255, .0003860, .0002614, -.0009589, + .6108239}, + {-.0000042, -.0000134, -.0002006, -.0001249, .0005687, + .5067429}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{57.230537, 33.299220, 29.261658, 22.463074, + 16.519189, 11.855231, + 7.661230, 6.362660, 2.703895, 1.822405}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {-.0107638, -.0037609, .0021707, -.0008905}, + {-.7530522, -.3712357, .1731237, -.0607787}, + {-.2644268, -.2695431, .1816029, -.0726016}, + {-.0232697, -.1395232, .2230787, -.1059017}, + {.0156807, 1.1051456, -.8724022, .3667072}, + {-.0040411, .2563903, -.4477478, .1675361}, + {.0012300, -.0029274, 1.1346508, -.5211082}, + {-.0003029, .0017308, .3269394, -.3039613}, + {.0000604, -.0002516, .0093536, .8732748}, + {-.0000245, .0000884, -.0021750, .3499930}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{39.152619, 21.988128, 17.542793, 11.762997, + 9.278723, 6.234138, 3.901196, 2.198174, + 1.221245}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0058312, -.0022044, .0007132}, + {.4511434, -.2162180, .0525862}, + {.5051879, -.2541038, .0679004}, + {.1405776, -.0324071, -.0155780}, + {-.0234851, .5331148, -.1157790}, + {.0048487, .5676620, -.2227439}, + {-.0008887, .0610118, .1736178}, + {.0002546, -.0017668, .6154078}, + {-.0000519, .0005846, .4040166}}, + std::vector{5, 5, 1}, std::vector{5, 5, 0}), + SlaterTypeAtomicShell(3, + std::vector{19.447696, 11.191024, + 7.273950, 4.772530, + 3.057018, 1.968402}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{.0218561}, + {.2029585}, + {.3742865}, + {.3664927}, + {.1923501}, + {.0339587}}, + std::vector{7}, std::vector{0})})}, + {65, + SlaterTypeAtom( + 65, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Tb + * + * Etot=-11226.568217318 Ekin=11226.568261475 + */ + SlaterTypeAtomicShell( + 0, + std::vector{82.955621, 63.922571, 53.013606, 30.826568, + 28.227966, 17.761599, + 15.016489, 7.765122, 6.248189, 3.045055, + 2.229203, + .897151, .638579}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.0452054, .0136258, -.0050593, .0009068, -.0007520, + .0000358}, + {.9499453, -.3548982, .1622609, -.0753986, .0289568, + -.0070193}, + {.0067962, -.2438222, .1254358, -.0643232, .0234413, + -.0061792}, + {.0019517, 1.0702648, -.5386782, .2681317, -.0995665, + .0255178}, + {-.0013129, .1867396, -.3907340, .2034375, -.0812468, + .0192677}, + {.0011244, .0163019, .3943828, .2148288, -.1166801, + .0352488}, + {-.0008721, -.0077514, .9117981, -1.3650382, .6043303, + -.1598223}, + {.0002783, .0008069, .0428487, .9739416, -.3466537, + .0922544}, + {-.0001927, -.0006163, -.0184814, .4528382, -.5667808, + .1509373}, + {.0000474, .0001480, .0026016, .0076038, .8621931, + -.2266379}, + {-.0000278, -.0000800, -.0014516, -.0015951, .4046273, + -.2229462}, + {.0000071, .0000197, .0003282, .0002707, -.0015104, + .6582115}, + {-.0000040, -.0000111, -.0001840, -.0001415, .0008117, + .4448412}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{58.126052, 33.821695, 29.746277, 22.877678, + 16.799271, 12.072159, + 7.731577, 6.372903, 2.702424, 1.813396}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {-.0106348, -.0036890, .0021731, -.0008451}, + {-.7549762, -.3733774, .1737835, -.0585001}, + {-.2623843, -.2685920, .1845775, -.0693617}, + {-.0224033, -.1312788, .2302509, -.0989059}, + {.0148464, 1.1033909, -.9025598, .3513294}, + {-.0037819, .2498091, -.4113325, .1567666}, + {.0011143, -.0021355, 1.1412611, -.5125455}, + {-.0002743, .0015753, .3045854, -.2594673}, + {.0000575, -.0002137, .0088570, .7981467}, + {-.0000232, .0000794, -.0020157, .4043243}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{40.387469, 22.687984, 18.290794, 13.044187, + 10.138627, 6.712861, 4.356704}, + std::vector{3, 3, 4, 4, 4, 4, 4}, + std::vector>{{.0050433, -.0017594}, + {.4351764, -.2086718}, + {.4843027, -.2387275}, + {.1588657, -.1056786}, + {-.0012129, .4812813}, + {.0019648, .6223791}, + {-.0000206, .1096804}}, + std::vector{5, 5}, std::vector{5, 5}), + SlaterTypeAtomicShell(3, + std::vector{19.867646, 11.479325, + 7.441491, 4.767002, + 2.941008, 1.819700}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{.0209293}, + {.1976790}, + {.3669672}, + {.3710036}, + {.2112048}, + {.0497230}}, + std::vector{7}, std::vector{2})})}, + {66, + SlaterTypeAtom( + 66, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Dy + * + * Etot=-11641.452434124 Ekin=11641.452478555 + */ + SlaterTypeAtomicShell( + 0, + std::vector{84.058350, 64.905516, 53.852289, 31.254498, + 28.652782, 18.158666, + 15.320686, 7.950956, 6.399325, 3.084138, + 2.248827, + 0.909579, + 0.645319}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0456124, 0.0138031, -0.0051222, 0.0009207, -0.0007742, + 0.0000434}, + {0.9496808, -0.3554674, 0.1628540, -0.0757814, 0.0290014, + -0.0069760}, + {0.0065964, -0.2440576, 0.1258387, -0.0646217, 0.0234188, + -0.0061130}, + {0.0019682, 1.0763439, -0.5428898, 0.2706353, -0.1000013, + 0.0253974}, + {-0.0013408, 0.1804221, -0.3929768, 0.2048257, -0.0815748, + 0.0192024}, + {0.0011406, 0.0159297, 0.3862794, 0.2174741, -0.1164825, + 0.0346744}, + {-0.0008745, -0.0074477, 0.9245936, -1.3728822, 0.6039473, + -0.1580676}, + {0.0002767, 0.0007724, 0.0431967, 0.9482582, -0.3328408, + 0.0875092}, + {-0.0001893, -0.0005872, -0.0183353, 0.4800065, -0.5720507, + 0.1512232}, + {0.0000450, 0.0001371, 0.0024917, 0.0078998, 0.8671143, + -0.2273023}, + {-0.0000266, -0.0000745, -0.0014010, -0.0017609, 0.3940960, + -0.2162505}, + {0.0000069, 0.0000188, 0.0003255, 0.0003075, -0.0017677, + 0.6464777}, + {-0.0000039, -0.0000106, -0.0001816, -0.0001606, 0.0009200, + 0.4559743}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{59.112075, 34.352966, 30.233389, 23.326779, + 17.106021, + 12.284446, 7.875620, 6.482252, 2.749806, + 1.839803}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {-0.0104042, -0.0036024, 0.0021261, -0.0008202}, + {-0.7565815, -0.3751913, 0.1750186, -0.0585701}, + {-0.2607540, -0.2694833, 0.1867129, -0.0694616}, + {-0.0214832, -0.1283118, 0.2316143, -0.0976878}, + {0.0138536, 1.1055833, -0.9162493, 0.3520368}, + {-0.0035127, 0.2464471, -0.4015155, 0.1541107}, + {0.0010424, -0.0022252, 1.1447599, -0.5132046}, + {-0.0002533, 0.0015820, 0.3002177, -0.2526782}, + {0.0000528, -0.0002079, 0.0086526, 0.7902752}, + {-0.0000212, 0.0000770, -0.0019415, 0.4098413}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{41.304364, 23.145620, 18.693305, 13.360685, + 10.318990, 6.838979, 4.431722}, + std::vector{3, 3, 4, 4, 4, 4, 4}, + std::vector>{{0.0047386, -0.0016462}, + {0.4338284, -0.2087639}, + {0.4838213, -0.2407385}, + {0.1597852, -0.1008913}, + {-0.0004311, 0.4844709}, + {0.0019629, 0.6180159}, + {0.0000036, 0.1070867}}, + std::vector{5, 5}, std::vector{5, 5}), + SlaterTypeAtomicShell( + 3, + std::vector{20.228223, 11.715340, 7.580714, 4.847854, + 2.987440, 1.843671}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{0.0212461}, + {0.2033083}, + {0.3708166}, + {0.3668227}, + {0.2073854}, + {0.0494468}}, + std::vector{7}, std::vector{3})})}, + {67, + SlaterTypeAtom( + 67, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ho + * + * Etot=-12065.289636642 Ekin=12065.289643677 + */ + SlaterTypeAtomicShell( + 0, + std::vector{84.799047, 65.843872, 54.615194, 31.642320, + 28.972112, 18.655894, + 15.595011, 8.081194, 6.468844, 3.164079, + 2.308228, + .914799, .647160}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.0483583, .0146698, -.0053234, .0009448, -.0007785, + .0000274}, + {.9473867, -.3572651, .1637502, -.0762302, .0290376, + -.0069061}, + {.0059912, -.2445157, .1269166, -.0653208, .0236160, + -.0061358}, + {.0020644, 1.0873835, -.5509785, .2751828, -.1013500, + .0255711}, + {-.0014304, .1700867, -.3967369, .2066239, -.0817966, + .0189805}, + {.0011756, .0140956, .3865806, .1935223, -.1057265, + .0317524}, + {-.0008685, -.0060929, .9349763, -1.3552079, .5939760, + -.1543042}, + {.0002780, .0005810, .0415528, .9751924, -.3528306, + .0925957}, + {-.0001905, -.0004634, -.0174159, .4539978, -.5509131, + .1434569}, + {.0000472, .0001153, .0024777, .0072734, .8306542, + -.2126818}, + {-.0000272, -.0000605, -.0013585, -.0014130, .4313372, + -.2242576}, + {.0000068, .0000146, .0002998, .0002387, -.0009608, + .6537366}, + {-.0000039, -.0000083, -.0001686, -.0001250, .0005702, + .4460854}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{60.023728, 34.882305, 30.725141, 23.756830, + 17.381020, 12.417609, + 8.055475, 6.614935, 2.795860, 1.865851}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {-.0102617, -.0035312, .0021014, -.0008060}, + {-.7580560, -.3769851, .1761713, -.0586073}, + {-.2591686, -.2691004, .1878514, -.0694273}, + {-.0208891, -.1227144, .2306072, -.0965567}, + {.0132584, 1.1111100, -.9323641, .3557015}, + {-.0034159, .2370956, -.3936912, .1506828}, + {.0010577, -.0035498, 1.1471586, -.5109746}, + {-.0002506, .0018335, .3051253, -.2509516}, + {.0000515, -.0002393, .0086517, .7824373}, + {-.0000207, .0000896, -.0019296, .4148456}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{42.149351, 23.588381, 19.082168, 13.653646, + 10.485149, 6.956310, 4.500166}, + std::vector{3, 3, 4, 4, 4, 4, 4}, + std::vector>{{.0045106, -.0015664}, + {.4332153, -.2091486}, + {.4836694, -.2429797}, + {.1599460, -.0949831}, + {-.0000752, .4890742}, + {.0019829, .6125045}, + {.0000215, .1037768}}, + std::vector{5, 5}, std::vector{5, 5}), + SlaterTypeAtomicShell(3, + std::vector{20.613942, 11.971861, + 7.727813, 4.914573, + 3.010806, 1.850632}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{.0213636}, + {.2073761}, + {.3760613}, + {.3657866}, + {.2027725}, + {.0472901}}, + std::vector{7}, std::vector{4})})}, + {68, + SlaterTypeAtom( + 68, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Er + * + * Etot=-12498.152612131 Ekin=12498.152587436 + */ + SlaterTypeAtomicShell( + 0, + std::vector{85.931072, 66.831633, 55.449578, 32.064174, + 29.377976, 19.035249, + 15.883516, 8.283918, 6.636024, 3.191019, + 2.316595, + .928801, .654626}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.0485327, .0148697, -.0053451, .0009742, -.0008132, + .0000424}, + {.9473026, -.3578143, .1642338, -.0765923, .0290884, + -.0068744}, + {.0058697, -.2448440, .1274811, -.0656094, .0235773, + -.0060613}, + {.0020520, 1.0938547, -.5556567, .2777018, -.1017614, + .0254395}, + {-.0014402, .1634661, -.3991710, .2085325, -.0824307, + .0190296}, + {.0011818, .0137503, .3885230, .1902680, -.1029788, + .0305394}, + {-.0008654, -.0058781, .9384419, -1.3586755, .5916649, + -.1521397}, + {.0002750, .0005687, .0416494, .9392049, -.3328291, + .0861686}, + {-.0001851, -.0004488, -.0170165, .4924208, -.5615885, + .1455416}, + {.0000437, .0001073, .0022935, .0076897, .8476603, + -.2177604}, + {-.0000256, -.0000571, -.0012783, -.0016570, .4077025, + -.2139872}, + {.0000066, .0000144, .0002947, .0002905, -.0015197, + .6387876}, + {-.0000037, -.0000081, -.0001643, -.0001516, .0008116, + .4611723}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{61.043988, 35.420505, 31.217644, 24.193456, + 17.664179, 12.614001, + 8.181173, 6.710377, 2.843177, 1.891215}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {-.0100085, -.0034223, .0020480, -.0007816}, + {-.7592956, -.3785849, .1772395, -.0586251}, + {-.2579810, -.2686831, .1892615, -.0692608}, + {-.0201252, -.1158590, .2303926, -.0947614}, + {.0124806, 1.1102095, -.9471917, .3567340}, + {-.0032226, .2316312, -.3773797, .1459313}, + {.0010046, -.0035060, 1.1517595, -.5129247}, + {-.0002378, .0017996, .2965331, -.2426016}, + {.0000490, -.0002289, .0083375, .7757857}, + {-.0000195, .0000850, -.0018204, .4197790}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{42.909407, 24.019173, 19.467034, 13.956931, + 10.665832, 7.079897, 4.572507}, + std::vector{3, 3, 4, 4, 4, 4, 4}, + std::vector>{{.0043587, -.0015138}, + {.4330911, -.2097478}, + {.4827766, -.2446104}, + {.1599957, -.0905378}, + {.0005929, .4925467}, + {.0019566, .6084119}, + {.0000476, .1013647}}, + std::vector{5, 5}, std::vector{5, 5}), + SlaterTypeAtomicShell(3, + std::vector{21.070163, 12.313465, + 7.999007, 5.097240, + 3.114795, 1.896657}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{.0209572}, + {.2040170}, + {.3705399}, + {.3674417}, + {.2081652}, + {.0511807}}, + std::vector{7}, std::vector{5})})}, + {69, + SlaterTypeAtom( + 69, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Tm + * + * Etot=-12940.174228351 Ekin=12940.174228651 + */ + SlaterTypeAtomicShell( + 0, + std::vector{86.510536, 67.746514, 56.182403, 32.500079, + 29.732223, 19.530983, + 16.170154, 8.413489, 6.712172, 3.262439, + 2.366025, + 0.935103, + 0.657290}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0525804, 0.0160166, -0.0057355, 0.0010537, -0.0008459, + 0.0000341}, + {0.9438281, -0.3600923, 0.1654252, -0.0771179, 0.0291599, + -0.0068199}, + {0.0050971, -0.2454348, 0.1283859, -0.0662482, 0.0237378, + -0.0060733}, + {0.0021914, 1.1014411, -0.5613504, 0.2810609, -0.1026282, + 0.0254939}, + {-0.0015530, 0.1573033, -0.4044470, 0.2107338, -0.0827698, + 0.0188759}, + {0.0012376, 0.0122290, 0.3848124, 0.1755639, -0.0962917, + 0.0286524}, + {-0.0008732, -0.0048104, 0.9515652, -1.3483489, 0.5847885, + -0.1492318}, + {0.0002784, 0.0004004, 0.0406966, 0.9606634, -0.3483497, + 0.0898065}, + {-0.0001877, -0.0003404, -0.0165209, 0.4708714, -0.5433794, + 0.1391390}, + {0.0000456, 0.0000863, 0.0023078, 0.0072091, 0.8214232, + -0.2074243}, + {-0.0000262, -0.0000443, -0.0012604, -0.0013995, 0.4339192, + -0.2185653}, + {0.0000066, 0.0000108, 0.0002816, 0.0002416, -0.0010068, + 0.6423859}, + {-0.0000037, -0.0000061, -0.0001578, -0.0001263, 0.0005962, + 0.4555841}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{62.010689, 35.956011, 31.711451, 24.625796, + 17.939410, + 12.772710, 8.329778, 6.821091, 2.888972, + 1.916143}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {-0.0098169, -0.0033363, 0.0020084, -0.0007630}, + {-0.7605188, -0.3801560, 0.1782536, -0.0586071}, + {-0.2567408, -0.2680982, 0.1902134, -0.0690668}, + {-0.0194750, -0.1091917, 0.2289664, -0.0931514}, + {0.0118209, 1.1116932, -0.9612153, 0.3587369}, + {-0.0030762, 0.2243828, -0.3646879, 0.1414263}, + {0.0009821, -0.0041181, 1.1548834, -0.5123905}, + {-0.0002295, 0.0018951, 0.2942109, -0.2375736}, + {0.0000469, -0.0002376, 0.0081770, 0.7686428}, + {-0.0000186, 0.0000881, -0.0017617, 0.4247497}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{43.554777, 24.422389, 19.822464, 14.199502, + 10.868032, 7.213810, 4.653229}, + std::vector{3, 3, 4, 4, 4, 4, 4}, + std::vector>{{0.0042963, -0.0014923}, + {0.4343149, -0.2109784}, + {0.4830166, -0.2465645}, + {0.1584186, -0.0872883}, + {0.0001377, 0.4951290}, + {0.0020536, 0.6061138}, + {0.0000566, 0.1004010}}, + std::vector{5, 5}, std::vector{5, 5}), + SlaterTypeAtomicShell( + 3, + std::vector{21.379996, 12.494944, 8.057008, 5.103958, + 3.112255, 1.898043}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{0.0215569}, + {0.2134226}, + {0.3801615}, + {0.3618109}, + {0.1988927}, + {0.0477029}}, + std::vector{7}, std::vector{6})})}, + {70, + SlaterTypeAtom( + 70, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Yb + * + * Etot=-13391.456011419 Ekin=13391.456004461 + */ + SlaterTypeAtomicShell( + 0, + std::vector{87.352555, 68.693248, 56.955480, 32.933882, + 30.102689, 19.971201, + 16.452439, 8.583422, 6.835797, 3.307811, + 2.392500, + 0.943977, + 0.661442}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0549290, 0.0167699, -0.0059576, 0.0011190, -0.0008872, + 0.0000427}, + {0.9418238, -0.3616179, 0.1662702, -0.0775525, 0.0292132, + -0.0067844}, + {0.0046308, -0.2459661, 0.1291897, -0.0667207, 0.0237863, + -0.0060366}, + {0.0022641, 1.1081762, -0.5664495, 0.2838694, -0.1031639, + 0.0254316}, + {-0.0016239, 0.1514344, -0.4090233, 0.2131653, -0.0833987, + 0.0188934}, + {0.0012787, 0.0112489, 0.3872147, 0.1647104, -0.0907385, + 0.0268814}, + {-0.0008808, -0.0041856, 0.9572081, -1.3432210, 0.5792017, + -0.1465111}, + {0.0002803, 0.0003093, 0.0401699, 0.9508381, -0.3444946, + 0.0879407}, + {-0.0001872, -0.0002793, -0.0159956, 0.4818862, -0.5405242, + 0.1375085}, + {0.0000450, 0.0000720, 0.0022075, 0.0071813, 0.8180796, + -0.2055766}, + {-0.0000259, -0.0000364, -0.0012057, -0.0014008, 0.4334979, + -0.2151780}, + {0.0000065, 0.0000090, 0.0002710, 0.0002435, -0.0009986, + 0.6397761}, + {-0.0000037, -0.0000051, -0.0001517, -0.0001272, 0.0005900, + 0.4572937}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{63.020058, 36.488320, 32.197498, 25.055410, + 18.221343, + 12.943284, 8.468270, 6.924058, 2.933562, + 1.939912}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {-0.0095943, -0.0032402, 0.0019622, -0.0007424}, + {-0.7619618, -0.3817906, 0.1792671, -0.0585690}, + {-0.2553492, -0.2678048, 0.1914424, -0.0689512}, + {-0.0186672, -0.1033437, 0.2283450, -0.0917991}, + {0.0110206, 1.1127560, -0.9749620, 0.3604070}, + {-0.0028627, 0.2185524, -0.3511139, 0.1366692}, + {0.0009302, -0.0045317, 1.1577139, -0.5118509}, + {-0.0002145, 0.0019558, 0.2899645, -0.2316146}, + {0.0000436, -0.0002431, 0.0079605, 0.7618048}, + {-0.0000172, 0.0000900, -0.0016886, 0.4294879}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{44.380596, 24.846977, 20.192372, 14.457411, + 11.032791, 7.328845, 4.721620}, + std::vector{3, 3, 4, 4, 4, 4, 4}, + std::vector>{{0.0041230, -0.0014343}, + {0.4346080, -0.2116265}, + {0.4834056, -0.2488589}, + {0.1576035, -0.0811826}, + {-0.0000537, 0.4992367}, + {0.0021169, 0.6007440}, + {0.0000638, 0.0979458}}, + std::vector{5, 5}, std::vector{5, 5}), + SlaterTypeAtomicShell( + 3, + std::vector{21.813503, 12.812141, 8.292375, 5.253542, + 3.193592, 1.935523}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{0.0212805}, + {0.2118029}, + {0.3779314}, + {0.3633646}, + {0.2009939}, + {0.0489053}}, + std::vector{7}, std::vector{7})})}, + {71, + SlaterTypeAtom( + 71, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Lu + * + * Etot=-13851.807781166 Ekin=13851.807792702 + */ + SlaterTypeAtomicShell( + 0, + std::vector{88.158050, 69.634798, 57.735491, 33.352021, + 30.451377, 20.515313, + 16.747706, 8.641112, 6.885200, 3.414551, + 2.490551, + 1.042682, + 0.714282}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0576387, 0.0175358, -0.0061864, 0.0011281, -0.0008980, + 0.0001001}, + {0.9394633, -0.3631523, 0.1671104, -0.0780593, 0.0300289, + -0.0074363}, + {0.0041575, -0.2462672, 0.1298612, -0.0673942, 0.0246178, + -0.0064745}, + {0.0023438, 1.1156124, -0.5718910, 0.2877386, -0.1070141, + 0.0275966}, + {-0.0017115, 0.1444666, -0.4147604, 0.2154299, -0.0859171, + 0.0209398}, + {0.0013103, 0.0103281, 0.3794722, 0.1527775, -0.0878742, + 0.0262656}, + {-0.0008633, -0.0035161, 0.9751955, -1.3356485, 0.5894331, + -0.1556477}, + {0.0002871, 0.0002214, 0.0404550, 1.0165279, -0.3795159, + 0.0986737}, + {-0.0001989, -0.0002304, -0.0170584, 0.4144969, -0.5440145, + 0.1517480}, + {0.0000527, 0.0000694, 0.0026226, 0.0065050, 0.8646575, + -0.2360099}, + {-0.0000308, -0.0000355, -0.0014475, -0.0011621, 0.4084402, + -0.2254036}, + {0.0000075, 0.0000084, 0.0003134, 0.0001953, -0.0001496, + 0.5962871}, + {-0.0000039, -0.0000044, -0.0001612, -0.0000910, 0.0002725, + 0.5160913}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{63.903538, 37.008976, 32.687216, 25.543805, + 18.549954, + 13.120080, 8.701682, 7.137705, 3.013129, + 2.003340}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {-0.0095090, -0.0032247, 0.0019176, -0.0007453}, + {-0.7636049, -0.3834107, 0.1808822, -0.0609848}, + {-0.2534685, -0.2696530, 0.1919663, -0.0719194}, + {-0.0182926, -0.1052442, 0.2230951, -0.0950623}, + {0.0105918, 1.1188188, -0.9702328, 0.3755839}, + {-0.0028147, 0.2181627, -0.3707397, 0.1434042}, + {0.0009634, -0.0060900, 1.1592111, -0.5233215}, + {-0.0002176, 0.0022206, 0.3057180, -0.2583804}, + {0.0000424, -0.0002813, 0.0080667, 0.8252859}, + {-0.0000170, 0.0001016, -0.0017811, 0.3776873}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{36.177588, 22.585179, 18.486867, 11.757966, + 8.137374, 5.658663, 3.305766, 1.885996, + 1.068929}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {0.0231651, -0.0098965, 0.0018859}, + {0.5665592, -0.2801740, 0.0567396}, + {0.4308225, -0.2340335, 0.0477682}, + {0.0576575, 0.3727748, -0.0887625}, + {-0.0106848, 0.6030118, -0.1436141}, + {0.0040573, 0.1974776, -0.0376242}, + {-0.0008520, 0.0070434, 0.3235841}, + {0.0003061, -0.0003280, 0.5505619}, + {-0.0000919, 0.0001115, 0.3110526}}, + std::vector{5, 5, 1}, std::vector{5, 5, 0}), + SlaterTypeAtomicShell( + 3, + std::vector{22.312950, 13.203800, 8.660479, 5.596255, + 3.496657, 2.185855}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{0.0210973}, + {0.2095382}, + {0.3716656}, + {0.3644870}, + {0.1974277}, + {0.0408131}}, + std::vector{7}, std::vector{7})})}, + {72, + SlaterTypeAtom( + 72, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Hf + * + * Etot=-14321.249598927 Ekin=14321.249546528 + */ + SlaterTypeAtomicShell( + 0, + std::vector{89.099347, 70.595058, 58.530393, 33.759966, + 30.773278, 21.051322, + 17.029709, 8.701558, 6.910123, 3.575255, + 2.615632, + 1.108804, + 0.745946}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0593139, 0.0181258, -0.0062930, 0.0011268, -0.0008874, + 0.0001295}, + {0.9380112, -0.3643254, 0.1677130, -0.0785363, 0.0307620, + -0.0078179}, + {0.0038582, -0.2466302, 0.1306699, -0.0680805, 0.0254374, + -0.0067590}, + {0.0023776, 1.1234995, -0.5778613, 0.2918173, -0.1108356, + 0.0290275}, + {-0.0017756, 0.1369382, -0.4214634, 0.2185992, -0.0885928, + 0.0222613}, + {0.0013330, 0.0093819, 0.3801780, 0.1371865, -0.0834064, + 0.0249158}, + {-0.0008402, -0.0029128, 0.9864267, -1.3270031, 0.5983667, + -0.1603694}, + {0.0002913, 0.0001369, 0.0402284, 1.0890100, -0.4195729, + 0.1091008}, + {-0.0002098, -0.0001807, -0.0178359, 0.3415474, -0.5495651, + 0.1614450}, + {0.0000614, 0.0000647, 0.0030870, 0.0056986, 0.8698370, + -0.2485256}, + {-0.0000346, -0.0000315, -0.0016332, -0.0006965, 0.4330566, + -0.2348173}, + {0.0000078, 0.0000069, 0.0003241, 0.0001214, 0.0009648, + 0.5762309}, + {-0.0000039, -0.0000034, -0.0001592, -0.0000516, + -0.0001201, 0.5417487}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{64.972139, 37.551689, 33.182576, 26.023296, + 18.862732, + 13.291252, 8.935252, 7.356536, 3.121242, + 2.075235}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {-0.0092422, -0.0031320, 0.0018434, -0.0007320}, + {-0.7645456, -0.3846335, 0.1823390, -0.0631584}, + {-0.2525927, -0.2710027, 0.1923718, -0.0746601}, + {-0.0176393, -0.1042114, 0.2172157, -0.0979404}, + {0.0098567, 1.1221942, -0.9668551, 0.3906723}, + {-0.0026615, 0.2167617, -0.3884827, 0.1478441}, + {0.0009600, -0.0076668, 1.1618042, -0.5318386}, + {-0.0002111, 0.0024633, 0.3203760, -0.2871176}, + {0.0000389, -0.0003136, 0.0082773, 0.8638762}, + {-0.0000156, 0.0001076, -0.0017903, 0.3533917}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{37.087770, 23.120798, 18.932868, 12.064253, + 8.406485, 5.915269, 3.542840, 2.089406, + 1.221170}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {0.0211120, -0.0090204, 0.0019523}, + {0.5594538, -0.2785030, 0.0632842}, + {0.4371224, -0.2399802, 0.0554542}, + {0.0616689, 0.3585662, -0.0978792}, + {-0.0122587, 0.6033008, -0.1583776}, + {0.0047823, 0.2090239, -0.0579027}, + {-0.0010781, 0.0081207, 0.3372681}, + {0.0003847, -0.0004134, 0.5642177}, + {-0.0001112, 0.0001408, 0.2764801}}, + std::vector{5, 5, 2}, std::vector{5, 5, 0}), + SlaterTypeAtomicShell( + 3, + std::vector{22.572535, 13.324140, 8.629242, 5.567960, + 3.525177, 2.245564}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{0.0225000}, + {0.2288594}, + {0.3954364}, + {0.3557229}, + {0.1652271}, + {0.0229193}}, + std::vector{7}, std::vector{7})})}, + {73, + SlaterTypeAtom( + 73, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ta + * + * Etot=-14799.812390171 Ekin=14799.812372155 + */ + SlaterTypeAtomicShell( + 0, + std::vector{90.555103, 71.629551, 59.404889, 34.177342, + 31.149791, 21.516317, + 17.314435, 8.785183, 6.954670, 3.759950, + 2.747928, + 1.161882, + 0.770646}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0567981, 0.0178020, -0.0061247, 0.0011110, -0.0008554, + 0.0001409}, + {0.9403201, -0.3638414, 0.1677265, -0.0788913, 0.0313989, + -0.0080830}, + {0.0041386, -0.2471379, 0.1312004, -0.0684995, 0.0261277, + -0.0069715}, + {0.0022758, 1.1291387, -0.5819079, 0.2947295, -0.1141016, + 0.0300936}, + {-0.0017404, 0.1308367, -0.4266372, 0.2218121, -0.0912585, + 0.0232809}, + {0.0012991, 0.0090526, 0.3815128, 0.1287125, -0.0819476, + 0.0244529}, + {-0.0007993, -0.0026854, 0.9937583, -1.3260955, 0.6100448, + -0.1646856}, + {0.0002883, 0.0001092, 0.0405307, 1.1468343, -0.4503988, + 0.1167050}, + {-0.0002159, -0.0001667, -0.0188737, 0.2841795, -0.5680611, + 0.1729182}, + {0.0000681, 0.0000666, 0.0036098, 0.0054914, 0.8619316, + -0.2544259}, + {-0.0000363, -0.0000304, -0.0017927, -0.0004315, 0.4752824, + -0.2455030}, + {0.0000075, 0.0000062, 0.0003258, 0.0000951, 0.0018234, + 0.5663814}, + {-0.0000037, -0.0000030, -0.0001556, -0.0000385, + -0.0003877, 0.5538834}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{65.874762, 38.086014, 33.684651, 26.517276, + 19.188001, + 13.458863, 9.170764, 7.578027, 3.241023, + 2.154956}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {-0.0091316, -0.0031103, 0.0018059, -0.0007296}, + {-0.7655184, -0.3858427, 0.1838251, -0.0652326}, + {-0.2514418, -0.2728045, 0.1931644, -0.0772562}, + {-0.0173825, -0.1056497, 0.2130961, -0.1005102}, + {0.0095100, 1.1275494, -0.9648948, 0.4040978}, + {-0.0026350, 0.2166180, -0.4084622, 0.1537052}, + {0.0010025, -0.0096886, 1.1666177, -0.5401288}, + {-0.0002177, 0.0027781, 0.3341146, -0.3158948}, + {0.0000384, -0.0003580, 0.0086087, 0.8898631}, + {-0.0000153, 0.0001168, -0.0017971, 0.3423313}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{37.575996, 23.498893, 19.288357, 12.337771, + 8.617462, 6.109997, 3.734351, 2.242696, + 1.328980}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {0.0211239, -0.0090616, 0.0021282}, + {0.5597205, -0.2808052, 0.0689308}, + {0.4353746, -0.2418178, 0.0606280}, + {0.0629273, 0.3538458, -0.1056734}, + {-0.0127969, 0.6079660, -0.1711138}, + {0.0051271, 0.2086217, -0.0713431}, + {-0.0012124, 0.0082707, 0.3548692}, + {0.0004205, -0.0003994, 0.5700377}, + {-0.0001175, 0.0001384, 0.2540052}}, + std::vector{5, 5, 3}, std::vector{5, 5, 0}), + SlaterTypeAtomicShell( + 3, + std::vector{23.099473, 13.699995, 8.927752, 5.810732, + 3.709864, 2.355401}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{0.0220510}, + {0.2279771}, + {0.3971811}, + {0.3598951}, + {0.1554254}, + {0.0165094}}, + std::vector{7}, std::vector{7})})}, + {74, + SlaterTypeAtom( + 74, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for W + * + * Etot=-15287.546162469 Ekin=15287.546102582 + */ + SlaterTypeAtomicShell( + 0, + std::vector{91.755953, 72.626980, 60.237715, 34.604318, + 31.511899, 21.938006, + 17.586218, 8.892417, 7.033853, 3.956290, + 2.878493, + 1.206903, + 0.791160}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0563746, 0.0179315, -0.0060883, 0.0011494, -0.0008679, + 0.0001551}, + {0.9407545, -0.3641739, 0.1680118, -0.0793836, 0.0320888, + -0.0083004}, + {0.0041240, -0.2476125, 0.1318742, -0.0689624, 0.0267751, + -0.0071409}, + {0.0022443, 1.1346802, -0.5862267, 0.2977056, -0.1172269, + 0.0309572}, + {-0.0017492, 0.1254240, -0.4322737, 0.2259587, -0.0944222, + 0.0242500}, + {0.0013089, 0.0085821, 0.3903929, 0.1180749, -0.0790656, + 0.0235910}, + {-0.0007912, -0.0024650, 0.9939518, -1.3257672, 0.6209382, + -0.1679155}, + {0.0002976, 0.0000847, 0.0408103, 1.1897745, -0.4689246, + 0.1202830}, + {-0.0002311, -0.0001547, -0.0198406, 0.2430628, -0.6005327, + 0.1874570}, + {0.0000761, 0.0000671, 0.0040284, 0.0059449, 0.8520441, + -0.2581941}, + {-0.0000379, -0.0000283, -0.0018574, -0.0003658, 0.5216925, + -0.2551460}, + {0.0000073, 0.0000055, 0.0003118, 0.0001010, 0.0024821, + 0.5606967}, + {-0.0000035, -0.0000026, -0.0001464, -0.0000408, + -0.0005842, 0.5601529}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{66.950836, 38.643624, 34.200713, 27.033162, + 19.511957, + 13.606262, 9.466379, 7.833344, 3.362330, + 2.236298}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {-0.0088709, -0.0030309, 0.0017307, -0.0007074}, + {-0.7656930, -0.3865866, 0.1851489, -0.0671632}, + {-0.2512816, -0.2747749, 0.1931407, -0.0793745}, + {-0.0170537, -0.1065712, 0.2057719, -0.1015169}, + {0.0090132, 1.1323161, -0.9560905, 0.4142291}, + {-0.0025931, 0.2171661, -0.4433922, 0.1641555}, + {0.0010549, -0.0127777, 1.1720459, -0.5438365}, + {-0.0002184, 0.0032033, 0.3598858, -0.3508431}, + {0.0000360, -0.0004092, 0.0092493, 0.9098035}, + {-0.0000145, 0.0001284, -0.0018751, 0.3360113}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{38.504169, 24.042791, 19.742726, 12.667783, + 8.915037, 6.384653, 3.919845, 2.382645, + 1.423574}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {0.0192155, -0.0082510, 0.0020672}, + {0.5523440, -0.2789670, 0.0726445}, + {0.4415082, -0.2479188, 0.0662618}, + {0.0672031, 0.3360111, -0.1081430}, + {-0.0142263, 0.6086477, -0.1802547}, + {0.0056715, 0.2234136, -0.0888698}, + {-0.0013207, 0.0094148, 0.3701479}, + {0.0004539, -0.0005802, 0.5737241}, + {-0.0001242, 0.0001644, 0.2386444}}, + std::vector{5, 5, 4}, std::vector{5, 5, 0}), + SlaterTypeAtomicShell( + 3, + std::vector{23.482851, 13.966058, 9.123084, 6.021852, + 3.920505, 2.515460}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{0.0224768}, + {0.2342310}, + {0.4001271}, + {0.3529661}, + {0.1452384}, + {0.0142784}}, + std::vector{7}, std::vector{7})})}, + {75, + SlaterTypeAtom( + 75, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Re + * + * Etot=-15784.532983147 Ekin=15784.533014053 + */ + SlaterTypeAtomicShell( + 0, + std::vector{92.339350, 73.536027, 60.962814, 35.060807, + 31.839262, 22.365935, + 17.850392, 9.008373, 7.134456, 4.172463, + 3.011416, + 1.244577, + .807746}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.0608749, .0192109, -.0064404, .0012762, -.0009445, + .0001750}, + {.9367511, -.3665220, .1690527, -.0801299, .0328811, + -.0084767}, + {.0034534, -.2481520, .1328665, -.0696831, .0274705, + -.0072893}, + {.0023651, 1.1399561, -.5909589, .3010568, -.1203448, + .0316391}, + {-.0018646, .1219206, -.4403300, .2312138, -.0980775, + .0251350}, + {.0014001, .0074216, .4040010, .1045431, -.0743190, + .0222123}, + {-.0008264, -.0019718, .9915362, -1.3244010, .6301334, + -.1697214}, + {.0003256, -.0000052, .0410669, 1.2274202, -.4796200, + .1209492}, + {-.0002623, -.0000924, -.0208435, .2074168, -.6433998, + .2037938}, + {.0000883, .0000505, .0043834, .0071896, .8367429, + -.2580699}, + {-.0000405, -.0000182, -.0018423, -.0004726, .5769620, + -.2655703}, + {.0000073, .0000034, .0002864, .0001308, .0031160, + .5556794}, + {-.0000035, -.0000016, -.0001334, -.0000543, -.0007880, + .5641748}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{67.926990, 39.178277, 34.698572, 27.543233, + 19.862335, 13.806206, + 9.729731, 8.070798, 3.490619, 2.324200}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {.0087133, -.0029910, .0016831, -.0006958}, + {.7667356, -.3877729, .1866740, -.0690519}, + {.2501406, -.2774777, .1943937, -.0817402}, + {.0167272, -.1104203, .2026724, -.1032476}, + {-.0086089, 1.1371397, -.9504868, .4231178}, + {.0025370, .2211445, -.4736898, .1743824}, + {-.0010798, -.0152577, 1.1779038, -.5488668}, + {.0002179, .0035462, .3778104, -.3813638}, + {-.0000341, -.0004565, .0098565, .9217272}, + {.0000138, .0001373, -.0019205, .3380931}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{40.024199, 24.780256, 20.314071, 13.074404, + 9.341177, 6.767067, 4.115949, 2.531393, + 1.525586}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0154979, -.0066257, .0017658}, + {.5364331, -.2724478, .0744329}, + {.4555213, -.2581266, .0728879}, + {.0756556, .3004991, -.1042631}, + {-.0169360, .5999957, -.1833925}, + {.0064777, .2622232, -.1152684}, + {-.0014048, .0120350, .3770492}, + {.0004941, -.0011158, .5791345}, + {-.0001329, .0001970, .2292808}}, + std::vector{5, 5, 5}, std::vector{5, 5, 0}), + SlaterTypeAtomicShell(3, + std::vector{24.113043, 14.483275, + 9.678188, 6.537670, + 4.313282, 2.781860}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{.0212201}, + {.2202679}, + {.3761031}, + {.3647516}, + {.1610614}, + {.0176338}}, + std::vector{7}, std::vector{7})})}, + {76, + SlaterTypeAtom( + 76, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Os + * + * Etot=-16290.648385123 Ekin=16290.648421149 + */ + SlaterTypeAtomicShell( + 0, + std::vector{94.092123, 74.612868, 61.895874, 35.501252, + 32.311264, 22.659050, + 18.132147, 9.140779, 7.303703, 4.343471, + 3.121391, + 1.290204, + .828961}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.0560322, .0182442, -.0061114, .0013047, -.0009591, + .0001916}, + {.9411707, -.3649413, .1687129, -.0804974, .0334977, + -.0086843}, + {.0040197, -.2485958, .1329852, -.0697031, .0278678, + -.0074008}, + {.0022058, 1.1423518, -.5923818, .3022726, -.1225459, + .0322926}, + {-.0017615, .1183385, -.4409395, .2342012, -.1010020, + .0260813}, + {.0013422, .0080215, .4082128, .1060591, -.0764847, + .0227584}, + {-.0008061, -.0022939, .9886494, -1.3352689, .6450788, + -.1742512}, + {.0003351, .0000781, .0431779, 1.2510503, -.4725326, + .1166296}, + {-.0002764, -.0001594, -.0230068, .1858637, -.6945430, + .2249225}, + {.0000907, .0000716, .0047499, .0092924, .8479381, + -.2687433}, + {-.0000397, -.0000260, -.0019029, -.0008707, .5964143, + -.2689985}, + {.0000069, .0000047, .0002848, .0001859, .0033887, + .5538469}, + {-.0000033, -.0000022, -.0001303, -.0000771, -.0008317, + .5677691}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{68.850122, 39.720013, 35.210952, 28.070224, + 20.211146, 14.001487, + 10.007660, 8.311499, 3.613318, 2.404538}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {.0085965, -.0029679, .0016421, -.0006856}, + {.7673270, -.3887157, .1881006, -.0709106}, + {.2493593, -.2799362, .1951698, -.0837720}, + {.0166413, -.1137471, .1984445, -.1039109}, + {-.0083861, 1.1411105, -.9426703, .4298548}, + {.0025608, .2254400, -.5088358, .1874653}, + {-.0011390, -.0181768, 1.1866300, -.5547657}, + {.0002232, .0039013, .3972597, -.4125104}, + {-.0000330, -.0005007, .0104369, .9402133}, + {.0000136, .0001449, -.0019585, .3331557}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{40.756046, 25.241086, 20.717645, 13.383221, + 9.576954, 6.964384, 4.270338, 2.617713, + 1.568701}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0147734, -.0063355, .0017451}, + {.5332993, -.2727412, .0774501}, + {.4571810, -.2619103, .0768707}, + {.0779981, .2909107, -.1055065}, + {-.0174478, .6086471, -.1940807}, + {.0066873, .2626230, -.1257365}, + {-.0014442, .0118827, .4032371}, + {.0004824, -.0008396, .5725606}, + {-.0001297, .0002420, .2204363}}, + std::vector{5, 5, 5}, std::vector{5, 5, 1}), + SlaterTypeAtomicShell(3, + std::vector{24.530200, 14.751454, + 9.837503, 6.692180, + 4.453285, 2.851061}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{.0213856}, + {.2266958}, + {.3843619}, + {.3600703}, + {.1479496}, + {.0132543}}, + std::vector{7}, std::vector{7})})}, + {77, + SlaterTypeAtom( + 77, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ir + * + * Etot=-16806.11293237 Ekin=16806.112983194 + */ + SlaterTypeAtomicShell( + 0, + std::vector{95.032583, 75.575655, 62.684408, 35.958786, + 32.687170, 23.004698, + 18.395302, 9.285849, 7.566137, 4.491834, + 3.226227, + 1.331963, + 0.847928}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0575478, 0.0188356, -0.0062462, 0.0014064, -0.0010843, + 0.0002313}, + {0.9398472, -0.3660565, 0.1692949, -0.0811286, 0.0342940, + -0.0088831}, + {0.0037623, -0.2491259, 0.1337239, -0.0702059, 0.0283241, + -0.0074879}, + {0.0022281, 1.1461907, -0.5958096, 0.3048080, -0.1249572, + 0.0328172}, + {-0.0017968, 0.1154383, -0.4463345, 0.2390473, -0.1051792, + 0.0271978}, + {0.0013880, 0.0074219, 0.4224641, 0.0973735, -0.0719112, + 0.0213428}, + {-0.0008335, -0.0020932, 0.9817089, -1.3393999, 0.6537300, + -0.1760109}, + {0.0003797, 0.0000516, 0.0456034, 1.2621349, -0.4328908, + 0.1012082}, + {-0.0003174, -0.0001412, -0.0253761, 0.1770200, -0.7636726, + 0.2503733}, + {0.0000943, 0.0000634, 0.0046183, 0.0124722, 0.8523744, + -0.2752393}, + {-0.0000405, -0.0000219, -0.0018146, -0.0015888, 0.6094617, + -0.2685050}, + {0.0000069, 0.0000038, 0.0002607, 0.0002723, 0.0037408, + 0.5479532}, + {-0.0000032, -0.0000018, -0.0001175, -0.0001132, + -0.0009311, 0.5742112}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{70.152737, 40.345105, 35.784105, 28.613630, + 20.480824, 14.033605, + 10.321772, 8.552420, 3.740117, 2.489419}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {0.0081514, -0.0028196, 0.0015418, -0.0006495}, + {0.7648176, -0.3879687, 0.1886968, -0.0723548}, + {0.2521346, -0.2802834, 0.1941492, -0.0845182}, + {0.0164528, -0.1084036, 0.1892031, -0.1010856}, + {-0.0077627, 1.1435486, -0.9405451, 0.4359814}, + {0.0025114, 0.2224297, -0.5539556, 0.2049897}, + {-0.0012187, -0.0246838, 1.2171566, -0.5678673}, + {0.0002196, 0.0045298, 0.4181399, -0.4443678}, + {-0.0000299, -0.0005710, 0.0110103, 0.9524221}, + {0.0000125, 0.0001600, -0.0019747, 0.3342233}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{41.611811, 25.711049, 21.115165, 13.665803, + 9.750244, 7.096141, 4.480287, 2.743124, + 1.639544}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {0.0138156, -0.0059367, 0.0016946}, + {0.5303204, -0.2730441, 0.0802993}, + {0.4595620, -0.2660764, 0.0810360}, + {0.0795686, 0.2879990, -0.1091198}, + {-0.0178901, 0.6260528, -0.2059996}, + {0.0071068, 0.2484066, -0.1372111}, + {-0.0016453, 0.0110728, 0.4154586}, + {0.0005016, -0.0003291, 0.5746340}, + {-0.0001317, 0.0002058, 0.2194030}}, + std::vector{5, 5, 5}, std::vector{5, 5, 2}), + SlaterTypeAtomicShell( + 3, + std::vector{24.853136, 14.911967, 9.790906, 6.623491, + 4.425274, 2.775013}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{0.0221288}, + {0.2421892}, + {0.4144238}, + {0.3445352}, + {0.1168838}, + {0.0071534}}, + std::vector{7}, std::vector{7})})}, + {78, + SlaterTypeAtom( + 78, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Pt + * + * Etot=-17331.069712924 Ekin=17331.069666319 + */ + SlaterTypeAtomicShell( + 0, + std::vector{96.326260, 76.585788, 63.520880, 36.406532, + 33.061689, 23.311950, + 18.635661, 9.434858, 7.795365, 4.597687, + 3.229778, + 1.315052, + 0.814405}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0564219, 0.0188347, -0.0061649, 0.0015119, -0.0011155, + 0.0003141}, + {0.9409199, -0.3661319, 0.1694500, -0.0816891, 0.0347209, + -0.0082844}, + {0.0038348, -0.2497546, 0.1344304, -0.0705321, 0.0286654, + -0.0066957}, + {0.0021731, 1.1499398, -0.5990768, 0.3069318, -0.1266740, + 0.0297998}, + {-0.0017725, 0.1121623, -0.4515767, 0.2450292, -0.1085978, + 0.0262673}, + {0.0013857, 0.0068843, 0.4440276, 0.0824652, -0.0658450, + 0.0156943}, + {-0.0008341, -0.0019294, 0.9679411, -1.3398353, 0.6587665, + -0.1581776}, + {0.0004007, 0.0000168, 0.0461103, 1.2784192, -0.4004553, + 0.0730283}, + {-0.0003332, -0.0001112, -0.0260532, 0.1657517, -0.8189454, + 0.2559009}, + {0.0000854, 0.0000508, 0.0039709, 0.0138817, 0.9091481, + -0.2880679}, + {-0.0000346, -0.0000154, -0.0014705, -0.0016521, 0.5691530, + -0.1989232}, + {0.0000060, 0.0000028, 0.0002134, 0.0002897, 0.0036314, + 0.4686110}, + {-0.0000027, -0.0000012, -0.0000959, -0.0001312, + -0.0011112, 0.6365237}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{71.132349, 40.899509, 36.308364, 29.162881, + 20.835297, 14.228098, + 10.647981, 8.812642, 3.881013, 2.545074}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {0.0080028, -0.0027812, 0.0014955, -0.0006284}, + {0.7649351, -0.3886250, 0.1899808, -0.0734491}, + {0.2518587, -0.2828016, 0.1947511, -0.0855462}, + {0.0164634, -0.1118545, 0.1846430, -0.1001655}, + {-0.0075913, 1.1462945, -0.9299511, 0.4365823}, + {0.0025906, 0.2295579, -0.6060208, 0.2217194}, + {-0.0013155, -0.0293458, 1.2340786, -0.5672633}, + {0.0002246, 0.0049111, 0.4443816, -0.4753283}, + {-0.0000282, -0.0006004, 0.0116953, 0.9420593}, + {0.0000120, 0.0001504, -0.0017708, 0.3567214}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{42.292119, 26.205977, 21.565757, 14.108561, + 10.150504, 7.418553, 4.495700, 2.690771, + 1.553534}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {0.0132242, -0.0057286, 0.0016021}, + {0.5249554, -0.2719710, 0.0798355}, + {0.4609842, -0.2701972, 0.0817939}, + {0.0839452, 0.2564342, -0.0964965}, + {-0.0173010, 0.6251140, -0.2107496}, + {0.0063002, 0.2788872, -0.1374803}, + {-0.0012098, 0.0119996, 0.4537196}, + {0.0003620, -0.0002754, 0.5480134}, + {-0.0001024, 0.0004127, 0.2178775}}, + std::vector{5, 5, 5}, std::vector{5, 5, 4}), + SlaterTypeAtomicShell( + 3, + std::vector{25.359777, 15.274529, 10.107702, 6.937964, + 4.649549, 2.821879}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{0.0216615}, + {0.2402114}, + {0.4073683}, + {0.3475160}, + {0.1182301}, + {0.0072572}}, + std::vector{7}, std::vector{7})})}, + {79, + SlaterTypeAtom( + 79, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Au + * + * Etot=-17865.399825117 Ekin=17865.399642111 + */ + SlaterTypeAtomicShell( + 0, + std::vector{97.761363, 77.616148, 64.400892, 36.850898, + 33.489537, 23.594782, + 18.894147, 9.575477, 8.034410, 4.758171, + 3.330133, + 1.328966, + .813779}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.0543021, .0184536, -.0059880, .0015601, -.0011655, + .0003138}, + {.9428745, -.3655835, .1694183, -.0821448, .0353116, + -.0081410}, + {.0040559, -.2501566, .1347860, -.0707136, .0290014, + -.0065495}, + {.0020902, 1.1528366, -.6013187, .3086211, -.1286260, + .0292497}, + {-.0017218, .1088843, -.4539311, .2492703, -.1121056, + .0262101}, + {.0013678, .0069891, .4579027, .0763151, -.0632900, + .0145596}, + {-.0008352, -.0020457, .9578920, -1.3464690, .6687089, + -.1551612}, + {.0004369, .0000622, .0487899, 1.3024738, -.3554815, + .0544673}, + {-.0003686, -.0001485, -.0287839, .1453872, -.8961654, + .2735870}, + {.0000857, .0000571, .0039194, .0162429, .9132912, + -.2848893}, + {-.0000332, -.0000168, -.0013915, -.0019199, .5859752, + -.1892946}, + {.0000054, .0000029, .0001906, .0003148, .0039779, + .4556329}, + {-.0000025, -.0000013, -.0000847, -.0001349, -.0006598, + .6453387}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{72.250241, 41.486656, 36.856869, 29.730268, + 21.210778, 14.475122, + 10.912089, 9.042813, 4.012662, 2.634539}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {.0077449, -.0027189, .0014393, -.0006084}, + {.7638459, -.3885513, .1908883, -.0748442}, + {.2529503, -.2865510, .1961952, -.0872579}, + {.0164249, -.1174461, .1824186, -.1000962}, + {-.0072231, 1.1486521, -.9201386, .4381126}, + {.0024886, .2380258, -.6438703, .2382120}, + {-.0012906, -.0324829, 1.2469365, -.5746359}, + {.0002131, .0052408, .4580559, -.5016528}, + {-.0000245, -.0006499, .0123820, .9473055}, + {.0000109, .0001571, -.0017885, .3639469}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{43.833656, 26.923095, 22.141347, 14.590183, + 10.636243, 7.807086, 4.671112, 2.813334, + 1.632420}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0107826, -.0046522, .0013473}, + {.5107522, -.2660895, .0801907}, + {.4705240, -.2778470, .0867188}, + {.0930676, .2150605, -.0858641}, + {-.0188622, .6142858, -.2105302}, + {.0064919, .3253332, -.1644004}, + {-.0011401, .0140492, .4600836}, + {.0003642, -.0011867, .5493649}, + {-.0000945, .0002807, .2129632}}, + std::vector{5, 5, 5}, std::vector{5, 5, 5}), + SlaterTypeAtomicShell(3, + std::vector{25.916349, 15.690312, + 10.503734, 7.320309, + 4.940163, 3.007791}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{.0208736}, + {.2340553}, + {.3940648}, + {.3548888}, + {.1253131}, + {.0078850}}, + std::vector{7}, std::vector{7})})}, + {80, + SlaterTypeAtom( + 80, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Hg + * + * Etot=-18408.991254661 Ekin=18408.991325992 + */ + SlaterTypeAtomicShell( + 0, + std::vector{98.407393, 78.536315, 65.150893, 37.330051, + 33.891651, 23.937157, + 19.164856, 9.688704, 8.234789, 5.007613, + 3.538904, + 1.429284, + .889673}, + std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.0579610, .0194801, -.0063260, .0017158, -.0013031, + .0002967}, + {.9396339, -.3674712, .1703640, -.0829030, .0362685, + -.0092173}, + {.0034806, -.2505531, .1353694, -.0712106, .0296133, + -.0076291}, + {.0022126, 1.1554335, -.6037821, .3108227, -.1314979, + .0337279}, + {-.0018310, .1076018, -.4588287, .2536265, -.1162904, + .0296292}, + {.0014765, .0064621, .4677998, .0716950, -.0616309, + .0180210}, + {-.0009038, -.0018700, .9536886, -1.3535425, .6825517, + -.1795999}, + {.0005319, .0000330, .0528794, 1.3570118, -.3165944, + .0516334}, + {-.0004669, -.0001321, -.0333178, .0914619, -.9896312, + .3312508}, + {.0001088, .0000568, .0045738, .0208747, .8675572, + -.2900936}, + {-.0000408, -.0000156, -.0015571, -.0026074, .6694894, + -.2681278}, + {.0000063, .0000026, .0001996, .0003808, .0040119, + .5425470}, + {-.0000029, -.0000012, -.0000884, -.0001569, -.0009913, + .5775647}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{73.351279, 42.080191, 37.417209, 30.282585, + 21.476918, 14.469768, + 11.281557, 9.281333, 4.128865, 2.755971}, + std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, + std::vector>{ + {.0075136, -.0026374, .0013778, -.0005876}, + {.7624465, -.3884233, .1917436, -.0767222}, + {.2542785, -.2859315, .1950097, -.0882093}, + {.0165738, -.1117375, .1740701, -.0975212}, + {-.0070305, 1.1502851, -.9187055, .4453609}, + {.0027227, .2404704, -.7318203, .2750105}, + {-.0015470, -.0441605, 1.3194948, -.6064221}, + {.0002295, .0058860, .4795723, -.5367627}, + {-.0000261, -.0007330, .0132060, .9708366}, + {.0000118, .0001864, -.0020977, .3524783}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{45.619372, 27.639683, 22.702681, 14.977821, + 11.080054, 8.180613, 4.964891, 3.064010, + 1.838315}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0085415, -.0036231, .0011554}, + {.4974644, -.2606256, .0829471}, + {.4798983, -.2843293, .0947075}, + {.1024998, .1842863, -.0835224}, + {-.0224210, .5966800, -.2062859}, + {.0075717, .3659305, -.2089329}, + {-.0013650, .0178022, .4474578}, + {.0004448, -.0016043, .5721079}, + {-.0001132, .0003513, .2025146}}, + std::vector{5, 5, 5}, std::vector{5, 5, 5}), + SlaterTypeAtomicShell(3, + std::vector{26.289706, 15.957370, + 10.811471, 7.904799, + 5.582508, 3.629353}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector>{{.0211615}, + {.2376280}, + {.3651802}, + {.3305479}, + {.1606072}, + {.0167193}}, + std::vector{7}, std::vector{7})})}, + {81, + SlaterTypeAtom( + 81, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Tl + * + * Etot=-18961.824641669 Ekin=18961.824692369 + */ + SlaterTypeAtomicShell( + 0, + std::vector{103.436743, 79.972778, 66.565494, + 37.786246, 34.935192, 23.854182, 19.646005, + 13.028118, 9.620853, 4.644696, 3.495830, + 1.538362, + 1.003827}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3}, + std::vector>{ + {.0362873, -.0135523, -.0047341, .0016226, -.0004058, + -.0000267}, + {.9589419, .3574259, .1674107, -.0826433, .0354640, + -.0099642}, + {.0066211, .2506907, .1327365, -.0689918, .0308879, + -.0091753}, + {.0015190, -1.1474438, -.5935397, .3042875, -.1346307, + .0393116}, + {-.0012862, -.1079625, -.4324982, .2463570, -.1017426, + .0275214}, + {.0011015, -.0123038, .3950645, .1509260, -.1948673, + .0685918}, + {-.0006941, .0047949, .9966690, -1.3930532, .9191113, + -.2901465}, + {.0003319, -.0007067, .0423874, .1038870, .4950242, + -.1906808}, + {-.0002887, .0006847, -.0215247, 1.3241911, -1.7634271, + .6068776}, + {.0000517, -.0001254, .0020271, .0216616, .9924953, + -.3654071}, + {-.0000305, .0000650, -.0012026, -.0060608, .4175842, + -.2389689}, + {.0000058, -.0000119, .0002046, .0007527, .0021033, + .6377681}, + {-.0000026, .0000053, -.0000905, -.0003113, -.0003923, + .5057159}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{75.656351, 42.807966, 38.003252, 22.085285, + 22.083330, 12.487931, + 12.486752, 8.716768, 4.389847, 3.082472, + 1.207403, .752814}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-.0064952, -.0019997, .0006459, -.0001679, .0000629}, + {-.7572746, -.3871171, .1935249, -.0794898, .0169105}, + {-.2559114, -.2490638, .1318632, -.0528984, .0117490}, + {-.0269090, .8688399, -.5375109, .2373849, -.0513271}, + {.0181179, .2174464, -.3238680, .1855248, -.0371981}, + {.0068118, -.0867369, .4786939, -.0110430, .0098532}, + {-.0094842, .2037032, -.1209031, .0787084, -.0283733}, + {-.0019129, .0130402, .8544410, -1.0296244, .2378189}, + {.0002001, -.0009163, .0136323, .8817594, -.2194381}, + {-.0000888, .0002706, -.0025062, .4664222, -.1713440}, + {.0000150, -.0000415, .0003067, .0053703, .5027994}, + {-.0000071, .0000193, -.0001462, -.0010483, .5933590}}, + std::vector{3, 3, 3, 3, 1}, + std::vector{3, 3, 3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{47.191938, 28.279271, 23.220471, 15.344936, + 11.487604, 8.518873, 5.232079, 3.290478, + 2.031593}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0071032, -.0029673, .0010243}, + {.4876249, -.2569474, .0859108}, + {.4858872, -.2891861, .1018045}, + {.1105288, .1592499, -.0811377}, + {-.0255889, .5824509, -.2041891}, + {.0084954, .3984668, -.2474161}, + {-.0015683, .0212979, .4377690}, + {.0005196, -.0020300, .5971334}, + {-.0001307, .0004139, .1872996}}, + std::vector{5, 5, 5}, std::vector{5, 5, 5}), + SlaterTypeAtomicShell(3, + std::vector{26.929334, 16.499440, + 11.444569, 7.430050, + 6.673895, 3.999648}, + std::vector{4, 4, 4, 5, 4, 4}, + std::vector>{{.0198621}, + {.2204053}, + {.3447011}, + {-.5466218}, + {1.0381904}, + {.0224705}}, + std::vector{7}, std::vector{7})})}, + {82, + SlaterTypeAtom( + 82, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Pb + * + * Etot=-19524.007861032 Ekin=19524.007912162 + */ + SlaterTypeAtomicShell( + 0, + std::vector{104.713731, 80.980311, 67.443613, + 38.232020, 35.410237, 23.936443, 19.871630, + 13.328775, 9.876587, 4.707823, 3.603001, + 1.658677, + 1.106132}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3}, + std::vector>{ + {.0357835, -.0133949, -.0046674, .0016673, -.0005456, + -.0000060}, + {.9594008, .3572940, .1675779, -.0831242, .0363675, + -.0109998}, + {.0066848, .2507875, .1328456, -.0690761, .0311197, + -.0100100}, + {.0014634, -1.1498639, -.5952044, .3056666, -.1366460, + .0431166}, + {-.0012352, -.1051112, -.4319426, .2493879, -.1064756, + .0310454}, + {.0011039, -.0130036, .4303434, .1572893, -.2062312, + .0792624}, + {-.0007232, .0054974, .9616885, -1.4300343, .9689970, + -.3316759}, + {.0003444, -.0008731, .0424207, .0444109, .5631927, + -.2285084}, + {-.0002988, .0008173, -.0213589, 1.4038909, -1.8737720, + .6933279}, + {.0000554, -.0001519, .0020112, .0245098, 1.0535374, + -.4056403}, + {-.0000348, .0000855, -.0012768, -.0079952, .3641069, + -.2762494}, + {.0000070, -.0000161, .0002288, .0009826, .0019375, + .6948970}, + {-.0000031, .0000071, -.0000983, -.0004023, -.0002348, + .4758364}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{76.554960, 43.341456, 38.511710, 22.531112, + 22.530723, 12.764238, + 12.761651, 8.920439, 4.517615, 3.250700, + 1.317867, .862335}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-.0064480, -.0019852, .0006398, -.0001646, .0000868}, + {-.7581928, -.3882040, .1948833, -.0816246, .0201172}, + {-.2546097, -.2489790, .1322020, -.0539589, .0141512}, + {-.0271564, .8475489, -.5216424, .2348838, -.0589523}, + {.0181643, .2339482, -.3303467, .1926048, -.0429587}, + {.0068604, -.0902468, .4957004, -.0115094, .0195882}, + {-.0095047, .2126152, -.1666253, .1080039, -.0452860}, + {-.0019622, .0135810, .8705878, -1.0823431, .2847161}, + {.0002231, -.0010285, .0148526, .8888882, -.2452225}, + {-.0001051, .0003307, -.0031175, .4730256, -.2310488}, + {.0000183, -.0000500, .0003677, .0055654, .6043551}, + {-.0000089, .0000238, -.0001793, -.0010837, .5081607}}, + std::vector{3, 3, 3, 3, 2}, + std::vector{3, 3, 3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{48.110533, 28.750592, 23.625068, 15.597300, + 11.717172, 8.758467, 5.493821, 3.502864, + 2.194676}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0066542, -.0027646, .0010049}, + {.4850206, -.2571754, .0897676}, + {.4873804, -.2921051, .1076060}, + {.1135528, .1563671, -.0854359}, + {-.0282049, .5803236, -.2073003}, + {.0096674, .4007025, -.2740188}, + {-.0018642, .0234373, .4310208}, + {.0005995, -.0021613, .6235440}, + {-.0001452, .0004025, .1733214}}, + std::vector{5, 5, 5}, std::vector{5, 5, 5}), + SlaterTypeAtomicShell(3, + std::vector{27.357639, 16.730728, + 11.435776, 7.517999, + 6.778528, 4.158712}, + std::vector{4, 4, 4, 5, 4, 4}, + std::vector>{{.0198836}, + {.2303157}, + {.3705979}, + {-.4764123}, + {.9348401}, + {.0189720}}, + std::vector{7}, std::vector{7})})}, + {83, + SlaterTypeAtom( + 83, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Bi + * + * Etot=-20095.586252534 Ekin=20095.586220804 + */ + SlaterTypeAtomicShell( + 0, + std::vector{106.328367, 82.011128, 68.287892, + 38.691586, 35.822829, 24.123508, 20.086799, + 13.611590, 10.116856, 4.757245, 3.651788, + 1.800290, + 1.214185}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0341165, -0.0131842, -0.0045474, 0.0016852, -0.0006315, + 0.0000292}, + {0.9609275, 0.3570209, 0.1676222, -0.0835377, 0.0371747, + -0.0119129}, + {0.0068733, 0.2516096, 0.1335414, -0.0695053, 0.0315991, + -0.0107393}, + {0.0013863, -1.1526401, -0.5976714, 0.3075901, -0.1391048, + 0.0464098}, + {-0.0011885, -0.1029109, -0.4346625, 0.2536983, -0.1111024, + 0.0344120}, + {0.0011064, -0.0127695, 0.4668267, 0.1503135, -0.2091749, + 0.0859595}, + {-0.0007403, 0.0055944, 0.9293840, -1.4522977, 1.0094573, + -0.3674193}, + {0.0003585, -0.0009181, 0.0417890, -0.0015770, 0.6240979, + -0.2670749}, + {-0.0003104, 0.0008509, -0.0208257, 1.4684493, -1.9777161, + 0.7774072}, + {0.0000583, -0.0001609, 0.0018976, 0.0267628, 1.1542176, + -0.4649991}, + {-0.0000389, 0.0000966, -0.0012839, -0.0098271, 0.2728694, + -0.2947517}, + {0.0000087, -0.0000202, 0.0002627, 0.0013465, 0.0017622, + 0.7166164}, + {-0.0000036, 0.0000084, -0.0001055, -0.0005222, -0.0000350, + 0.4890306}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{77.331767, 43.879146, 39.038245, 23.017341, + 23.016667, 13.120480, + 13.118232, 9.144629, 4.600151, 3.378836, + 1.434936, 0.962057}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-0.0064626, -0.0019930, 0.0006432, -0.0001589, 0.0001014}, + {-0.7587573, -0.3891162, 0.1961518, -0.0837354, 0.0227372}, + {-0.2533289, -0.2484193, 0.1322456, -0.0547555, 0.0159566}, + {-0.0279196, 0.8190471, -0.4991285, 0.2292839, -0.0634256}, + {0.0186526, 0.2541202, -0.3359387, 0.2003211, -0.0485307}, + {0.0070199, -0.0927949, 0.5089767, -0.0086403, 0.0238021}, + {-0.0098684, 0.2246144, -0.2343160, 0.1417611, -0.0623101}, + {-0.0019658, 0.0132236, 0.9052883, -1.1359968, 0.3290626}, + {0.0002409, -0.0010616, 0.0161545, 0.9326104, -0.2744868}, + {-0.0001225, 0.0003731, -0.0040087, 0.4395444, -0.2762268}, + {0.0000222, -0.0000563, 0.0004757, 0.0050712, 0.6733935}, + {-0.0000106, 0.0000261, -0.0002207, -0.0011365, + 0.4608023}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{49.029127, 29.255646, 24.066237, 15.927546, + 12.051763, 9.043747, 5.731630, 3.700914, + 2.334962}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {0.0061976, -0.0025577, 0.0009800}, + {0.4807398, -0.2564407, 0.0929027}, + {0.4887512, -0.2947678, 0.1130701}, + {0.1183975, 0.1409257, -0.0842736}, + {-0.0303032, 0.5729942, -0.2072524}, + {0.0103129, 0.4192902, -0.3041246}, + {-0.0020116, 0.0259087, 0.4251471}, + {0.0006383, -0.0024127, 0.6482395}, + {-0.0001485, 0.0004005, 0.1595972}}, + std::vector{5, 5, 5}, std::vector{5, 5, 5}), + SlaterTypeAtomicShell( + 3, + std::vector{27.764767, 16.963291, 11.441274, 7.601823, + 6.885683, 4.337840}, + std::vector{4, 4, 4, 5, 4, 4}, + std::vector>{{0.0199837}, + {0.2393246}, + {0.3989225}, + {-0.4013883}, + {0.8246315}, + {0.0164899}}, + std::vector{7}, std::vector{7})})}, + {84, + SlaterTypeAtom( + 84, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Po + * + * Etot=-20676.500744145 Ekin=20676.500625502 + */ + SlaterTypeAtomicShell( + 0, + std::vector{107.662632, 83.017194, 69.115164, + 39.156661, 36.235025, 24.316654, 20.292194, + 13.862770, 10.340302, 4.835940, 3.714369, + 1.941823, + 1.311138}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3}, + std::vector>{ + {.0335408, -.0132086, -.0045048, .0017741, -.0007062, + .0000656}, + {.9615019, .3571771, .1678249, -.0840791, .0379697, + -.0127827}, + {.0068756, .2522884, .1342005, -.0698208, .0321115, + -.0114235}, + {.0013521, -1.1551544, -.6000423, .3092412, -.1416106, + .0495083}, + {-.0011684, -.1011324, -.4375175, .2587271, -.1155746, + .0377170}, + {.0011211, -.0123808, .5051071, .1361868, -.2107195, + .0919189}, + {-.0007610, .0055687, .8955109, -1.4646827, 1.0493009, + -.4029773}, + {.0003794, -.0009340, .0413751, -.0309827, .6851864, + -.3088320}, + {-.0003299, .0008642, -.0208043, 1.5144703, -2.0872272, + .8665087}, + {.0000625, -.0001658, .0018627, .0284194, 1.2363985, + -.5170948}, + {-.0000436, .0001040, -.0013213, -.0112159, .2042944, + -.3256025}, + {.0000106, -.0000235, .0002993, .0016712, .0024488, + .7528444}, + {-.0000041, .0000091, -.0001107, -.0006029, -.0000500, + .4946105}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{78.287503, 44.424063, 39.555229, 23.458904, + 23.448994, 13.364416, + 13.363421, 9.337108, 4.710557, 3.530875, + 1.603240, 1.031749}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-.0063816, -.0019674, .0006349, -.0001587, .0000931}, + {-.7592460, -.3899429, .1973572, -.0857188, .0249714}, + {-.2525362, -.2484097, .1326497, -.0558509, .0171766}, + {-.0281619, .8002590, -.4857414, .2268617, -.0671607}, + {.0186763, .2686797, -.3423486, .2065815, -.0558279}, + {.0071009, -.0967825, .5267164, -.0121839, .0196048}, + {-.0098751, .2327227, -.2686136, .1704978, -.0721005}, + {-.0020497, .0141570, .9121452, -1.1851851, .3755436}, + {.0002733, -.0012369, .0173308, .9634369, -.2966141}, + {-.0001476, .0004802, -.0048511, .4232643, -.3238386}, + {.0000249, -.0000658, .0005101, .0061022, .6651437}, + {-.0000103, .0000267, -.0002152, -.0005230, .5033076}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 1}), + SlaterTypeAtomicShell( + 2, + std::vector{49.998233, 29.763139, 24.506491, 16.257625, + 12.359076, 9.303793, 5.946018, 3.885400, + 2.463053}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0057382, -.0023535, .0009415}, + {.4765483, -.2556703, .0957653}, + {.4902017, -.2975487, .1182219}, + {.1227910, .1274900, -.0825814}, + {-.0320613, .5706160, -.2104055}, + {.0109043, .4318088, -.3292536}, + {-.0021636, .0276584, .4234817}, + {.0006820, -.0026435, .6691334}, + {-.0001524, .0003925, .1458308}}, + std::vector{5, 5, 5}, std::vector{5, 5, 5}), + SlaterTypeAtomicShell(3, + std::vector{28.178564, 17.204040, + 11.459603, 7.676215, + 6.997082, 4.545544}, + std::vector{4, 4, 4, 5, 4, 4}, + std::vector>{{.0200415}, + {.2474073}, + {.4301177}, + {-.3205019}, + {.7061270}, + {.0151366}}, + std::vector{7}, std::vector{7})})}, + {85, + SlaterTypeAtom( + 85, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for At + * + * Etot=-21266.881543541 Ekin=21266.881493653 + */ + SlaterTypeAtomicShell( + 0, + std::vector{108.903934, 84.018911, 69.951611, + 39.611892, 36.654114, 24.547370, 20.496500, + 14.102471, 10.565212, 4.939179, 3.843808, + 2.082126, + 1.407323}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3}, + std::vector>{ + {.0332539, -.0132611, -.0045107, .0018432, -.0007539, + .0000881}, + {.9617942, .3573754, .1680981, -.0845897, .0387139, + -.0135492}, + {.0068748, .2527617, .1346376, -.0701147, .0326496, + -.0120534}, + {.0013090, -1.1579306, -.6022614, .3110138, -.1442413, + .0523611}, + {-.0011376, -.0987201, -.4403680, .2630913, -.1193767, + .0405555}, + {.0011100, -.0121631, .5393304, .1215167, -.2128304, + .0976171}, + {-.0007588, .0055686, .8659456, -1.4765875, 1.0930937, + -.4386258}, + {.0003992, -.0009848, .0407013, -.0602258, .7598802, + -.3560886}, + {-.0003512, .0009134, -.0207425, 1.5606882, -2.2158759, + .9606495}, + {.0000696, -.0001828, .0018652, .0308147, 1.2910016, + -.5438141}, + {-.0000505, .0001198, -.0013795, -.0130400, .1649685, + -.3757999}, + {.0000123, -.0000267, .0003135, .0018798, .0046114, + .7766703}, + {-.0000045, .0000098, -.0001078, -.0006396, -.0003687, + .5104669}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{79.295777, 45.026511, 40.133432, 23.914315, + 23.911162, 13.577284, + 13.501981, 9.503258, 4.822702, 3.674635, + 1.751098, 1.110812}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-.0062490, -.0019388, .0006246, -.0001591, .0000880}, + {-.7574734, -.3895107, .1979189, -.0873686, .0270169}, + {-.2538335, -.2485208, .1329574, -.0569077, .0183706}, + {-.0292880, .7771505, -.4691949, .2219954, -.0696780}, + {.0192391, .2861947, -.3498446, .2120916, -.0624260}, + {.0075516, -.1079335, .5641122, -.0329344, .0226124}, + {-.0102374, .2472330, -.3049989, .2050841, -.0857368}, + {-.0021982, .0157603, .9018454, -1.2239384, .4179668}, + {.0003212, -.0015395, .0177679, 1.0044047, -.3191468}, + {-.0001814, .0006590, -.0053807, .3997921, -.3710492}, + {.0000296, -.0000877, .0005156, .0074286, .6788741}, + {-.0000111, .0000329, -.0002131, -.0000056, .5205260}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 2}), + SlaterTypeAtomicShell( + 2, + std::vector{50.967339, 30.252536, 24.929837, 16.556179, + 12.631391, 9.553285, 6.184273, 4.084597, + 2.594201}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0053403, -.0021762, .0009046}, + {.4733143, -.2553726, .0985443}, + {.4914435, -.3002285, .1230827}, + {.1264566, .1187754, -.0826159}, + {-.0341821, .5691878, -.2121996}, + {.0117780, .4388858, -.3541969}, + {-.0023889, .0296509, .4155763}, + {.0007335, -.0027925, .6923676}, + {-.0001555, .0003621, .1384108}}, + std::vector{5, 5, 5}, std::vector{5, 5, 5}), + SlaterTypeAtomicShell(3, + std::vector{28.618551, 17.482248, + 11.555443, 7.769969, + 7.135223, 4.780973}, + std::vector{4, 4, 4, 5, 4, 4}, + std::vector>{{.0199313}, + {.2520908}, + {.4552758}, + {-.2580323}, + {.6140219}, + {.0147295}}, + std::vector{7}, std::vector{7})})}, + {86, + SlaterTypeAtom( + 86, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Rn + * + * Etot=-21866.772070663 Ekin=21866.772036482 + */ + SlaterTypeAtomicShell( + 0, + std::vector{110.161562, 85.019704, 70.796388, + 40.050427, 37.065897, 24.761481, 20.686346, + 14.330607, 10.794813, 5.057300, 4.066550, + 2.209589, + 1.500547}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3}, + std::vector>{ + {.0329517, -.0132734, -.0044568, .0019112, -.0007871, + .0000927}, + {.9621167, .3575218, .1682829, -.0850950, .0394232, + -.0142277}, + {.0068459, .2530795, .1350895, -.0703500, .0331817, + -.0126558}, + {.0012889, -1.1614697, -.6050995, .3129572, -.1469808, + .0550904}, + {-.0011281, -.0951595, -.4424084, .2675298, -.1230271, + .0430876}, + {.0011231, -.0122719, .5781020, .1024904, -.2149576, + .1033738}, + {-.0007716, .0057686, .8318804, -1.4863022, 1.1426708, + -.4758569}, + {.0004377, -.0011489, .0404208, -.0909855, .8500038, + -.4082278}, + {-.0003925, .0010701, -.0212498, 1.6097908, -2.3660702, + 1.0595089}, + {.0000864, -.0002351, .0020892, .0352439, 1.3240326, + -.5302389}, + {-.0000650, .0001625, -.0016019, -.0163650, .1479778, + -.4523669}, + {.0000137, -.0000312, .0003177, .0019142, .0078868, + .7912280}, + {-.0000048, .0000112, -.0001052, -.0006415, -.0008856, + .5253702}}, + std::vector{1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{80.413094, 45.595893, 40.661311, 24.299025, + 24.298213, 13.697119, + 13.696884, 9.640567, 4.991556, 3.885248, + 1.877545, 1.190797}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-.0060839, -.0018905, .0006080, -.0001628, .0000892}, + {-.7571905, -.3898567, .1988549, -.0891800, .0287190}, + {-.2541249, -.2490845, .1336683, -.0582923, .0195278}, + {-.0293931, .7684302, -.4647665, .2226259, -.0727009}, + {.0190970, .2948713, -.3566654, .2168487, -.0669716}, + {.0074416, -.1090586, .5929499, -.0484333, .0284913}, + {-.0097954, .2464512, -.2976463, .2237719, -.0953641}, + {-.0024121, .0185618, .8663973, -1.2638682, .4509851}, + {.0003923, -.0020462, .0182063, .9945500, -.3030347}, + {-.0002254, .0009345, -.0057488, .4358856, -.4464629}, + {.0000328, -.0001130, .0004838, .0080774, .6989789}, + {-.0000118, .0000390, -.0001703, -.0010911, .5241515}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{52.058235, 30.769357, 25.372633, 16.878426, + 12.915741, 9.793952, 6.388020, 4.266585, + 2.711132}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0048754, -.0019690, .0008485}, + {.4690494, -.2544344, .1008496}, + {.4931618, -.3030732, .1277505}, + {.1307111, .1072420, -.0804229}, + {-.0360688, .5705827, -.2166253}, + {.0125107, .4463191, -.3757659}, + {-.0025997, .0308617, .4139341}, + {.0007947, -.0029764, .7097149}, + {-.0001606, .0003347, .1298232}}, + std::vector{5, 5, 5}, std::vector{5, 5, 5}), + SlaterTypeAtomicShell(3, + std::vector{29.091519, 17.792862, + 11.693545, 7.686730, + 7.106004, 4.841159}, + std::vector{4, 4, 4, 5, 4, 4}, + std::vector>{{.0196357}, + {.2541992}, + {.4806186}, + {-.2542278}, + {.5847619}, + {.0099519}}, + std::vector{7}, std::vector{7})})}, + {87, + SlaterTypeAtom( + 87, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Fr + * + * Etot=-22475.85853026 Ekin=22475.858541552 + */ + SlaterTypeAtomicShell( + 0, + std::vector{101.978322, 84.676698, 70.148749, + 40.722793, 36.564250, 25.685340, 20.647336, + 10.669335, 10.668939, 5.409521, 4.319102, + 2.279605, + 1.670162, + .557011, .310522}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.1049016, .0301072, -.0091116, .0038646, -.0031233, + .0009162, -.0004537}, + {.8960690, -.3859513, .1778917, -.0897664, .0439659, + -.0167027, .0042257}, + {-.0011166, -.2523583, .1405389, -.0739110, .0331312, + -.0132695, .0027988}, + {.0031237, 1.1731369, -.6238729, .3247476, -.1497966, + .0589841, -.0132290}, + {-.0025475, .1015472, -.4918961, .2982275, -.1554445, + .0592265, -.0153442}, + {.0023280, .0013850, .6697092, -.0604433, .0103387, + .0050434, .0031248}, + {-.0015781, -.0001159, .7955779, -1.3545903, .7399800, + -.3049377, .0663145}, + {-.0005334, .0002397, -.0173030, -.1223855, -.4603996, + .2393457, -.0681332}, + {.0006894, -.0004536, .0342886, 1.6310878, -1.0370255, + .4368223, -.0969861}, + {.0002513, -.0000293, .0029153, .0343317, 1.2657293, + -.4947820, .1370248}, + {-.0001689, .0000265, -.0018688, -.0135478, .3119492, + -.6073945, .1392960}, + {.0000394, -.0000072, .0003784, .0016029, .0030520, + .8565166, -.2072293}, + {-.0000185, .0000030, -.0001646, -.0007249, .0004655, + .4813671, -.2153866}, + {.0000021, -.0000003, .0000174, .0000652, -.0000381, + .0004398, 1.0492184}, + {-.0000010, .0000002, -.0000082, -.0000299, .0000147, + .0001943, .0151924}}, + std::vector{1, 1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{81.894857, 46.267422, 41.274041, 24.715008, + 24.713525, 13.785538, + 13.784914, 9.739078, 5.219959, 4.136671, + 1.942765, 1.331098}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-.0057213, -.0017966, .0005709, -.0001598, .0000940}, + {-.7533186, -.3881639, .1987343, -.0904082, .0316642}, + {-.2581576, -.2504987, .1346064, -.0597586, .0217406}, + {-.0301821, .7528279, -.4556210, .2202705, -.0781616}, + {.0192319, .3093042, -.3667702, .2220801, -.0747993}, + {.0075680, -.1174084, .6437556, -.0834275, .0464653}, + {-.0095320, .2515588, -.2877773, .2439392, -.1117125}, + {-.0026709, .0225049, .8074363, -1.2920876, .5001783}, + {.0004928, -.0028907, .0178430, .9294218, -.2648081}, + {-.0002795, .0013540, -.0054594, .5346263, -.5780156}, + {.0000382, -.0001541, .0003824, .0098489, .8186689}, + {-.0000159, .0000618, -.0001565, -.0021487, .4222476}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{53.149130, 31.255929, 25.782513, 17.066339, + 13.175203, 10.104259, + 6.779322, 4.560110, 2.969156}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0044859, -.0017858, .0008045}, + {.4662720, -.2543195, .1033411}, + {.4952756, -.3058970, .1325415}, + {.1361156, .1060475, -.0863388}, + {-.0430281, .5548491, -.2003948}, + {.0155601, .4560006, -.4147784}, + {-.0033399, .0375433, .3682830}, + {.0009553, -.0031326, .7454395}, + {-.0001897, .0003250, .1509181}}, + std::vector{5, 5, 5}, std::vector{5, 5, 5}), + SlaterTypeAtomicShell(3, + std::vector{29.655976, 18.197881, + 12.033467, 7.920612, + 7.290968, 4.727672}, + std::vector{4, 4, 4, 5, 4, 4}, + std::vector>{{.0188665}, + {.2488374}, + {.4753176}, + {-.2872011}, + {.6289353}, + {.0054266}}, + std::vector{7}, std::vector{7})})}, + {88, + SlaterTypeAtom( + 88, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ra + * + * Etot=-23094.303492621 Ekin=23094.303625461 + */ + SlaterTypeAtomicShell( + 0, + std::vector{102.772371, 85.593215, 70.820905, + 41.242337, 36.905364, 25.990833, 20.824259, + 10.834095, 10.835315, 5.559242, 4.498561, + 2.306842, + 1.710801, + .761325, .569949}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.1096751, .0318380, -.0096438, .0042678, -.0033412, + .0010642, -.0004524}, + {.8915113, -.3886018, .1790025, -.0907842, .0449412, + -.0179371, .0052870}, + {-.0014083, -.2535717, .1418275, -.0746319, .0338972, + -.0142064, .0038403}, + {.0031514, 1.1748681, -.6264931, .3267457, -.1525735, + .0629507, -.0175042}, + {-.0025815, .1029751, -.5007628, .3066762, -.1615524, + .0647567, -.0193205}, + {.0023840, -.0004920, .7018671, -.0888788, .0244735, + -.0005621, .0027685}, + {-.0016251, .0007897, .7742060, -1.3498968, .7480979, + -.3237033, .0889003}, + {-.0005837, .0004658, -.0157038, -.1378765, -.4802696, + .2645110, -.0853782}, + {.0007414, -.0007541, .0313323, 1.6577775, -1.0696024, + .4730707, -.1314972}, + {.0003038, -.0001365, .0027072, .0368847, 1.2903628, + -.4934123, .1499719}, + {-.0002080, .0000991, -.0017672, -.0150884, .3183558, + -.7063196, .2227461}, + {.0000525, -.0000258, .0003806, .0017703, .0044793, + 1.1129129, -.3486209}, + {-.0000306, .0000145, -.0002055, -.0009736, -.0003307, + .2612706, -.2434046}, + {.0000086, -.0000040, .0000540, .0002231, .0000198, + -.0038689, .7068613}, + {-.0000048, .0000022, -.0000298, -.0001209, -.0000031, + .0018555, .4324472}}, + std::vector{1, 1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{83.018450, 46.836527, 41.801671, 25.187270, + 25.102935, 13.925446, + 13.918592, 9.852338, 5.415789, 4.328539, + 1.999556, 1.359217}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-.0055746, -.0017521, .0005561, -.0001638, .0001031}, + {-.7530880, -.3885261, .1996493, -.0920646, .0343839}, + {-.2583868, -.2509679, .1352715, -.0610444, .0237117}, + {-.0298978, .7354511, -.4453769, .2176547, -.0823287}, + {.0186963, .3267092, -.3782728, .2290386, -.0821659}, + {.0075895, -.1236610, .6849932, -.1118114, .0642914}, + {-.0093014, .2561285, -.2855077, .2624712, -.1278195}, + {-.0028118, .0253284, .7646152, -1.3244952, .5449588}, + {.0005555, -.0035764, .0170906, .9096788, -.2361147}, + {-.0003073, .0016664, -.0050457, .5881836, -.7002996}, + {.0000366, -.0001652, .0002686, .0095365, 1.0306082}, + {-.0000151, .0000656, -.0001065, -.0023955, .2416654}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{54.653258, 31.812073, 26.239889, 17.292475, + 13.510169, 10.453460, + 7.146561, 4.838823, 3.220235}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0038909, -.0015145, .0007160}, + {.4608977, -.2526540, .1050504}, + {.4986425, -.3092364, .1373652}, + {.1446404, .0969944, -.0887128}, + {-.0516686, .5329369, -.1803875}, + {.0189476, .4773240, -.4538996}, + {-.0041161, .0456041, .3245785}, + {.0011286, -.0034510, .7742441}, + {-.0002231, .0003466, .1715341}}, + std::vector{5, 5, 5}, std::vector{5, 5, 5}), + SlaterTypeAtomicShell(3, + std::vector{30.150869, 18.531819, + 12.237536, 8.036556, + 7.428155, 4.881720}, + std::vector{4, 4, 4, 5, 4, 4}, + std::vector>{{.0184731}, + {.2488904}, + {.4875180}, + {-.2696101}, + {.5984041}, + {.0045264}}, + std::vector{7}, std::vector{7})})}, + {89, + SlaterTypeAtom( + 89, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ac + * + * Etot=-23722.191878737 Ekin=23722.191934245 + */ + SlaterTypeAtomicShell( + 0, + std::vector{103.566421, 86.497397, 71.640446, + 41.677547, 37.312088, 26.240073, 21.005341, + 11.023570, 11.019466, 5.668415, 4.601852, + 2.470213, + 1.849037, + .836903, .612646}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.1148917, .0323053, -.0095859, .0044302, -.0034850, + .0011511, -.0004716}, + {.8865817, -.3896553, .1793650, -.0914927, .0458017, + -.0188380, .0056996}, + {-.0018084, -.2530307, .1419169, -.0746269, .0342622, + -.0147892, .0041715}, + {.0032439, 1.1779345, -.6291373, .3285305, -.1550819, + .0659132, -.0190195}, + {-.0026644, .0992529, -.5028569, .3118424, -.1661853, + .0687341, -.0209898}, + {.0024891, .0000240, .7302286, -.1115425, .0363420, + -.0052828, .0037936}, + {-.0017243, .0004731, .7510667, -1.3488819, .7567324, + -.3381737, .0966879}, + {-.0006456, .0003871, -.0143963, -.1443211, -.5036288, + .2871040, -.0946630}, + {.0008148, -.0006495, .0290129, 1.6772363, -1.0921824, + .4984315, -.1439868}, + {.0003573, -.0001016, .0024219, .0384172, 1.3679974, + -.5123500, .1543836}, + {-.0002544, .0000785, -.0016462, -.0164785, .2659390, + -.7947457, .2713632}, + {.0000691, -.0000225, .0003814, .0020801, .0049276, + 1.1273943, -.3765702}, + {-.0000388, .0000120, -.0001952, -.0010821, -.0002693, + .3097277, -.2656102}, + {.0000094, -.0000029, .0000437, .0002065, .0000138, + -.0019019, .6435321}, + {-.0000049, .0000015, -.0000225, -.0001037, .0000010, + .0009616, .5053889}}, + std::vector{1, 1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{83.950462, 47.379407, 42.317464, 25.516598, + 25.513192, 14.143135, + 14.143061, 10.014047, + 5.578447, 4.528351, 2.122176, 1.425686}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-.0055220, -.0017329, .0005520, -.0001655, .0001130}, + {-.7536588, -.3893565, .2007955, -.0938109, .0363717}, + {-.2575405, -.2508140, .1356290, -.0620236, .0251220}, + {-.0304560, .7317337, -.4419165, .2184743, -.0857424}, + {.0191390, .3265106, -.3769287, .2309898, -.0852562}, + {.0077302, -.1280490, .7119587, -.1251186, .0783937}, + {-.0093363, .2625049, -.3065927, .2879628, -.1451990}, + {-.0029682, .0272547, .7528573, -1.3685537, .5779824}, + {.0006455, -.0042495, .0176378, .8894145, -.1722212}, + {-.0003654, .0020572, -.0054979, .6333244, -.8379022}, + {.0000387, -.0001796, .0002368, .0098144, 1.0861069}, + {-.0000150, .0000674, -.0000925, -.0022878, .2223175}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{55.806211, 32.318943, 26.673684, 17.487764, + 13.909369, 10.825716, + 7.265443, 5.033503, 3.419505, 1.865952, + 1.076193}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0035600, -.0013609, .0006601, -.0000872}, + {.4573200, -.2519913, .1071095, -.0304496}, + {.5003718, -.3116220, .1414353, -.0378562}, + {.1551280, .0870658, -.0895327, .0119581}, + {-.0630094, .4984930, -.1605303, .0804654}, + {.0223355, .5155794, -.4797120, .1018100}, + {-.0050780, .0527689, .3079551, -.0481489}, + {.0018910, -.0068970, .7812009, -.3603243}, + {-.0005589, .0014045, .1727998, .0330914}, + {.0001183, -.0003024, .0007864, .6591098}, + {-.0000338, .0000780, .0002087, .4462350}}, + std::vector{5, 5, 5, 1}, std::vector{5, 5, 5, 0}), + SlaterTypeAtomicShell(3, + std::vector{30.646406, 18.859879, + 12.433128, 8.224069, + 7.677769, 5.545284}, + std::vector{4, 4, 4, 5, 4, 4}, + std::vector>{{.0180943}, + {.2493732}, + {.4997068}, + {-.2180428}, + {.5299271}, + {.0090766}}, + std::vector{7}, std::vector{7})})}, + {90, + SlaterTypeAtom( + 90, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Th + * + * Etot=-24359.622254112 Ekin=24359.622040097 + */ + SlaterTypeAtomicShell( + 0, + std::vector{104.360470, 87.407443, 72.395723, + 42.152982, 37.702725, 26.525386, 21.190267, + 11.203617, 11.206623, 5.799329, 4.767688, + 2.619963, + 1.957576, + .895730, .642855}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.1200990, .0333656, -.0098424, .0047034, -.0036651, + .0012334, -.0004931}, + {.8815923, -.3914290, .1801121, -.0923276, .0466871, + -.0196466, .0060044}, + {-.0021026, -.2532484, .1424387, -.0749325, .0347804, + -.0153911, .0044220}, + {.0032826, 1.1801209, -.6313994, .3302920, -.1575690, + .0686177, -.0201109}, + {-.0027010, .0980253, -.5075807, .3178437, -.1711134, + .0724514, -.0223145}, + {.0025422, -.0004182, .7558642, -.1333352, .0477342, + -.0096437, .0049014}, + {-.0017801, .0006590, .7324852, -1.3489750, .7660402, + -.3519518, .1024187}, + {-.0006966, .0004392, -.0128007, -.1490560, -.5294024, + .3081223, -.1023554}, + {.0008697, -.0007177, .0262677, 1.6945428, -1.1153291, + .5224699, -.1534364}, + {.0004235, -.0001371, .0020856, .0410371, 1.4135093, + -.4789534, .1380332}, + {-.0003101, .0001062, -.0014616, -.0184517, .2480229, + -.9213468, .3304689}, + {.0000798, -.0000284, .0003166, .0021163, .0062890, + 1.1468723, -.4054897}, + {-.0000428, .0000145, -.0001503, -.0010401, -.0005232, + .3443889, -.2701008}, + {.0000095, -.0000032, .0000305, .0001760, .0000586, + -.0014594, .6070797}, + {-.0000047, .0000016, -.0000148, -.0000830, -.0000191, + .0007830, .5455172}}, + std::vector{1, 1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{85.220586, 47.923019, 42.810133, 25.930725, + 25.894042, 14.310752, + 14.333548, 10.146515, + 5.791359, 4.757648, 2.238531, 1.497187}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-.0053421, -.0016649, .0005270, -.0001661, .0001191}, + {-.7545122, -.3902926, .2019788, -.0955038, .0381249}, + {-.2569314, -.2512736, .1363338, -.0632900, .0264673}, + {-.0298021, .7224653, -.4364264, .2179909, -.0879567}, + {.0184939, .3352140, -.3831958, .2354721, -.0888839}, + {.0075874, -.1321109, .7435981, -.1474655, .0980544}, + {-.0089373, .2655522, -.3077817, .3066336, -.1582463}, + {-.0030917, .0303413, .7214663, -1.4038035, .5986024}, + {.0007417, -.0052866, .0181174, .8197282, -.0648631}, + {-.0004193, .0025897, -.0057524, .7336526, -1.0066944}, + {.0000391, -.0001975, .0001987, .0104700, 1.1210335}, + {-.0000146, .0000719, -.0000825, -.0023044, .2164715}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{56.959163, 32.929578, 27.232169, 18.308145, + 14.322241, 10.902954, + 6.981844, 4.936825, 3.242964, 1.958372, + 1.173942}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0031826, -.0012188, .0006064, -.0001103}, + {.4492931, -.2486148, .1078376, -.0331678}, + {.4986926, -.3126712, .1446990, -.0427688}, + {.1529973, .0409978, -.0577246, .0095852}, + {-.0440481, .5472579, -.2208294, .0893049}, + {.0144247, .5212498, -.4623053, .1262592}, + {-.0034667, .0395267, .4241750, -.1102053}, + {.0015782, -.0078739, .7434343, -.3812704}, + {-.0005068, .0017235, .0967889, .0924581}, + {.0001523, -.0004956, -.0023281, .6905171}, + {-.0000396, .0001181, .0006631, .3858830}}, + std::vector{5, 5, 5, 2}, std::vector{5, 5, 5, 0}), + SlaterTypeAtomicShell(3, + std::vector{31.067912, 19.143075, + 12.571937, 8.226585, + 7.787099, 6.101665}, + std::vector{4, 4, 4, 5, 4, 4}, + std::vector>{{.0180325}, + {.2523892}, + {.5188325}, + {-.1870913}, + {.4687865}, + {.0162251}}, + std::vector{7}, std::vector{7})})}, + {91, + SlaterTypeAtom( + 91, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Pa + * + * Etot=-25007.109683472 Ekin=25007.109737912 + */ + SlaterTypeAtomicShell( + 0, + std::vector{105.154520, 88.309408, 73.179755, + 42.592913, 38.076008, 26.773490, 21.322733, + 11.450486, 11.452736, 6.017261, 4.935803, + 2.561338, + 1.895353, + .856942, .621841}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.1256606, .0341863, -.0098148, .0049203, -.0039166, + .0013294, -.0005253}, + {.8762828, -.3929341, .1805054, -.0930729, .0474400, + -.0195784, .0057118}, + {-.0024453, -.2529999, .1429047, -.0750685, .0348917, + -.0150876, .0040729}, + {.0033408, 1.1836090, -.6347507, .3322846, -.1590664, + .0677603, -.0187601}, + {-.0027538, .0944246, -.5110795, .3244885, -.1764763, + .0734501, -.0215980}, + {.0026076, -.0001147, .7921960, -.1678046, .0697701, + -.0196615, .0080482}, + {-.0018538, .0004194, .7040066, -1.3410496, .7603860, + -.3410921, .0931346}, + {-.0007395, .0003408, -.0100891, -.1259436, -.5777359, + .3305801, -.1048969}, + {.0009385, -.0006043, .0220511, 1.6904088, -1.1024108, + .5037307, -.1390012}, + {.0004092, -.0000678, .0010291, .0375163, 1.3130828, + -.4690024, .1375514}, + {-.0002786, .0000519, -.0007053, -.0146173, .3705680, + -.8526638, .2741537}, + {.0000622, -.0000125, .0001281, .0012028, .0056215, + 1.1336456, -.3643954}, + {-.0000350, .0000064, -.0000581, -.0006289, -.0005017, + .2850500, -.2421426}, + {.0000089, -.0000016, .0000128, .0001158, .0000493, + -.0027314, .6272943}, + {-.0000046, .0000008, -.0000064, -.0000569, -.0000165, + .0012535, .5138243}}, + std::vector{1, 1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{86.263329, 48.638467, 43.514489, 26.497383, + 26.436470, 14.678283, + 14.575967, 10.410317, + 5.938724, 4.794282, 2.231963, 1.512972}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-.0051917, -.0016486, .0005302, -.0001552, .0001053}, + {-.7487456, -.3876137, .2012140, -.0956927, .0371577}, + {-.2615860, -.2510255, .1363246, -.0632814, .0255950}, + {-.0325777, .6832306, -.4066721, .2041402, -.0801994}, + {.0201456, .3603350, -.3894187, .2414667, -.0900730}, + {.0085048, -.1465943, .7641091, -.1407530, .0800143}, + {-.0101368, .2908115, -.4015112, .3687073, -.1809388}, + {-.0032442, .0303849, .7711521, -1.4760476, .6372965}, + {.0007086, -.0048395, .0180593, .8613806, -.1791618}, + {-.0003815, .0022274, -.0049677, .7035924, -.8508784}, + {.0000397, -.0001929, .0002054, .0105120, 1.0531476}, + {-.0000157, .0000739, -.0000829, -.0024280, .2499894}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{58.112116, 33.309553, 27.538253, 18.230484, + 14.427148, 11.238129, + 7.505177, 5.250125, 3.548260, 1.994271, + 1.159970}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0030067, -.0011295, .0005736, -.0000836}, + {.4513832, -.2510022, .1095359, -.0327833}, + {.5010479, -.3159392, .1473926, -.0419761}, + {.1583126, .0639931, -.0786231, .0115698}, + {-.0598390, .5186800, -.1771675, .0850987}, + {.0213613, .5189943, -.5061559, .1222370}, + {-.0049186, .0498426, .3506529, -.0697808}, + {.0018888, -.0071428, .7776464, -.3881995}, + {-.0005614, .0015206, .1516008, .0610383}, + {.0001250, -.0003411, .0000430, .6759252}, + {-.0000352, .0000775, -.0001011, .4204505}}, + std::vector{5, 5, 5, 1}, std::vector{5, 5, 5, 0}), + SlaterTypeAtomicShell( + 3, + std::vector{31.632165, 19.500417, 12.787924, 8.093836, + 7.520518, 4.364677, 2.642847, 1.592222}, + std::vector{4, 4, 4, 5, 4, 4, 4, 4}, + std::vector>{{.0174072, -.0050467}, + {.2513461, -.0859573}, + {.5307624, -.1560222}, + {-.2857608, .2457048}, + {.5656323, -.2181933}, + {.0005997, .5327375}, + {.0000249, .4243645}, + {.0000194, .1168648}}, + std::vector{7, 2}, std::vector{7, 0})})}, + {92, + SlaterTypeAtom( + 92, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for U + * + * Etot=-25664.33807536 Ekin=25664.338196191 + */ + SlaterTypeAtomicShell( + 0, + std::vector{105.948569, 89.207514, 73.824657, + 43.135437, 38.435041, 27.065952, 21.462052, + 11.698336, 11.694677, 6.183263, 5.092883, + 2.598643, + 1.915613, + 0.863923, + 0.624455}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.1314908, 0.0360605, -0.0104367, 0.0054282, -0.0042967, + 0.0014728, -0.0005596}, + {0.8707000, -0.3958082, 0.1817428, -0.0941977, 0.0484274, + -0.0199500, 0.0057314}, + {-0.0027993, -0.2543688, 0.1442157, -0.0757363, 0.0353325, + -0.0152640, 0.0040598}, + {0.0034122, 1.1844169, -0.6366599, 0.3337270, -0.1605925, + 0.0683254, -0.0186350}, + {-0.0028187, 0.0972836, -0.5195679, 0.3331668, -0.1830407, + 0.0761320, -0.0220267}, + {0.0026946, -0.0023122, 0.8245638, -0.1999833, 0.0905686, + -0.0284888, 0.0104142}, + {-0.0019406, 0.0016114, 0.6819648, -1.3362989, 0.7577003, + -0.3396144, 0.0911806}, + {-0.0008001, 0.0007082, -0.0072509, -0.1067436, -0.6211925, + 0.3534489, -0.1100545}, + {0.0010272, -0.0011048, 0.0174997, 1.6897707, -1.0919565, + 0.4974137, -0.1348177}, + {0.0004334, -0.0002467, 0.0000580, 0.0368797, 1.2764231, + -0.4438245, 0.1282830}, + {-0.0002902, 0.0001694, -0.0000975, -0.0137299, 0.4240410, + -0.8753248, 0.2754573}, + {0.0000596, -0.0000351, 0.0000098, 0.0009063, 0.0062788, + 1.1316892, -0.3579043}, + {-0.0000337, 0.0000192, 0.0000061, -0.0004794, -0.0008014, + 0.2752913, -0.2339463}, + {0.0000087, -0.0000049, -0.0000029, 0.0000846, 0.0001061, + -0.0028955, 0.6309013}, + {-0.0000045, 0.0000025, 0.0000016, -0.0000410, -0.0000447, + 0.0013112, 0.5074851}}, + std::vector{1, 1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{87.226042, 49.213004, 44.065058, 26.877372, + 26.873584, 14.962805, + 14.943929, 10.636528, + 6.102765, 4.908426, 2.276364, 1.544958}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-0.0051249, -0.0016296, 0.0005308, -0.0001544, 0.0001039}, + {-0.7482162, -0.3878068, 0.2019396, -0.0967574, 0.0374712}, + {-0.2616987, -0.2507736, 0.1366214, -0.0637979, 0.0257179}, + {-0.0334721, 0.6725172, -0.3976681, 0.2011532, -0.0788096}, + {0.0207619, 0.3640839, -0.3881445, 0.2432007, -0.0906799}, + {0.0084427, -0.1444753, 0.7651783, -0.1247374, 0.0696329}, + {-0.0101210, 0.2942467, -0.4382001, 0.3990900, -0.1936617}, + {-0.0033276, 0.0315213, 0.7935277, -1.5366656, 0.6684159}, + {0.0007073, -0.0049035, 0.0191574, 0.8571387, -0.1924570}, + {-0.0003724, 0.0021978, -0.0050914, 0.7235066, -0.8406671}, + {0.0000387, -0.0001905, 0.0002247, 0.0105908, 1.0397185}, + {-0.0000154, 0.0000735, -0.0000905, -0.0024430, + 0.2585087}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{59.265068, 33.881203, 28.053792, 18.841775, + 14.814453, 11.425834, 7.475720, 5.271222, + 3.534011, 2.016503, 1.175780}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {0.0027152, -0.0010121, 0.0005306, -0.0000765}, + {0.4452939, -0.2486259, 0.1096356, -0.0328603}, + {0.5000852, -0.3169844, 0.1495831, -0.0427889}, + {0.1598839, 0.0339453, -0.0599203, 0.0076067}, + {-0.0505788, 0.5362811, -0.2012601, 0.0873852}, + {0.0172429, 0.5327484, -0.5089289, 0.1303788}, + {-0.0040324, 0.0445032, 0.4056180, -0.0935432}, + {0.0016720, -0.0073936, 0.7518230, -0.3848184}, + {-0.0005060, 0.0016063, 0.1266983, 0.0913131}, + {0.0001200, -0.0003694, -0.0005318, 0.6762321}, + {-0.0000336, 0.0000865, 0.0000319, 0.4057067}}, + std::vector{5, 5, 5, 1}, std::vector{5, 5, 5, 0}), + SlaterTypeAtomicShell( + 3, + std::vector{32.058387, 19.789922, 12.960840, 8.199212, + 7.637119, 4.494502, 2.762193, 1.697246}, + std::vector{4, 4, 4, 5, 4, 4, 4, 4}, + std::vector>{{0.0173262, -0.0052546}, + {0.2535423, -0.0902488}, + {0.5411790, -0.1678375}, + {-0.2693791, 0.2490057}, + {0.5353342, -0.2087695}, + {0.0007264, 0.5444776}, + {0.0000012, 0.4097294}, + {0.0000267, 0.1029628}}, + std::vector{7, 3}, std::vector{7, 0})})}, + {93, + SlaterTypeAtom( + 93, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Np + * + * Etot=-26331.454763705 Ekin=26331.454764105 + */ + SlaterTypeAtomicShell( + 0, + std::vector{106.891398, 90.150737, 74.606109, + 43.599769, 38.823091, 27.355986, 21.621181, + 11.948682, 11.945786, 6.351323, 5.241219, + 2.630257, + 1.923696, + 0.878188, + 0.631665}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.1343917, 0.0368104, -0.0105433, 0.0056178, -0.0045077, + 0.0015484, -0.0005747}, + {0.8678982, -0.3970082, 0.1821941, -0.0948431, 0.0491461, + -0.0201991, 0.0057232}, + {-0.0029337, -0.2546249, 0.1447526, -0.0760545, 0.0356050, + -0.0153526, 0.0040282}, + {0.0034179, 1.1868140, -0.6390351, 0.3355096, -0.1622336, + 0.0688821, -0.0185318}, + {-0.0028359, 0.0953727, -0.5239401, 0.3390005, -0.1880471, + 0.0781109, -0.0222755}, + {0.0027276, -0.0024525, 0.8498045, -0.2242182, 0.1070633, + -0.0354662, 0.0122246}, + {-0.0019933, 0.0016558, 0.6643896, -1.3368266, 0.7571182, + -0.3386774, 0.0895205}, + {-0.0008405, 0.0007142, -0.0048067, -0.0823746, -0.6676425, + 0.3774725, -0.1154583}, + {0.0010931, -0.0011328, 0.0134876, 1.6835920, -1.0760378, + 0.4880384, -0.1300636}, + {0.0004426, -0.0002366, -0.0007013, 0.0359330, 1.2369751, + -0.4223888, 0.1204914}, + {-0.0002907, 0.0001595, 0.0003561, -0.0125797, 0.4790863, + -0.8931137, 0.2757327}, + {0.0000555, -0.0000307, -0.0000635, 0.0006273, 0.0066803, + 1.1379661, -0.3556423}, + {-0.0000317, 0.0000168, 0.0000461, -0.0003354, -0.0010071, + 0.2577664, -0.2247304}, + {0.0000086, -0.0000045, -0.0000133, 0.0000551, 0.0001516, + -0.0033857, 0.6115717}, + {-0.0000044, 0.0000023, 0.0000069, -0.0000255, -0.0000661, + 0.0014761, 0.5262049}}, + std::vector{1, 1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{88.714203, 49.950385, 44.755714, 27.391391, + 27.389735, 15.204118, + 14.501265, 10.837432, + 6.297562, 5.026719, 2.313627, 1.567881}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-0.0048270, -0.0015541, 0.0005013, -0.0001454, 0.0001005}, + {-0.7422903, -0.3849882, 0.2010913, -0.0969912, 0.0374270}, + {-0.2670696, -0.2512748, 0.1368927, -0.0643617, 0.0258674}, + {-0.0356388, 0.6418773, -0.3751215, 0.1901189, -0.0742010}, + {0.0218842, 0.3810820, -0.3935642, 0.2457944, -0.0912397}, + {0.0108430, -0.2163944, 0.8841048, -0.2175893, 0.1119455}, + {-0.0126169, 0.3756981, -0.5804887, 0.5330546, -0.2553151}, + {-0.0033194, 0.0286987, 0.8061956, -1.5975648, 0.6970016}, + {0.0007071, -0.0046485, 0.0192812, 0.8424604, -0.2006762}, + {-0.0003571, 0.0019768, -0.0046104, 0.7591643, -0.8345362}, + {0.0000371, -0.0001713, 0.0002056, 0.0104748, 1.0321561}, + {-0.0000149, 0.0000666, -0.0000843, -0.0024021, + 0.2596025}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{60.460372, 34.353800, 28.467124, 19.209070, + 14.954731, 11.585351, 7.657167, 5.376603, + 3.587342, 2.054373, 1.197641}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {0.0025074, -0.0009314, 0.0004951, -0.0000702}, + {0.4434644, -0.2486235, 0.1107118, -0.0331798}, + {0.4999990, -0.3190699, 0.1520348, -0.0435882}, + {0.1592036, 0.0322588, -0.0578188, 0.0076451}, + {-0.0479455, 0.5559391, -0.2141228, 0.0909319}, + {0.0173030, 0.5151074, -0.5171513, 0.1329712}, + {-0.0040757, 0.0429752, 0.4253201, -0.1006215}, + {0.0016040, -0.0065541, 0.7519919, -0.3868394}, + {-0.0004827, 0.0014416, 0.1204323, 0.1015471}, + {0.0001158, -0.0003336, -0.0005976, 0.6756351}, + {-0.0000325, 0.0000803, 0.0001207, 0.4010019}}, + std::vector{5, 5, 5, 1}, std::vector{5, 5, 5, 0}), + SlaterTypeAtomicShell( + 3, + std::vector{32.467146, 20.059113, 13.102908, 8.251545, + 7.711586, 4.587557, 2.847582, 1.776473}, + std::vector{4, 4, 4, 5, 4, 4, 4, 4}, + std::vector>{{0.0173290, -0.0054495}, + {0.2570496, -0.0942117}, + {0.5549359, -0.1800340}, + {-0.2495822, 0.2512498}, + {0.4970536, -0.1889442}, + {0.0010352, 0.5524970}, + {-0.0000734, 0.3919522}, + {0.0000457, 0.0936136}}, + std::vector{7, 4}, std::vector{7, 0})})}, + {94, + SlaterTypeAtom( + 94, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Pu + * + * Etot=-27008.719247227 Ekin=27008.719238005 + */ + SlaterTypeAtomicShell( + 0, + std::vector{107.536668, 91.001119, 75.300845, + 44.082884, 39.184732, 27.656392, 21.755071, + 12.225155, 12.224417, 6.549731, 5.344848, + 2.619722, + 1.934627, + .814951, .595810}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.1436556, .0384552, -.0108789, .0059652, -.0048504, + .0016712, -.0006464}, + {.8589779, -.3997613, .1831559, -.0957899, .0499698, + -.0200630, .0054881}, + {-.0034071, -.2548158, .1454995, -.0764420, .0357783, + -.0150051, .0036628}, + {.0035098, 1.1893240, -.6418875, .3374439, -.1634792, + .0676024, -.0171369}, + {-.0029156, .0943748, -.5300659, .3462940, -.1936684, + .0787458, -.0216858}, + {.0028110, -.0030589, .8780865, -.2544247, .1280517, + -.0444394, .0151179}, + {-.0020805, .0019434, .6462112, -1.3344042, .7497862, + -.3251499, .0796825}, + {-.0008883, .0007847, -.0016041, -.0464556, -.7227331, + .4000135, -.1185972}, + {.0011832, -.0012633, .0081125, 1.6681655, -1.0435061, + .4580358, -.1133358}, + {.0004202, -.0002363, -.0015257, .0339193, 1.1736051, + -.4401745, .1304115}, + {-.0002610, .0001503, .0007922, -.0102222, .5539151, + -.8160559, .2240666}, + {.0000493, -.0000283, -.0001330, .0004367, .0067195, + 1.0496782, -.2878553}, + {-.0000281, .0000155, .0000835, -.0002406, -.0011027, + .3014185, -.2343831}, + {.0000072, -.0000039, -.0000215, .0000318, .0001579, + -.0032962, .7013616}, + {-.0000040, .0000022, .0000122, -.0000159, -.0000788, + .0016022, .4186423}}, + std::vector{1, 1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{90.239526, 50.777857, 45.540763, 27.998986, + 27.995154, 15.561206, + 14.518508, 11.137490, + 6.391201, 5.039168, 2.307997, 1.580052}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-.0045190, -.0014786, .0004775, -.0001273, .0000794}, + {-.7333913, -.3805807, .1993453, -.0965141, .0360158}, + {-.2747242, -.2513376, .1368721, -.0643105, .0247544}, + {-.0394074, .5962364, -.3406972, .1726608, -.0651927}, + {.0240194, .4031346, -.3965095, .2481790, -.0908506}, + {.0129158, -.2722243, .9610987, -.2563021, .1102291}, + {-.0152814, .4555404, -.7647791, .6768772, -.3068832}, + {-.0031190, .0199546, .8869277, -1.6919159, .7386558}, + {.0006333, -.0034783, .0200532, .9001289, -.2889960}, + {-.0003160, .0014264, -.0044921, .7029094, -.6988913}, + {.0000366, -.0001393, .0002515, .0103642, .9491279}, + {-.0000152, .0000561, -.0000995, -.0024517, .3129415}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{61.400727, 34.750009, 28.815000, 19.517891, + 14.876307, 11.601501, + 8.051959, 5.509317, 3.624359}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0024160, -.0009037, .0004816}, + {.4446110, -.2502599, .1118385}, + {.4995353, -.3215019, .1538140}, + {.1537642, .0447868, -.0627262}, + {-.0435339, .6093909, -.2385776}, + {.0177018, .4518300, -.5273033}, + {-.0040757, .0390323, .4394790}, + {.0010280, -.0026048, .7687511}, + {-.0001972, .0003716, .1277065}}, + std::vector{5, 5, 5}, std::vector{5, 5, 5}), + SlaterTypeAtomicShell( + 3, + std::vector{32.847883, 20.322362, 13.247147, 8.319856, + 7.796263, 4.624658, 2.844790, 1.765028}, + std::vector{4, 4, 4, 5, 4, 4, 4, 4}, + std::vector>{{.0174196, -.0054853}, + {.2605935, -.0953211}, + {.5671416, -.1850768}, + {-.2306420, .2536835}, + {.4611818, -.1667725}, + {.0013215, .5489358}, + {-.0001339, .3806911}, + {.0000602, .0989754}}, + std::vector{7, 6}, std::vector{7, 0})})}, + {95, + SlaterTypeAtom( + 95, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Am + * + * Etot=-27695.887018041 Ekin=27695.887174718 + */ + SlaterTypeAtomicShell( + 0, + std::vector{108.514351, 91.949998, 76.105473, + 44.549019, 39.617958, 27.944494, 21.936836, + 12.509773, 12.508435, 6.663735, 5.436424, + 2.662610, + 1.961718, + .825118, .602749}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.1460397, .0389136, -.0109858, .0061325, -.0050704, + .0017815, -.0006775}, + {.8566752, -.4005491, .1835816, -.0963816, .0506518, + -.0203065, .0055068}, + {-.0035220, -.2549536, .1457190, -.0766169, .0359256, + -.0149782, .0036111}, + {.0035220, 1.1910776, -.6433276, .3387576, -.1647040, + .0678004, -.0170005}, + {-.0029320, .0926845, -.5322748, .3502018, -.1976515, + .0803468, -.0219235}, + {.0028444, -.0028822, .8949320, -.2697073, .1406855, + -.0503220, .0166608}, + {-.0021445, .0018647, .6340188, -1.3406216, .7482576, + -.3218277, .0776063}, + {-.0009165, .0007543, .0003242, -.0062252, -.7762846, + .4284102, -.1252341}, + {.0012523, -.0012500, .0046686, 1.6462872, -1.0053026, + .4361602, -.1058402}, + {.0004133, -.0002088, -.0019533, .0336752, 1.1844968, + -.4599069, .1351714}, + {-.0002568, .0001338, .0010268, -.0099841, .5469034, + -.7938077, .2143545}, + {.0000482, -.0000252, -.0001673, .0003999, .0070352, + 1.0383038, -.2797509}, + {-.0000274, .0000137, .0001018, -.0002179, -.0012743, + .3083097, -.2343521}, + {.0000070, -.0000035, -.0000261, .0000266, .0002011, + -.0034847, .6849676}, + {-.0000040, .0000019, .0000147, -.0000130, -.0001031, + .0017022, .4333643}}, + std::vector{1, 1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{91.104106, 51.359787, 46.111052, 28.473803, + 28.476350, 15.819973, + 14.584813, 11.386274, + 6.553568, 5.147036, 2.343903, 1.602802}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-.0045020, -.0014705, .0004760, -.0001280, .0000820}, + {-.7326890, -.3806881, .1999900, -.0973701, .0361360}, + {-.2746159, -.2503600, .1365824, -.0644983, .0247506}, + {-.0406652, .5757745, -.3252391, .1652237, -.0620665}, + {.0247692, .4111776, -.3973227, .2491890, -.0904064}, + {.0141849, -.3105350, 1.0201164, -.2906020, .1244550}, + {-.0168016, .5097992, -.8823064, .7910788, -.3558312}, + {-.0030283, .0126433, .9319989, -1.7800021, .7758419}, + {.0006250, -.0029013, .0214162, .8914003, -.2924829}, + {-.0003067, .0011482, -.0046461, .7233854, -.6929968}, + {.0000356, -.0001126, .0002754, .0103265, .9387166}, + {-.0000149, .0000456, -.0001096, -.0024473, .3181897}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{62.341082, 35.192142, 29.205796, 19.795476, + 15.067734, 11.821831, + 8.312521, 5.652153, 3.713707}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0023061, -.0008545, .0004640}, + {.4438410, -.2508651, .1130190}, + {.4994426, -.3231736, .1560230}, + {.1551124, .0433156, -.0635875}, + {-.0451968, .6163186, -.2359800}, + {.0190414, .4435902, -.5495609}, + {-.0043878, .0414950, .4427289}, + {.0010181, -.0023050, .7787461}, + {-.0001955, .0003646, .1300230}}, + std::vector{5, 5, 5}, std::vector{5, 5, 5}), + SlaterTypeAtomicShell( + 3, + std::vector{33.485222, 20.732321, 13.553845, 8.696144, + 8.184470, 4.844213, 2.996931, 1.866870}, + std::vector{4, 4, 4, 5, 4, 4, 4, 4}, + std::vector>{{.0165266, -.0052732}, + {.2558343, -.0962791}, + {.5650694, -.1867930}, + {-.2009870, .2528636}, + {.4385830, -.1842378}, + {.0017356, .5515984}, + {-.0002246, .3850291}, + {.0000521, .1022711}}, + std::vector{7, 7}, std::vector{7, 0})})}, + {96, + SlaterTypeAtom( + 96, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Cm + * + * Etot=-28392.770961608 Ekin=28392.770991566 + */ + SlaterTypeAtomicShell( + 0, + std::vector{109.612751, 92.936745, 76.950992, + 44.998600, 40.035230, 28.287682, 22.155737, + 12.809142, 12.807190, 6.672423, 5.474202, + 2.789448, + 2.064744, + 0.896377, + 0.641591}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.1457739, 0.0389593, -0.0109770, 0.0061165, -0.0051989, + 0.0018885, -0.0006867}, + {0.8569268, -0.4006377, 0.1837645, -0.0966925, 0.0512726, + -0.0209909, 0.0058217}, + {-0.0035053, -0.2550422, 0.1458250, -0.0768871, 0.0361854, + -0.0153598, 0.0038834}, + {0.0035054, 1.1931275, -0.6448156, 0.3404227, -0.1663909, + 0.0698018, -0.0181982}, + {-0.0029462, 0.0902015, -0.5360095, 0.3538549, -0.2019402, + 0.0839028, -0.0233991}, + {0.0028771, -0.0025719, 0.9037776, -0.2769535, 0.1495896, + -0.0556004, 0.0179369}, + {-0.0021975, 0.0016864, 0.6316244, -1.3521588, 0.7495505, + -0.3275466, 0.0826867}, + {-0.0009325, 0.0006859, 0.0021603, 0.0429812, -0.8321985, + 0.4675772, -0.1384611}, + {0.0013121, -0.0011829, 0.0013414, 1.6133999, -0.9563855, + 0.4193337, -0.1058510}, + {0.0004205, -0.0001750, -0.0024854, 0.0351851, 1.3017975, + -0.5171379, 0.1492857}, + {-0.0002780, 0.0001203, 0.0014269, -0.0119188, 0.4252356, + -0.7981327, 0.2329953}, + {0.0000571, -0.0000250, -0.0002538, 0.0006370, 0.0073113, + 1.0595774, -0.3053938}, + {-0.0000317, 0.0000132, 0.0001472, -0.0003243, -0.0012961, + 0.3270210, -0.2457436}, + {0.0000075, -0.0000031, -0.0000345, 0.0000416, 0.0002062, + -0.0022251, 0.6229734}, + {-0.0000040, 0.0000016, 0.0000182, -0.0000195, -0.0000985, + 0.0010915, 0.5052593}}, + std::vector{1, 1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{92.375643, 52.048311, 46.755479, 28.969843, + 28.937060, 16.155524, + 15.030526, 11.614807, + 6.659121, 5.292248, 2.433730, 1.651093}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-0.0043285, -0.0014223, 0.0004718, -0.0001210, 0.0000886}, + {-0.7287062, -0.3789511, 0.1996065, -0.0979745, 0.0373032}, + {-0.2779879, -0.2505372, 0.1371473, -0.0650980, 0.0257901}, + {-0.0422379, 0.5540005, -0.3090416, 0.1583838, -0.0610327}, + {0.0255911, 0.4242144, -0.3994093, 0.2534729, -0.0933263}, + {0.0141049, -0.2981920, 1.0096628, -0.2676226, 0.1231104}, + {-0.0167307, 0.4990899, -0.9117542, 0.8006235, -0.3704743}, + {-0.0033257, 0.0193092, 0.9549671, -1.8165633, 0.8059597}, + {0.0006811, -0.0035789, 0.0234032, 0.8898696, -0.2668566}, + {-0.0003456, 0.0015032, -0.0057131, 0.7310071, -0.7651239}, + {0.0000377, -0.0001378, 0.0003092, 0.0100743, 0.9962628}, + {-0.0000152, 0.0000543, -0.0001223, -0.0022957, + 0.2836083}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{63.281438, 35.762624, 29.732643, 20.338402, + 15.629075, 12.194421, 8.106496, 5.645416, + 3.705816, 2.098537, 1.201851}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {0.0021388, -0.0007807, 0.0004338, -0.0000442}, + {0.4379510, -0.2485072, 0.1133748, -0.0322109}, + {0.4977560, -0.3228816, 0.1577942, -0.0427339}, + {0.1624925, 0.0128543, -0.0462592, 0.0037513}, + {-0.0428277, 0.5816735, -0.2330614, 0.0927599}, + {0.0162799, 0.5063575, -0.5502053, 0.1356400}, + {-0.0037116, 0.0412005, 0.4864189, -0.1185316}, + {0.0013245, -0.0056060, 0.7395945, -0.3624088}, + {-0.0003900, 0.0012931, 0.0996661, 0.1315444}, + {0.0000942, -0.0002952, -0.0009050, 0.6580025}, + {-0.0000268, 0.0000756, 0.0002808, 0.4023585}}, + std::vector{5, 5, 5, 1}, std::vector{5, 5, 5, 0}), + SlaterTypeAtomicShell( + 3, + std::vector{33.822758, 20.974594, 13.682058, 8.829274, + 8.445016, 4.983619, 3.134988, 1.990129}, + std::vector{4, 4, 4, 5, 4, 4, 4, 4}, + std::vector>{{0.0167613, -0.0056270}, + {0.2600937, -0.1024179}, + {0.5789462, -0.2022137}, + {-0.1389546, 0.2395839}, + {0.3587465, -0.1557370}, + {0.0028061, 0.5680970}, + {-0.0004387, 0.3696676}, + {0.0000925, 0.0803504}}, + std::vector{7, 7}, std::vector{7, 0})})}, + {97, + SlaterTypeAtom( + 97, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Bk + * + * Etot=-29099.83139408 Ekin=29099.831194369 + */ + SlaterTypeAtomicShell( + 0, + std::vector{110.699843, 93.919675, 77.746438, + 45.481241, 40.473190, 28.589737, 22.356593, + 13.102682, 13.101116, 6.776123, 5.561570, + 2.835207, + 2.098815, + .910937, .649692}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.1457679, .0394389, -.0111785, .0063240, -.0054226, + .0019958, -.0007173}, + {.8569284, -.4013003, .1842221, -.0972803, .0519146, + -.0212320, .0058624}, + {-.0035086, -.2556131, .1462231, -.0771630, .0363682, + -.0153755, .0038612}, + {.0034974, 1.1943747, -.6458938, .3415480, -.1674477, + .0700279, -.0181513}, + {-.0029511, .0895413, -.5385884, .3576288, -.2058191, + .0855049, -.0237393}, + {.0029067, -.0027239, .9161492, -.2881508, .1604951, + -.0607443, .0193666}, + {-.0022621, .0018006, .6236080, -1.3597697, .7460039, + -.3235534, .0808033}, + {-.0009572, .0007151, .0035950, .0873811, -.8886224, + .4972771, -.1460761}, + {.0013806, -.0012552, -.0015996, 1.5847192, -.9085497, + .3929104, -.0976081}, + {.0004128, -.0001742, -.0026680, .0365353, 1.3133997, + -.5347427, .1541836}, + {-.0002742, .0001204, .0015315, -.0126901, .4141148, + -.7777131, .2246120}, + {.0000565, -.0000251, -.0002681, .0007651, .0077828, + 1.0483251, -.2974203}, + {-.0000313, .0000132, .0001542, -.0003906, -.0015242, + .3346769, -.2491092}, + {.0000073, -.0000031, -.0000355, .0000560, .0002501, + -.0020504, .6123837}, + {-.0000039, .0000016, .0000186, -.0000269, -.0001204, + .0010264, .5156076}}, + std::vector{1, 1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{93.295612, 52.603107, 47.296425, 29.420392, + 29.414711, 16.415002, + 15.073667, 11.874683, + 6.802757, 5.389001, 2.469651, 1.672196}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-.0043066, -.0014050, .0004688, -.0001218, .0000907}, + {-.7290202, -.3795963, .2004933, -.0988946, .0375163}, + {-.2770461, -.2494507, .1368775, -.0652655, .0258156}, + {-.0430827, .5373019, -.2959189, .1518435, -.0583176}, + {.0260676, .4278123, -.3974160, .2528225, -.0924686}, + {.0152188, -.3421105, 1.0753345, -.3072139, .1396928}, + {-.0181468, .5623898, -1.0493721, .9351706, -.4300417}, + {-.0030618, .0089462, 1.0134902, -1.9160768, .8512364}, + {.0006412, -.0027647, .0247082, .8914367, -.2775313}, + {-.0003229, .0011281, -.0059049, .7382556, -.7538785}, + {.0000355, -.0001046, .0003336, .0098753, .9925248}, + {-.0000144, .0000414, -.0001312, -.0022330, .2835106}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{64.293214, 36.233835, 30.164001, 20.837165, + 15.686011, 12.214648, + 8.219944, 5.676054, 3.664204, 2.075910, + 1.176063}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0020207, -.0007475, .0004090, -.0000349}, + {.4361436, -.2483343, .1141664, -.0310459}, + {.4958913, -.3240069, .1591904, -.0412544}, + {.1604699, .0106592, -.0397578, .0027386}, + {-.0355344, .6308654, -.2756870, .0989814}, + {.0145153, .4628888, -.5355496, .1275632}, + {-.0034852, .0351893, .5357972, -.1340026}, + {.0011502, -.0040579, .7249167, -.3339863}, + {-.0003344, .0009485, .0833506, .1442840}, + {.0000845, -.0002289, -.0013088, .6443847}, + {-.0000239, .0000564, .0003197, .4067204}}, + std::vector{5, 5, 5, 1}, std::vector{5, 5, 5, 0}), + SlaterTypeAtomicShell( + 3, + std::vector{34.300865, 21.309989, 13.913638, 8.985940, + 8.603271, 5.070205, 3.182839, 2.022226}, + std::vector{4, 4, 4, 5, 4, 4, 4, 4}, + std::vector>{{.0164484, -.0056095}, + {.2589570, -.1037726}, + {.5839797, -.2079473}, + {-.1352509, .2528897}, + {.3500958, -.1545272}, + {.0028374, .5710814}, + {-.0003389, .3592487}, + {.0001078, .0772493}}, + std::vector{7, 7}, std::vector{7, 1})})}, + {98, + SlaterTypeAtom( + 98, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Cf + * + * Etot=-29817.418706498 Ekin=29817.418749675 + */ + SlaterTypeAtomicShell( + 0, + std::vector{111.875922, 94.929823, 78.603768, + 45.933619, 40.930233, 28.869705, 22.532170, + 13.352997, 13.352629, 7.005320, 5.716672, + 2.804739, + 2.067300, + 0.845180, + 0.612276}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.1438653, 0.0393326, -0.0111501, 0.0064546, -0.0055045, + 0.0019724, -0.0007332}, + {0.8587662, -0.4011032, 0.1843192, -0.0977235, 0.0522586, + -0.0208203, 0.0055153}, + {-0.0034235, -0.2558131, 0.1463017, -0.0771950, 0.0364529, + -0.0150197, 0.0034926}, + {0.0034641, 1.1961259, -0.6469928, 0.3424971, -0.1682442, + 0.0685613, -0.0166608}, + {-0.0029303, 0.0871355, -0.5390839, 0.3606379, -0.2082502, + 0.0843203, -0.0224730}, + {0.0028988, -0.0020908, 0.9304552, -0.3026099, 0.1705347, + -0.0635043, 0.0201323}, + {-0.0023015, 0.0014621, 0.6127751, -1.3660880, 0.7443860, + -0.3136633, 0.0719339}, + {-0.0009869, 0.0006103, 0.0056422, 0.1076020, -0.9306212, + 0.5065497, -0.1430550}, + {0.0014403, -0.0011101, -0.0056517, 1.5805752, -0.8870488, + 0.3711586, -0.0842184}, + {0.0003938, -0.0001229, -0.0028968, 0.0366072, 1.2037579, + -0.4956960, 0.1431913}, + {-0.0002457, 0.0000820, 0.0015487, -0.0112758, 0.5363006, + -0.7517861, 0.1931930}, + {0.0000456, -0.0000157, -0.0002425, 0.0005881, 0.0077201, + 0.9885804, -0.2510578}, + {-0.0000255, 0.0000081, 0.0001399, -0.0003124, -0.0015564, + 0.3484117, -0.2392202}, + {0.0000062, -0.0000019, -0.0000332, 0.0000466, 0.0002524, + -0.0029144, 0.6842411}, + {-0.0000035, 0.0000011, 0.0000188, -0.0000246, -0.0001332, + 0.0014694, 0.4275269}}, + std::vector{1, 1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{94.276359, 53.232647, 47.902836, 29.893329, + 29.884412, 16.680927, + 15.262992, 12.121953, + 6.992505, 5.450385, 2.459366, 1.676074}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-0.0042445, -0.0013877, 0.0004708, -0.0001242, 0.0000845}, + {-0.7269172, -0.3788920, 0.2006187, -0.0991731, 0.0363127}, + {-0.2783860, -0.2489153, 0.1369209, -0.0654102, 0.0248770}, + {-0.0445325, 0.5186532, -0.2822518, 0.1448658, -0.0537443}, + {0.0268499, 0.4355608, -0.3979065, 0.2530579, -0.0900228}, + {0.0159588, -0.3636972, 1.1096284, -0.3204079, 0.1333142}, + {-0.0190442, 0.5954029, -1.1389670, 1.0245052, -0.4521538}, + {-0.0030802, 0.0055279, 1.0553365, -1.9965948, 0.8671024}, + {0.0006142, -0.0025242, 0.0256213, 0.8855063, -0.3080866}, + {-0.0002911, 0.0009541, -0.0053179, 0.7550227, -0.6731104}, + {0.0000338, -0.0000972, 0.0003535, 0.0101604, 0.9096380}, + {-0.0000143, 0.0000399, -0.0001403, -0.0023664, + 0.3369377}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{65.304989, 36.639006, 30.509173, 21.007637, + 15.708765, 12.348554, 8.848061, 5.968833, + 3.898454}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {0.0019301, -0.0007068, 0.0004005}, + {0.4369901, -0.2497374, 0.1150118}, + {0.4968820, -0.3265685, 0.1612201}, + {0.1596459, 0.0203560, -0.0484321}, + {-0.0390571, 0.6629813, -0.2718837}, + {0.0177828, 0.4160922, -0.5790154}, + {-0.0043631, 0.0401529, 0.4944454}, + {0.0008966, -0.0015168, 0.7769690}, + {-0.0001758, 0.0003440, 0.1191100}}, + std::vector{5, 5, 5}, std::vector{5, 5, 5}), + SlaterTypeAtomicShell( + 3, + std::vector{34.834611, 21.648291, 14.121613, 9.268811, + 9.107124, 5.183159, 3.200821, 1.986833}, + std::vector{4, 4, 4, 5, 4, 4, 4, 4}, + std::vector>{{0.0159877, -0.0053753}, + {0.2584705, -0.1029228}, + {0.5923681, -0.2066520}, + {-0.0682969, 0.2367190}, + {0.2771927, -0.1375522}, + {0.0034340, 0.5589028}, + {-0.0002859, 0.3656115}, + {0.0001446, 0.0954020}}, + std::vector{7, 7}, std::vector{7, 3})})}, + {99, + SlaterTypeAtom( + 99, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Es + * + * Etot=-30544.971971799 Ekin=30544.972073537 + */ + SlaterTypeAtomicShell( + 0, + std::vector{113.057181, 95.941596, 79.416372, + 46.420884, 41.383502, 29.196911, 22.759322, + 13.642658, 13.642655, 7.115866, 5.812747, + 2.845530, + 2.094916, + .852686, .616339}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.1419005, .0395710, -.0113946, .0066097, -.0056652, + .0020331, -.0007459}, + {.8606608, -.4013389, .1847590, -.0981965, .0527739, + -.0209549, .0055085}, + {-.0033386, -.2565251, .1465841, -.0774860, .0366503, + -.0150389, .0034642}, + {.0034388, 1.1969701, -.6474645, .3434268, -.1691562, + .0686639, -.0165407}, + {-.0029247, .0868766, -.5418164, .3636321, -.2114515, + .0853726, -.0225860}, + {.0029161, -.0023335, .9361168, -.3069887, .1772964, + -.0663777, .0208296}, + {-.0023532, .0016611, .6112334, -1.3770720, .7416387, + -.3099981, .0700393}, + {-.0010049, .0006804, .0070614, .1504028, -.9850523, + .5323505, -.1485996}, + {.0014981, -.0012383, -.0086374, 1.5506589, -.8375474, + .3447785, -.0763100}, + {.0003853, -.0001415, -.0030833, .0383352, 1.2031217, + -.5005692, .1434700}, + {-.0002411, .0000941, .0016558, -.0121244, .5367645, + -.7404148, .1879379}, + {.0000442, -.0000177, -.0002550, .0006924, .0080291, + .9771131, -.2447455}, + {-.0000246, .0000093, .0001462, -.0003664, -.0017032, + .3554018, -.2386982}, + {.0000059, -.0000022, -.0000345, .0000591, .0002810, + -.0028443, .6792990}, + {-.0000034, .0000012, .0000196, -.0000317, -.0001493, + .0014407, .4309606}}, + std::vector{1, 1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{94.620539, 53.578603, 48.286953, 32.337911, + 30.388793, 17.224036, + 17.059945, 12.319790, + 7.027037, 5.502393, 2.501660, 1.703475}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-.0044414, -.0014721, .0005254, -.0001269, .0000792}, + {-.7337124, -.3829110, .2032428, -.1009905, .0368073}, + {-.2705810, -.2480581, .1371068, -.0651127, .0245227}, + {-.0365660, .4178846, -.2225241, .1160215, -.0430135}, + {.0168048, .5523292, -.4516253, .2882260, -.1038199}, + {.0086423, -.1879467, .8087502, -.0644447, .0146462}, + {-.0107908, .3977531, -.8503501, .6991868, -.3046647}, + {-.0030559, .0344945, 1.0342001, -1.9074558, .8314537}, + {.0005189, -.0044386, .0271219, .9320064, -.3420493}, + {-.0002523, .0017874, -.0062903, .7016593, -.6343600}, + {.0000293, -.0001801, .0004387, .0099792, .8955315}, + {-.0000122, .0000732, -.0001717, -.0023136, .3496188}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{66.137520, 37.115763, 30.941761, 21.376642, + 15.949616, 12.583516, + 9.109259, 6.116274, 3.995607}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0018474, -.0006711, .0003903}, + {.4349363, -.2494555, .1155788}, + {.4959896, -.3273611, .1628010}, + {.1622752, .0130083, -.0452600}, + {-.0391932, .6679902, -.2700131}, + {.0183807, .4138067, -.6009865}, + {-.0045622, .0430046, .4940577}, + {.0008746, -.0012679, .7867131}, + {-.0001735, .0003459, .1234768}}, + std::vector{5, 5, 5}, std::vector{5, 5, 5}), + SlaterTypeAtomicShell( + 3, + std::vector{35.378820, 22.011322, 14.373323, 9.446536, + 9.271063, 5.285284, 3.259830, 2.025012}, + std::vector{4, 4, 4, 5, 4, 4, 4, 4}, + std::vector>{{.0154794, -.0052708}, + {.2560824, -.1036081}, + {.5962524, -.2119565}, + {-.0697409, .2471170}, + {.2762219, -.1395023}, + {.0033936, .5628926}, + {-.0002036, .3587591}, + {.0001508, .0914460}}, + std::vector{7, 7}, std::vector{7, 4})})}, + {100, + SlaterTypeAtom( + 100, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Fm + * + * Etot=-31282.777381624 Ekin=31282.777465902 + */ + SlaterTypeAtomicShell( + 0, + std::vector{114.194993, 96.939536, 80.272446, + 46.871137, 41.840267, 29.525508, 22.997665, + 13.929243, 13.927724, 7.220250, 5.896912, + 2.884439, + 2.118890, + 0.860726, + 0.620714}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.1408700, 0.0394851, -0.0114126, 0.0066378, -0.0057566, + 0.0020730, -0.0007535}, + {0.8616598, -0.4012189, 0.1849384, -0.0985176, 0.0531954, + -0.0210569, 0.0054959}, + {-0.0033009, -0.2566108, 0.1465388, -0.0776110, 0.0367754, + -0.0150162, 0.0034289}, + {0.0034233, 1.1987077, -0.6484021, 0.3446116, -0.1701948, + 0.0687857, -0.0164367}, + {-0.0029287, 0.0844499, -0.5430780, 0.3656603, -0.2140152, + 0.0861939, -0.0226428}, + {0.0029381, -0.0016998, 0.9396990, -0.3090754, 0.1824828, + -0.0687535, 0.0213798}, + {-0.0024059, 0.0013005, 0.6110312, -1.3883210, 0.7388707, + -0.3058988, 0.0681385}, + {-0.0010200, 0.0005568, 0.0082153, 0.1913731, -1.0373638, + 0.5574892, -0.1538622}, + {0.0015523, -0.0010642, -0.0112320, 1.5208755, -0.7884216, + 0.3182334, -0.0685890}, + {0.0003739, -0.0000921, -0.0031699, 0.0401977, 1.2108487, + -0.5133332, 0.1456379}, + {-0.0002344, 0.0000639, 0.0017035, -0.0130686, 0.5286860, + -0.7215356, 0.1811399}, + {0.0000428, -0.0000124, -0.0002600, 0.0008274, 0.0081122, + 0.9691344, -0.2401295}, + {-0.0000238, 0.0000063, 0.0001482, -0.0004357, -0.0017553, + 0.3593683, -0.2372250}, + {0.0000057, -0.0000015, -0.0000350, 0.0000756, 0.0002946, + -0.0028707, 0.6726867}, + {-0.0000033, 0.0000008, 0.0000198, -0.0000410, -0.0001568, + 0.0014535, 0.4364098}}, + std::vector{1, 1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{95.277198, 54.082634, 48.811191, 33.394546, + 30.941803, 17.591402, 17.586481, + 12.569014, 7.131364, 5.581213, 2.539015, + 1.726341}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-0.0045122, -0.0015025, 0.0005450, -0.0001242, 0.0000798}, + {-0.7354322, -0.3842516, 0.2044700, -0.1020537, 0.0369866}, + {-0.2674683, -0.2467221, 0.1366002, -0.0647394, 0.0242940}, + {-0.0364398, 0.3835987, -0.1991211, 0.1040589, -0.0384723}, + {0.0151756, 0.5755022, -0.4550108, 0.2925419, -0.1047998}, + {0.0076801, -0.1778216, 0.7707727, -0.0206699, -0.0057264}, + {-0.0097988, 0.4007038, -0.8818673, 0.7104373, -0.3067326}, + {-0.0027794, 0.0341891, 1.0784983, -1.9535680, 0.8491683}, + {0.0004620, -0.0043278, 0.0283924, 0.9455603, -0.3544645}, + {-0.0002267, 0.0017508, -0.0066914, 0.6895804, -0.6170947}, + {0.0000266, -0.0001788, 0.0004784, 0.0097899, 0.8848237}, + {-0.0000111, 0.0000726, -0.0001864, -0.0022477, + 0.3575362}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{66.970050, 37.554036, 31.341249, 21.738456, + 16.112877, 12.720276, 9.295969, 6.209658, + 4.043504}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {0.0017890, -0.0006497, 0.0003771}, + {0.4343495, -0.2499826, 0.1165277}, + {0.4947945, -0.3283106, 0.1641611}, + {0.1624089, 0.0104194, -0.0424192}, + {-0.0373370, 0.6898988, -0.2862497}, + {0.0180682, 0.3942821, -0.6089090}, + {-0.0046126, 0.0425400, 0.5179644}, + {0.0008258, -0.0010058, 0.7858385}, + {-0.0001651, 0.0003402, 0.1185226}}, + std::vector{5, 5, 5}, std::vector{5, 5, 5}), + SlaterTypeAtomicShell( + 3, + std::vector{35.941015, 22.375531, 14.616611, 9.609589, + 9.535894, 5.379614, 3.315605, 2.061897}, + std::vector{4, 4, 4, 5, 4, 4, 4, 4}, + std::vector>{{0.0149429, -0.0051511}, + {0.2538679, -0.1042033}, + {0.6017065, -0.2181763}, + {-0.0540005, 0.2485000}, + {0.2571561, -0.1306147}, + {0.0035731, 0.5658439}, + {-0.0001186, 0.3514027}, + {0.0001753, 0.0878651}}, + std::vector{7, 7}, std::vector{7, 5})})}, + {101, + SlaterTypeAtom( + 101, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Md + * + * Etot=-32030.932747565 Ekin=32030.932800758 + */ + SlaterTypeAtomicShell( + 0, + std::vector{115.391891, 97.954198, 81.129010, + 47.332097, 42.320127, 29.834074, 23.236958, + 14.207334, 14.206628, 7.354132, 6.016394, + 2.915143, + 2.137287, + 0.868222, + 0.624338}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.1387007, 0.0393327, -0.0114802, 0.0067210, -0.0058566, + 0.0020815, -0.0007466}, + {0.8637621, -0.4009507, 0.1851420, -0.0988838, 0.0536066, + -0.0211037, 0.0054638}, + {-0.0032184, -0.2568815, 0.1464984, -0.0776931, 0.0368801, + -0.0150194, 0.0034090}, + {0.0034018, 1.1999673, -0.6488705, 0.3454397, -0.1710300, + 0.0688760, -0.0163474}, + {-0.0029223, 0.0826898, -0.5431963, 0.3670729, -0.2160638, + 0.0865612, -0.0225590}, + {0.0029566, -0.0011652, 0.9430390, -0.3102048, 0.1867612, + -0.0699546, 0.0215364}, + {-0.0024654, 0.0010186, 0.6091989, -1.3993738, 0.7360743, + -0.3030232, 0.0667691}, + {-0.0010423, 0.0004685, 0.0090713, 0.2281715, -1.0875373, + 0.5787286, -0.1579232}, + {0.0016115, -0.0009347, -0.0133204, 1.4944859, -0.7430410, + 0.2951928, -0.0621286}, + {0.0003703, -0.0000608, -0.0031974, 0.0423528, 1.1840322, + -0.4970305, 0.1398206}, + {-0.0002310, 0.0000448, 0.0017020, -0.0139344, 0.5570785, + -0.7283184, 0.1818166}, + {0.0000407, -0.0000088, -0.0002481, 0.0009005, 0.0084677, + 0.9656736, -0.2379489}, + {-0.0000227, 0.0000043, 0.0001421, -0.0004784, -0.0019402, + 0.3561557, -0.2333172}, + {0.0000056, -0.0000010, -0.0000338, 0.0000874, 0.0003303, + -0.0028583, 0.6685742}, + {-0.0000031, 0.0000006, 0.0000191, -0.0000476, -0.0001759, + 0.0014392, 0.4396392}}, + std::vector{1, 1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{95.948792, 54.581376, 49.331192, 34.497757, + 31.491063, 17.908716, 17.907648, + 12.793148, 7.268828, 5.674396, 2.570074, + 1.744131}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-0.0045776, -0.0015402, 0.0005644, -0.0001286, 0.0000836}, + {-0.7373153, -0.3856345, 0.2057248, -0.1030817, 0.0371323}, + {-0.2641188, -0.2458139, 0.1361881, -0.0645509, 0.0241469}, + {-0.0363809, 0.3532552, -0.1788596, 0.0933026, -0.0343753}, + {0.0133867, 0.5965129, -0.4583021, 0.2949639, -0.1048525}, + {0.0069554, -0.1828417, 0.7737909, -0.0150088, -0.0086991}, + {-0.0088859, 0.4155587, -0.9297820, 0.7448659, -0.3189347}, + {-0.0024995, 0.0348440, 1.1038132, -1.9909940, 0.8614517}, + {0.0004070, -0.0043721, 0.0293378, 0.9434374, -0.3575239}, + {-0.0001980, 0.0017456, -0.0067581, 0.6977626, -0.6089449}, + {0.0000231, -0.0001787, 0.0004908, 0.0096707, 0.8781403}, + {-0.0000097, 0.0000728, -0.0001916, -0.0022198, + 0.3600879}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{67.396992, 37.977966, 31.739815, 22.096008, + 16.329719, 12.928930, 9.503720, 6.324569, + 4.112831}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {0.0018018, -0.0006551, 0.0003824}, + {0.4340911, -0.2507179, 0.1175069}, + {0.4929951, -0.3286528, 0.1653317}, + {0.1634259, 0.0058138, -0.0398263}, + {-0.0364908, 0.6983340, -0.2894925}, + {0.0180152, 0.3878846, -0.6239066}, + {-0.0046140, 0.0442815, 0.5283939}, + {0.0007797, -0.0008967, 0.7886670}, + {-0.0001581, 0.0003581, 0.1179015}}, + std::vector{5, 5, 5}, std::vector{5, 5, 5}), + SlaterTypeAtomicShell( + 3, + std::vector{36.511074, 22.750806, 14.880176, 9.847647, + 9.835102, 5.518981, 3.405016, 2.116027}, + std::vector{4, 4, 4, 5, 4, 4, 4, 4}, + std::vector>{{0.0143953, -0.0050084}, + {0.2509049, -0.1045139}, + {0.6042434, -0.2218970}, + {-0.0418247, 0.2488345}, + {0.2453018, -0.1319842}, + {0.0036293, 0.5670575}, + {0.0000479, 0.3503629}, + {0.0001910, 0.0880302}}, + std::vector{7, 7}, std::vector{7, 6})})}, + {102, + SlaterTypeAtom( + 102, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for No + * + * Etot=-32789.511914766 Ekin=32789.511728104 + */ + SlaterTypeAtomicShell( + 0, + std::vector{116.592615, 98.971720, 81.969966, + 47.801013, 42.780237, 30.158811, 23.466434, + 14.471178, 14.467021, 7.485979, 6.115088, + 2.946806, + 2.155517, + .876639, .629030}, + std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {.1364676, .0393215, -.0115945, .0068190, -.0059169, + .0020751, -.0007375}, + {.8659139, -.4008501, .1853961, -.0992593, .0539525, + -.0211187, .0054285}, + {-.0031134, -.2573282, .1466151, -.0778695, .0370768, + -.0150525, .0033974}, + {.0033671, 1.2011636, -.6494591, .3463486, -.1719749, + .0689825, -.0162704}, + {-.0029063, .0814267, -.5448679, .3694243, -.2183128, + .0869743, -.0225073}, + {.0029562, -.0009850, .9474120, -.3135844, .1910351, + -.0711191, .0216897}, + {-.0025009, .0009497, .6084230, -1.4101384, .7352500, + -.3008970, .0656491}, + {-.0010589, .0004551, .0104448, .2551998, -1.1296356, + .5964934, -.1612179}, + {.0016598, -.0009204, -.0164162, 1.4783337, -.7084604, + .2770787, -.0569932}, + {.0003613, -.0000545, -.0033139, .0442524, 1.1710426, + -.4941868, .1376932}, + {-.0002233, .0000409, .0017452, -.0145965, .5735763, + -.7237010, .1795510}, + {.0000390, -.0000081, -.0002508, .0009991, .0082731, + .9613819, -.2353908}, + {-.0000218, .0000040, .0001437, -.0005337, -.0018701, + .3549266, -.2304471}, + {.0000054, -.0000010, -.0000346, .0001026, .0003172, + -.0028951, .6599199}, + {-.0000030, .0000005, .0000195, -.0000561, -.0001680, + .0014503, .4475546}}, + std::vector{1, 1, 1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{96.397692, 55.002426, 49.802487, 35.839240, + 32.064262, 18.129395, 18.025153, + 12.950104, 7.458310, 5.783785, 2.597180, + 1.759335}, + std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {-.0047339, -.0016179, .0005942, -.0001556, .0001003}, + {-.7415176, -.3882385, .2076598, -.1043629, .0373332}, + {-.2578971, -.2450315, .1355469, -.0646260, .0241938}, + {-.0362544, .3229765, -.1595406, .0821625, -.0301668}, + {.0109512, .6211588, -.4645107, .2941388, -.1030213}, + {.0061198, -.2027213, .8342880, -.0702979, .0162568}, + {-.0076054, .4399591, -.9826939, .7998145, -.3404168}, + {-.0021857, .0382717, 1.0841796, -1.9981090, .8579754}, + {.0003556, -.0049374, .0287858, .9280226, -.3513832}, + {-.0001667, .0019065, -.0059307, .7294651, -.6122229}, + {.0000193, -.0001964, .0004321, .0096390, .8727290}, + {-.0000081, .0000809, -.0001696, -.0022341, .3604510}}, + std::vector{3, 3, 3, 3, 3}, + std::vector{3, 3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{67.827414, 38.426897, 32.165816, 22.509172, + 16.602324, 13.180192, 9.669792, 6.431985, + 4.179803}, + std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, + std::vector>{ + {.0018034, -.0006550, .0003875}, + {.4329225, -.2508932, .1181715}, + {.4907430, -.3284640, .1662275}, + {.1654909, -.0026462, -.0351180}, + {-.0347585, .6968628, -.2878379}, + {.0171925, .3946168, -.6363817}, + {-.0043185, .0456965, .5336724}, + {.0007127, -.0009084, .7881967}, + {-.0001478, .0003860, .1169122}}, + std::vector{5, 5, 5}, std::vector{5, 5, 5}), + SlaterTypeAtomicShell( + 3, + std::vector{37.081617, 23.121378, 15.134123, 10.033310, + 10.032716, 5.628460, 3.475147, 2.163825}, + std::vector{4, 4, 4, 5, 4, 4, 4, 4}, + std::vector>{{.0138844, -.0048541}, + {.2484870, -.1043918}, + {.6083247, -.2260613}, + {-.0399880, .2544537}, + {.2415370, -.1315052}, + {.0028220, .5692081}, + {-.0003651, .3455787}, + {.0000742, .0857519}}, + std::vector{7, 7}, std::vector{7, 7})})}}; diff --git a/include/integratorxx/atomic_densities/k99l.cpp b/include/integratorxx/atomic_densities/k99l.cpp deleted file mode 100644 index 87b87e9..0000000 --- a/include/integratorxx/atomic_densities/k99l.cpp +++ /dev/null @@ -1,8348 +0,0 @@ -#include "SlaterAtomicShell.hpp" -static const std::vector k99l_neutral{ - SlaterTypeAtom( - 1, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for H - * - * Etot=-0.5 Ekin=0.5 - */ - SlaterTypeAtomicShell(0, std::vector{1.000000}, - std::vector{1}, - std::vector>{{1.0000000}}, - std::vector{1}, std::vector{0})}), - SlaterTypeAtom(2, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for He - * - * Etot=-2.861679996 Ekin=2.861679997 - */ - SlaterTypeAtomicShell( - 0, - std::vector{6.437494, 3.384356, 2.177906, - 1.455077, 1.354958}, - std::vector{2, 1, 1, 1, 2}, - std::vector>{ - {0.0008103}, - {0.0798826}, - {0.1801610}, - {0.7407925}, - {0.0272015}}, - std::vector{1}, std::vector{1})}), - SlaterTypeAtom( - 3, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Li - * - * Etot=-7.432726929 Ekin=7.432726945 - */ - SlaterTypeAtomicShell( - 0, - std::vector{10.335672, 5.553473, 3.453336, 2.416445, - 1.555772, 0.889955, 0.637402, 0.626614}, - std::vector{1, 1, 1, 1, 1, 1, 2, 1}, - std::vector>{{0.0014270, 0.0002728}, - {-0.0514718, -0.0059858}, - {-0.1471640, -0.0400549}, - {-0.8105589, -0.0273618}, - {-0.0077788, -0.1448297}, - {0.0004098, -0.6053390}, - {-0.0005029, 0.5955827}, - {-0.0002691, 0.9979831}}, - std::vector{1, 1}, std::vector{1, 0})}), - SlaterTypeAtom( - 4, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Be - * - * Etot=-14.573023167 Ekin=14.57302313 - */ - SlaterTypeAtomicShell( - 0, - std::vector{12.683501, 8.105927, 5.152556, 3.472467, - 2.349757, 1.406429, 0.821620, 0.786473}, - std::vector{1, 1, 1, 1, 1, 1, 2, 1}, - std::vector>{{-0.0024917, 0.0004442}, - {0.0314015, -0.0030990}, - {0.0849694, -0.0367056}, - {0.8685562, 0.0138910}, - {0.0315855, -0.3598016}, - {-0.0035284, -0.2563459}, - {-0.0004149, 0.2434108}, - {0.0012299, 1.1150995}}, - std::vector{1, 1}, std::vector{1, 1})}), - SlaterTypeAtom( - 5, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for B - * - * Etot=-24.529060725 Ekin=24.529060725 - */ - SlaterTypeAtomicShell( - 0, - std::vector{16.109305, 7.628062, 6.135799, 4.167618, - 2.488602, 1.642523, 0.991698, 0.787218}, - std::vector{2, 1, 2, 1, 1, 2, 1, 1}, - std::vector>{{-0.0005529, -0.0001239}, - {-0.2350117, 0.0122241}, - {-0.1508924, 0.0355967}, - {-0.6421165, -0.1987214}, - {-0.0011507, -0.5378967}, - {-0.0008611, -0.1199728}, - {0.0004712, 1.4382402}, - {-0.0002323, 0.0299258}}, - std::vector{1, 1}, std::vector{1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{12.135370, 5.508493, 3.930298, 2.034395, - 1.301082, 0.919434, 0.787218}, - std::vector{3, 2, 3, 2, 2, 2, 2}, - std::vector>{{0.0000599}, - {0.0113751}, - {0.0095096}, - {0.1647518}, - {0.3367860}, - {0.4099162}, - {0.1329396}}, - std::vector{1}, std::vector{0})}), - SlaterTypeAtom( - 6, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for C - * - * Etot=-37.68861896 Ekin=37.68861896 - */ - SlaterTypeAtomicShell( - 0, - std::vector{18.890445, 9.238787, 7.517513, 5.100368, - 3.276630, 2.270243, 1.192963, 0.930957}, - std::vector{2, 1, 2, 1, 1, 2, 1, 1}, - std::vector>{{-0.0005490, -0.0001371}, - {-0.2240196, 0.0125129}, - {-0.1458182, 0.0314257}, - {-0.6531614, -0.1900434}, - {-0.0040799, -0.4731413}, - {-0.0011082, -0.0222123}, - {-0.0002033, 1.2890026}, - {-0.0000658, 0.0176521}}, - std::vector{1, 1}, std::vector{1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{15.083626, 6.565676, 4.729110, 2.494494, - 1.601933, 1.123315, 0.930957}, - std::vector{3, 2, 3, 2, 2, 2, 2}, - std::vector>{{0.0000552}, - {0.0137471}, - {0.0162926}, - {0.2011747}, - {0.3651183}, - {0.3811596}, - {0.0951923}}, - std::vector{2}, std::vector{0})}), - SlaterTypeAtom( - 7, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for N - * - * Etot=-54.400934199 Ekin=54.40093418 - */ - SlaterTypeAtomicShell( - 0, - std::vector{21.666277, 10.957976, 8.981511, 6.085323, - 3.948957, 2.648617, 1.406521, 1.065447}, - std::vector{2, 1, 2, 1, 1, 2, 1, 1}, - std::vector>{{-0.0005456, -0.0001302}, - {-0.1970483, 0.0186923}, - {-0.1281924, 0.0337130}, - {-0.6885659, -0.2066322}, - {-0.0102852, -0.4498099}, - {-0.0012032, 0.0126996}, - {-0.0003913, 1.2313602}, - {-0.0000291, 0.0261302}}, - std::vector{1, 1}, std::vector{1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{17.587523, 7.584576, 5.559658, 2.932934, - 1.874157, 1.306305, 1.065447}, - std::vector{3, 2, 3, 2, 2, 2, 2}, - std::vector>{{0.0000533}, - {0.0160353}, - {0.0221910}, - {0.2314394}, - {0.3844061}, - {0.3515842}, - {0.0723077}}, - std::vector{3}, std::vector{0})}), - SlaterTypeAtom( - 8, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for O - * - * Etot=-74.809398459 Ekin=74.809398458 - */ - SlaterTypeAtomicShell( - 0, - std::vector{24.975698, 12.554759, 10.357096, 7.071190, - 4.804646, 2.785958, 1.606267, 1.124194}, - std::vector{2, 1, 2, 1, 1, 2, 1, 1}, - std::vector>{{-0.0004756, -0.0001236}, - {-0.1852813, 0.0164417}, - {-0.1195096, 0.0288443}, - {-0.6980503, -0.1793400}, - {-0.0198704, -0.4384450}, - {-0.0014337, 0.0752410}, - {-0.0000556, 1.1524847}, - {-0.0001180, 0.0142550}}, - std::vector{1, 1}, std::vector{1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{20.797000, 8.661006, 6.427925, 3.402194, - 2.135366, 1.425500, 1.124194}, - std::vector{3, 2, 3, 2, 2, 2, 2}, - std::vector>{{0.0000481}, - {0.0171803}, - {0.0268010}, - {0.2528558}, - {0.3853260}, - {0.3433520}, - {0.0652167}}, - std::vector{3}, std::vector{1})}), - SlaterTypeAtom( - 9, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for F - * - * Etot=-99.409349369 Ekin=99.409349306 - */ - SlaterTypeAtomicShell( - 0, - std::vector{27.647598, 14.291092, 11.832995, 8.080680, - 5.633450, 3.182099, 1.812284, 1.208319}, - std::vector{2, 1, 2, 1, 1, 2, 1, 1}, - std::vector>{{-0.0004697, -0.0001318}, - {-0.1659861, 0.0120793}, - {-0.1073798, 0.0223256}, - {-0.7181088, -0.1484346}, - {-0.0291976, -0.4452401}, - {-0.0015668, 0.1053716}, - {-0.0001671, 1.1104016}, - {-0.0001024, 0.0133407}}, - std::vector{1, 1}, std::vector{1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{22.939589, 9.684811, 7.284146, 3.846095, - 2.385087, 1.560088, 1.208319}, - std::vector{3, 2, 3, 2, 2, 2, 2}, - std::vector>{{0.0000474}, - {0.0187577}, - {0.0309393}, - {0.2700273}, - {0.3918133}, - {0.3293205}, - {0.0568617}}, - std::vector{3}, std::vector{2})}), - SlaterTypeAtom( - 10, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Ne - * - * Etot=-128.547098079 Ekin=128.54709814 - */ - SlaterTypeAtomicShell( - 0, - std::vector{29.214419, 16.354484, 13.516489, 9.144899, - 6.491668, 3.574219, 2.016153, 1.304155}, - std::vector{2, 1, 2, 1, 1, 2, 1, 1}, - std::vector>{{-0.0005654, -0.0001682}, - {-0.1341233, 0.0046073}, - {-0.0891954, 0.0131200}, - {-0.7527202, -0.1044881}, - {-0.0417988, -0.4632619}, - {-0.0017244, 0.1258193}, - {-0.0002064, 1.0809135}, - {-0.0001014, 0.0127644}}, - std::vector{1, 1}, std::vector{1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{25.731219, 10.674843, 8.124569, 4.295590, - 2.648660, 1.710436, 1.304155}, - std::vector{3, 2, 3, 2, 2, 2, 2}, - std::vector>{{0.0000409}, - {0.0203038}, - {0.0340866}, - {0.2801866}, - {0.3958489}, - {0.3203928}, - {0.0510413}}, - std::vector{3}, std::vector{3})}), - SlaterTypeAtom( - 11, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Na - * - * Etot=-161.85891151 Ekin=161.858911519 - */ - SlaterTypeAtomicShell( - 0, - std::vector{33.255324, 17.591424, 14.711825, 9.845052, - 6.517050, 5.163833, 2.473455, 1.097424, - 0.620107, 0.603494}, - std::vector{2, 1, 2, 1, 1, 2, 1, 1, 2, 1}, - std::vector>{ - {0.0004501, -0.0001077, 0.0000179}, - {0.1721192, 0.0260931, -0.0024656}, - {0.1153891, 0.0324851, -0.0035309}, - {0.7194672, -0.2370856, 0.0269246}, - {0.0130293, -0.5048822, 0.0833110}, - {0.0021183, -0.0246135, -0.0077460}, - {0.0011034, 1.3396630, -0.1263390}, - {-0.0000575, 0.0054488, -0.3585874}, - {-0.0000167, 0.0010882, 0.8979831}, - {0.0000400, -0.0022657, 0.3366263}}, - std::vector{1, 1, 1}, std::vector{1, 1, 0}), - SlaterTypeAtomicShell( - 1, - std::vector{28.733630, 11.509522, 8.818515, 4.565004, - 2.734448, 1.904519, 0.603494}, - std::vector{3, 2, 3, 2, 2, 2, 2}, - std::vector>{{0.0000406}, - {0.0261868}, - {0.0469221}, - {0.3344314}, - {0.4892686}, - {0.1864531}, - {0.0006350}}, - std::vector{3}, std::vector{3})}), - SlaterTypeAtom( - 12, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Mg - * - * Etot=-199.61463627 Ekin=199.61463628 - */ - SlaterTypeAtomicShell( - 0, - std::vector{35.988252, 19.193253, 16.093419, 10.773377, - 7.853579, 6.023976, 2.905152, 1.694174, - 0.750076, 0.711410}, - std::vector{2, 1, 2, 1, 1, 2, 1, 1, 2, 1}, - std::vector>{ - {-0.0004360, 0.0001304, 0.0000306}, - {-0.1729871, -0.0094505, 0.0007143}, - {-0.1169158, -0.0167113, -0.0009558}, - {-0.7144360, 0.1266857, 0.0081759}, - {-0.0148335, 0.6252975, 0.1267181}, - {-0.0028713, 0.1486317, 0.0042013}, - {-0.0011717, -1.4729320, -0.0558535}, - {0.0000626, -0.0053579, -0.6244636}, - {0.0000076, -0.0001472, 0.5390530}, - {-0.0000173, 0.0003601, 0.7823663}}, - std::vector{1, 1, 1}, std::vector{1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{32.077221, 12.495413, 9.644163, 5.042248, - 3.070882, 2.086080, 0.711410}, - std::vector{3, 2, 3, 2, 2, 2, 2}, - std::vector>{{0.0000356}, - {0.0286249}, - {0.0513208}, - {0.3387086}, - {0.5624952}, - {0.0909855}, - {0.0006711}}, - std::vector{3}, std::vector{3})}), - SlaterTypeAtom( - 13, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Al - * - * Etot=-241.876707201 Ekin=241.876707151 - */ - SlaterTypeAtomicShell( - 0, - std::vector{39.496080, 28.634791, 13.079059, 11.239687, - 5.819769, 4.390969, 3.270281, 1.825554, - 0.707141, 0.647998}, - std::vector{1, 1, 1, 2, 1, 2, 1, 1, 2, 1}, - std::vector>{ - {0.0016984, -0.0006857, -0.0001786}, - {-0.0106334, 0.0030978, 0.0007977}, - {-0.9324788, 0.2903958, 0.0593803}, - {-0.0712122, 0.1788086, 0.0376137}, - {-0.0047377, 0.4039318, 0.4131777}, - {-0.0037917, -0.1398263, 0.3590308}, - {0.0042404, -1.3388160, -0.8526617}, - {-0.0003400, -0.0020328, -0.8245610}, - {-0.0000438, 0.0001916, -0.6786038}, - {0.0000858, -0.0005141, 2.1291109}}, - std::vector{1, 1, 1}, std::vector{1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{32.912282, 19.759796, 11.877702, 7.686895, - 5.052741, 3.511684, 2.582466, 1.012303, - 0.703112, 0.647998}, - std::vector{2, 2, 2, 2, 2, 2, 2, 2, 2, 3}, - std::vector>{ - {-0.0000924, 0.0000180}, - {0.0018114, -0.0003532}, - {0.0035228, -0.0002071}, - {0.1462357, -0.0259716}, - {0.3034811, -0.0684621}, - {0.5033633, -0.0224624}, - {0.0995579, -0.1694494}, - {0.0023526, 0.3150565}, - {-0.0008711, 0.7451950}, - {0.0002671, 0.0230875}}, - std::vector{3, 1}, std::vector{3, 0})}), - SlaterTypeAtom( - 14, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Si - * - * Etot=-288.854362454 Ekin=288.854362538 - */ - SlaterTypeAtomicShell( - 0, - std::vector{40.744005, 32.345799, 14.154495, 12.216360, - 6.257945, 4.879641, 3.586780, 2.070236, - 0.975003, 0.770863}, - std::vector{1, 1, 1, 2, 1, 2, 1, 1, 1, 1}, - std::vector>{ - {0.0027330, 0.0010884, -0.0003241}, - {-0.0101378, -0.0032055, 0.0009458}, - {-0.9311367, -0.2917220, 0.0659012}, - {-0.0745227, -0.1774382, 0.0416884}, - {-0.0042718, -0.3282571, 0.6266028}, - {-0.0034503, 0.3203634, 0.5323327}, - {0.0037882, 1.0983224, -1.3386717}, - {-0.0003537, 0.0013121, -0.8164418}, - {0.0001180, 0.0012855, 1.6628928}, - {-0.0000551, -0.0003025, -0.0327784}}, - std::vector{1, 1, 1}, std::vector{1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{35.986281, 20.811651, 11.079502, 8.569582, - 5.733707, 4.091940, 3.057286, 1.252393, - 0.870155, 0.770863}, - std::vector{2, 2, 2, 2, 2, 2, 2, 2, 2, 3}, - std::vector>{ - {-0.0000771, 0.0000186}, - {0.0019986, -0.0004618}, - {0.0027286, 0.0010049}, - {0.1324846, -0.0298094}, - {0.2686232, -0.0732137}, - {0.5215984, -0.0253179}, - {0.1236799, -0.2177402}, - {0.0026814, 0.3957806}, - {-0.0007868, 0.6899150}, - {0.0002433, 0.0234931}}, - std::vector{3, 2}, std::vector{3, 0})}), - SlaterTypeAtom( - 15, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for P - * - * Etot=-340.718780875 Ekin=340.718780873 - */ - SlaterTypeAtomicShell( - 0, - std::vector{46.439666, 23.444385, 19.934302, 12.335517, - 11.479363, 6.165177, 4.690649, 2.631803, - 1.110511, 0.885109}, - std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1}, - std::vector>{ - {-0.0003053, -0.0000832, 0.0000516}, - {-0.2060038, 0.0429022, 0.0230913}, - {-0.1348631, 0.0434537, 0.0169021}, - {0.1932441, 0.0832682, 0.0630092}, - {-0.8490745, -0.5222080, 0.1114601}, - {-0.0023024, 0.4398440, 0.1136681}, - {0.0004126, 0.6399510, -0.1938357}, - {-0.0001709, 0.0289095, -1.0898485}, - {0.0000788, 0.0010930, 1.6678177}, - {-0.0000352, -0.0000757, -0.0576567}}, - std::vector{1, 1, 1}, std::vector{1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{37.277335, 18.380101, 10.933923, 9.369244, - 5.290342, 3.672062, 3.427525, 1.537478, - 1.075424, 0.885109}, - std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2}, - std::vector>{ - {-0.0000830, 0.0000233}, - {-0.0037430, 0.0009662}, - {0.1235617, -0.0317780}, - {0.0793192, -0.0258695}, - {0.5133664, -0.0918254}, - {-0.1399868, 0.0001315}, - {0.4681291, -0.2476404}, - {0.0021171, 0.3847957}, - {-0.0005972, 0.5829971}, - {0.0002485, 0.1655351}}, - std::vector{3, 3}, std::vector{3, 0})}), - SlaterTypeAtom( - 16, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for S - * - * Etot=-397.504895877 Ekin=397.50489583 - */ - SlaterTypeAtomicShell( - 0, - std::vector{48.422248, 25.147985, 21.424545, 12.574205, - 11.445276, 6.468338, 5.067763, 2.950475, - 1.274078, 0.935274}, - std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1}, - std::vector>{ - {-0.0003311, -0.0000964, 0.0000376}, - {-0.2185996, 0.0340191, 0.0034601}, - {-0.1458971, 0.0353772, 0.0007431}, - {0.2712632, 0.1313550, 0.0178604}, - {-0.8952737, -0.5589279, 0.2001706}, - {-0.0006092, 0.5184366, 0.1462161}, - {-0.0004666, 0.5633707, -0.2861706}, - {0.0002312, 0.0316144, -1.0966241}, - {0.0000167, 0.0018838, 1.6354332}, - {0.0000022, -0.0001474, 0.0090317}}, - std::vector{1, 1, 1}, std::vector{1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{40.400452, 19.793965, 11.660972, 10.088606, - 5.687485, 3.866997, 3.641627, 1.835517, - 1.197266, 0.935274}, - std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2}, - std::vector>{ - {-0.0000773, 0.0000233}, - {-0.0034844, 0.0009714}, - {0.1229454, -0.0352972}, - {0.0714001, -0.0278951}, - {0.5908461, -0.0770693}, - {-0.1122147, 0.0839057}, - {0.3682991, -0.3602018}, - {0.0025488, 0.4024984}, - {0.0001394, 0.5932585}, - {0.0002639, 0.1586131}}, - std::vector{3, 3}, std::vector{3, 1})}), - SlaterTypeAtom( - 17, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Cl - * - * Etot=-459.482072328 Ekin=459.482072308 - */ - SlaterTypeAtomicShell( - 0, - std::vector{52.549831, 26.643633, 22.754804, 14.248239, - 13.203531, 6.587648, 5.115487, 3.103725, - 1.427728, 1.006380}, - std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1}, - std::vector>{ - {-0.0002524, -0.0000722, 0.0000402}, - {-0.1814618, 0.0445893, 0.0037577}, - {-0.1155390, 0.0426753, 0.0006709}, - {0.2068512, 0.0759190, 0.0227232}, - {-0.9022700, -0.5277537, 0.1486623}, - {-0.0017631, 0.7717007, 0.0455228}, - {0.0004191, 0.3283319, -0.4489641}, - {-0.0000254, 0.0097044, -0.8603633}, - {0.0000530, 0.0032987, 1.6497514}, - {-0.0000081, -0.0004079, 0.0275982}}, - std::vector{1, 1, 1}, std::vector{1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{44.251905, 21.017294, 12.370142, 10.884681, - 6.217866, 4.148675, 3.863174, 2.015464, - 1.296207, 1.006380}, - std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2}, - std::vector>{ - {-0.0000618, 0.0000198}, - {-0.0032830, 0.0009768}, - {0.1185708, -0.0369629}, - {0.0572152, -0.0262659}, - {0.6133383, -0.0707982}, - {-0.1362286, 0.1675670}, - {0.3818518, -0.4534267}, - {0.0021977, 0.4593440}, - {0.0008173, 0.5677005}, - {0.0002335, 0.1293086}}, - std::vector{3, 3}, std::vector{3, 2})}), - SlaterTypeAtom( - 18, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Ar - * - * Etot=-526.817512711 Ekin=526.81751275 - */ - SlaterTypeAtomicShell( - 0, - std::vector{56.024242, 28.780167, 24.513979, 15.086379, - 14.036870, 6.944507, 5.309126, 3.317218, - 1.567689, 1.087214}, - std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1}, - std::vector>{ - {-0.0002716, -0.0000726, 0.0000359}, - {-0.1710204, 0.0279220, -0.0112280}, - {-0.1141106, 0.0286702, -0.0115130}, - {0.2067242, 0.0504759, -0.0092934}, - {-0.9132755, -0.4849957, 0.1752091}, - {-0.0023696, 0.8698150, -0.0561490}, - {0.0014535, 0.2352997, -0.5300804}, - {-0.0007953, 0.0088439, -0.6888917}, - {0.0001863, 0.0035499, 1.6573375}, - {-0.0000528, -0.0003098, 0.0288341}}, - std::vector{1, 1, 1}, std::vector{1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{47.041050, 22.401098, 13.130477, 11.806433, - 6.780130, 4.415953, 4.077204, 2.200943, - 1.412360, 1.087214}, - std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2}, - std::vector>{ - {-0.0000613, 0.0000202}, - {-0.0031317, 0.0009789}, - {0.1112736, -0.0362469}, - {0.0425036, -0.0220688}, - {0.6339220, -0.0797423}, - {-0.1615644, 0.2302612}, - {0.4032696, -0.5119924}, - {0.0011903, 0.4891912}, - {-0.0000900, 0.5535620}, - {0.0000414, 0.1126417}}, - std::vector{3, 3}, std::vector{3, 3})}), - SlaterTypeAtom( - 19, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for K - * - * Etot=-599.164786322 Ekin=599.164786943 - */ - SlaterTypeAtomicShell( - 0, - std::vector{48.538420, 27.178567, 20.222095, 13.592814, - 7.647812, 6.078224, 6.077278, 3.343549, - 2.301557, 1.828604, 0.555573, 0.543093}, - std::vector{1, 3, 1, 3, 2, 2, 1, 1, 2, 1, 2, 1}, - std::vector>{ - {-0.0021779, 0.0018667, -0.0004251, 0.0001342}, - {0.0160836, -0.0102939, 0.0025019, -0.0007921}, - {0.8188097, -0.1600968, 0.0524504, -0.0103128}, - {-0.0820494, 0.0858637, -0.0473839, 0.0069127}, - {-0.2158247, 1.0427023, -0.0769891, 0.0276908}, - {-0.0516150, 0.4336528, -0.6445475, 0.0821168}, - {0.4738586, -0.6297128, 0.2904986, -0.1213107}, - {0.0002719, 0.0197017, -0.9094076, 0.7609340}, - {0.0022252, -0.0061072, 0.1553851, 0.5911440}, - {-0.0034121, 0.0119124, 1.7112623, -1.2959807}, - {-0.0000294, 0.0000855, 0.0002823, 1.4608731}, - {0.0000659, -0.0002013, 0.0009316, -0.5367940}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), - SlaterTypeAtomicShell( - 1, - std::vector{45.863372, 23.956536, 13.445654, 9.280990, - 7.576272, 5.560868, 2.249040, 1.893851, - 1.290943, 0.543093}, - std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, - std::vector>{{0.0000979, 0.0000354}, - {0.0031928, 0.0011040}, - {-0.0866450, -0.0153622}, - {0.0491453, 0.0620133}, - {-0.6660660, -0.1765320}, - {-0.3268554, -0.3537264}, - {0.0071913, -0.3401560}, - {-0.0110148, 1.3735350}, - {0.0005219, 0.1055549}, - {-0.0000095, 0.0010773}}, - std::vector{3, 3}, std::vector{3, 3})}), - SlaterTypeAtom( - 20, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Ca - * - * Etot=-676.758185346 Ekin=676.758185367 - */ - SlaterTypeAtomicShell( - 0, - std::vector{55.025070, 29.333512, 21.316999, 14.563031, - 8.075590, 6.763191, 6.263443, 2.577548, - 1.816117, 1.500414, 0.648569, 0.625347}, - std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, - std::vector>{ - {0.0014243, 0.0011968, -0.0003224, 0.0000534}, - {-0.0129567, -0.0080951, 0.0023876, -0.0004143}, - {-0.8089442, -0.1512063, 0.0513616, -0.0124182}, - {0.0880966, 0.0841105, -0.0422994, 0.0122024}, - {0.2394273, 1.1633902, -0.1555700, 0.0109921}, - {-0.4761799, -0.6311882, 0.1971616, -0.0234364}, - {0.0057173, 0.3048988, -0.7182685, 0.2343941}, - {-0.0121835, -0.0308593, 1.1275138, -0.1255387}, - {0.0270307, 0.0813505, 0.0596091, 0.7711321}, - {-0.0101743, -0.0336703, 0.1150448, -1.3923824}, - {-0.0001830, -0.0008710, 0.0023577, 0.9198284}, - {0.0004971, 0.0022405, -0.0063252, 0.3965575}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{47.329816, 25.506017, 14.174024, 10.249231, - 8.135533, 5.982999, 2.330080, 2.056882, - 1.208793, 0.625347}, - std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, - std::vector>{{-0.0001120, 0.0000462}, - {-0.0030349, 0.0011800}, - {0.0875599, -0.0123491}, - {-0.0316728, 0.0651053}, - {0.6426078, -0.2032528}, - {0.3319706, -0.3647918}, - {-0.0052519, -0.3608637}, - {0.0078938, 1.4758199}, - {0.0001322, 0.0280494}, - {-0.0000458, 0.0009427}}, - std::vector{3, 3}, std::vector{3, 3})}), - SlaterTypeAtom( - 21, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Sc - * - * Etot=-759.735717426 Ekin=759.735717464 - */ - SlaterTypeAtomicShell( - 0, - std::vector{57.498657, 30.833372, 22.361741, 15.415630, - 8.610080, 7.168035, 6.645788, 2.786909, - 1.961794, 1.588713, 0.676641, 0.648242}, - std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, - std::vector>{ - {0.0013535, 0.0011952, -0.0003663, 0.0000757}, - {-0.0120567, -0.0079309, 0.0026465, -0.0005611}, - {-0.8097734, -0.1476516, 0.0513897, -0.0124367}, - {0.0850621, 0.0757744, -0.0379520, 0.0104546}, - {0.2364389, 1.1816323, -0.1710157, 0.0175538}, - {-0.4739453, -0.6559424, 0.1997936, -0.0264782}, - {0.0098844, 0.3207819, -0.7562835, 0.2368120}, - {-0.0114407, -0.0216877, 1.0889723, -0.1453304}, - {0.0244354, 0.0583152, 0.1562578, 0.6523544}, - {-0.0087021, -0.0233924, 0.0876539, -1.2841630}, - {-0.0002086, -0.0008048, 0.0019419, 0.8249110}, - {0.0005320, 0.0019576, -0.0049723, 0.5079875}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{49.842595, 26.926323, 14.480714, 10.991611, - 8.492563, 6.351088, 2.504892, 2.207803, - 1.218695, 0.648242}, - std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, - std::vector>{{-0.0001098, 0.0000463}, - {-0.0029004, 0.0011609}, - {0.1212841, -0.0132121}, - {0.0252489, 0.0647350}, - {0.5745498, -0.2299509}, - {0.3129971, -0.3568473}, - {-0.0040544, -0.4283568}, - {0.0065817, 1.5576307}, - {0.0000003, 0.0198377}, - {-0.0000130, 0.0006167}}, - std::vector{3, 3}, std::vector{3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{18.112701, 13.806782, 6.306244, 4.161485, - 2.673453, 1.714319, 1.087439, 0.648242}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0014099}, - {0.0065323}, - {0.0442052}, - {0.1963389}, - {0.3283685}, - {0.3818901}, - {0.2068560}, - {0.0039745}}, - std::vector{1}, std::vector{0})}), - SlaterTypeAtom( - 22, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Ti - * - * Etot=-848.405996326 Ekin=848.405996466 - */ - SlaterTypeAtomicShell( - 0, - std::vector{60.289820, 32.299759, 23.400426, 16.255875, - 9.147991, 7.563319, 7.020328, 2.979739, - 2.113198, 1.621186, 0.695769, 0.664512}, - std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, - std::vector>{ - {0.0012926, 0.0012040, -0.0004162, 0.0000950}, - {-0.0114605, -0.0079860, 0.0029768, -0.0006892}, - {-0.8115312, -0.1445460, 0.0512115, -0.0122019}, - {0.0816377, 0.0678589, -0.0333406, 0.0087036}, - {0.2319387, 1.1968416, -0.1871558, 0.0232607}, - {-0.4691019, -0.6774864, 0.1939240, -0.0266562}, - {0.0151634, 0.3399134, -0.7919167, 0.2360628}, - {-0.0092445, -0.0077091, 1.0154717, -0.1497692}, - {0.0178036, 0.0247033, 0.3017204, 0.4197396}, - {-0.0051991, -0.0091746, 0.0505037, -1.0646875}, - {-0.0001907, -0.0005404, 0.0015326, 0.7481798}, - {0.0004695, 0.0012567, -0.0038174, 0.5949651}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{51.299773, 28.672833, 15.156461, 11.712761, - 8.887041, 6.711089, 2.704253, 2.368233, - 1.251387, 0.664512}, - std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, - std::vector>{{-0.0001234, 0.0000553}, - {-0.0027166, 0.0011428}, - {0.1326522, -0.0117801}, - {0.0474760, 0.0659143}, - {0.5621316, -0.2596441}, - {0.2922171, -0.3439841}, - {-0.0039271, -0.4611724}, - {0.0066401, 1.5999717}, - {-0.0000545, 0.0168819}, - {0.0000022, 0.0003730}}, - std::vector{3, 3}, std::vector{3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{19.104138, 14.658566, 6.716801, 4.401956, - 2.774678, 1.786630, 1.173680, 0.664512}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0015070}, - {0.0067172}, - {0.0517986}, - {0.2309356}, - {0.3736332}, - {0.3511324}, - {0.1432688}, - {0.0010332}}, - std::vector{2}, std::vector{0})}), - SlaterTypeAtom( - 23, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for V - * - * Etot=-942.884337023 Ekin=942.88433725 - */ - SlaterTypeAtomicShell( - 0, - std::vector{62.875206, 33.885936, 24.457516, 17.072833, - 9.664612, 7.931088, 7.398658, 3.165850, - 2.266794, 1.653671, 0.712906, 0.679086}, - std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, - std::vector>{ - {0.0012909, 0.0011806, -0.0004552, 0.0001085}, - {-0.0109967, -0.0076674, 0.0031646, -0.0007610}, - {-0.8120094, -0.1411707, 0.0506617, -0.0118527}, - {0.0800390, 0.0634607, -0.0296552, 0.0073434}, - {0.2292945, 1.2164420, -0.2029999, 0.0277623}, - {-0.4691224, -0.7029589, 0.1897509, -0.0264696}, - {0.0218235, 0.3505894, -0.8210458, 0.2348937}, - {-0.0057876, -0.0016772, 0.9478692, -0.1477421}, - {0.0102509, 0.0115395, 0.4151478, 0.2745684}, - {-0.0024138, -0.0042834, 0.0348454, -0.9304527}, - {-0.0001130, -0.0003807, 0.0012974, 0.6846603}, - {0.0002730, 0.0008539, -0.0031509, 0.6630154}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{52.631581, 30.669617, 15.795601, 12.334590, - 9.301379, 7.202975, 2.875851, 2.512619, - 1.286363, 0.679086}, - std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, - std::vector>{{-0.0001616, 0.0000688}, - {-0.0026656, 0.0011174}, - {0.1549919, -0.0154736}, - {0.0894393, 0.0580016}, - {0.4829740, -0.2474715}, - {0.3085893, -0.3520829}, - {-0.0058317, -0.4947799}, - {0.0094079, 1.6362242}, - {0.0000017, 0.0144381}, - {-0.0000114, 0.0002403}}, - std::vector{3, 3}, std::vector{3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{20.118919, 15.491232, 6.994400, 4.606157, - 2.904122, 1.867151, 1.237729, 0.679086}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0015727}, - {0.0069095}, - {0.0636709}, - {0.2528675}, - {0.3894624}, - {0.3290693}, - {0.1139047}, - {0.0004478}}, - std::vector{3}, std::vector{0})}), - SlaterTypeAtom( - 24, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Cr - * - * Etot=-1043.356375551 Ekin=1043.356375276 - */ - SlaterTypeAtomicShell( - 0, - std::vector{64.134378, 35.194142, 25.454647, 17.708856, - 10.162320, 8.462113, 7.730720, 3.367156, - 2.316006, 1.537736, 0.699029, 0.666408}, - std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, - std::vector>{ - {0.0014070, 0.0013617, -0.0005803, 0.0001431}, - {-0.0110748, -0.0081648, 0.0036795, -0.0009114}, - {-0.8205511, -0.1421246, 0.0511424, -0.0111788}, - {0.0761683, 0.0599032, -0.0255986, 0.0052243}, - {0.2044973, 1.2251393, -0.2189007, 0.0345145}, - {-0.4296209, -0.6888312, 0.1536706, -0.0293029}, - {0.0176638, 0.3341940, -0.8498296, 0.2087831}, - {-0.0006641, 0.0090967, 0.7471068, -0.1862060}, - {0.0011192, -0.0087407, 0.6925615, 0.0821551}, - {-0.0003022, 0.0016728, 0.0040460, -0.6016914}, - {-0.0000369, 0.0002488, -0.0000902, 0.7365812}, - {0.0000828, -0.0001737, -0.0003102, 0.5513708}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), - SlaterTypeAtomicShell( - 1, - std::vector{54.119911, 32.347673, 16.361604, 12.870877, - 9.705787, 7.719275, 3.078646, 2.646262, - 1.486704, 0.666408}, - std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, - std::vector>{{0.0001884, 0.0000694}, - {0.0026512, 0.0010266}, - {-0.1813594, -0.0207855}, - {-0.1328680, 0.0473677}, - {-0.3895478, -0.2172009}, - {-0.3337827, -0.3681273}, - {0.0086859, -0.5436322}, - {-0.0135009, 1.6733666}, - {0.0000344, 0.0276998}, - {-0.0000003, 0.0002341}}, - std::vector{3, 3}, std::vector{3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{21.010126, 16.248352, 7.319431, 4.807319, - 3.023447, 1.852525, 1.147532, 0.666408}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0015166}, - {0.0064929}, - {0.0676131}, - {0.2519614}, - {0.3670945}, - {0.3299536}, - {0.1666695}, - {0.0029340}}, - std::vector{5}, std::vector{0})}), - SlaterTypeAtom( - 25, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Mn - * - * Etot=-1149.866250992 Ekin=1149.86625098 - */ - SlaterTypeAtomicShell( - 0, - std::vector{65.615997, 36.493146, 26.490049, 18.586295, - 10.770334, 8.946835, 8.222221, 3.543574, - 2.463906, 1.753364, 0.743164, 0.704089}, - std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, - std::vector>{ - {0.0014463, 0.0014587, -0.0006400, 0.0001531}, - {-0.0107434, -0.0083000, 0.0038340, -0.0009212}, - {-0.8220966, -0.1380048, 0.0507934, -0.0114276}, - {0.0720820, 0.0503941, -0.0224750, 0.0051239}, - {0.1992914, 1.2042773, -0.2078934, 0.0291037}, - {-0.4216099, -0.7054832, 0.1832236, -0.0268992}, - {0.0184424, 0.3774786, -0.8549556, 0.2278690}, - {-0.0016396, 0.0124346, 0.8735202, -0.1521253}, - {0.0028177, -0.0140740, 0.5392017, 0.1876799}, - {-0.0007213, 0.0028051, 0.0071191, -0.8254018}, - {-0.0000471, 0.0000751, 0.0005806, 0.5930836}, - {0.0001067, -0.0002025, -0.0012804, 0.7464188}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{52.083296, 33.806616, 17.420626, 13.771396, - 10.071962, 7.859711, 3.390377, 2.922745, - 1.760084, 0.704089}, - std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, - std::vector>{{0.0003267, 0.0001576}, - {0.0029985, 0.0013846}, - {-0.1595513, -0.0179796}, - {-0.1056915, 0.0479529}, - {-0.5160790, -0.2875608}, - {-0.2542325, -0.3226370}, - {0.0062024, -0.4273169}, - {-0.0105067, 1.5653185}, - {0.0001346, 0.0402565}, - {-0.0000051, 0.0005669}}, - std::vector{3, 3}, std::vector{3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{22.242214, 17.176523, 7.574462, 5.005562, - 3.189753, 2.065915, 1.380034, 0.704089}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0016172}, - {0.0070783}, - {0.0876536}, - {0.2828126}, - {0.3894977}, - {0.2966932}, - {0.0910173}, - {0.0002949}}, - std::vector{5}, std::vector{0})}), - SlaterTypeAtom( - 26, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Fe - * - * Etot=-1262.443664689 Ekin=1262.443664533 - */ - SlaterTypeAtomicShell( - 0, - std::vector{67.039851, 37.739652, 27.502599, 19.356262, - 11.285074, 9.367472, 8.606144, 3.732769, - 2.599956, 1.821430, 0.761362, 0.718583}, - std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, - std::vector>{ - {0.0015184, 0.0015653, -0.0007443, 0.0001824}, - {-0.0106577, -0.0084246, 0.0041962, -0.0010310}, - {-0.8270191, -0.1366790, 0.0507275, -0.0113065}, - {0.0684367, 0.0465236, -0.0186454, 0.0039089}, - {0.1913138, 1.2166161, -0.2225578, 0.0331594}, - {-0.4067605, -0.7169434, 0.1830688, -0.0278507}, - {0.0184840, 0.3776062, -0.8655540, 0.2247979}, - {-0.0013668, 0.0112197, 0.8448811, -0.1544478}, - {0.0022126, -0.0118535, 0.5820667, 0.1586917}, - {-0.0004942, 0.0022054, 0.0072140, -0.7886902}, - {-0.0000288, 0.0000615, 0.0004931, 0.5508906}, - {0.0000656, -0.0001613, -0.0010485, 0.7825338}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{53.958628, 35.552297, 18.139253, 14.420001, - 10.398009, 8.220976, 3.526362, 3.043306, - 1.742634, 0.718583}, - std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, - std::vector>{{0.0003539, 0.0001605}, - {0.0029461, 0.0013264}, - {-0.1710197, -0.0188217}, - {-0.1274017, 0.0451461}, - {-0.5025877, -0.3154501}, - {-0.2353695, -0.2957612}, - {0.0067758, -0.4783269}, - {-0.0113099, 1.6251079}, - {0.0000849, 0.0289213}, - {-0.0000036, 0.0004127}}, - std::vector{3, 3}, std::vector{3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{23.292198, 18.020857, 7.891984, 5.208309, - 3.309121, 2.122232, 1.404987, 0.718583}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0016054}, - {0.0069661}, - {0.0981612}, - {0.2946262}, - {0.3855914}, - {0.2865224}, - {0.0891893}, - {0.0003175}}, - std::vector{5}, std::vector{1})}), - SlaterTypeAtom( - 27, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Co - * - * Etot=-1381.414552237 Ekin=1381.414552303 - */ - SlaterTypeAtomicShell( - 0, - std::vector{67.880489, 38.904351, 28.510966, 20.112028, - 11.806173, 9.803070, 8.992577, 3.918210, - 2.729885, 1.879157, 0.777145, 0.731328}, - std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, - std::vector>{ - {0.0016519, 0.0017335, -0.0008763, 0.0002176}, - {-0.0106873, -0.0086171, 0.0045437, -0.0011301}, - {-0.8324281, -0.1356177, 0.0506573, -0.0111567}, - {0.0646578, 0.0425608, -0.0149959, 0.0027678}, - {0.1823705, 1.2252448, -0.2355081, 0.0366503}, - {-0.3900133, -0.7256070, 0.1824936, -0.0286333}, - {0.0179088, 0.3791099, -0.8737051, 0.2205742}, - {-0.0012577, 0.0105801, 0.8165784, -0.1557938}, - {0.0019348, -0.0107103, 0.6226990, 0.1307983}, - {-0.0003799, 0.0019459, 0.0066042, -0.7520185}, - {-0.0000192, 0.0000728, 0.0004254, 0.5133699}, - {0.0000448, -0.0001761, -0.0008723, 0.8140936}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{55.920505, 37.045603, 18.633841, 14.903522, - 10.432654, 8.406347, 3.670304, 3.170172, - 1.761172, 0.731328}, - std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, - std::vector>{{0.0003577, 0.0001529}, - {0.0028804, 0.0012416}, - {-0.2018877, -0.0243883}, - {-0.1726462, 0.0375714}, - {-0.4948883, -0.3921162}, - {-0.1701586, -0.2087478}, - {0.0067602, -0.5137528}, - {-0.0113278, 1.6628454}, - {0.0000588, 0.0237833}, - {-0.0000032, 0.0003303}}, - std::vector{3, 3}, std::vector{3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{24.172555, 18.786883, 8.199042, 5.406704, - 3.442626, 2.205849, 1.453653, 0.731328}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0016416}, - {0.0069451}, - {0.1090000}, - {0.3032906}, - {0.3786483}, - {0.2778314}, - {0.0886884}, - {0.0003702}}, - std::vector{5}, std::vector{2})}), - SlaterTypeAtom( - 28, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Ni - * - * Etot=-1506.870907385 Ekin=1506.870907195 - */ - SlaterTypeAtomicShell( - 0, - std::vector{69.226787, 40.178379, 29.523561, 20.825217, - 12.335507, 10.337108, 9.378273, 4.099637, - 2.864936, 1.935115, 0.792121, 0.743304}, - std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, - std::vector>{ - {0.0017658, 0.0018570, -0.0009759, 0.0002430}, - {-0.0107113, -0.0087143, 0.0047668, -0.0011894}, - {-0.8374316, -0.1342940, 0.0502696, -0.0109214}, - {0.0619061, 0.0393427, -0.0119704, 0.0018380}, - {0.1699209, 1.2262784, -0.2460914, 0.0394703}, - {-0.3687887, -0.7239600, 0.1796269, -0.0288664}, - {0.0143053, 0.3756137, -0.8799152, 0.2164175}, - {-0.0009768, 0.0103158, 0.7883898, -0.1552368}, - {0.0014735, -0.0100626, 0.6611584, 0.1041796}, - {-0.0002638, 0.0016998, 0.0077496, -0.7171979}, - {-0.0000136, 0.0000688, 0.0004304, 0.4802792}, - {0.0000313, -0.0001625, -0.0008707, 0.8403130}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{57.991635, 38.657440, 19.286668, 15.489265, - 10.586878, 8.440193, 3.827276, 3.303890, - 1.779584, 0.743304}, - std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, - std::vector>{{0.0003620, 0.0001624}, - {0.0027976, 0.0012422}, - {-0.2159150, -0.0289838}, - {-0.1949848, 0.0291239}, - {-0.5233394, -0.4624462}, - {-0.1068114, -0.1291237}, - {0.0063656, -0.5416602}, - {-0.0108025, 1.6930962}, - {0.0000461, 0.0204043}, - {-0.0000041, 0.0002391}}, - std::vector{3, 3}, std::vector{3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{25.058793, 19.533825, 8.512016, 5.601915, - 3.574636, 2.291306, 1.503687, 0.743304}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0016742}, - {0.0069410}, - {0.1192748}, - {0.3109624}, - {0.3717722}, - {0.2701439}, - {0.0879630}, - {0.0004043}}, - std::vector{5}, std::vector{3})}), - SlaterTypeAtom( - 29, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Cu - * - * Etot=-1638.96374119 Ekin=1638.96374177 - */ - SlaterTypeAtomicShell( - 0, - std::vector{70.189946, 41.413051, 30.509673, 21.267318, - 12.847734, 11.192606, 9.712223, 4.300548, - 2.962479, 1.808143, 0.734806, 0.690642}, - std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, - std::vector>{ - {0.0020207, 0.0021026, 0.0010930, 0.0002480}, - {-0.0112026, -0.0091215, -0.0049447, -0.0011285}, - {-0.8472089, -0.1358250, -0.0499657, -0.0090394}, - {0.0598742, 0.0385834, 0.0096176, 0.0000444}, - {0.1357926, 1.2088221, 0.2570659, 0.0411595}, - {-0.3188339, -0.6818951, -0.1516614, -0.0273862}, - {0.0046457, 0.3440914, 0.8899292, 0.1693738}, - {0.0001248, 0.0083590, -0.6585943, -0.1563653}, - {-0.0001392, -0.0064395, -0.8211081, 0.0024820}, - {0.0000234, 0.0010196, -0.0075510, -0.4028755}, - {0.0000022, 0.0000782, -0.0003114, 0.6643383}, - {-0.0000049, -0.0001733, 0.0001435, 0.5359542}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), - SlaterTypeAtomicShell( - 1, - std::vector{60.062765, 40.162787, 19.924473, 16.048602, - 10.881331, 8.741628, 3.948760, 3.385906, - 1.798822, 0.690642}, - std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, - std::vector>{{0.0003582, 0.0001546}, - {0.0027114, 0.0011697}, - {-0.2268487, -0.0311031}, - {-0.2115354, 0.0242955}, - {-0.5151920, -0.4931547}, - {-0.0877481, -0.0861930}, - {0.0077786, -0.6165142}, - {-0.0127477, 1.7582236}, - {0.0000192, 0.0224578}, - {-0.0000084, 0.0000878}}, - std::vector{3, 3}, std::vector{3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{26.287704, 20.461389, 8.922963, 5.814383, - 3.626597, 2.200138, 1.349920, 0.690642}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0015173}, - {0.0063705}, - {0.1178186}, - {0.3137382}, - {0.3693059}, - {0.2781690}, - {0.1120928}, - {0.0011723}}, - std::vector{5}, std::vector{5})}), - SlaterTypeAtom( - 30, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Zn - * - * Etot=-1777.848115134 Ekin=1777.848115984 - */ - SlaterTypeAtomicShell( - 0, - std::vector{72.171558, 42.777264, 31.527672, 22.081772, - 13.336452, 11.561129, 10.027114, 4.420748, - 3.230588, 2.015129, 0.818486, 0.764862}, - std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, - std::vector>{ - {0.0019769, 0.0020741, -0.0011753, 0.0002886}, - {-0.0107609, -0.0088027, 0.0052002, -0.0012828}, - {-0.8494586, -0.1335176, 0.0488817, -0.0102453}, - {0.0580937, 0.0372026, -0.0048718, -0.0001946}, - {0.1366863, 1.2357655, -0.2951158, 0.0510630}, - {-0.3167347, -0.6992431, 0.1540240, -0.0240702}, - {0.0052139, 0.3358924, -0.8917698, 0.2096709}, - {-0.0001235, 0.0096691, 0.6694630, -0.1313166}, - {0.0002172, -0.0091453, 0.8268842, 0.0055122}, - {-0.0000261, 0.0009479, 0.0197176, -0.6356594}, - {-0.0000022, 0.0000458, 0.0009397, 0.4198696}, - {0.0000046, -0.0001038, -0.0019831, 0.8894478}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{62.133895, 41.854760, 20.683667, 16.687144, - 11.270401, 9.043064, 4.115574, 3.555618, - 1.819362, 0.764862}, - std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, - std::vector>{{0.0003765, 0.0001517}, - {0.0026902, 0.0011128}, - {-0.2288154, -0.0313310}, - {-0.2182349, 0.0220066}, - {-0.5142568, -0.5172974}, - {-0.0801772, -0.0634072}, - {0.0072552, -0.5877818}, - {-0.0121590, 1.7359178}, - {0.0000238, 0.0153842}, - {-0.0000025, 0.0001286}}, - std::vector{3, 3}, std::vector{3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{26.840425, 21.076327, 9.261571, 6.082216, - 3.860363, 2.445106, 1.590058, 0.764862}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0016896}, - {0.0066854}, - {0.1293386}, - {0.3220073}, - {0.3716809}, - {0.2607110}, - {0.0802155}, - {0.0003242}}, - std::vector{5}, std::vector{5})}), - SlaterTypeAtom( - 31, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Ga - * - * Etot=-1923.261007857 Ekin=1923.261007627 - */ - SlaterTypeAtomicShell( - 0, - std::vector{74.163075, 44.111552, 32.554208, 22.941369, - 14.638429, 11.507175, 10.651417, 6.419062, - 3.758419, 2.128908, 0.715996, 0.645754}, - std::vector{1, 3, 1, 3, 2, 2, 1, 1, 1, 1, 2, 1}, - std::vector>{ - {-0.0020125, 0.0021379, 0.0010632, 0.0002349}, - {0.0107044, -0.0090307, -0.0046042, -0.0010139}, - {0.8493642, -0.1184356, -0.0506485, -0.0130995}, - {-0.0517435, 0.0130268, 0.0129238, 0.0058638}, - {-0.1167559, 0.9606464, 0.0751663, -0.0157824}, - {-0.1089497, 0.8388726, 0.8689100, 0.2528832}, - {0.3844733, -0.9434169, -0.5220104, -0.0984525}, - {-0.0000545, 0.0481297, 1.4389889, 0.2874108}, - {-0.0001774, 0.0014032, -2.2717431, -0.2434421}, - {0.0000409, 0.0004214, -0.0160811, -0.9647349}, - {0.0000080, 0.0000702, -0.0003620, -0.7955805}, - {-0.0000131, -0.0001202, 0.0005797, 2.1805188}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{65.541676, 44.152054, 22.005072, 17.824611, - 12.176581, 10.192581, 6.855667, 4.730498, - 3.006855, 0.905335, 0.645754}, - std::vector{2, 3, 2, 3, 2, 3, 3, 3, 2, 2, 2}, - std::vector>{ - {-0.0003531, 0.0001678, -0.0000210}, - {-0.0024432, 0.0011738, -0.0001513}, - {0.1795597, -0.0174948, 0.0026151}, - {0.1551185, 0.0378616, -0.0060864}, - {0.6582416, -0.4796254, 0.0830719}, - {0.0485330, 0.0568351, -0.0006801}, - {0.0027297, 0.4257664, -0.0715253}, - {0.0008101, 0.4598884, -0.0179081}, - {0.0002605, 0.2161453, -0.2074242}, - {0.0000057, 0.0015260, 0.5634063}, - {-0.0000046, -0.0004680, 0.5081831}}, - std::vector{3, 3, 1}, std::vector{3, 3, 0}), - SlaterTypeAtomicShell( - 2, - std::vector{28.295386, 22.128835, 9.633176, 6.261006, - 3.907149, 2.459171, 1.565609, 0.645754}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0016169}, - {0.0066219}, - {0.1418965}, - {0.3508943}, - {0.4053581}, - {0.2240315}, - {0.0213451}, - {-0.0000074}}, - std::vector{5}, std::vector{5})}), - SlaterTypeAtom( - 32, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Ge - * - * Etot=-2075.359731251 Ekin=2075.359730662 - */ - SlaterTypeAtomicShell( - 0, - std::vector{76.555432, 45.858462, 33.610460, 23.935761, - 15.346717, 12.026209, 11.159105, 6.438987, - 4.028666, 2.450056, 0.836054, 0.758093}, - std::vector{1, 3, 1, 3, 2, 2, 1, 1, 1, 1, 2, 1}, - std::vector>{ - {-0.0018078, 0.0019448, 0.0009669, 0.0001918}, - {0.0095437, -0.0080920, -0.0041242, -0.0008175}, - {0.8454451, -0.1103075, -0.0487858, -0.0142534}, - {-0.0516573, 0.0081985, 0.0126617, 0.0082456}, - {-0.1204391, 0.9323112, 0.0633297, -0.0296369}, - {-0.1111409, 0.8888362, 0.8844335, 0.2942394}, - {0.3934758, -0.9655455, -0.5243957, -0.0975860}, - {0.0006752, 0.0470433, 1.6725097, 0.3053093}, - {-0.0004116, -0.0004295, -2.4962937, -0.1116297}, - {0.0001034, 0.0007647, -0.0241003, -1.2393662}, - {0.0000151, 0.0001016, -0.0001309, -0.7723292}, - {-0.0000258, -0.0001848, 0.0000402, 2.2389290}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{69.491987, 46.214210, 22.646499, 18.407375, - 12.503901, 10.373220, 7.108357, 5.035482, - 3.291863, 1.061577, 0.758093}, - std::vector{2, 3, 2, 3, 2, 3, 3, 3, 2, 2, 2}, - std::vector>{ - {-0.0002894, 0.0001467, -0.0000209}, - {-0.0021391, 0.0010724, -0.0001602}, - {0.1874945, -0.0207694, 0.0034417}, - {0.1674549, 0.0316648, -0.0067488}, - {0.6453349, -0.4855325, 0.1056609}, - {0.0412213, 0.0727783, 0.0000900}, - {0.0021424, 0.3973735, -0.0749832}, - {0.0009650, 0.4512341, 0.0073854}, - {0.0001725, 0.2423111, -0.3131488}, - {0.0000048, 0.0017566, 0.7111911}, - {-0.0000053, -0.0004771, 0.3907760}}, - std::vector{3, 3, 2}, std::vector{3, 3, 0}), - SlaterTypeAtomicShell( - 2, - std::vector{28.893923, 22.744772, 9.975534, 6.535857, - 4.150742, 2.687443, 1.649905, 0.758093}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0017565}, - {0.0068668}, - {0.1520527}, - {0.3529406}, - {0.4126107}, - {0.1985465}, - {0.0121971}, - {-0.0000393}}, - std::vector{5}, std::vector{5})}), - SlaterTypeAtom( - 33, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for As - * - * Etot=-2234.238652211 Ekin=2234.238652211 - */ - SlaterTypeAtomicShell( - 0, - std::vector{54.206035, 39.953981, 33.575117, 22.687547, - 14.286912, 13.481918, 6.115775, 5.148299, - 3.641403, 1.809534, 1.278811, 0.859631}, - std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1}, - std::vector>{ - {-0.0097888, 0.0472799, 0.0196598, 0.0054786}, - {0.0198534, -0.0526307, -0.0221499, -0.0062164}, - {0.9797520, -0.3963765, -0.1569388, -0.0436365}, - {-0.0227791, 0.1035166, 0.0387603, 0.0098545}, - {0.0528492, 0.7947179, 0.4195814, 0.1211463}, - {-0.0175215, 0.1934033, 0.3662879, 0.1232891}, - {-0.0074662, -0.0413055, -0.1365817, 0.0138823}, - {0.0102517, 0.0681277, -1.0360940, -0.2530920}, - {-0.0001299, -0.0048316, -0.1315030, -0.5047831}, - {-0.0000951, 0.0005478, 0.0048884, 0.4859887}, - {0.0001410, -0.0005699, -0.0050606, 0.7161727}, - {-0.0001060, 0.0003827, 0.0031013, 0.0695486}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{50.718595, 41.198849, 24.082973, 19.047410, - 13.627410, 6.013469, 5.462364, 4.087596, - 1.841936, 1.059631, 0.859631}, - std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0061590, 0.0037916, -0.0009478}, - {-0.0140545, 0.0084961, -0.0021377}, - {0.3456543, -0.1640727, 0.0382923}, - {0.4376157, -0.2006209, 0.0453519}, - {0.3082380, -0.2996379, 0.0772161}, - {0.0200905, 0.6449960, -0.1889786}, - {-0.0059676, 0.4353153, -0.0794897}, - {0.0015992, 0.1816630, -0.1723025}, - {-0.0002968, 0.0029471, 0.2164620}, - {0.0003860, -0.0016209, 0.6834376}, - {-0.0001796, 0.0005881, 0.1978196}}, - std::vector{3, 3, 3}, std::vector{3, 3, 0}), - SlaterTypeAtomicShell( - 2, - std::vector{31.332509, 24.312793, 10.554143, 6.987846, - 4.485271, 2.935044, 1.733242, 0.859631}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0014237}, - {0.0062462}, - {0.1460825}, - {0.3475138}, - {0.4309220}, - {0.1851549}, - {0.0082224}, - {-0.0000252}}, - std::vector{5}, std::vector{5})}), - SlaterTypeAtom( - 34, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Se - * - * Etot=-2399.867609593 Ekin=2399.867609725 - */ - SlaterTypeAtomicShell( - 0, - std::vector{56.828412, 41.684096, 34.728365, 23.727323, - 14.086853, 14.072696, 6.512291, 5.392830, - 3.949425, 1.993854, 1.411000, 0.897613}, - std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1}, - std::vector>{ - {0.0116221, 0.0444538, -0.0185939, 0.0054869}, - {-0.0210440, -0.0512570, 0.0217226, -0.0064574}, - {-0.9787411, -0.3916991, 0.1564411, -0.0461073}, - {0.0252435, 0.1049385, -0.0392985, 0.0105428}, - {-0.0666383, 0.8671612, -0.4567798, 0.1407371}, - {0.0299996, 0.0972875, -0.3055537, 0.1126788}, - {0.0120725, -0.0629209, 0.2383658, -0.0101153}, - {-0.0170254, 0.1028540, 0.8959612, -0.1833988}, - {0.0009320, -0.0107288, 0.1561662, -0.6121357}, - {0.0000644, 0.0011542, -0.0044467, 0.5140505}, - {-0.0001040, -0.0009378, 0.0042356, 0.7311799}, - {0.0000687, 0.0005024, -0.0019600, 0.0642519}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{52.491766, 42.761369, 25.120026, 19.850208, - 14.194446, 6.300767, 5.743780, 4.284076, - 1.319656, 1.131217, 0.897613}, - std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0064723, -0.0039597, -0.0010594}, - {-0.0144032, -0.0086921, -0.0023336}, - {0.3393958, 0.1630156, 0.0412546}, - {0.4351493, 0.2015918, 0.0496825}, - {0.3162317, 0.3039687, 0.0849833}, - {0.0221612, -0.6238082, -0.2107925}, - {-0.0069670, -0.4717771, -0.0982097}, - {0.0019448, -0.1636869, -0.2430954}, - {0.0006140, 0.0038219, -0.5070019}, - {-0.0006687, -0.0066164, 1.5097405}, - {-0.0000971, 0.0003477, 0.1154106}}, - std::vector{3, 3, 3}, std::vector{3, 3, 1}), - SlaterTypeAtomicShell( - 2, - std::vector{31.897983, 24.931347, 10.860020, 7.194093, - 4.709428, 3.150997, 1.826977, 0.897613}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0015379}, - {0.0064220}, - {0.1590899}, - {0.3528155}, - {0.4300900}, - {0.1600225}, - {0.0063665}, - {-0.0000598}}, - std::vector{5}, std::vector{5})}), - SlaterTypeAtom( - 35, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Br - * - * Etot=-2572.44133138 Ekin=2572.441331595 - */ - SlaterTypeAtomicShell( - 0, - std::vector{58.508039, 43.044755, 35.835678, 24.607114, - 14.767152, 14.754419, 6.850776, 5.703885, - 4.364524, 2.073131, 1.496008, 0.956123}, - std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1}, - std::vector>{ - {0.0132508, 0.0450195, -0.0189118, 0.0058177}, - {-0.0219336, -0.0507053, 0.0216413, -0.0067230}, - {-0.9789724, -0.3924497, 0.1581023, -0.0486811}, - {0.0253791, 0.1059948, -0.0388122, 0.0105546}, - {-0.0670808, 0.8246160, -0.4284223, 0.1395496}, - {0.0289285, 0.1376069, -0.3156266, 0.1221182}, - {0.0102296, -0.0663372, 0.3531964, -0.0316647}, - {-0.0146305, 0.1110553, 0.6962321, -0.0508543}, - {0.0008038, -0.0121144, 0.2248232, -0.7490550}, - {0.0000833, 0.0007303, -0.0022267, 0.6210919}, - {-0.0001113, -0.0006410, 0.0032532, 0.6569533}, - {0.0000698, 0.0003342, -0.0014231, 0.0420710}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{53.964914, 44.074427, 25.967586, 20.612559, - 14.804998, 7.130435, 6.280038, 4.641256, - 1.483284, 1.265163, 0.956123}, - std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0063355, -0.0039510, -0.0011454}, - {-0.0138313, -0.0085171, -0.0024762}, - {0.3363151, 0.1634189, 0.0445753}, - {0.4266203, 0.1987104, 0.0526007}, - {0.3220530, 0.3063350, 0.0930826}, - {0.0256818, -0.4905817, -0.1864795}, - {-0.0057859, -0.5755623, -0.1379073}, - {0.0017227, -0.1975788, -0.2798173}, - {0.0005547, 0.0055771, -0.5058575}, - {-0.0006631, -0.0096331, 1.5077209}, - {-0.0000497, 0.0002427, 0.1395336}}, - std::vector{3, 3, 3}, std::vector{3, 3, 2}), - SlaterTypeAtomicShell( - 2, - std::vector{32.846999, 25.721481, 11.166998, 7.375640, - 4.935945, 3.345405, 1.916340, 0.956123}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0015744}, - {0.0065093}, - {0.1729358}, - {0.3589234}, - {0.4257609}, - {0.1382342}, - {0.0047765}, - {-0.0000021}}, - std::vector{5}, std::vector{5})}), - SlaterTypeAtom( - 36, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Kr - * - * Etot=-2752.054975504 Ekin=2752.054976552 - */ - SlaterTypeAtomicShell( - 0, - std::vector{60.777807, 44.499723, 36.979014, 25.529164, - 15.429937, 15.427470, 7.202997, 6.034988, - 4.750173, 2.188877, 1.592153, 1.023901}, - std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1}, - std::vector>{ - {0.0148759, 0.0439991, -0.0185648, 0.0059175}, - {-0.0234416, -0.0508013, 0.0218088, -0.0070282}, - {-0.9783877, -0.3906898, 0.1586820, -0.0507087}, - {0.0259097, 0.1062937, -0.0384550, 0.0106434}, - {-0.0689468, 0.7865245, -0.4023743, 0.1369390}, - {0.0291144, 0.1733641, -0.3230848, 0.1300108}, - {0.0095501, -0.0684596, 0.4573148, -0.0513369}, - {-0.0137021, 0.1177337, 0.4908703, 0.0963564}, - {0.0006363, -0.0134150, 0.3098497, -0.9038936}, - {0.0001085, 0.0005485, -0.0005023, 0.6794236}, - {-0.0001339, -0.0005428, 0.0025103, 0.6213645}, - {0.0000824, 0.0002903, -0.0010443, 0.0338756}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{55.423460, 45.348388, 26.746410, 21.299661, - 15.365217, 8.075067, 6.762676, 4.956675, - 1.641161, 1.395473, 1.023901}, - std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0062132, -0.0039511, -0.0012127}, - {-0.0133944, -0.0084081, -0.0025837}, - {0.3355068, 0.1656088, 0.0478133}, - {0.4219443, 0.1992198, 0.0558041}, - {0.3213774, 0.3102247, 0.1007406}, - {0.0286895, -0.3970577, -0.1665597}, - {-0.0034907, -0.6549448, -0.1758964}, - {0.0012162, -0.2207516, -0.3108946}, - {0.0003760, 0.0056800, -0.5032745}, - {-0.0004632, -0.0090577, 1.5227627}, - {-0.0000170, 0.0004744, 0.1439485}}, - std::vector{3, 3, 3}, std::vector{3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{33.868162, 26.569736, 11.514091, 7.536640, - 5.124374, 3.510570, 2.025551, 1.023901}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0015784}, - {0.0064515}, - {0.1841738}, - {0.3761312}, - {0.4160275}, - {0.1139990}, - {0.0039681}, - {0.0000090}}, - std::vector{5}, std::vector{5})}), - SlaterTypeAtom( - 37, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Rb - * - * Etot=-2938.357452181 Ekin=2938.357452286 - */ - SlaterTypeAtomicShell( - 0, - std::vector{61.238288, 45.419154, 37.904166, 26.159754, - 15.837093, 15.837028, 8.856530, 6.318787, - 5.309624, 2.093831, 1.544223, 1.011039, - 0.525141, 0.525102}, - std::vector{1, 3, 1, 4, 2, 3, 4, 4, 2, 2, 2, 2, 2, 3}, - std::vector>{ - {-0.0142902, 0.0475276, -0.0202379, 0.0068127, -0.0014356}, - {0.0216673, -0.0502724, 0.0217619, -0.0073618, 0.0015052}, - {0.9805321, -0.3976681, 0.1630787, -0.0550419, 0.0115905}, - {-0.0240895, 0.1068233, -0.0391489, 0.0118970, -0.0028838}, - {0.0647545, 0.8075864, -0.4356763, 0.1579985, -0.0332553}, - {-0.0266718, 0.1603309, -0.3381059, 0.1422714, -0.0294429}, - {-0.0043941, -0.0370828, 0.1086089, -0.0495287, 0.0140940}, - {-0.0024274, -0.0257528, -0.1943080, -0.1250338, 0.0345714}, - {0.0089300, 0.0887017, 1.3331631, -0.7458905, 0.1632246}, - {-0.0001051, 0.0000388, -0.0023556, 1.1888711, -0.2985853}, - {0.0001022, -0.0002100, 0.0039761, 0.1410895, 0.0036943}, - {-0.0000457, 0.0001280, -0.0016422, -0.0015651, -0.3644020}, - {0.0000215, -0.0000690, 0.0007290, 0.0001535, 1.2376598}, - {-0.0000103, 0.0000339, -0.0003476, 0.0003460, 0.0344657}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 0}), - SlaterTypeAtomicShell( - 1, - std::vector{58.153213, 47.226370, 27.305393, 21.943275, - 15.955742, 9.305393, 7.290585, 5.311460, - 1.664002, 1.475167, 0.525102}, - std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0048819, -0.0033211, -0.0011752}, - {-0.0111043, -0.0074303, -0.0026368}, - {0.3350514, 0.1692676, 0.0549054}, - {0.4123617, 0.1983483, 0.0618273}, - {0.3165616, 0.3170480, 0.1180470}, - {0.0365816, -0.3207522, -0.1598011}, - {-0.0009949, -0.7038279, -0.2124898}, - {0.0006207, -0.2609028, -0.3598097}, - {0.0000967, 0.0049228, -0.5908893}, - {-0.0001351, -0.0076509, 1.7572623}, - {-0.0000017, -0.0000070, 0.0024732}}, - std::vector{3, 3, 3}, std::vector{3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{35.762583, 27.863840, 11.927910, 7.697962, - 5.232765, 3.513352, 1.532313, 0.525102}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0014099}, - {0.0061088}, - {0.1911086}, - {0.4082720}, - {0.4103741}, - {0.0783208}, - {0.0005687}, - {-0.0000269}}, - std::vector{5}, std::vector{5})}), - SlaterTypeAtom( - 38, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Sr - * - * Etot=-3131.545684546 Ekin=3131.545683521 - */ - SlaterTypeAtomicShell( - 0, - std::vector{63.847506, 47.274210, 39.188703, 27.364721, - 16.734172, 16.730882, 9.349486, 6.986214, - 5.834851, 4.333246, 2.286303, 1.569080, - 0.645727, 0.597422}, - std::vector{1, 3, 1, 4, 2, 3, 4, 4, 2, 2, 2, 2, 2, 3}, - std::vector>{ - {-0.0177545, 0.0454456, -0.0193042, 0.0068169, -0.0017508}, - {0.0243267, -0.0485781, 0.0211161, -0.0075286, 0.0019640}, - {0.9789460, -0.3924185, 0.1618734, -0.0574662, 0.0148069}, - {-0.0267645, 0.1069584, -0.0368655, 0.0111915, -0.0025055}, - {0.0722193, 0.7269210, -0.3930822, 0.1494970, -0.0395888}, - {-0.0286976, 0.2349714, -0.3618884, 0.1587752, -0.0435787}, - {-0.0039470, -0.0369796, 0.2088815, -0.0741743, 0.0155664}, - {-0.0016704, -0.0236862, -0.0521231, -0.1367121, 0.0624252}, - {0.0084713, 0.0963446, 1.0964473, -0.5162326, 0.1793129}, - {-0.0006574, -0.0034411, 0.0018149, -0.3280181, 0.0246532}, - {0.0000630, 0.0000634, 0.0038400, 1.3829402, -0.2713697}, - {-0.0000224, -0.0000410, -0.0005635, 0.0537518, -0.4127011}, - {0.0000044, 0.0000070, 0.0001016, -0.0011331, 1.1372676}, - {-0.0000021, -0.0000033, -0.0000466, 0.0004443, 0.0845943}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{59.272426, 48.379341, 28.210855, 22.663072, - 16.507289, 9.969782, 7.589743, 5.520342, - 1.729602, 1.558351, 0.597422}, - std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0052361, -0.0036550, -0.0013384}, - {-0.0114863, -0.0079301, -0.0028904}, - {0.3326967, 0.1721273, 0.0598089}, - {0.4104599, 0.2006975, 0.0680591}, - {0.3159546, 0.3265554, 0.1293009}, - {0.0409869, -0.3092982, -0.1659193}, - {-0.0002693, -0.7401578, -0.2553096}, - {0.0004197, -0.2459051, -0.3975636}, - {0.0000605, 0.0038000, -0.8360604}, - {-0.0000878, -0.0059260, 2.0197647}, - {-0.0000010, -0.0000245, 0.0023142}}, - std::vector{3, 3, 3}, std::vector{3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{36.575295, 28.607388, 12.288934, 7.865863, - 5.425616, 3.736432, 1.567766, 0.597422}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0014453}, - {0.0060802}, - {0.1996775}, - {0.4315563}, - {0.3845347}, - {0.0670549}, - {0.0003473}, - {-0.0000335}}, - std::vector{5}, std::vector{5})}), - SlaterTypeAtom( - 39, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Y - * - * Etot=-3331.684167956 Ekin=3331.684164641 - */ - SlaterTypeAtomicShell( - 0, - std::vector{65.677600, 48.695568, 40.299003, 28.271256, - 17.344941, 17.267598, 9.716539, 7.333781, - 6.106382, 4.377257, 2.487865, 1.782123, - 0.696713, 0.626327}, - std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 3}, - std::vector>{ - {-0.0188791, 0.0453698, -0.0193666, 0.0070679, -0.0018682}, - {0.0248794, -0.0479545, 0.0209557, -0.0077182, 0.0020667}, - {0.9788154, -0.3922181, 0.1630000, -0.0598562, 0.0158731}, - {-0.0273292, 0.1072635, -0.0370227, 0.0116053, -0.0027249}, - {-0.0299991, 0.2467641, -0.3653089, 0.1661307, -0.0467830}, - {0.0747949, 0.7115893, -0.3870696, 0.1528031, -0.0416298}, - {-0.0037693, -0.0382805, 0.2406295, -0.0893118, 0.0201208}, - {-0.0016007, -0.0242245, -0.0298301, -0.1670977, 0.0726767}, - {0.0081482, 0.1010985, 1.0419102, -0.5332397, 0.1845392}, - {-0.0005983, -0.0041977, 0.0032733, -0.3651423, 0.0391904}, - {0.0000820, 0.0003139, 0.0041410, 1.4197921, -0.2630202}, - {-0.0000271, -0.0001298, -0.0005236, 0.0917744, -0.4392445}, - {0.0000033, 0.0000160, 0.0000687, -0.0004815, 1.1174216}, - {-0.0000015, -0.0000072, -0.0000299, 0.0002070, 0.0943850}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{59.900446, 49.386205, 29.527649, 23.603873, - 17.192929, 10.613393, 7.969468, 5.813073, - 1.867462, 1.678620, 0.626327}, - std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0066340, -0.0044378, -0.0017263}, - {-0.0134569, -0.0089414, -0.0034703}, - {0.3241549, 0.1684998, 0.0619773}, - {0.4042563, 0.1977728, 0.0705726}, - {0.3246994, 0.3242036, 0.1366654}, - {0.0499760, -0.2691898, -0.1630263}, - {-0.0002788, -0.7553278, -0.2723236}, - {0.0004417, -0.2580804, -0.4426046}, - {0.0000805, 0.0032600, -0.9067918}, - {-0.0001196, -0.0053319, 2.1182057}, - {-0.0000015, 0.0000100, 0.0019785}}, - std::vector{3, 3, 3}, std::vector{3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{40.810898, 31.088920, 13.030122, 11.548644, - 8.178911, 6.740759, 4.532441, 2.474758, - 1.534569, 0.951074, 0.626327}, - std::vector{3, 4, 3, 4, 3, 4, 3, 3, 3, 3, 3}, - std::vector>{{0.0009670, -0.0002091}, - {0.0049518, -0.0010717}, - {0.1870176, -0.0473405}, - {0.0116097, -0.0193085}, - {0.5443438, -0.0930002}, - {0.2038900, -0.0980748}, - {0.1435513, 0.0071179}, - {0.0039834, 0.2950860}, - {-0.0008202, 0.4826028}, - {0.0003846, 0.3356767}, - {-0.0001036, 0.0166744}}, - std::vector{5, 1}, std::vector{5, 0})}), - SlaterTypeAtom( - 40, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Zr - * - * Etot=-3538.995062775 Ekin=3538.995058001 - */ - SlaterTypeAtomicShell( - 0, - std::vector{67.592359, 50.153491, 41.425649, 29.178763, - 17.919326, 17.912024, 9.994816, 7.642912, - 6.238086, 4.544157, 2.661086, 1.940158, - 0.730087, 0.643883}, - std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 3}, - std::vector>{ - {-0.0200934, 0.0451571, -0.0193800, 0.0072585, -0.0019166}, - {0.0255938, -0.0474142, 0.0208376, -0.0078637, 0.0021032}, - {0.9785096, -0.3916837, 0.1639511, -0.0618098, 0.0163762}, - {-0.0282160, 0.1080504, -0.0375782, 0.0122299, -0.0028827}, - {-0.0300996, 0.2710428, -0.3774636, 0.1755691, -0.0493803}, - {0.0766117, 0.6865250, -0.3754797, 0.1525955, -0.0415791}, - {-0.0038354, -0.0379529, 0.2634943, -0.1023089, 0.0231827}, - {-0.0016429, -0.0251887, -0.0546856, -0.1785952, 0.0778035}, - {0.0086180, 0.1054057, 1.0569892, -0.5801306, 0.2025866}, - {-0.0009570, -0.0079323, -0.0150192, -0.3511833, 0.0285603}, - {0.0001423, 0.0008655, 0.0058579, 1.4278307, -0.2589845}, - {-0.0000464, -0.0003133, -0.0008924, 0.1234594, -0.4372861}, - {0.0000045, 0.0000312, 0.0000901, -0.0002587, 1.0982977}, - {-0.0000020, -0.0000140, -0.0000387, 0.0001264, 0.1000195}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{60.343183, 50.196004, 30.901959, 24.531890, - 17.884138, 11.439539, 8.353774, 6.122179, - 2.017179, 1.812481, 0.643883}, - std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0087377, -0.0057480, -0.0023582}, - {-0.0164355, -0.0107973, -0.0044263}, - {0.3174449, 0.1676956, 0.0650633}, - {0.3978674, 0.1957775, 0.0732587}, - {0.3281361, 0.3259147, 0.1459484}, - {0.0633748, -0.2362467, -0.1616033}, - {0.0003157, -0.7669762, -0.2856684}, - {0.0002935, -0.2724428, -0.4814032}, - {0.0000553, 0.0036571, -0.8960979}, - {-0.0000931, -0.0061078, 2.1353732}, - {-0.0000001, 0.0000090, 0.0019542}}, - std::vector{3, 3, 3}, std::vector{3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{42.479679, 32.217117, 13.438794, 12.539994, - 8.374347, 6.870380, 4.690315, 2.537352, - 1.602841, 1.043033, 0.643884}, - std::vector{3, 4, 3, 4, 3, 4, 3, 3, 3, 3, 3}, - std::vector>{{0.0009114, -0.0002287}, - {0.0048085, -0.0012234}, - {0.1898195, -0.0514088}, - {0.0069596, -0.0137274}, - {0.5779562, -0.1299196}, - {0.1954391, -0.1192217}, - {0.1162553, 0.0397585}, - {0.0030268, 0.3846543}, - {-0.0006565, 0.4816006}, - {0.0003234, 0.2414336}, - {-0.0000648, 0.0043192}}, - std::vector{5, 2}, std::vector{5, 0})}), - SlaterTypeAtom( - 41, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Nb - * - * Etot=-3753.597725705 Ekin=3753.597720324 - */ - SlaterTypeAtomicShell( - 0, - std::vector{69.224980, 51.473096, 42.500584, 30.023131, - 18.478494, 18.468216, 10.314928, 7.800341, - 6.414258, 4.657761, 2.765297, 1.901811, - 0.740290, 0.656651}, - std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 3}, - std::vector>{ - {-0.0207875, 0.0455627, -0.0196595, 0.0074814, -0.0019209}, - {0.0257242, -0.0470486, 0.0207850, -0.0079572, 0.0020618}, - {0.9788028, -0.3925830, 0.1654445, -0.0633958, 0.0163216}, - {-0.0282611, 0.1083254, -0.0379852, 0.0126932, -0.0030020}, - {-0.0300606, 0.2805837, -0.3826565, 0.1809874, -0.0489758}, - {0.0769261, 0.6753090, -0.3711814, 0.1544191, -0.0406997}, - {-0.0038361, -0.0410331, 0.2815037, -0.1235122, 0.0299072}, - {-0.0016970, -0.0268361, -0.0644218, -0.2264745, 0.0843253}, - {0.0084896, 0.1100242, 1.0496388, -0.6930958, 0.2138689}, - {-0.0008054, -0.0068085, -0.0176980, -0.1515771, 0.0093458}, - {0.0001100, 0.0006478, 0.0056489, 1.4016765, -0.3456983}, - {-0.0000300, -0.0002029, -0.0005838, 0.1174194, -0.3368801}, - {0.0000039, 0.0000222, 0.0000622, -0.0058731, 1.1020828}, - {-0.0000017, -0.0000126, -0.0000399, -0.0000076, - 0.0845055}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 0}), - SlaterTypeAtomicShell( - 1, - std::vector{61.188113, 51.173261, 31.939090, 25.360587, - 18.624521, 12.519467, 8.779237, 6.486416, - 2.181603, 1.942735, 0.656651}, - std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0095873, -0.0064429, -0.0028775}, - {-0.0172981, -0.0116229, -0.0052050}, - {0.3115825, 0.1684661, 0.0697544}, - {0.3837879, 0.1909675, 0.0749692}, - {0.3185574, 0.3236150, 0.1577560}, - {0.0914658, -0.1993589, -0.1638871}, - {0.0011490, -0.7640055, -0.2818878}, - {0.0001244, -0.3019044, -0.5174511}, - {0.0000384, 0.0053615, -0.8453690}, - {-0.0000804, -0.0089047, 2.1048178}, - {0.0000002, -0.0000132, 0.0019857}}, - std::vector{3, 3, 3}, std::vector{3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{43.214432, 33.016274, 14.004307, 13.637693, - 8.606973, 6.975387, 4.590202, 2.663261, - 1.622145, 1.012512, 0.656651}, - std::vector{3, 4, 3, 4, 3, 4, 3, 3, 3, 3, 3}, - std::vector>{{0.0009259, -0.0002370}, - {0.0046595, -0.0012064}, - {0.1845676, -0.0480327}, - {0.0117910, -0.0108282}, - {0.6092961, -0.1478087}, - {0.2100029, -0.1227696}, - {0.0698855, 0.0663925}, - {0.0011129, 0.4007115}, - {0.0000262, 0.4558844}, - {0.0000696, 0.2598285}, - {-0.0000116, 0.0058349}}, - std::vector{5, 4}, std::vector{5, 0})}), - SlaterTypeAtom( - 42, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Mo - * - * Etot=-3975.549497368 Ekin=3975.54949911 - */ - SlaterTypeAtomicShell( - 0, - std::vector{70.970218, 52.859118, 43.594250, 30.932320, - 19.096160, 19.034201, 10.703418, 8.196596, - 6.754842, 5.299063, 2.917595, 2.061635, - 0.766969, 0.667426}, - std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 3}, - std::vector>{ - {-0.0215607, 0.0455870, -0.0197491, 0.0076467, -0.0019463}, - {0.0259515, -0.0464268, 0.0206067, -0.0080211, 0.0020747}, - {0.9787856, -0.3926623, 0.1665049, -0.0649656, 0.0166004}, - {-0.0285316, 0.1078837, -0.0378021, 0.0128633, -0.0028652}, - {-0.0308321, 0.2926818, -0.3864484, 0.1859491, -0.0506314}, - {0.0784890, 0.6598986, -0.3646561, 0.1546092, -0.0407134}, - {-0.0037055, -0.0427041, 0.3122055, -0.1343980, 0.0305835}, - {-0.0014479, -0.0252897, -0.0286266, -0.2460812, 0.0933510}, - {0.0085161, 0.1181144, 0.9712118, -0.6113319, 0.2025343}, - {-0.0011190, -0.0113283, -0.0014743, -0.2268674, 0.0205952}, - {0.0000728, 0.0005304, 0.0042619, 1.3814335, -0.3400054}, - {-0.0000201, -0.0001898, -0.0000973, 0.1491612, -0.3285032}, - {0.0000019, 0.0000139, 0.0000020, -0.0057063, 1.0755090}, - {-0.0000008, -0.0000101, -0.0000090, -0.0002989, - 0.0968801}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 0}), - SlaterTypeAtomicShell( - 1, - std::vector{67.532635, 55.500761, 33.311169, 26.716574, - 19.618106, 13.014445, 9.180252, 6.831291, - 2.310849, 2.054575, 0.667426}, - std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0063586, -0.0042897, -0.0020197}, - {-0.0129245, -0.0087687, -0.0041490}, - {0.2871732, 0.1502529, 0.0639549}, - {0.3570015, 0.1695017, 0.0674084}, - {0.3400397, 0.3047416, 0.1527488}, - {0.1139194, -0.1282251, -0.1384363}, - {-0.0001065, -0.7567888, -0.2776544}, - {0.0005742, -0.3264058, -0.5533700}, - {0.0001843, 0.0069826, -0.8546911}, - {-0.0002866, -0.0114316, 2.1284585}, - {-0.0000029, -0.0000264, 0.0017645}}, - std::vector{3, 3, 3}, std::vector{3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{44.896919, 34.167168, 16.927667, 14.083737, - 8.794719, 7.132066, 4.695625, 2.791184, - 1.721238, 1.089989, 0.667426}, - std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3}, - std::vector>{{0.0008596, -0.0002537}, - {0.0044399, -0.0013349}, - {0.0047783, 0.0051453}, - {0.1969213, -0.0649623}, - {0.6297033, -0.1740255}, - {0.1950172, -0.1314272}, - {0.0548687, 0.0936650}, - {0.0004897, 0.4339458}, - {0.0001432, 0.4488221}, - {-0.0000627, 0.2219144}, - {0.0000124, 0.0029497}}, - std::vector{5, 5}, std::vector{5, 0})}), - SlaterTypeAtom( - 43, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Tc - * - * Etot=-4204.788734656 Ekin=4204.788744213 - */ - SlaterTypeAtomicShell( - 0, - std::vector{74.164305, 54.792743, 44.805211, 32.289572, - 20.180572, 20.132338, 11.529383, 8.882526, - 7.851249, 5.980539, 3.063907, 2.193010, - 0.862897, 0.680109}, - std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 2}, - std::vector>{ - {-0.0219095, 0.0415437, -0.0179065, 0.0070424, -0.0017797}, - {0.0269516, -0.0445812, 0.0198090, -0.0079018, 0.0020377}, - {0.9754829, -0.3853652, 0.1639985, -0.0652693, 0.0166127}, - {-0.0300293, 0.1009901, -0.0329439, 0.0103547, -0.0020786}, - {-0.0320959, 0.3592739, -0.3972245, 0.1936762, -0.0534145}, - {0.0839449, 0.5749670, -0.3158886, 0.1347856, -0.0360144}, - {-0.0035569, -0.0582885, 0.3800262, -0.1391842, 0.0301671}, - {-0.0007969, -0.0219463, 0.1675627, -0.2709719, 0.1101126}, - {0.0074374, 0.1449735, 0.5712894, -0.1630909, 0.0945927}, - {-0.0004738, -0.0036422, 0.1294286, -0.6793490, 0.1191161}, - {0.0000254, 0.0000299, 0.0043304, 1.4442081, -0.3332448}, - {-0.0000069, -0.0000443, -0.0002813, 0.1216703, -0.3433390}, - {0.0000008, 0.0000065, 0.0000825, -0.0008762, 0.6036055}, - {-0.0000004, -0.0000038, -0.0000480, 0.0004937, 0.5643350}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{66.630255, 55.413772, 34.081682, 27.355959, - 20.428471, 14.321864, 9.543653, 7.107659, - 2.425902, 2.175861, 0.680109}, - std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0074757, -0.0052891, -0.0027077}, - {-0.0140336, -0.0099752, -0.0051234}, - {0.2820514, 0.1530758, 0.0709520}, - {0.3351059, 0.1606575, 0.0689970}, - {0.2995358, 0.2919110, 0.1620222}, - {0.1766295, -0.0898887, -0.1394585}, - {0.0015497, -0.7672772, -0.2985973}, - {0.0001183, -0.3328028, -0.5791179}, - {0.0001046, 0.0066631, -0.8629667}, - {-0.0001818, -0.0111822, 2.1558945}, - {-0.0000009, -0.0000173, 0.0016813}}, - std::vector{3, 3, 3}, std::vector{3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{47.460462, 35.858566, 19.502703, 14.581944, - 9.140374, 7.498466, 5.110192, 3.054737, - 1.987935, 1.308653, 0.680109}, - std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3}, - std::vector>{{0.0007022, -0.0002580}, - {0.0038386, -0.0014443}, - {0.0033116, 0.0030540}, - {0.1955376, -0.0681994}, - {0.6302851, -0.1990100}, - {0.1826545, -0.1444734}, - {0.0660937, 0.0882628}, - {0.0009246, 0.4470187}, - {0.0001187, 0.4725979}, - {-0.0000382, 0.1798436}, - {0.0000065, 0.0010160}}, - std::vector{5, 5}, std::vector{5, 0})}), - SlaterTypeAtom( - 44, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Ru - * - * Etot=-4441.539484252 Ekin=4441.539473165 - */ - SlaterTypeAtomicShell( - 0, - std::vector{75.587991, 56.101603, 45.917485, 33.095826, - 20.646878, 20.626049, 11.711121, 9.098967, - 7.950497, 6.803507, 3.167893, 2.231223, - 0.817674, 0.666974}, - std::vector{1, 3, 1, 4, 2, 3, 4, 4, 2, 2, 2, 2, 2, 2}, - std::vector>{ - {0.0232844, 0.0427250, -0.0185471, 0.0073663, -0.0017416}, - {-0.0274222, -0.0443646, 0.0198170, -0.0079812, 0.0019308}, - {-0.9760985, -0.3870782, 0.1657759, -0.0665739, 0.0158502}, - {0.0306301, 0.1033482, -0.0349013, 0.0113269, -0.0021273}, - {-0.0848102, 0.5740429, -0.3173127, 0.1366179, -0.0342669}, - {0.0322299, 0.3630361, -0.4040189, 0.1986110, -0.0513852}, - {0.0037650, -0.0543563, 0.3882453, -0.1406479, 0.0288306}, - {0.0006079, -0.0189611, 0.0943775, -0.2616184, 0.1029374}, - {-0.0089046, 0.1460586, 0.4532919, 0.0937876, 0.0526167}, - {0.0017707, -0.0155637, 0.3080575, -0.9162615, 0.1498782}, - {-0.0000240, 0.0000402, 0.0054792, 1.3957461, -0.3527653}, - {0.0000059, -0.0000458, -0.0004548, 0.1378832, -0.2507132}, - {-0.0000006, 0.0000053, 0.0001380, -0.0006417, 0.5876874}, - {0.0000004, -0.0000074, -0.0000907, -0.0011817, 0.5402123}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 0}), - SlaterTypeAtomicShell( - 1, - std::vector{68.619796, 56.514248, 33.820701, 27.555949, - 21.389947, 15.693563, 9.931706, 7.447787, - 2.569516, 2.280173, 0.666974}, - std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0050486, -0.0041061, -0.0024685}, - {-0.0102848, -0.0083052, -0.0049999}, - {0.2701542, 0.1518429, 0.0792914}, - {0.2931985, 0.1382257, 0.0646754}, - {0.2132710, 0.2520952, 0.1652811}, - {0.2983828, -0.0182836, -0.1378165}, - {0.0029538, -0.7586737, -0.2946319}, - {-0.0002784, -0.3539394, -0.6032269}, - {0.0000480, 0.0088514, -0.8681875}, - {-0.0001129, -0.0145826, 2.1712717}, - {-0.0000001, -0.0000295, 0.0015824}}, - std::vector{3, 3, 3}, std::vector{3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{48.181841, 36.523583, 17.717806, 16.634643, - 9.655157, 7.941762, 5.347505, 3.199141, - 1.968988, 1.217727, 0.666974}, - std::vector{3, 4, 3, 4, 3, 4, 3, 3, 3, 3, 3}, - std::vector>{{0.0007669, -0.0002571}, - {0.0041056, -0.0014038}, - {0.1072652, -0.0318848}, - {0.0733546, -0.0289637}, - {0.6346140, -0.1961167}, - {0.1971960, -0.1545370}, - {0.0680989, 0.1002518}, - {0.0010400, 0.4581675}, - {0.0004065, 0.4503422}, - {0.0000600, 0.2095372}, - {0.0000119, 0.0029183}}, - std::vector{5, 5}, std::vector{5, 2})}), - SlaterTypeAtom( - 45, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Rh - * - * Etot=-4685.881699827 Ekin=4685.881694241 - */ - SlaterTypeAtomicShell( - 0, - std::vector{77.024171, 57.422340, 46.951633, 33.967751, - 21.231867, 21.219242, 12.051536, 9.357721, - 8.131190, 6.958132, 3.298265, 2.284775, - 0.825117, 0.665761}, - std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 2}, - std::vector>{ - {-0.0234303, 0.0431745, -0.0188112, 0.0075587, -0.0017153}, - {0.0267584, -0.0434916, 0.0195000, -0.0079073, 0.0018354}, - {0.9766496, -0.3882523, 0.1671637, -0.0679417, 0.0155290}, - {-0.0304873, 0.1027462, -0.0348174, 0.0117894, -0.0021563}, - {-0.0319308, 0.3696220, -0.4058314, 0.2013116, -0.0499831}, - {0.0847538, 0.5639108, -0.3120984, 0.1372687, -0.0331423}, - {-0.0034107, -0.0594986, 0.4104920, -0.1665171, 0.0342975}, - {-0.0008051, -0.0194587, 0.0915771, -0.3036682, 0.1120336}, - {0.0078500, 0.1621138, 0.4608221, -0.0619054, 0.0985604}, - {-0.0010981, -0.0230732, 0.2776354, -0.7187318, 0.0833338}, - {0.0000027, 0.0002728, 0.0051626, 1.4100085, -0.3540430}, - {0.0000026, -0.0001313, -0.0002238, 0.1346605, -0.2201497}, - {-0.0000015, 0.0000284, 0.0000835, -0.0014940, 0.5636576}, - {0.0000010, -0.0000215, -0.0000516, 0.0002571, 0.5515493}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 0}), - SlaterTypeAtomicShell( - 1, - std::vector{70.788924, 58.080359, 34.589353, 28.182221, - 22.750752, 16.701338, 10.300968, 7.763781, - 2.693156, 2.388176, 0.665761}, - std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0045047, -0.0037801, -0.0025272}, - {-0.0094416, -0.0078492, -0.0052435}, - {0.2444900, 0.1342656, 0.0764002}, - {0.2515044, 0.1026535, 0.0481172}, - {0.1487164, 0.1998676, 0.1495745}, - {0.4188709, 0.0917079, -0.0959767}, - {0.0037532, -0.7534710, -0.2973272}, - {-0.0005301, -0.3688023, -0.6254309}, - {0.0000232, 0.0102028, -0.8709591}, - {-0.0000853, -0.0167588, 2.1847584}, - {0.0000003, -0.0000343, 0.0015338}}, - std::vector{3, 3, 3}, std::vector{3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{48.021841, 36.790557, 19.119353, 17.773712, - 10.020134, 8.170279, 5.403773, 3.223903, - 1.964992, 1.227727, 0.665761}, - std::vector{3, 4, 3, 4, 3, 4, 3, 3, 3, 3, 3}, - std::vector>{{0.0009286, -0.0003408}, - {0.0046539, -0.0017507}, - {0.0855810, -0.0256817}, - {0.0822445, -0.0321380}, - {0.6544581, -0.2153404}, - {0.2038421, -0.1730314}, - {0.0524595, 0.1507610}, - {0.0010945, 0.4976056}, - {0.0004051, 0.4298886}, - {0.0001290, 0.1650297}, - {0.0000004, 0.0007133}}, - std::vector{5, 5}, std::vector{5, 3})}), - SlaterTypeAtom( - 46, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Pd - * - * Etot=-4937.921019011 Ekin=4937.921019835 - */ - SlaterTypeAtomicShell( - 0, - std::vector{95.004581, 65.455382, 48.666335, 36.523802, - 35.930115, 32.224650, 19.506212, 16.996951, - 12.296306, 7.791419, 3.447402, 2.734925, - 0.998788, 0.819759}, - std::vector{1, 3, 1, 2, 3, 4, 2, 4, 4, 2, 2, 3, 2, 1}, - std::vector>{ - {-0.0065116, -0.0074969, 0.0037378, 0.0012466}, - {0.0128186, 0.0134169, -0.0068092, -0.0021674}, - {0.9262564, 0.3124149, -0.1361160, -0.0551328}, - {0.1171537, 0.2167267, -0.1884784, -0.1745136}, - {-0.0385269, -0.0557486, -0.0723338, -0.1256310}, - {0.0085097, -0.0362660, -0.0650638, -0.1202308}, - {-0.0057155, -1.0991398, 1.0491518, 1.0316248}, - {0.0005375, -0.0248751, 0.0402924, 0.3689975}, - {-0.0006088, 0.0013077, -0.3485029, 0.2636284}, - {0.0006199, -0.0022260, -0.9579142, -2.0542967}, - {-0.0000306, 0.0003207, -0.0061267, 1.4490671}, - {0.0000568, -0.0002444, 0.0007871, 0.1039562}, - {0.0000839, -0.0003416, 0.0010208, -0.0119308}, - {-0.0001308, 0.0005348, -0.0016359, 0.0201819}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{72.015150, 59.578992, 36.479116, 30.006145, - 24.034672, 17.033197, 10.715216, 8.150158, - 2.806387, 2.467078, 0.819759}, - std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0054593, -0.0041170, -0.0029942}, - {-0.0106678, -0.0080445, -0.0058879}, - {0.2334683, 0.1174424, 0.0682619}, - {0.2187363, 0.0776364, 0.0311137}, - {0.2042107, 0.1862776, 0.1419942}, - {0.4113571, 0.1565152, -0.0594948}, - {0.0029849, -0.7262872, -0.2709552}, - {-0.0002034, -0.4038500, -0.6594669}, - {0.0001552, 0.0142393, -0.9139537}, - {-0.0002740, -0.0224917, 2.2272338}, - {-0.0000024, -0.0000745, 0.0024681}}, - std::vector{3, 3, 3}, std::vector{3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{48.681034, 37.530522, 20.726814, 16.600467, - 10.405856, 7.629025, 5.600123, 3.476758, - 2.106938, 1.250135, 0.819759}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0009741, -0.0003947}, - {0.0046706, -0.0019555}, - {-0.0137973, 0.0125953}, - {0.1879478, -0.0744232}, - {0.5063660, -0.1043247}, - {0.3362414, -0.2573355}, - {0.0408972, 0.1347941}, - {0.0011194, 0.4653239}, - {0.0000858, 0.4237954}, - {-0.0000127, 0.2203384}, - {0.0000048, 0.0191275}}, - std::vector{5, 5}, std::vector{5, 5})}), - SlaterTypeAtom( - 47, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Ag - * - * Etot=-5197.698467674 Ekin=5197.698468984 - */ - SlaterTypeAtomicShell( - 0, - std::vector{81.922545, 60.961344, 49.339744, 36.344474, - 22.846089, 22.824480, 13.009377, 9.794366, - 8.903696, 4.446178, 3.589317, 2.519920, - 0.826013, 0.663294}, - std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 2}, - std::vector>{ - {-0.0249463, 0.0397871, -0.0173562, 0.0070924, -0.0014801}, - {0.0279319, -0.0405433, 0.0182861, -0.0075458, 0.0015959}, - {0.9727086, -0.3810597, 0.1654469, -0.0685857, 0.0143847}, - {-0.0337753, 0.0969467, -0.0318908, 0.0107924, -0.0019778}, - {-0.0362467, 0.4275905, -0.4139058, 0.2086400, -0.0461251}, - {0.0960288, 0.4841259, -0.2675541, 0.1246272, -0.0271509}, - {-0.0042042, -0.0824896, 0.4962657, -0.2527818, 0.0525889}, - {-0.0009434, -0.0269850, 0.2221040, -0.5035254, 0.1374074}, - {0.0082152, 0.1886970, 0.4960442, -0.5095789, 0.1320003}, - {-0.0001941, -0.0005026, 0.0282383, -0.1083021, -0.0494609}, - {0.0001426, 0.0004284, -0.0086790, 1.4622619, -0.2588647}, - {-0.0000249, -0.0001368, 0.0017522, 0.1661500, -0.2187850}, - {0.0000029, 0.0000216, -0.0001031, -0.0002104, 0.5413805}, - {-0.0000019, -0.0000145, 0.0000631, 0.0004717, 0.5502496}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 0}), - SlaterTypeAtomicShell( - 1, - std::vector{58.031368, 51.182468, 33.533569, 23.909244, - 19.551930, 10.860119, 8.237653, 3.358709, - 2.956246, 1.903964, 0.663294}, - std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 2}, - std::vector>{ - {-0.0119946, 0.0277335, -0.0192415}, - {-0.0145273, 0.0321879, -0.0221456}, - {-0.0910690, 0.1548314, -0.1056304}, - {0.9163004, -0.6168692, 0.3096237}, - {0.2254388, -0.0961471, -0.0107746}, - {0.0061803, 0.7911584, -0.3417783}, - {-0.0019624, 0.3369847, -0.6569599}, - {-0.0007372, -0.0138382, -0.3915365}, - {0.0008735, 0.0238263, 1.7235547}, - {0.0000515, 0.0000646, 0.0795092}, - {-0.0000051, -0.0000051, 0.0004692}}, - std::vector{3, 3, 3}, std::vector{3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{53.296212, 40.214567, 21.872645, 17.024065, - 10.708021, 7.859216, 5.770205, 3.610289, - 2.243262, 1.397570, 0.663294}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0006646, -0.0002936}, - {0.0037211, -0.0016839}, - {-0.0072310, 0.0092799}, - {0.1799224, -0.0743431}, - {0.5205360, -0.1179494}, - {0.3265622, -0.2809146}, - {0.0373867, 0.1653040}, - {0.0007434, 0.4851980}, - {0.0001743, 0.4317110}, - {-0.0000474, 0.1737644}, - {0.0000083, 0.0013751}}, - std::vector{5, 5}, std::vector{5, 5})}), - SlaterTypeAtom( - 48, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Cd - * - * Etot=-5465.133137188 Ekin=5465.133128301 - */ - SlaterTypeAtomicShell( - 0, - std::vector{83.516231, 62.584694, 50.503156, 37.421392, - 23.543997, 23.541419, 13.502173, 10.284092, - 9.381965, 5.195588, 3.843181, 2.816065, - 0.968171, 0.727812}, - std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 2}, - std::vector>{ - {-0.0262527, 0.0399346, -0.0174771, 0.0072349, -0.0017034}, - {0.0278638, -0.0388316, 0.0175762, -0.0073673, 0.0017715}, - {0.9722572, -0.3803997, 0.1659283, -0.0697793, 0.0165520}, - {-0.0354335, 0.0964796, -0.0321859, 0.0108675, -0.0020934}, - {-0.0376474, 0.4438033, -0.4146711, 0.2127212, -0.0541342}, - {0.1006402, 0.4577397, -0.2531795, 0.1200659, -0.0300342}, - {-0.0040385, -0.0861852, 0.5088309, -0.2482762, 0.0562245}, - {-0.0009005, -0.0250434, 0.2604848, -0.5139857, 0.1660909}, - {0.0081164, 0.2000684, 0.4224946, -0.4422349, 0.1423706}, - {-0.0000454, -0.0022550, 0.0412859, -0.2974854, -0.0242428}, - {0.0000091, 0.0013520, -0.0070211, 1.5038237, -0.2301713}, - {0.0000032, -0.0004150, 0.0024176, 0.2473646, -0.3672162}, - {-0.0000011, 0.0000415, -0.0001127, -0.0001749, 0.6462728}, - {0.0000007, -0.0000243, 0.0000644, 0.0001399, 0.4865533}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{60.437885, 53.012348, 34.580438, 24.629908, - 19.895718, 11.175126, 8.476139, 4.269777, - 3.164214, 2.145405, 0.727812}, - std::vector{2, 3, 3, 2, 3, 3, 3, 2, 2, 2, 2}, - std::vector>{ - {-0.0173275, 0.0271937, -0.0177497}, - {-0.0215550, 0.0329742, -0.0213434}, - {-0.1185046, 0.1545282, -0.0998002}, - {0.9550080, -0.6144704, 0.3005211}, - {0.2245251, -0.1078982, -0.0034551}, - {0.0034041, 0.8022408, -0.3615306}, - {-0.0000009, 0.3321057, -0.6836458}, - {-0.0006380, 0.0110873, 0.2962730}, - {0.0003332, -0.0000626, 1.0626495}, - {-0.0001008, 0.0002263, 0.1176349}, - {0.0000051, -0.0000021, 0.0008824}}, - std::vector{3, 3, 3}, std::vector{3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{51.167417, 39.515824, 20.925917, 17.638488, - 10.839796, 7.941688, 6.801382, 3.849955, - 2.417483, 1.559278, 0.727812}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0009064, -0.0003999}, - {0.0043120, -0.0019498}, - {-0.0232941, 0.0209998}, - {0.1977432, -0.0922260}, - {0.5717083, -0.1242668}, - {0.2456392, -0.4311272}, - {0.0604243, 0.2825314}, - {0.0036183, 0.5211361}, - {-0.0005902, 0.4469071}, - {0.0001645, 0.1356698}, - {-0.0000215, 0.0003908}}, - std::vector{5, 5}, std::vector{5, 5})}), - SlaterTypeAtom( - 49, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for In - * - * Etot=-5740.169150772 Ekin=5740.169150632 - */ - SlaterTypeAtomicShell( - 0, - std::vector{78.931670, 59.837425, 50.067547, 35.479347, - 23.025101, 23.015102, 17.915983, 13.827518, - 10.265558, 3.763681, 2.140831, 1.711542, - 0.959206, 0.628144}, - std::vector{1, 3, 1, 4, 3, 2, 2, 4, 4, 2, 2, 2, 2, 2}, - std::vector>{ - {-0.0142157, 0.0546513, -0.0233526, 0.0092950, -0.0025125}, - {0.0175006, -0.0480712, 0.0211407, -0.0085762, 0.0022335}, - {0.9859097, -0.4174548, 0.1816464, -0.0764116, 0.0206063}, - {-0.0178604, 0.1080631, -0.0285980, 0.0043357, -0.0019926}, - {-0.0139916, 0.1899635, -0.5747991, 0.4100931, -0.1127555}, - {0.0471222, 0.5140674, -0.7205153, 0.5401772, -0.1542355}, - {0.0004136, 0.3007600, 0.8087809, -0.8291304, 0.2421598}, - {0.0002230, 0.0030729, 0.7432703, -0.5467518, 0.1661975}, - {-0.0001413, -0.0004854, 0.3022462, -0.6065028, 0.1970415}, - {0.0000827, -0.0001266, 0.0107650, 1.5446567, -0.4929401}, - {-0.0001140, -0.0000454, -0.0045254, 0.0499097, -0.6818490}, - {0.0000897, 0.0000453, 0.0030485, -0.0151329, 0.6092617}, - {-0.0000197, -0.0000123, -0.0005282, 0.0011629, 0.9732952}, - {0.0000058, 0.0000039, 0.0001411, -0.0002013, 0.0233062}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{60.501482, 53.257212, 34.960599, 24.975942, - 20.116604, 11.258653, 9.424572, 4.754638, - 3.625842, 2.688752, 2.453862, 0.824472, - 0.628144}, - std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 3, 2, 2, 2}, - std::vector>{ - {0.0173853, -0.0306241, -0.0202965, 0.0044821}, - {0.0210311, -0.0359791, -0.0236607, 0.0052172}, - {0.1171843, -0.1678469, -0.1100237, 0.0242693}, - {-0.9663332, 0.6518362, 0.3308470, -0.0691407}, - {-0.2129668, 0.1035377, 0.0000548, 0.0035886}, - {0.0028118, -0.8037595, -0.2157447, 0.0363128}, - {-0.0098008, -0.1741340, -0.6283409, 0.1606011}, - {-0.0171060, 0.3782962, 0.4313917, -0.0621297}, - {0.0347689, -0.8592254, 0.0293450, -0.1555203}, - {0.0112176, -0.3153626, -0.5834057, -0.0742979}, - {-0.0230396, 0.6354652, 1.3763632, -0.1743228}, - {0.0000491, -0.0002946, 0.0010460, 0.5626616}, - {-0.0000274, 0.0001312, -0.0001678, 0.5436137}}, - std::vector{3, 3, 3, 1}, std::vector{3, 3, 3, 0}), - SlaterTypeAtomicShell( - 2, - std::vector{55.317221, 41.994493, 21.613292, 19.210472, - 11.680393, 8.644928, 6.351845, 3.983040, - 2.589850, 1.716691, 0.628144}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0007438, -0.0003637}, - {0.0040391, -0.0020226}, - {-0.0598389, 0.0428431}, - {0.2042584, -0.1058276}, - {0.5030443, -0.1202876}, - {0.3587071, -0.3285544}, - {0.0474870, 0.1665113}, - {0.0001790, 0.5253817}, - {0.0003136, 0.4479958}, - {-0.0000944, 0.1029379}, - {0.0000070, 0.0003100}}, - std::vector{5, 5}, std::vector{5, 5})}), - SlaterTypeAtom( - 50, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Sn - * - * Etot=-6022.931689355 Ekin=6022.931688354 - */ - SlaterTypeAtomicShell( - 0, - std::vector{80.455846, 61.077522, 51.100199, 36.186771, - 23.454426, 23.445269, 18.620156, 14.151788, - 10.492947, 3.907598, 2.390486, 1.849969, - 1.078565, 0.728067}, - std::vector{1, 3, 1, 4, 3, 2, 2, 4, 4, 2, 2, 2, 2, 2}, - std::vector>{ - {-0.0144977, 0.0553118, -0.0237180, 0.0095810, -0.0028319}, - {0.0174734, -0.0481743, 0.0212480, -0.0087058, 0.0024527}, - {0.9862892, -0.4189688, 0.1830855, -0.0780882, 0.0228900}, - {-0.0179256, 0.1106680, -0.0298278, 0.0053864, -0.0029306}, - {-0.0137471, 0.1716616, -0.6055901, 0.4433990, -0.1291051}, - {0.0471833, 0.4931897, -0.8110250, 0.6352886, -0.1933617}, - {0.0000230, 0.3362926, 0.9229662, -0.9542441, 0.2946869}, - {0.0002655, 0.0034871, 0.7575007, -0.5789994, 0.1922979}, - {-0.0001719, -0.0006488, 0.2915521, -0.6151320, 0.2150205}, - {0.0001192, -0.0000670, 0.0106519, 1.5908849, -0.5092645}, - {-0.0001507, -0.0001212, -0.0038822, 0.0157757, -0.7607948}, - {0.0001101, 0.0001008, 0.0022045, 0.0041426, 0.6259933}, - {-0.0000283, -0.0000276, -0.0004316, -0.0008121, 0.9907551}, - {0.0000083, 0.0000085, 0.0001092, 0.0002816, 0.0244081}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{61.677788, 54.522439, 35.964661, 25.612520, - 20.778057, 11.733191, 9.474605, 4.444605, - 3.619249, 2.253177, 2.247672, 0.955341, - 0.728067}, - std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2}, - std::vector>{ - {0.0161149, 0.0277049, -0.0192541, 0.0051882}, - {0.0188180, 0.0314146, -0.0216506, 0.0058165}, - {0.1066856, 0.1484704, -0.1019300, 0.0274402}, - {-0.9448192, -0.6168577, 0.3168417, -0.0789461}, - {-0.2201772, -0.1127965, -0.0001023, 0.0056554}, - {-0.0014636, 0.7761142, -0.2749161, 0.0595664}, - {-0.0026237, 0.2995494, -0.7029132, 0.2133200}, - {-0.0051379, -0.1569917, 0.1829855, 0.0530090}, - {0.0069814, 0.2401865, 1.0783529, -0.3399077}, - {-0.0003514, -0.0343728, 0.1739445, -0.3851452}, - {-0.0000026, 0.0118788, -0.0369183, 0.0776064}, - {0.0000494, -0.0006735, 0.0027850, 0.7346774}, - {-0.0000249, 0.0002595, -0.0007700, 0.4209948}}, - std::vector{3, 3, 3, 2}, std::vector{3, 3, 3, 0}), - SlaterTypeAtomicShell( - 2, - std::vector{55.746534, 42.546716, 22.054380, 19.421508, - 11.855840, 9.048137, 7.315308, 4.324680, - 2.880503, 1.913171, 0.728067}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0007571, -0.0003966}, - {0.0039293, -0.0021240}, - {-0.0494597, 0.0412734}, - {0.1996605, -0.1112105}, - {0.5218006, -0.1074823}, - {0.2844154, -0.3901734}, - {0.0938120, 0.1673586}, - {0.0024575, 0.5215272}, - {-0.0001862, 0.4827935}, - {0.0000049, 0.1040839}, - {-0.0000019, 0.0004031}}, - std::vector{5, 5}, std::vector{5, 5})}), - SlaterTypeAtom( - 51, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Sb - * - * Etot=-6313.48531364 Ekin=6313.485313897 - */ - SlaterTypeAtomicShell( - 0, - std::vector{81.669053, 62.093595, 52.030871, 36.759376, - 23.815342, 23.814678, 19.636087, 14.494462, - 10.724371, 4.044819, 2.384963, 2.360123, - 1.204949, 0.818182}, - std::vector{1, 3, 1, 4, 3, 2, 2, 4, 4, 2, 3, 2, 2, 2}, - std::vector>{ - {-0.0134638, -0.0566828, 0.0243091, 0.0098924, -0.0031373}, - {0.0165381, 0.0487504, -0.0214849, -0.0088482, 0.0026430}, - {0.9868225, 0.4224765, -0.1852130, -0.0799153, 0.0249416}, - {-0.0172073, -0.1137046, 0.0304473, 0.0054239, -0.0037421}, - {-0.0124990, -0.1251989, 0.6819661, 0.5277022, -0.1585936}, - {0.0454536, -0.4273076, 1.0660930, 0.8994842, -0.2834488}, - {-0.0010285, -0.4438770, -1.2403659, -1.2924573, 0.4094224}, - {0.0003053, -0.0042354, -0.7713220, -0.6111574, 0.2166477}, - {-0.0002028, 0.0009317, -0.2837013, -0.6259397, 0.2298345}, - {0.0001734, -0.0001021, -0.0100942, 1.6523122, -0.5054422}, - {0.0001234, -0.0001953, -0.0014736, 0.0205380, 0.4902574}, - {-0.0001884, 0.0002811, 0.0031291, -0.0288217, -0.7170314}, - {-0.0000311, 0.0000509, 0.0001909, -0.0021243, 1.0659010}, - {0.0000093, -0.0000157, -0.0000390, 0.0006083, 0.0307137}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{62.951697, 55.728392, 36.852535, 26.182019, - 21.277839, 12.070084, 10.015351, 4.633217, - 3.778525, 2.345676, 2.323959, 1.067563, - 0.818182}, - std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2}, - std::vector>{ - {0.0155816, 0.0262122, -0.0188221, 0.0055849}, - {0.0179260, 0.0293208, -0.0208711, 0.0061790}, - {0.1020306, 0.1389143, -0.0984827, 0.0291815}, - {-0.9373856, -0.6041394, 0.3167541, -0.0869754}, - {-0.2221459, -0.1217624, 0.0062173, 0.0044981}, - {-0.0005588, 0.7411645, -0.2038949, 0.0427736}, - {-0.0035681, 0.3190643, -0.7393844, 0.2494446}, - {-0.0058771, -0.1995954, 0.3806189, 0.0026424}, - {0.0079479, 0.3036116, 0.8480010, -0.2827206}, - {-0.0003433, -0.0416820, 0.1816011, -0.5316514}, - {-0.0000411, 0.0143907, -0.0429905, 0.1536505}, - {0.0000746, -0.0010719, 0.0036478, 0.8387763}, - {-0.0000352, 0.0003834, -0.0012729, 0.3459677}}, - std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 0}), - SlaterTypeAtomicShell( - 2, - std::vector{56.325199, 43.270728, 23.861190, 19.352127, - 12.040675, 9.494720, 7.952780, 4.413147, - 2.960090, 1.974195, 0.818182}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0007560, -0.0004604}, - {0.0037287, -0.0023689}, - {-0.0169674, 0.0210008}, - {0.1735366, -0.0976386}, - {0.5423797, -0.0842374}, - {0.1962367, -0.4615684}, - {0.1532098, 0.2037659}, - {0.0032512, 0.5904422}, - {-0.0005976, 0.4506657}, - {0.0000981, 0.0669669}, - {-0.0000118, 0.0004180}}, - std::vector{5, 5}, std::vector{5, 5})}), - SlaterTypeAtom( - 52, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Te - * - * Etot=-6611.784051172 Ekin=6611.784057214 - */ - SlaterTypeAtomicShell( - 0, - std::vector{85.845242, 64.575316, 53.318205, 38.055728, - 23.183837, 23.181322, 20.472540, 14.954391, - 11.061281, 4.106440, 2.453937, 2.078816, - 1.341043, 0.848330}, - std::vector{1, 3, 1, 4, 4, 3, 2, 4, 4, 2, 3, 2, 2, 2}, - std::vector>{ - {0.0151999, -0.0498725, 0.0216044, 0.0088323, -0.0029369}, - {-0.0182834, 0.0468219, -0.0208689, -0.0087541, 0.0027536}, - {-0.9843584, 0.4110387, -0.1813028, -0.0791650, 0.0259641}, - {0.0214103, -0.1153153, 0.0332073, 0.0051485, -0.0036209}, - {0.0028794, 0.0617102, -0.2361289, -0.2021387, 0.0654362}, - {0.0440502, 0.0052970, 0.2336746, 0.1344749, -0.0356080}, - {-0.0826967, -1.0339644, 0.4473546, 0.1497841, -0.0473504}, - {0.0000206, -0.0041994, -0.7750755, -0.6218167, 0.2314581}, - {0.0001031, 0.0010196, -0.2957747, -0.6458092, 0.2493878}, - {-0.0001653, -0.0002770, -0.0117599, 1.7987180, -0.5171862}, - {-0.0002593, -0.0006896, -0.0060266, 0.2953830, 1.0492647}, - {0.0003416, 0.0008877, 0.0091395, -0.4314743, -1.4033196}, - {0.0000063, 0.0000223, -0.0003707, 0.0156985, 1.2109880}, - {-0.0000035, -0.0000109, 0.0000523, -0.0013446, 0.0337903}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{64.520612, 57.342579, 38.066026, 26.860842, - 21.909185, 12.422323, 10.518869, 4.865646, - 3.990216, 2.979535, 1.573641, 1.082552, - 0.848330}, - std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 2, 2, 2}, - std::vector>{ - {0.0144891, 0.0230789, -0.0170852, 0.0053763}, - {0.0160548, 0.0249203, -0.0182751, 0.0057448}, - {0.0931224, 0.1205088, -0.0880124, 0.0276365}, - {-0.9171997, -0.5733180, 0.3037345, -0.0884720}, - {-0.2316537, -0.1379155, 0.0182506, 0.0010960}, - {-0.0008947, 0.7025233, -0.1358468, 0.0235501}, - {-0.0035780, 0.3468900, -0.7774381, 0.2815596}, - {-0.0056813, -0.2234750, 0.5680195, -0.0382135}, - {0.0078514, 0.3492052, 0.5397718, -0.1099874}, - {-0.0003409, -0.0398439, 0.2374484, -0.6280083}, - {-0.0001520, 0.0035158, -0.0016545, 0.2602240}, - {0.0001445, -0.0019367, 0.0031985, 0.7459288}, - {-0.0000597, 0.0006263, -0.0007358, 0.2649131}}, - std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 1}), - SlaterTypeAtomicShell( - 2, - std::vector{57.659379, 44.352216, 24.129056, 19.832277, - 12.290430, 9.774302, 8.292981, 4.494608, - 3.020391, 1.937052, 0.848330}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0007132, -0.0004389}, - {0.0034987, -0.0022355}, - {-0.0180595, 0.0228285}, - {0.1743763, -0.1021000}, - {0.5675455, -0.0839308}, - {0.1497072, -0.5117118}, - {0.1740867, 0.2449969}, - {0.0027133, 0.6583887}, - {-0.0004911, 0.4093601}, - {0.0000534, 0.0350382}, - {-0.0000092, 0.0001836}}, - std::vector{5, 5}, std::vector{5, 5})}), - SlaterTypeAtom( - 53, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for I - * - * Etot=-6917.980888325 Ekin=6917.980898267 - */ - SlaterTypeAtomicShell( - 0, - std::vector{90.775507, 67.802436, 55.080861, 39.986811, - 23.497728, 23.479689, 19.940176, 15.302284, - 11.327208, 4.191130, 2.668132, 2.302372, - 1.436633, 0.897975}, - std::vector{1, 3, 1, 4, 3, 4, 2, 4, 4, 2, 3, 2, 2, 2}, - std::vector>{ - {0.0210910, -0.0436467, 0.0193995, 0.0082873, -0.0028487}, - {-0.0235692, 0.0433924, -0.0198191, -0.0086432, 0.0028272}, - {-0.9790037, 0.3957606, -0.1762111, -0.0784868, 0.0267557}, - {0.0303279, -0.1135201, 0.0386087, 0.0108011, -0.0052902}, - {0.0794190, -0.0341450, 0.2259894, 0.1177502, -0.0327946}, - {0.0074855, 0.1489421, -0.2644256, -0.2074903, 0.0701377}, - {-0.1355617, -1.0627837, 0.4732098, 0.1630886, -0.0531779}, - {0.0014779, 0.0002187, -0.7815536, -0.6407296, 0.2479146}, - {-0.0005014, -0.0003227, -0.2920549, -0.6592307, 0.2646822}, - {0.0004004, 0.0007952, -0.0130934, 1.9855630, -0.4921759}, - {0.0005376, 0.0007992, -0.0072692, 0.5181791, 1.1406449}, - {-0.0007565, -0.0011659, 0.0115033, -0.7992448, -1.5440675}, - {-0.0000101, -0.0000038, -0.0002506, 0.0179623, 1.2088763}, - {0.0000046, 0.0000036, 0.0000380, -0.0015257, 0.0294759}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{65.960053, 58.378207, 38.587026, 27.259158, - 22.203480, 12.897653, 11.549105, 5.203779, - 4.277522, 3.458100, 1.408252, 0.963088, - 0.897975}, - std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 2, 2, 2}, - std::vector>{ - {0.0140379, 0.0235585, -0.0185441, 0.0065216}, - {0.0161272, 0.0264122, -0.0205994, 0.0072266}, - {0.0932236, 0.1255009, -0.0973088, 0.0341602}, - {-0.9261995, -0.5899244, 0.3299415, -0.1049812}, - {-0.2227614, -0.1360554, 0.0185145, 0.0039554}, - {0.0061060, 0.4668668, 0.2243914, -0.1161332}, - {-0.0098136, 0.5427630, -1.0172720, 0.4048012}, - {-0.0071616, -0.2971175, 0.9310447, -0.1112487}, - {0.0104386, 0.4925415, -0.2390633, 0.2763217}, - {-0.0008598, -0.0721425, 0.5531025, -0.9278147}, - {-0.0001304, 0.0021008, 0.0035396, 0.6651689}, - {0.0003745, -0.0041354, 0.0009474, 0.7272596}, - {-0.0002868, 0.0029821, -0.0003325, -0.1331586}}, - std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 2}), - SlaterTypeAtomicShell( - 2, - std::vector{58.400845, 45.117174, 24.132009, 20.588554, - 12.624386, 10.217388, 8.680013, 4.627159, - 3.093797, 1.795536, 0.897975}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0007323, -0.0004544}, - {0.0034936, -0.0022398}, - {-0.0294994, 0.0330601}, - {0.1804500, -0.1129370}, - {0.5807380, -0.0728984}, - {0.1086146, -0.5296807}, - {0.2060658, 0.2335904}, - {0.0026186, 0.7203740}, - {-0.0005043, 0.3707250}, - {0.0000452, 0.0165929}, - {-0.0000121, -0.0001881}}, - std::vector{5, 5}, std::vector{5, 5})}), -}; -static const std::vector k99l_anion{ - SlaterTypeAtom(1, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for H - * - * Etot=-0.487929734 Ekin=0.487929734 - */ - SlaterTypeAtomicShell( - 0, - std::vector{3.461036, 1.704290, 1.047762, - 0.626983, 0.392736, 0.304047}, - std::vector{2, 1, 1, 1, 1, 1}, - std::vector>{ - {0.0005803}, - {0.0754088}, - {0.2438040}, - {0.3476471}, - {0.3357298}, - {0.0741188}}, - std::vector{1}, std::vector{1})}), - SlaterTypeAtom(2, std::vector{}), - SlaterTypeAtom( - 3, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Li - * - * Etot=-7.428232059 Ekin=7.428232059 - */ - SlaterTypeAtomicShell( - 0, - std::vector{10.425629, 5.519814, 3.412780, 2.409164, - 1.431054, 0.712248, 0.325496, 0.246090, - 0.170515}, - std::vector{1, 1, 1, 1, 1, 2, 1, 2, 1}, - std::vector>{{0.0013502, 0.0001816}, - {-0.0530207, -0.0043493}, - {-0.1534049, -0.0298684}, - {-0.8060139, -0.0112505}, - {-0.0043575, -0.2120289}, - {0.0002544, 0.1374335}, - {-0.0001533, 0.7291380}, - {0.0001577, 0.1614524}, - {-0.0001454, 0.0987841}}, - std::vector{1, 1}, std::vector{1, 1})}), - SlaterTypeAtom(4, std::vector{}), - SlaterTypeAtom( - 5, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for B - * - * Etot=-24.519221361 Ekin=24.51922136 - */ - SlaterTypeAtomicShell( - 0, - std::vector{15.943800, 7.666923, 6.168477, 4.180044, - 2.377138, 2.095029, 0.942132, 0.623905, - 0.230077}, - std::vector{2, 1, 2, 1, 1, 2, 1, 1, 1}, - std::vector>{{0.0005772, -0.0001176}, - {0.2253930, 0.0135701}, - {0.1429940, 0.0352836}, - {0.6591629, -0.2012845}, - {-0.0000833, -0.4143896}, - {0.0010341, 0.0986559}, - {0.0003328, 0.8873742}, - {0.0001253, 0.3004764}, - {0.0000050, 0.0017500}}, - std::vector{1, 1}, std::vector{1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{12.230333, 5.660905, 2.245340, 1.755314, - 1.007474, 0.593488, 0.353591, 0.230077}, - std::vector{3, 2, 3, 2, 2, 2, 2, 2}, - std::vector>{{0.0000408}, - {0.0059618}, - {-0.0527056}, - {0.2926410}, - {0.3761995}, - {0.3436074}, - {0.1755626}, - {0.0120746}}, - std::vector{2}, std::vector{0})}), - SlaterTypeAtom( - 6, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for C - * - * Etot=-37.708843613 Ekin=37.708843614 - */ - SlaterTypeAtomicShell( - 0, - std::vector{18.920161, 9.204405, 7.499563, 5.079154, - 3.263494, 2.347924, 1.219231, 0.842734, - 0.392560}, - std::vector{2, 1, 2, 1, 1, 2, 1, 1, 1}, - std::vector>{{-0.0005423, -0.0001251}, - {-0.2314477, 0.0128461}, - {-0.1507135, 0.0309079}, - {-0.6430904, -0.1919809}, - {-0.0022351, -0.3898360}, - {-0.0014913, 0.0663604}, - {-0.0001203, 0.7370742}, - {-0.0003117, 0.4387447}, - {0.0000043, 0.0022083}}, - std::vector{1, 1}, std::vector{1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{14.841621, 6.932628, 2.773007, 2.199863, - 1.282317, 0.793656, 0.523330, 0.392560}, - std::vector{3, 2, 3, 2, 2, 2, 2, 2}, - std::vector>{{0.0000477}, - {0.0062055}, - {-0.0768275}, - {0.3788502}, - {0.3930492}, - {0.3014878}, - {0.1173838}, - {0.0051184}}, - std::vector{3}, std::vector{0})}), - SlaterTypeAtom( - 7, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for N - * - * Etot=-54.321958875 Ekin=54.321958875 - */ - SlaterTypeAtomicShell( - 0, - std::vector{21.938661, 10.856681, 8.909576, 6.067777, - 4.082589, 2.595892, 1.388357, 0.965463, - 0.432913}, - std::vector{2, 1, 2, 1, 1, 2, 1, 1, 1}, - std::vector>{{-0.0005078, -0.0001243}, - {-0.2080903, 0.0148869}, - {-0.1346853, 0.0297488}, - {-0.6711541, -0.1833422}, - {-0.0109793, -0.3856396}, - {-0.0014067, 0.1068689}, - {-0.0001516, 0.8429430}, - {-0.0002992, 0.2729199}, - {0.0000010, 0.0015565}}, - std::vector{1, 1}, std::vector{1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{17.323397, 8.244327, 3.261863, 2.599742, - 1.481225, 0.888860, 0.570116, 0.432913}, - std::vector{3, 2, 3, 2, 2, 2, 2, 2}, - std::vector>{{0.0000491}, - {0.0056587}, - {-0.1054546}, - {0.4612442}, - {0.3948250}, - {0.2779229}, - {0.0979146}, - {0.0022926}}, - std::vector{3}, std::vector{1})}), - SlaterTypeAtom( - 8, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for O - * - * Etot=-74.789745929 Ekin=74.789745907 - */ - SlaterTypeAtomicShell( - 0, - std::vector{25.016765, 12.463538, 10.294654, 7.040394, - 4.924651, 2.933290, 1.571277, 1.086933, - 0.509457}, - std::vector{2, 1, 2, 1, 1, 2, 1, 1, 1}, - std::vector>{{-0.0004660, -0.0001224}, - {-0.1969044, 0.0136299}, - {-0.1272168, 0.0260227}, - {-0.6798388, -0.1631544}, - {-0.0195203, -0.3892215}, - {-0.0016231, 0.1399950}, - {-0.0001018, 0.8737968}, - {-0.0003173, 0.1945784}, - {0.0000043, 0.0012193}}, - std::vector{1, 1}, std::vector{1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{18.936558, 9.868234, 4.069436, 3.277663, - 1.941449, 1.183916, 0.739250, 0.509457}, - std::vector{3, 2, 3, 2, 2, 2, 2, 2}, - std::vector>{{0.0000688}, - {0.0043545}, - {-0.0786626}, - {0.3879735}, - {0.3724017}, - {0.3025918}, - {0.1405451}, - {0.0085623}}, - std::vector{3}, std::vector{2})}), - SlaterTypeAtom( - 9, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for F - * - * Etot=-99.459453907 Ekin=99.459453916 - */ - SlaterTypeAtomicShell( - 0, - std::vector{27.859461, 14.198763, 11.780767, 8.031062, - 5.581766, 3.381103, 1.822975, 1.273691, - 0.601642}, - std::vector{2, 1, 2, 1, 1, 2, 1, 1, 1}, - std::vector>{{-0.0004533, -0.0001162}, - {-0.1771801, 0.0165729}, - {-0.1147043, 0.0264193}, - {-0.7054388, -0.1725638}, - {-0.0240787, -0.3974454}, - {-0.0016901, 0.1299886}, - {-0.0002417, 0.8655486}, - {-0.0003235, 0.2209765}, - {0.0000010, 0.0013423}}, - std::vector{1, 1}, std::vector{1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{21.725428, 11.133649, 4.578593, 3.691125, - 2.175263, 1.339077, 0.854546, 0.601642}, - std::vector{3, 2, 3, 2, 2, 2, 2, 2}, - std::vector>{{0.0000591}, - {0.0041123}, - {-0.0953385}, - {0.4339485}, - {0.3711336}, - {0.2848333}, - {0.1279481}, - {0.0077227}}, - std::vector{3}, std::vector{3})}), - SlaterTypeAtom(10, std::vector{}), - SlaterTypeAtom( - 11, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Na - * - * Etot=-161.85512594 Ekin=161.855125937 - */ - SlaterTypeAtomicShell( - 0, - std::vector{33.336556, 17.598737, 14.711404, 9.861039, - 6.404866, 4.829528, 2.472014, 1.193509, - 0.391524, 0.278296, 0.163409}, - std::vector{2, 1, 2, 1, 1, 2, 1, 1, 1, 2, 1}, - std::vector>{ - {-0.0004508, -0.0001007, 0.0000113}, - {-0.1704241, 0.0302092, -0.0027062}, - {-0.1142421, 0.0363231, -0.0033864}, - {-0.7205942, -0.2555745, 0.0233291}, - {-0.0151250, -0.5003298, 0.0538025}, - {-0.0015844, -0.0165269, -0.0090077}, - {-0.0010215, 1.3397395, -0.0732966}, - {0.0000259, 0.0035027, -0.3143869}, - {-0.0000053, -0.0002299, 0.7793485}, - {0.0000069, 0.0002262, 0.2695675}, - {-0.0000052, -0.0001631, 0.1628299}}, - std::vector{1, 1, 1}, std::vector{1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{30.043629, 13.641469, 5.586447, 4.513905, - 2.629663, 1.869157, 0.632847, 0.163409}, - std::vector{3, 2, 3, 2, 2, 2, 2, 2}, - std::vector>{{0.0000391}, - {0.0041805}, - {-0.1404590}, - {0.5696933}, - {0.4801164}, - {0.1530404}, - {0.0012768}, - {0.0000245}}, - std::vector{3}, std::vector{3})}), - SlaterTypeAtom(12, std::vector{}), - SlaterTypeAtom( - 13, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Al - * - * Etot=-241.878265202 Ekin=241.878265187 - */ - SlaterTypeAtomicShell( - 0, - std::vector{36.399566, 20.293399, 17.130849, 9.373457, - 8.282543, 5.554571, 3.854464, 2.087410, - 0.811882, 0.524197, 0.200917}, - std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1, 1}, - std::vector>{ - {-0.0005862, -0.0001532, 0.0000359}, - {-0.2745534, 0.0179503, 0.0004280}, - {-0.1936497, 0.0252617, -0.0016231}, - {0.3281195, 0.1929742, -0.0113958}, - {-0.8498816, -0.5672029, 0.1869008}, - {0.0026152, 0.3768408, 0.0277493}, - {-0.0014977, 0.7095238, 0.0122557}, - {0.0003879, 0.0306829, -0.9429818}, - {-0.0000525, -0.0008124, 1.1632146}, - {0.0000287, 0.0005450, 0.2733734}, - {-0.0000032, -0.0000422, 0.0024096}}, - std::vector{1, 1, 1}, std::vector{1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{35.478457, 15.221279, 9.147023, 7.667927, - 4.286887, 2.732141, 2.504351, 1.009121, - 0.590791, 0.334303, 0.200917}, - std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2, 2}, - std::vector>{ - {-0.0000463, 0.0000070}, - {-0.0044618, 0.0006386}, - {0.1384590, -0.0202861}, - {0.0994466, -0.0172449}, - {0.4739996, -0.0580203}, - {-0.2294286, 0.0051942}, - {0.5686738, -0.1354115}, - {0.0010362, 0.3306397}, - {-0.0000047, 0.4862200}, - {0.0000596, 0.3060346}, - {-0.0000031, 0.0249529}}, - std::vector{3, 2}, std::vector{3, 0})}), - SlaterTypeAtom( - 14, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Si - * - * Etot=-288.889660201 Ekin=288.889660102 - */ - SlaterTypeAtomicShell( - 0, - std::vector{39.830960, 22.047483, 18.652077, 10.310938, - 9.137493, 6.065377, 4.354530, 2.503308, - 1.029187, 0.720996, 0.351588}, - std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1, 1}, - std::vector>{ - {-0.0005203, -0.0001399, 0.0000377}, - {-0.2524369, 0.0201415, 0.0018499}, - {-0.1770929, 0.0259300, -0.0003553}, - {0.3352238, 0.1782044, 0.0002560}, - {-0.8924653, -0.5717747, 0.2240457}, - {0.0030277, 0.3405770, 0.0840205}, - {-0.0019611, 0.7307786, 0.0130346}, - {0.0006791, 0.0494446, -1.1052918}, - {-0.0000922, -0.0006235, 0.9374986}, - {0.0000595, 0.0008560, 0.5429274}, - {-0.0000069, -0.0000617, 0.0040359}}, - std::vector{1, 1, 1}, std::vector{1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{37.700775, 16.610892, 9.943042, 8.449657, - 4.852901, 3.316241, 3.064639, 1.259502, - 0.787892, 0.501857, 0.351588}, - std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2, 2}, - std::vector>{ - {-0.0000505, 0.0000094}, - {-0.0041598, 0.0007747}, - {0.1334780, -0.0258912}, - {0.0858841, -0.0204900}, - {0.4492469, -0.0733688}, - {-0.1889698, -0.0130529}, - {0.5666789, -0.1668297}, - {0.0015587, 0.3874979}, - {-0.0002711, 0.4861129}, - {0.0001005, 0.2499434}, - {-0.0000326, 0.0152949}}, - std::vector{3, 3}, std::vector{3, 0})}), - SlaterTypeAtom( - 15, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for P - * - * Etot=-340.698873531 Ekin=340.698873552 - */ - SlaterTypeAtomicShell( - 0, - std::vector{44.369160, 23.598828, 20.043622, 11.349839, - 10.158832, 6.412656, 4.806833, 2.815498, - 1.215465, 0.851087, 0.392984}, - std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1, 1}, - std::vector>{ - {-0.0004062, -0.0001141, 0.0000350}, - {-0.2376169, 0.0252154, 0.0040189}, - {-0.1626515, 0.0290864, 0.0014586}, - {0.3146943, 0.1588878, 0.0147221}, - {-0.9009474, -0.5703849, 0.2302141}, - {0.0018557, 0.3484053, 0.1347913}, - {-0.0018915, 0.7156330, -0.0668189}, - {0.0007658, 0.0557135, -1.1875647}, - {-0.0000962, 0.0000245, 1.0023276}, - {0.0000631, 0.0008353, 0.5477627}, - {-0.0000062, -0.0000317, 0.0043351}}, - std::vector{1, 1, 1}, std::vector{1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{40.124946, 17.826226, 10.634247, 9.184590, - 5.316114, 3.626602, 3.365483, 1.602892, - 0.997613, 0.605218, 0.392984}, - std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2, 2}, - std::vector>{{-0.0000494, 0.0000117}, - {-0.0040312, 0.0008909}, - {0.1317716, -0.0307934}, - {0.0712995, -0.0227698}, - {0.5023535, -0.0656931}, - {-0.1722291, 0.0316790}, - {0.5077528, -0.2621823}, - {0.0018818, 0.3662968}, - {0.0002122, 0.4974518}, - {0.0002116, 0.2886559}, - {-0.0000014, 0.0210666}}, - std::vector{3, 3}, std::vector{3, 1})}), - SlaterTypeAtom( - 16, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for S - * - * Etot=-397.538430165 Ekin=397.538430032 - */ - SlaterTypeAtomicShell( - 0, - std::vector{46.571054, 25.187097, 21.415230, 12.310795, - 11.127747, 6.428186, 5.028365, 2.996013, - 1.443579, 1.005833, 0.464283}, - std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1, 1}, - std::vector>{ - {-0.0004058, -0.0001090, 0.0000369}, - {-0.2315967, 0.0315749, 0.0016898}, - {-0.1581716, 0.0338849, -0.0006143}, - {0.2896646, 0.1543413, 0.0087481}, - {-0.8878870, -0.5744032, 0.2140579}, - {-0.0000242, 0.5464703, 0.1463124}, - {-0.0007542, 0.5390136, -0.2664403}, - {0.0003471, 0.0269750, -1.0871038}, - {-0.0000039, 0.0023661, 0.9431339}, - {0.0000188, 0.0002613, 0.6835730}, - {-0.0000007, 0.0000458, 0.0052762}}, - std::vector{1, 1, 1}, std::vector{1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{42.238912, 19.367238, 11.466335, 9.996813, - 5.755231, 3.903857, 3.629279, 1.858377, - 1.154252, 0.704989, 0.464283}, - std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2, 2}, - std::vector>{{-0.0000545, 0.0000145}, - {-0.0036483, 0.0009063}, - {0.1263526, -0.0334683}, - {0.0638382, -0.0242805}, - {0.5608588, -0.0623559}, - {-0.1521249, 0.0883727}, - {0.4386121, -0.3493597}, - {0.0020050, 0.3929020}, - {0.0006668, 0.4980531}, - {0.0003443, 0.2767924}, - {0.0000226, 0.0193340}}, - std::vector{3, 3}, std::vector{3, 2})}), - SlaterTypeAtom( - 17, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Cl - * - * Etot=-459.576925241 Ekin=459.576925415 - */ - SlaterTypeAtomicShell( - 0, - std::vector{50.991930, 26.778785, 22.840430, 13.082044, - 11.776618, 6.686253, 5.259265, 3.223617, - 1.606335, 1.129735, 0.548276}, - std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1, 1}, - std::vector>{ - {-0.0003374, -0.0000959, 0.0000349}, - {-0.2263593, 0.0297587, -0.0041815}, - {-0.1528670, 0.0312668, -0.0055535}, - {0.3063227, 0.1553444, -0.0132051}, - {-0.9125854, -0.5781005, 0.2216085}, - {0.0008836, 0.7009737, 0.1088838}, - {-0.0015484, 0.3956730, -0.3961622}, - {0.0009407, 0.0183368, -0.9564042}, - {-0.0001036, 0.0033983, 0.9640923}, - {0.0000673, 0.0002212, 0.6906989}, - {-0.0000051, 0.0000582, 0.0051699}}, - std::vector{1, 1, 1}, std::vector{1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{44.014044, 20.735588, 12.212935, 10.853501, - 6.290925, 4.135144, 3.807468, 2.067738, - 1.288075, 0.805822, 0.548276}, - std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2, 2}, - std::vector>{{-0.0000596, 0.0000173}, - {-0.0034904, 0.0009464}, - {0.1197393, -0.0345178}, - {0.0486058, -0.0219891}, - {0.5956616, -0.0665949}, - {-0.1792224, 0.1632088}, - {0.4467387, -0.4360400}, - {0.0008766, 0.4274225}, - {0.0001823, 0.4897304}, - {-0.0000258, 0.2561310}, - {0.0000061, 0.0169566}}, - std::vector{3, 3}, std::vector{3, 3})}), - SlaterTypeAtom(18, std::vector{}), - SlaterTypeAtom( - 19, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for K - * - * Etot=-599.161916516 Ekin=599.161916638 - */ - SlaterTypeAtomicShell( - 0, - std::vector{49.991524, 27.435790, 20.244148, 13.647317, - 7.416191, 5.499569, 5.499062, 2.240122, - 1.788620, 0.934075, 0.304652, 0.236660, - 0.143670}, - std::vector{1, 3, 1, 3, 2, 2, 1, 2, 1, 1, 2, 1, 1}, - std::vector>{ - {-0.0018856, 0.0015077, 0.0004624, 0.0000382}, - {0.0151693, -0.0090133, -0.0029780, -0.0002501}, - {0.8145563, -0.1592138, -0.0511508, -0.0068196}, - {-0.0871817, 0.0959068, 0.0398755, 0.0067256}, - {-0.2673035, 1.2653769, 0.2452620, 0.0223608}, - {-0.0999176, 0.3342032, 0.7481786, 0.1311444}, - {0.5632550, -0.7131464, -0.0941254, 0.0014498}, - {-0.0062089, 0.0144756, -0.6296306, -0.0234439}, - {0.0103345, -0.0195052, -0.8065928, -0.0836240}, - {-0.0004410, 0.0004432, -0.0137600, -0.4636688}, - {-0.0001566, 0.0000610, -0.0032022, -0.4012869}, - {0.0002021, -0.0000898, 0.0042643, 1.4037720}, - {0.0000036, 0.0000035, 0.0000134, 0.1847155}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{46.062507, 24.192699, 13.842159, 9.350886, - 7.517371, 5.428016, 2.596674, 2.165503, - 1.542162, 0.604923, 0.143670}, - std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, - std::vector>{{0.0000984, 0.0000377}, - {0.0030373, 0.0010852}, - {-0.0674562, -0.0119085}, - {0.0899587, 0.0672649}, - {-0.7690332, -0.2083988}, - {-0.2810664, -0.3423672}, - {0.0036192, -0.1433941}, - {-0.0070662, 0.8844800}, - {0.0007138, 0.4245646}, - {-0.0000165, 0.0043768}, - {0.0000032, 0.0001038}}, - std::vector{3, 3}, std::vector{3, 3})}), - SlaterTypeAtom(20, std::vector{}), - SlaterTypeAtom( - 21, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Sc - * - * Etot=-759.688773345 Ekin=759.688773319 - */ - SlaterTypeAtomicShell( - 0, - std::vector{55.382936, 30.410195, 22.329140, 15.370662, - 8.591628, 6.585295, 6.585295, 2.786635, - 1.829409, 1.328337, 0.364821, 0.286519, - 0.179063}, - std::vector{1, 3, 1, 3, 2, 2, 1, 2, 1, 1, 2, 1, 1}, - std::vector>{ - {-0.0016163, 0.0014702, 0.0004637, 0.0000642}, - {0.0130154, -0.0088182, -0.0030016, -0.0004231}, - {0.8154310, -0.1506719, -0.0519367, -0.0081523}, - {-0.0802930, 0.0736275, 0.0363948, 0.0064495}, - {-0.2398332, 1.2038901, 0.1831352, 0.0157322}, - {-0.0730315, 0.4034547, 0.7943552, 0.1524469}, - {0.5159588, -0.7256294, -0.1890894, -0.0185463}, - {0.0018106, 0.0069953, -0.9101058, -0.1106486}, - {-0.0027779, -0.0061847, -0.4672033, 0.1229455}, - {0.0007526, 0.0016055, 0.0151767, -0.5711140}, - {0.0000753, 0.0001211, 0.0008749, -0.4203956}, - {-0.0000973, -0.0001598, -0.0012958, 1.4141094}, - {-0.0000028, -0.0000027, 0.0000341, 0.1663090}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{54.243471, 26.893549, 14.561742, 10.907417, - 8.549329, 6.370362, 2.639554, 2.283652, - 1.549144, 0.663979, 0.179063}, - std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, - std::vector>{{0.0000671, 0.0000265}, - {0.0026514, 0.0010130}, - {-0.1105802, -0.0133089}, - {-0.0094599, 0.0626505}, - {-0.5935204, -0.2116607}, - {-0.3183394, -0.3701283}, - {0.0048396, -0.3440426}, - {-0.0081039, 1.4111325}, - {0.0001409, 0.0930428}, - {-0.0000088, 0.0030858}, - {0.0000012, 0.0000485}}, - std::vector{3, 3}, std::vector{3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{17.759059, 13.669684, 6.574908, 4.202261, - 2.616004, 1.568423, 0.934889, 0.546028, - 0.179063}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0012426}, - {0.0052912}, - {0.0309188}, - {0.1737675}, - {0.3041901}, - {0.3713852}, - {0.2712025}, - {0.0803053}, - {0.0005065}}, - std::vector{2}, std::vector{0})}), - SlaterTypeAtom( - 22, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Ti - * - * Etot=-848.372549024 Ekin=848.372548985 - */ - SlaterTypeAtomicShell( - 0, - std::vector{53.362122, 31.101929, 23.254666, 15.554931, - 9.215081, 8.297459, 7.042452, 2.986466, - 1.953684, 1.394125, 0.366573, 0.286915, - 0.178451}, - std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, - std::vector>{ - {0.0025362, 0.0028037, 0.0010579, 0.0001615}, - {-0.0154181, -0.0128454, -0.0050051, -0.0007656}, - {-0.8403807, -0.1622881, -0.0591901, -0.0090218}, - {0.0711103, 0.0594676, 0.0329751, 0.0054373}, - {0.1304860, 1.0769229, 0.1275466, 0.0078444}, - {-0.3228601, -0.5313497, -0.1253033, -0.0117579}, - {-0.0010891, 0.3323238, 0.8085384, 0.1470180}, - {0.0014200, 0.0113035, -0.8876738, -0.1168654}, - {-0.0020869, -0.0121618, -0.5006406, 0.0983001}, - {0.0005397, 0.0031173, 0.0137533, -0.5034610}, - {0.0000524, 0.0003056, 0.0007829, -0.4297602}, - {-0.0000675, -0.0003865, -0.0011254, 1.4078860}, - {-0.0000017, -0.0000133, 0.0000226, 0.1611872}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{49.052804, 29.000740, 15.647648, 11.743528, - 9.150376, 6.821285, 2.718281, 2.335949, - 1.201431, 0.296940, 0.178451}, - std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, - std::vector>{ - {-0.0001807, 0.0000824}, - {-0.0028710, 0.0012308}, - {0.0963446, -0.0108845}, - {0.0012375, 0.0613050}, - {0.6014700, -0.2136355}, - {0.3306640, -0.3799511}, - {-0.0063358, -0.5104482}, - {0.0099108, 1.6427784}, - {-0.0000473, 0.0210885}, - {0.0000049, 0.0005568}, - {-0.0000030, -0.0001902}}, - std::vector{3, 3}, std::vector{3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{19.219515, 14.720700, 6.901584, 4.483890, - 2.849417, 1.773766, 1.098544, 0.670500, - 0.178451}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0012719}, - {0.0057172}, - {0.0403062}, - {0.1974766}, - {0.3183531}, - {0.3551067}, - {0.2379290}, - {0.0567391}, - {0.0001999}}, - std::vector{3}, std::vector{0})}), - SlaterTypeAtom( - 23, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for V - * - * Etot=-942.863131519 Ekin=942.863131342 - */ - SlaterTypeAtomicShell( - 0, - std::vector{55.842918, 32.594460, 24.300504, 16.433286, - 9.772722, 8.674616, 7.481430, 3.187533, - 2.042488, 1.470520, 0.374680, 0.292746, - 0.180793}, - std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, - std::vector>{ - {0.0023893, 0.0026404, 0.0010204, 0.0001552}, - {-0.0144058, -0.0120557, -0.0048235, -0.0007364}, - {-0.8395719, -0.1564619, -0.0578244, -0.0085395}, - {0.0688478, 0.0529190, 0.0300052, 0.0046097}, - {0.1375056, 1.0916335, 0.1314529, 0.0090042}, - {-0.3305081, -0.5671825, -0.1386110, -0.0148109}, - {0.0011118, 0.3541262, 0.8291183, 0.1422670}, - {0.0009023, 0.0106635, -0.8803316, -0.1244574}, - {-0.0013134, -0.0108602, -0.5224418, 0.1052151}, - {0.0003736, 0.0030206, 0.0235315, -0.4770818}, - {0.0000385, 0.0002920, 0.0012842, -0.4257615}, - {-0.0000483, -0.0003638, -0.0017369, 1.3910464}, - {-0.0000018, -0.0000145, -0.0000050, 0.1621316}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{49.923386, 30.468610, 16.001986, 12.393599, - 9.431869, 7.200978, 2.914974, 2.500856, - 1.337711, 0.383619, 0.180793}, - std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, - std::vector>{{0.0002218, 0.0001000}, - {0.0029367, 0.0012659}, - {-0.1335673, -0.0139067}, - {-0.0589027, 0.0574579}, - {-0.5295888, -0.2338441}, - {-0.3113287, -0.3639014}, - {0.0067561, -0.5230709}, - {-0.0106945, 1.6573337}, - {0.0000588, 0.0243782}, - {-0.0000059, 0.0005206}, - {0.0000026, -0.0000803}}, - std::vector{3, 3}, std::vector{3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{20.565465, 15.711032, 7.172226, 4.685764, - 2.977741, 1.864561, 1.168592, 0.727885, - 0.180793}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0012751}, - {0.0059302}, - {0.0517129}, - {0.2233057}, - {0.3384978}, - {0.3429347}, - {0.2015450}, - {0.0379091}, - {0.0001053}}, - std::vector{4}, std::vector{0})}), - SlaterTypeAtom( - 24, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Cr - * - * Etot=-1043.337096348 Ekin=1043.33709679 - */ - SlaterTypeAtomicShell( - 0, - std::vector{58.382226, 34.087668, 25.333158, 17.224734, - 10.248845, 9.051773, 7.805308, 3.374424, - 2.250278, 1.494155, 0.380715, 0.296594, - 0.182410}, - std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, - std::vector>{ - {0.0022693, 0.0025148, 0.0010605, 0.0001578}, - {-0.0136270, -0.0114460, -0.0050188, -0.0007501}, - {-0.8411367, -0.1534166, -0.0566354, -0.0080491}, - {0.0674976, 0.0512647, 0.0245196, 0.0035125}, - {0.1387798, 1.1326040, 0.1725794, 0.0151069}, - {-0.3300561, -0.5901103, -0.1329834, -0.0133734}, - {0.0019854, 0.3346561, 0.8441142, 0.1389464}, - {0.0008220, 0.0096691, -0.7922747, -0.1084656}, - {-0.0011009, -0.0086485, -0.6332073, 0.0288549}, - {0.0002161, 0.0016700, 0.0074514, -0.4012830}, - {0.0000282, 0.0002018, 0.0008438, -0.4289528}, - {-0.0000351, -0.0002495, -0.0011308, 1.3865670}, - {-0.0000013, -0.0000101, -0.0000042, 0.1603936}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{51.154838, 32.222325, 16.599417, 13.016410, - 9.775073, 7.649953, 3.078973, 2.639500, - 1.400075, 0.473342, 0.182410}, - std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, - std::vector>{{0.0002672, 0.0001133}, - {0.0029329, 0.0012387}, - {-0.1590536, -0.0172807}, - {-0.1021738, 0.0510268}, - {-0.4606878, -0.2360597}, - {-0.3136037, -0.3576656}, - {0.0081783, -0.5557029}, - {-0.0127672, 1.6917057}, - {0.0000571, 0.0219550}, - {-0.0000045, 0.0004462}, - {0.0000014, -0.0000064}}, - std::vector{3, 3}, std::vector{3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{21.492999, 16.491301, 7.450483, 4.896508, - 3.106206, 1.942927, 1.224260, 0.767462, - 0.182410}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0013654}, - {0.0061977}, - {0.0623358}, - {0.2438060}, - {0.3547136}, - {0.3327021}, - {0.1708187}, - {0.0233789}, - {0.0000570}}, - std::vector{5}, std::vector{0})}), - SlaterTypeAtom( - 25, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Mn - * - * Etot=-1149.72910981 Ekin=1149.729109808 - */ - SlaterTypeAtomicShell( - 0, - std::vector{60.922088, 35.578992, 26.382693, 18.099137, - 10.799060, 9.428930, 8.235703, 3.569622, - 2.363017, 1.603296, 0.397321, 0.309012, - 0.189340}, - std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, - std::vector>{ - {0.0021852, 0.0023823, 0.0010296, 0.0001587}, - {-0.0129756, -0.0108415, -0.0048743, -0.0007548}, - {-0.8404647, -0.1482076, -0.0551836, -0.0078539}, - {0.0655907, 0.0462515, 0.0220359, 0.0029393}, - {0.1442246, 1.1452386, 0.1777468, 0.0166110}, - {-0.3362495, -0.6213723, -0.1466705, -0.0164642}, - {0.0042306, 0.3538115, 0.8580661, 0.1384264}, - {0.0004766, 0.0097765, -0.7990482, -0.1171210}, - {-0.0006336, -0.0087452, -0.6291384, 0.0495656}, - {0.0001352, 0.0018265, 0.0079291, -0.4042321}, - {0.0000160, 0.0001945, 0.0008665, -0.4305054}, - {-0.0000198, -0.0002392, -0.0011630, 1.3831057}, - {-0.0000007, -0.0000098, -0.0000015, 0.1599965}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{52.244623, 33.796475, 17.288171, 13.672378, - 10.035013, 7.962215, 3.288979, 2.819590, - 1.562578, 0.565981, 0.189340}, - std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, - std::vector>{{0.0003161, 0.0001374}, - {0.0029734, 0.0012831}, - {-0.1732351, -0.0194840}, - {-0.1255228, 0.0465182}, - {-0.4631670, -0.2716405}, - {-0.2747729, -0.3262070}, - {0.0079666, -0.5458110}, - {-0.0126882, 1.6827274}, - {0.0000586, 0.0282639}, - {-0.0000075, 0.0005931}, - {0.0000018, 0.0000008}}, - std::vector{3, 3}, std::vector{3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{22.548097, 17.335339, 7.728048, 5.103472, - 3.241497, 2.019729, 1.263922, 0.791292, - 0.189340}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0013878}, - {0.0062469}, - {0.0734631}, - {0.2574239}, - {0.3561627}, - {0.3187309}, - {0.1633221}, - {0.0243887}, - {0.0000603}}, - std::vector{5}, std::vector{1})}), - SlaterTypeAtom( - 26, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Fe - * - * Etot=-1262.367073348 Ekin=1262.367073364 - */ - SlaterTypeAtomicShell( - 0, - std::vector{63.375942, 37.071868, 27.408666, 18.882781, - 11.270772, 9.806087, 8.556712, 3.753679, - 2.551715, 1.669625, 0.409589, 0.317716, - 0.194221}, - std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, - std::vector>{ - {0.0020808, 0.0022667, 0.0010649, 0.0001649}, - {-0.0122937, -0.0102322, -0.0050139, -0.0007803}, - {-0.8425080, -0.1455793, -0.0539250, -0.0075731}, - {0.0643160, 0.0459403, 0.0174006, 0.0020915}, - {0.1442801, 1.1801846, 0.2163860, 0.0224245}, - {-0.3340886, -0.6409644, -0.1430997, -0.0157770}, - {0.0048405, 0.3361873, 0.8668394, 0.1375414}, - {0.0003360, 0.0087937, -0.7345330, -0.1071365}, - {-0.0004300, -0.0072711, -0.7176191, 0.0166856}, - {0.0000744, 0.0012345, -0.0011431, -0.3757249}, - {0.0000094, 0.0001299, 0.0005083, -0.4361850}, - {-0.0000116, -0.0001597, -0.0006988, 1.3853983}, - {-0.0000004, -0.0000062, 0.0000081, 0.1576999}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{54.334408, 35.288558, 17.824366, 14.193502, - 10.165385, 8.274472, 3.490356, 2.994543, - 1.738636, 0.651020, 0.194221}, - std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, - std::vector>{{0.0003272, 0.0001317}, - {0.0029407, 0.0012041}, - {-0.2008667, -0.0243557}, - {-0.1663875, 0.0393168}, - {-0.4400364, -0.3173177}, - {-0.2318938, -0.2751673}, - {0.0082595, -0.5339280}, - {-0.0132899, 1.6666809}, - {0.0000526, 0.0365913}, - {-0.0000084, 0.0007781}, - {0.0000015, 0.0000004}}, - std::vector{3, 3}, std::vector{3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{23.619037, 18.190090, 8.022500, 5.298464, - 3.366204, 2.098778, 1.315008, 0.824717, - 0.194221}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0013969}, - {0.0062623}, - {0.0846688}, - {0.2711343}, - {0.3568111}, - {0.3052414}, - {0.1540352}, - {0.0232419}, - {0.0000582}}, - std::vector{5}, std::vector{2})}), - SlaterTypeAtom( - 27, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Co - * - * Etot=-1381.351808853 Ekin=1381.351808754 - */ - SlaterTypeAtomicShell( - 0, - std::vector{65.933940, 38.602449, 28.457199, 19.680631, - 11.730375, 10.183244, 8.847546, 3.908452, - 2.781132, 1.720412, 0.424477, 0.328149, - 0.198540}, - std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, - std::vector>{ - {0.0020523, 0.0021337, 0.0010735, 0.0001676}, - {-0.0118902, -0.0095766, -0.0050393, -0.0007909}, - {-0.8430505, -0.1427437, -0.0522809, -0.0072314}, - {0.0639260, 0.0467414, 0.0135842, 0.0013471}, - {0.1458467, 1.2176181, 0.2578680, 0.0285847}, - {-0.3349229, -0.6597339, -0.1297285, -0.0136158}, - {0.0050553, 0.3143338, 0.8847775, 0.1376758}, - {0.0003082, 0.0078485, -0.6387890, -0.0919661}, - {-0.0003863, -0.0061489, -0.8508921, -0.0249661}, - {0.0000404, 0.0007070, -0.0142082, -0.3472814}, - {0.0000031, 0.0000646, -0.0004534, -0.4315754}, - {-0.0000044, -0.0000812, 0.0005051, 1.3746625}, - {0.0000001, -0.0000019, 0.0000421, 0.1611951}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{55.920505, 37.164751, 18.833573, 15.033140, - 10.752655, 8.611029, 3.713220, 3.180785, - 1.908317, 0.759136, 0.198540}, - std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, - std::vector>{{0.0003695, 0.0001621}, - {0.0028970, 0.0012756}, - {-0.1807020, -0.0209455}, - {-0.1445929, 0.0393582}, - {-0.4880568, -0.3234830}, - {-0.2231426, -0.2817259}, - {0.0082193, -0.5216942}, - {-0.0134304, 1.6521114}, - {0.0000714, 0.0466046}, - {-0.0000136, 0.0009828}, - {0.0000018, 0.0000134}}, - std::vector{3, 3}, std::vector{3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{24.534659, 18.971063, 8.326788, 5.499398, - 3.497383, 2.178992, 1.360938, 0.850361, - 0.198540}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0014348}, - {0.0062919}, - {0.0951075}, - {0.2817124}, - {0.3561907}, - {0.2958872}, - {0.1462523}, - {0.0209828}, - {0.0000471}}, - std::vector{5}, std::vector{3})}), - SlaterTypeAtom( - 28, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Ni - * - * Etot=-1506.821131919 Ekin=1506.821131914 - */ - SlaterTypeAtomicShell( - 0, - std::vector{69.286380, 40.172265, 29.477735, 20.544867, - 12.255834, 10.580401, 9.238444, 4.090071, - 2.913300, 1.790912, 0.438919, 0.338644, - 0.202453}, - std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, - std::vector>{ - {0.0017981, 0.0019329, -0.0010108, 0.0001617}, - {-0.0109793, -0.0090443, 0.0049382, -0.0007940}, - {-0.8437800, -0.1386381, 0.0506818, -0.0069246}, - {0.0624210, 0.0439034, -0.0112288, 0.0007890}, - {0.1479364, 1.2322485, -0.2704584, 0.0306498}, - {-0.3361237, -0.6822763, 0.1359915, -0.0151180}, - {0.0060950, 0.3213458, -0.8927781, 0.1347255}, - {0.0001003, 0.0073415, 0.6203752, -0.0933801}, - {-0.0001061, -0.0053866, 0.8766474, -0.0252236}, - {0.0000101, 0.0006197, 0.0154787, -0.3352612}, - {-0.0000002, 0.0000573, 0.0005438, -0.4209068}, - {-0.0000001, -0.0000712, -0.0006173, 1.3553314}, - {0.0000002, -0.0000019, -0.0000437, 0.1672362}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{57.424455, 38.946411, 19.986887, 15.976360, - 11.468575, 8.982149, 4.070111, 3.484407, - 2.298962, 0.965531, 0.202453}, - std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, - std::vector>{{0.0004196, 0.0002154}, - {0.0029000, 0.0014428}, - {-0.1509101, -0.0185258}, - {-0.1091593, 0.0361878}, - {-0.5430088, -0.3001871}, - {-0.2295189, -0.3188535}, - {0.0078118, -0.4237643}, - {-0.0133892, 1.5100711}, - {0.0001131, 0.1104014}, - {-0.0000263, 0.0019398}, - {0.0000020, 0.0000268}}, - std::vector{3, 3}, std::vector{3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{25.388665, 19.711520, 8.635589, 5.694278, - 3.624230, 2.264710, 1.420470, 0.891079, - 0.202453}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0014816}, - {0.0063271}, - {0.1052036}, - {0.2915272}, - {0.3538071}, - {0.2847968}, - {0.1405086}, - {0.0209595}, - {0.0000489}}, - std::vector{5}, std::vector{4})}), - SlaterTypeAtom( - 29, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Cu - * - * Etot=-1638.964144099 Ekin=1638.964144144 - */ - SlaterTypeAtomicShell( - 0, - std::vector{72.014363, 41.772406, 30.543805, 21.425299, - 12.757196, 10.917885, 9.613085, 4.283572, - 3.026154, 1.863101, 0.444541, 0.342667, - 0.205342}, - std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, - std::vector>{ - {0.0017678, 0.0017646, -0.0009889, 0.0001556}, - {-0.0105872, -0.0082616, 0.0048386, -0.0007636}, - {-0.8421099, -0.1342454, 0.0488660, -0.0065326}, - {0.0621223, 0.0435913, -0.0087026, 0.0004143}, - {0.1545816, 1.2541381, -0.2906574, 0.0329187}, - {-0.3452067, -0.7100510, 0.1455132, -0.0165002}, - {0.0079966, 0.3240586, -0.8925512, 0.1312451}, - {-0.0001755, 0.0063245, 0.6042882, -0.0922375}, - {0.0002562, -0.0038509, 0.9000576, -0.0264074}, - {-0.0000273, 0.0004790, 0.0134554, -0.3223327}, - {-0.0000040, 0.0000366, 0.0002633, -0.4289288}, - {0.0000048, -0.0000453, -0.0002741, 1.3605195}, - {0.0000002, -0.0000013, -0.0000319, 0.1630179}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{60.062765, 40.706627, 20.710188, 16.615205, - 11.849238, 9.337764, 4.216232, 3.608526, - 2.348113, 0.992864, 0.205342}, - std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, - std::vector>{{0.0004068, 0.0001927}, - {0.0027730, 0.0013124}, - {-0.1571512, -0.0175659}, - {-0.1214073, 0.0362728}, - {-0.5375809, -0.3247554}, - {-0.2166107, -0.2970315}, - {0.0083744, -0.4556855}, - {-0.0141787, 1.5545330}, - {0.0000999, 0.0956067}, - {-0.0000250, 0.0017393}, - {0.0000019, 0.0000250}}, - std::vector{3, 3}, std::vector{3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{26.128341, 20.393292, 8.948380, 5.893469, - 3.754950, 2.346669, 1.470002, 0.920877, - 0.205342}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0015513}, - {0.0063905}, - {0.1145629}, - {0.2994371}, - {0.3521206}, - {0.2778605}, - {0.1337351}, - {0.0185435}, - {0.0000418}}, - std::vector{5}, std::vector{5})}), - SlaterTypeAtom(30, std::vector{}), - SlaterTypeAtom( - 31, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Ga - * - * Etot=-1923.260378638 Ekin=1923.2603788 - */ - SlaterTypeAtomicShell( - 0, - std::vector{77.246394, 44.687244, 32.588265, 22.965766, - 14.682166, 14.657637, 11.466970, 6.395287, - 3.763203, 2.189549, 0.751315, 0.649165, - 0.189877}, - std::vector{1, 3, 1, 3, 2, 1, 2, 1, 1, 1, 2, 1, 1}, - std::vector>{ - {0.0016949, 0.0017580, 0.0008658, 0.0001456}, - {-0.0101154, -0.0083853, -0.0042377, -0.0007059}, - {-0.8461626, -0.1174274, -0.0504926, -0.0126634}, - {0.0573561, 0.0178202, 0.0160458, 0.0081243}, - {0.0575343, 0.8250599, 0.0076372, -0.0334700}, - {-0.2422388, -0.5835042, -0.3177262, -0.0521672}, - {-0.0061075, 0.5551403, 0.7089844, 0.2273514}, - {0.0011999, 0.0466384, 1.4378066, 0.2509371}, - {-0.0001216, 0.0010812, -2.2780802, -0.1946874}, - {0.0000328, 0.0005665, -0.0186189, -0.9308754}, - {0.0000074, 0.0001285, -0.0005361, -0.6545178}, - {-0.0000112, -0.0001966, 0.0007160, 2.0211906}, - {-0.0000003, -0.0000054, 0.0000122, 0.0031324}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{48.751647, 38.849002, 22.797614, 17.677399, - 11.175979, 4.872316, 4.147271, 2.887329, - 1.002528, 0.579895, 0.325798, 0.189877}, - std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2, 2}, - std::vector>{ - {0.0046534, 0.0014404, -0.0001581}, - {0.0119772, 0.0038674, -0.0004214}, - {-0.2345141, -0.0503483, 0.0055066}, - {-0.2684543, -0.0208644, 0.0011513}, - {-0.5526942, -0.5392629, 0.0743668}, - {-0.0088323, 0.8743654, -0.0955657}, - {0.0032718, 0.2438786, 0.0156012}, - {-0.0021492, 0.1213724, -0.1667349}, - {0.0001111, 0.0019407, 0.3475419}, - {-0.0000787, -0.0007387, 0.4664435}, - {0.0000403, 0.0003525, 0.3096848}, - {-0.0000127, -0.0001016, 0.0278590}}, - std::vector{3, 3, 2}, std::vector{3, 3, 0}), - SlaterTypeAtomicShell( - 2, - std::vector{27.726545, 21.855074, 9.651325, 6.348006, - 4.046633, 2.625580, 1.710788, 0.770866, - 0.189877}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0017553}, - {0.0067472}, - {0.1380717}, - {0.3353792}, - {0.3846761}, - {0.2433383}, - {0.0417798}, - {0.0006191}, - {0.0000328}}, - std::vector{5}, std::vector{5})}), - SlaterTypeAtom( - 32, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Ge - * - * Etot=-2075.394739699 Ekin=2075.394740002 - */ - SlaterTypeAtomicShell( - 0, - std::vector{79.613972, 45.818924, 33.572086, 23.611760, - 15.443246, 15.440255, 11.983485, 6.428350, - 4.034480, 2.518672, 0.914403, 0.791321, - 0.344495}, - std::vector{1, 3, 1, 3, 2, 1, 2, 1, 1, 1, 2, 1, 1}, - std::vector>{ - {0.0017574, 0.0018709, -0.0009778, 0.0001840}, - {-0.0105069, -0.0090271, 0.0047956, -0.0008848}, - {-0.8526563, -0.1123216, 0.0514635, -0.0148718}, - {0.0528824, 0.0066706, -0.0130737, 0.0095067}, - {0.0466150, 0.7862753, 0.0072033, -0.0457659}, - {-0.2241071, -0.5875993, 0.3139092, -0.0496572}, - {-0.0035038, 0.6038437, -0.7168634, 0.2625505}, - {0.0005826, 0.0469915, -1.6809075, 0.2651306}, - {-0.0000460, -0.0013647, 2.5018795, -0.0462622}, - {0.0000172, 0.0012179, 0.0283244, -1.2042039}, - {0.0000040, 0.0002602, 0.0003050, -0.5018708}, - {-0.0000062, -0.0004013, -0.0001036, 1.9558819}, - {-0.0000003, -0.0000166, -0.0000186, 0.0042540}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{51.327548, 40.786772, 23.838958, 18.479328, - 11.670561, 5.013203, 4.410244, 3.203385, - 1.275961, 0.899637, 0.555655, 0.344495}, - std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2, 2}, - std::vector>{ - {0.0044823, 0.0013748, -0.0002089}, - {0.0116359, 0.0037326, -0.0005687}, - {-0.2242463, -0.0475567, 0.0068204}, - {-0.2609266, -0.0196224, 0.0008369}, - {-0.5680372, -0.5480380, 0.1028912}, - {-0.0098169, 0.8828678, -0.0988367}, - {0.0058178, 0.1962189, 0.0630848}, - {-0.0043946, 0.1531944, -0.3141338}, - {0.0004199, 0.0023050, 0.2719311}, - {-0.0003352, -0.0007029, 0.4497300}, - {0.0001247, 0.0000929, 0.3904679}, - {-0.0000306, -0.0000304, 0.0339316}}, - std::vector{3, 3, 3}, std::vector{3, 3, 0}), - SlaterTypeAtomicShell( - 2, - std::vector{29.320580, 22.954779, 10.041271, 6.615628, - 4.263649, 2.969233, 2.331130, 1.493057, - 0.344495}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0016417}, - {0.0066888}, - {0.1468737}, - {0.3437621}, - {0.3884478}, - {0.1768956}, - {0.0651775}, - {0.0081431}, - {0.0000998}}, - std::vector{5}, std::vector{5})}), - SlaterTypeAtom( - 33, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for As - * - * Etot=-2234.222936911 Ekin=2234.222945522 - */ - SlaterTypeAtomicShell( - 0, - std::vector{54.379943, 40.312268, 33.668614, 22.964897, - 13.839443, 13.667421, 6.306807, 5.183466, - 3.465452, 1.585163, 1.006385, 0.884865, - 0.383821}, - std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1, 1}, - std::vector>{ - {-0.0114407, -0.0464535, -0.0195849, 0.0063761}, - {0.0205968, 0.0502391, 0.0215359, -0.0069607}, - {0.9791607, 0.3937002, 0.1581243, -0.0498408}, - {-0.0248538, -0.1034114, -0.0381069, 0.0134196}, - {0.0637049, -0.8343164, -0.4212188, 0.0844373}, - {-0.0270581, -0.1311350, -0.3198750, 0.1125919}, - {-0.0117261, 0.0674989, 0.2082877, 0.0476326}, - {0.0163492, -0.1061532, 0.9440563, -0.4046830}, - {-0.0011458, 0.0188074, 0.2360044, -0.6373162}, - {-0.0002507, 0.0189987, 0.1766325, 0.2844943}, - {-0.0003647, 0.0204617, 0.1905659, -0.2221690}, - {0.0007579, -0.0457405, -0.4253608, 1.3331490}, - {0.0000044, 0.0000530, 0.0004741, 0.0051822}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{50.139883, 40.762467, 23.845046, 18.871367, - 13.517094, 6.273065, 5.431821, 3.943193, - 1.157275, 0.967964, 0.560220, 0.383821}, - std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, - std::vector>{ - {-0.0061472, 0.0038580, -0.0008612}, - {-0.0140127, 0.0086129, -0.0019383}, - {0.3531616, -0.1689808, 0.0350403}, - {0.4428732, -0.2054690, 0.0412265}, - {0.2960448, -0.3025554, 0.0694743}, - {0.0167162, 0.6102879, -0.1635560}, - {-0.0028990, 0.5229978, -0.1015518}, - {0.0008938, 0.1452139, -0.1768701}, - {0.0002287, -0.0018831, -0.5636044}, - {-0.0002736, 0.0037339, 1.4163594}, - {-0.0000170, -0.0004695, 0.2463488}, - {0.0000077, 0.0001902, 0.0171069}}, - std::vector{3, 3, 3}, std::vector{3, 3, 1}), - SlaterTypeAtomicShell( - 2, - std::vector{32.077423, 24.693333, 10.836043, 8.023980, - 6.771001, 4.513535, 2.963741, 1.672180, - 0.383821}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0012569}, - {0.0058336}, - {0.1209636}, - {0.1111971}, - {0.2610695}, - {0.4244801}, - {0.1916791}, - {0.0095066}, - {0.0000718}}, - std::vector{5}, std::vector{5})}), - SlaterTypeAtom( - 34, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Se - * - * Etot=-2399.90472428 Ekin=2399.904733005 - */ - SlaterTypeAtomicShell( - 0, - std::vector{56.492283, 41.849649, 34.849601, 23.890667, - 14.338307, 14.323000, 6.610870, 5.476009, - 3.828650, 1.741750, 1.121369, 0.991886, - 0.450481}, - std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1, 1}, - std::vector>{ - {-0.0142700, -0.0459459, -0.0194517, 0.0066499}, - {0.0225967, 0.0498082, 0.0214848, -0.0073084}, - {0.9788984, 0.3920689, 0.1588263, -0.0527793}, - {-0.0263316, -0.1059705, -0.0385701, 0.0139074}, - {0.0693696, -0.8145290, -0.4070736, 0.0874963}, - {-0.0297976, -0.1450358, -0.3171158, 0.1195343}, - {-0.0109904, 0.0692396, 0.3155885, 0.0232068}, - {0.0154286, -0.1117019, 0.7759354, -0.3180606}, - {-0.0005167, 0.0164892, 0.2735161, -0.7305751}, - {0.0006514, 0.0123772, 0.1558354, 0.3583077}, - {0.0005733, 0.0128815, 0.1607989, -0.1444863}, - {-0.0013908, -0.0297076, -0.3711167, 1.2058770}, - {0.0000072, 0.0000218, 0.0003433, 0.0058397}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{52.021585, 42.345087, 24.776042, 19.667209, - 14.121030, 6.738664, 5.842328, 4.279773, - 1.344317, 1.133042, 0.660219, 0.450481}, - std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, - std::vector>{ - {-0.0060016, -0.0038152, -0.0009383}, - {-0.0135145, -0.0084432, -0.0020823}, - {0.3472942, 0.1681230, 0.0389540}, - {0.4357847, 0.2033659, 0.0458730}, - {0.3052341, 0.3061019, 0.0787100}, - {0.0200974, -0.5503386, -0.1702394}, - {-0.0037066, -0.5603257, -0.1206358}, - {0.0011642, -0.1652721, -0.2173729}, - {0.0003573, 0.0043766, -0.5105746}, - {-0.0004351, -0.0073424, 1.3684020}, - {-0.0000299, 0.0001133, 0.2690489}, - {0.0000120, -0.0000973, 0.0164944}}, - std::vector{3, 3, 3}, std::vector{3, 3, 2}), - SlaterTypeAtomicShell( - 2, - std::vector{33.093837, 25.549208, 11.229189, 8.375129, - 6.984656, 4.764977, 3.177210, 1.747553, - 0.450481}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0012724}, - {0.0058150}, - {0.1256747}, - {0.1218554}, - {0.2576887}, - {0.4281566}, - {0.1693564}, - {0.0069414}, - {0.0000579}}, - std::vector{5}, std::vector{5})}), - SlaterTypeAtom( - 35, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Br - * - * Etot=-2572.536271045 Ekin=2572.536270073 - */ - SlaterTypeAtomicShell( - 0, - std::vector{58.840306, 43.270254, 35.952413, 24.803745, - 14.998407, 14.991540, 6.938357, 5.780359, - 4.192317, 1.889531, 1.231111, 1.095425, - 0.527883}, - std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1, 1}, - std::vector>{ - {-0.0150578, -0.0443478, -0.0188460, 0.0066956}, - {0.0234986, 0.0500429, 0.0217071, -0.0076885}, - {0.9782386, 0.3900522, 0.1592105, -0.0551564}, - {-0.0264291, -0.1054679, -0.0377009, 0.0138228}, - {0.0702309, -0.7780784, -0.3838960, 0.0872892}, - {-0.0295224, -0.1802036, -0.3249610, 0.1275577}, - {-0.0103410, 0.0724452, 0.4192798, -0.0020129}, - {0.0144823, -0.1198624, 0.6001426, -0.2114816}, - {-0.0000133, 0.0168493, 0.3199792, -0.8345737}, - {0.0012247, 0.0101188, 0.1359506, 0.4148850}, - {0.0011040, 0.0100297, 0.1335307, -0.0800800}, - {-0.0027171, -0.0239443, -0.3187011, 1.1030590}, - {0.0000091, 0.0000147, 0.0002369, 0.0061373}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{53.913287, 43.927707, 25.707038, 20.463051, - 14.724966, 7.204263, 6.238755, 4.593395, - 1.526346, 1.291162, 0.769482, 0.527883}, - std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, - std::vector>{ - {-0.0058597, -0.0037417, -0.0009852}, - {-0.0130567, -0.0082078, -0.0021588}, - {0.3418309, 0.1669898, 0.0418784}, - {0.4290415, 0.2015111, 0.0494357}, - {0.3135023, 0.3080355, 0.0858891}, - {0.0236377, -0.4961278, -0.1718187}, - {-0.0044939, -0.5952576, -0.1392965}, - {0.0014399, -0.1810018, -0.2545602}, - {0.0005042, 0.0055083, -0.4752443}, - {-0.0006089, -0.0084526, 1.3427977}, - {-0.0000392, 0.0002975, 0.2803135}, - {0.0000171, -0.0000505, 0.0195208}}, - std::vector{3, 3, 3}, std::vector{3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{34.476213, 26.582226, 11.687116, 8.714807, - 7.051196, 4.996404, 3.385056, 1.843194, - 0.527883}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0012191}, - {0.0056419}, - {0.1256612}, - {0.1527871}, - {0.2505389}, - {0.4183793}, - {0.1492843}, - {0.0056539}, - {0.0000481}}, - std::vector{5}, std::vector{5})}), - SlaterTypeAtom(36, std::vector{}), - SlaterTypeAtom( - 37, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Rb - * - * Etot=-2938.354897972 Ekin=2938.354900435 - */ - SlaterTypeAtomicShell( - 0, - std::vector{61.629682, 45.609573, 37.968851, 26.259916, - 15.906141, 15.901177, 8.802636, 5.631993, - 5.201952, 2.157946, 1.717872, 1.716577, - 0.481476, 0.250025, 0.138072}, - std::vector{1, 3, 1, 4, 2, 3, 4, 3, 2, 2, 3, 2, 2, 2, 2}, - std::vector>{ - {-0.0150512, 0.0464682, 0.0197355, 0.0066518, -0.0009842}, - {0.0224292, -0.0499546, -0.0216153, -0.0073321, 0.0010973}, - {0.9798815, -0.3953952, -0.1620217, -0.0547102, 0.0081028}, - {-0.0250764, 0.1073309, 0.0385223, 0.0117024, -0.0016040}, - {0.0672349, 0.7910330, 0.4339866, 0.1506536, -0.0223578}, - {-0.0275909, 0.1752496, 0.3482654, 0.1415211, -0.0216766}, - {-0.0036978, -0.0281660, -0.1788390, -0.0195187, - -0.0004641}, - {-0.0047748, -0.0501495, 0.4374275, -0.1853446, 0.0428085}, - {0.0107653, 0.1053812, -1.5144490, -0.7145223, 0.1123919}, - {-0.0002960, 0.0016869, 0.0074049, 1.0112855, -0.3718686}, - {-0.0001154, 0.0006514, 0.0032468, 0.0005534, -0.2045309}, - {0.0003552, -0.0020478, -0.0106815, 0.3298020, 0.2220577}, - {0.0000034, -0.0000175, -0.0000746, 0.0003326, 0.5596823}, - {-0.0000021, 0.0000105, 0.0000434, -0.0001714, 0.5195034}, - {0.0000008, -0.0000038, -0.0000155, 0.0000613, 0.0590673}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{56.312357, 46.213720, 27.400960, 21.896380, - 15.895409, 9.262586, 7.251847, 5.278655, - 1.702362, 1.505340, 0.570910, 0.138072}, - std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, - std::vector>{ - {-0.0062682, -0.0041421, -0.0014323}, - {-0.0132316, -0.0086167, -0.0029817}, - {0.3382369, 0.1716350, 0.0554268}, - {0.4181467, 0.2023561, 0.0631884}, - {0.3133550, 0.3189967, 0.1177236}, - {0.0341586, -0.3328366, -0.1625820}, - {-0.0006541, -0.7087529, -0.2179102}, - {0.0004972, -0.2493203, -0.3569470}, - {0.0000622, 0.0045788, -0.5197016}, - {-0.0000914, -0.0072511, 1.6934874}, - {-0.0000003, 0.0000169, 0.0062741}, - {0.0000001, 0.0000007, 0.0001394}}, - std::vector{3, 3, 3}, std::vector{3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{36.120235, 28.064432, 12.198814, 8.899858, - 7.156927, 5.245780, 3.674489, 2.119550, - 0.138072}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0013195}, - {0.0058029}, - {0.1606932}, - {0.1633238}, - {0.3038761}, - {0.3652525}, - {0.0936727}, - {0.0021795}, - {-0.0000003}}, - std::vector{5}, std::vector{5})}), - SlaterTypeAtom(38, std::vector{}), - SlaterTypeAtom( - 39, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Y - * - * Etot=-3331.683106745 Ekin=3331.683111301 - */ - SlaterTypeAtomicShell( - 0, - std::vector{65.578865, 48.619329, 40.255923, 28.236248, - 17.389229, 17.371817, 9.690120, 6.307218, - 5.892936, 2.969391, 2.631004, 1.851811, - 0.692974, 0.361680, 0.079350}, - std::vector{1, 3, 1, 4, 2, 3, 4, 3, 2, 2, 2, 2, 2, 1, 1}, - std::vector>{ - {-0.0182754, 0.0454548, -0.0193772, 0.0070922, -0.0016404}, - {0.0243727, -0.0480450, 0.0210051, -0.0077223, 0.0018058}, - {0.9790433, -0.3928103, 0.1631921, -0.0599715, 0.0140366}, - {-0.0266879, 0.1064778, -0.0359939, 0.0117869, -0.0023834}, - {0.0719088, 0.6999329, -0.3825725, 0.1422969, -0.0384671}, - {-0.0278726, 0.2565795, -0.3734493, 0.1619456, -0.0407286}, - {-0.0031684, -0.0368348, 0.2569323, -0.0464669, 0.0068044}, - {-0.0037266, -0.0587894, -0.1714163, -0.3649806, 0.1339473}, - {0.0090488, 0.1321206, 1.1670834, -0.5908750, 0.1408412}, - {-0.0001155, 0.0033798, -0.0119384, -0.9124118, -0.1480929}, - {0.0001078, -0.0029259, 0.0137110, 2.1367505, -0.0086859}, - {-0.0000130, 0.0003116, -0.0011536, 0.1475888, -0.5999492}, - {0.0000011, -0.0000271, 0.0001081, -0.0005864, 0.6069211}, - {-0.0000007, 0.0000173, -0.0000709, 0.0004481, 0.6250722}, - {0.0000000, -0.0000010, 0.0000041, -0.0000220, 0.0028749}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{48.700078, 42.737411, 27.358746, 19.556496, - 15.843922, 11.432235, 7.974166, 5.932445, - 2.295395, 1.841004, 1.116257, 0.517865, - 0.192877, 0.079350}, - std::vector{2, 3, 3, 2, 3, 3, 3, 3, 4, 2, 4, 3, 2, 2}, - std::vector>{ - {-0.0124540, 0.0168758, -0.0066349, 0.0010146}, - {-0.0161212, 0.0208868, -0.0081255, 0.0012440}, - {-0.1094917, 0.1110579, -0.0433734, 0.0066175}, - {0.9316712, -0.5058391, 0.1754897, -0.0264212}, - {0.2280771, -0.1510063, 0.0512243, -0.0075245}, - {0.0055852, 0.1775923, -0.1022261, 0.0157515}, - {0.0039026, 0.7067569, -0.2325234, 0.0351708}, - {-0.0008232, 0.2842479, -0.4365526, 0.0717711}, - {-0.0001255, -0.0029711, -0.2517369, 0.0291959}, - {0.0001908, 0.0063396, 1.4699018, -0.2529652}, - {0.0000164, 0.0000677, 0.0023821, 0.2172600}, - {-0.0000101, -0.0000524, 0.0013401, 0.4515458}, - {0.0000041, 0.0000239, -0.0005530, 0.4531274}, - {-0.0000012, -0.0000061, 0.0001216, 0.0591973}}, - std::vector{3, 3, 3, 1}, std::vector{3, 3, 3, 0}), - SlaterTypeAtomicShell( - 2, - std::vector{41.573472, 31.385895, 13.106625, 12.420341, - 8.392388, 6.961804, 4.566537, 2.573134, - 1.539634, 0.923170, 0.533884, 0.079350}, - std::vector{3, 4, 3, 4, 3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0008979, -0.0001963}, - {0.0048905, -0.0010802}, - {0.1768026, -0.0412242}, - {0.0054093, -0.0102746}, - {0.5271644, -0.0965388}, - {0.2202650, -0.0770593}, - {0.1622557, -0.0304051}, - {0.0026656, 0.2790049}, - {0.0000865, 0.5038534}, - {-0.0000387, 0.3291778}, - {0.0000245, 0.0507976}, - {-0.0000007, 0.0006043}}, - std::vector{5, 1}, std::vector{5, 0})}), - SlaterTypeAtom( - 40, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Zr - * - * Etot=-3538.994497048 Ekin=3538.994505207 - */ - SlaterTypeAtomicShell( - 0, - std::vector{67.450497, 50.087841, 41.392563, 29.203784, - 18.041660, 18.037815, 10.118813, 6.735228, - 6.345881, 4.033866, 2.682391, 1.959441, - 0.685741, 0.366699, 0.186704}, - std::vector{1, 3, 1, 4, 2, 3, 4, 3, 2, 2, 2, 2, 2, 2, 1}, - std::vector>{ - {-0.0197051, 0.0452642, -0.0193672, 0.0072202, -0.0013063}, - {0.0251466, -0.0472109, 0.0207317, -0.0077793, 0.0014301}, - {0.9787454, -0.3920777, 0.1639758, -0.0614383, 0.0111611}, - {-0.0274623, 0.1059963, -0.0357500, 0.0117295, -0.0018523}, - {0.0744913, 0.6707022, -0.3660594, 0.1370423, -0.0253373}, - {-0.0287005, 0.2811478, -0.3790909, 0.1671284, -0.0318586}, - {-0.0030744, -0.0385862, 0.2790722, -0.0412189, -0.0009738}, - {-0.0031680, -0.0556716, -0.0169612, -0.4668059, 0.1262526}, - {0.0085295, 0.1355351, 0.9874193, -0.4789560, 0.0992254}, - {-0.0000634, 0.0012005, 0.0015454, -0.2084663, -0.0134847}, - {0.0000252, -0.0004107, 0.0044455, 1.3595031, -0.1736661}, - {-0.0000056, 0.0000800, -0.0003575, 0.1965534, -0.2657894}, - {0.0000002, -0.0000050, 0.0000420, 0.0002784, 0.4874538}, - {-0.0000001, 0.0000042, -0.0000335, 0.0000454, 0.4249767}, - {0.0000000, -0.0000024, 0.0000189, -0.0000393, 0.2309974}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{65.754581, 53.003930, 29.684560, 24.275120, - 17.824462, 11.572641, 8.371764, 6.151678, - 2.061198, 1.843327, 0.677908, 0.186704}, - std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, - std::vector>{ - {-0.0030051, -0.0023612, -0.0010139}, - {-0.0072010, -0.0055707, -0.0023878}, - {0.3214929, 0.1701449, 0.0660290}, - {0.3844645, 0.1914235, 0.0715090}, - {0.3227414, 0.3291544, 0.1489441}, - {0.0615132, -0.2437134, -0.1672794}, - {0.0016671, -0.7618044, -0.2769802}, - {-0.0002697, -0.2794925, -0.4809022}, - {-0.0001622, 0.0040894, -0.7835793}, - {0.0001902, -0.0069743, 2.0272951}, - {0.0000087, 0.0000028, 0.0050135}, - {-0.0000017, 0.0000015, 0.0000241}}, - std::vector{3, 3, 3}, std::vector{3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{43.336041, 32.711952, 14.125436, 12.762793, - 8.478264, 6.944099, 4.634623, 2.960983, - 1.857180, 1.129865, 0.668007, 0.186704}, - std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0008059, -0.0001893}, - {0.0044072, -0.0010483}, - {0.0821292, -0.0048241}, - {0.1100197, -0.0467264}, - {0.5690147, -0.1193854}, - {0.2165166, -0.0843227}, - {0.1095572, -0.0227410}, - {0.0030234, 0.2301344}, - {0.0000887, 0.4476480}, - {0.0000807, 0.3855142}, - {0.0000054, 0.1184603}, - {0.0000011, 0.0008638}}, - std::vector{5, 3}, std::vector{5, 0})}), - SlaterTypeAtom( - 41, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Nb - * - * Etot=-3753.57821457 Ekin=3753.578226707 - */ - SlaterTypeAtomicShell( - 0, - std::vector{69.512532, 51.614236, 42.515673, 30.184309, - 18.723442, 18.716561, 10.523020, 7.039269, - 6.671101, 3.877900, 2.886243, 2.110581, - 0.708176, 0.373352, 0.186523}, - std::vector{1, 3, 1, 4, 2, 3, 4, 3, 2, 2, 2, 2, 2, 2, 1}, - std::vector>{ - {-0.0205455, 0.0444095, -0.0190613, 0.0072548, -0.0012790}, - {0.0256215, -0.0463009, 0.0204248, -0.0078252, 0.0014018}, - {0.9780452, -0.3905523, 0.1643599, -0.0629156, 0.0111381}, - {-0.0282982, 0.1052952, -0.0352373, 0.0117639, -0.0018104}, - {0.0770330, 0.6398451, -0.3486597, 0.1318855, -0.0236862}, - {-0.0293059, 0.3067306, -0.3859970, 0.1727030, -0.0320344}, - {-0.0030107, -0.0429903, 0.3038131, -0.0455898, -0.0004446}, - {-0.0029777, -0.0574503, 0.0556090, -0.5549741, 0.1400280}, - {0.0082630, 0.1466040, 0.8846437, -0.4477064, 0.0886842}, - {-0.0000170, 0.0012885, 0.0024238, -0.2632190, -0.0183359}, - {0.0000100, -0.0006233, 0.0043749, 1.4044997, -0.1537283}, - {0.0000000, 0.0000966, -0.0001634, 0.2553177, -0.2690566}, - {-0.0000002, -0.0000043, 0.0000342, 0.0003490, 0.4770890}, - {0.0000003, 0.0000035, -0.0000270, -0.0000293, 0.4301772}, - {-0.0000002, -0.0000019, 0.0000150, 0.0000010, 0.2310141}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{63.780867, 52.162440, 30.371699, 24.649854, - 18.350796, 13.080766, 8.775199, 6.467897, - 2.204689, 1.967866, 0.739804, 0.186523}, - std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, - std::vector>{ - {-0.0045591, -0.0036751, -0.0017471}, - {-0.0098892, -0.0078177, -0.0037126}, - {0.3242591, 0.1866532, 0.0804228}, - {0.3821090, 0.2068725, 0.0856723}, - {0.2756111, 0.3441840, 0.1775524}, - {0.1067299, -0.2546100, -0.2024140}, - {0.0026266, -0.7715525, -0.2902968}, - {-0.0003100, -0.2972796, -0.5140535}, - {-0.0000747, 0.0047976, -0.7846228}, - {0.0000724, -0.0082080, 2.0491495}, - {0.0000040, -0.0000033, 0.0048972}, - {-0.0000007, 0.0000025, 0.0000504}}, - std::vector{3, 3, 3}, std::vector{3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{44.354547, 33.570462, 15.734639, 13.220427, - 8.597817, 7.171274, 4.931586, 2.978717, - 1.889005, 1.179953, 0.726010, 0.186523}, - std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0007886, -0.0002121}, - {0.0042106, -0.0011547}, - {0.0306833, -0.0003048}, - {0.1788440, -0.0597304}, - {0.5782014, -0.1395082}, - {0.1831509, -0.0973164}, - {0.1112117, 0.0009345}, - {0.0025507, 0.3030998}, - {0.0001239, 0.4631073}, - {0.0000291, 0.3235849}, - {0.0000159, 0.0737649}, - {-0.0000005, 0.0002410}}, - std::vector{5, 4}, std::vector{5, 0})}), - SlaterTypeAtom( - 42, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Mo - * - * Etot=-3975.526266257 Ekin=3975.526282579 - */ - SlaterTypeAtomicShell( - 0, - std::vector{72.171260, 53.282680, 43.695075, 31.308097, - 19.520212, 19.511167, 11.093926, 7.889569, - 7.662932, 6.021759, 2.932198, 2.127438, - 0.728567, 0.379287, 0.185662}, - std::vector{1, 3, 1, 4, 2, 3, 4, 3, 2, 2, 2, 2, 2, 2, 1}, - std::vector>{ - {-0.0213710, 0.0421866, -0.0181415, 0.0070173, -0.0011926}, - {0.0267711, -0.0455240, 0.0201565, -0.0078732, 0.0013757}, - {0.9761296, -0.3864815, 0.1635538, -0.0637235, 0.0108980}, - {-0.0293565, 0.1020802, -0.0336357, 0.0110641, -0.0014516}, - {0.0810435, 0.5941859, -0.3162384, 0.1185503, -0.0198315}, - {-0.0308380, 0.3437923, -0.3881068, 0.1757280, -0.0318419}, - {-0.0032777, -0.0447979, 0.2936241, -0.0254055, -0.0136830}, - {-0.0012007, -0.0377410, 0.3147814, -0.4567790, 0.1474970}, - {0.0078045, 0.1431093, 0.4532044, 0.1472042, -0.0012754}, - {-0.0006231, -0.0012863, 0.1720172, -0.8237343, 0.0833306}, - {0.0000261, -0.0000459, 0.0044871, 1.3457781, -0.2205734}, - {-0.0000075, -0.0000176, -0.0002503, 0.1807776, -0.2000181}, - {0.0000005, 0.0000004, 0.0000391, 0.0001479, 0.4642576}, - {-0.0000004, -0.0000002, -0.0000308, 0.0000492, 0.4373041}, - {0.0000002, 0.0000001, 0.0000170, -0.0000363, 0.2335787}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{65.418449, 53.871421, 32.139412, 25.948942, - 19.316894, 13.511969, 9.137267, 6.780455, - 2.368037, 2.109289, 0.851790, 0.185662}, - std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, - std::vector>{ - {-0.0058081, -0.0042985, -0.0020736}, - {-0.0118127, -0.0086949, -0.0041973}, - {0.3049834, 0.1688305, 0.0740938}, - {0.3639126, 0.1844057, 0.0767276}, - {0.2956090, 0.3179430, 0.1666213}, - {0.1275620, -0.1740115, -0.1686733}, - {0.0017506, -0.7720077, -0.2941074}, - {-0.0000057, -0.3098511, -0.5462047}, - {0.0000386, 0.0061042, -0.7423118}, - {-0.0000898, -0.0103714, 2.0297033}, - {0.0000004, -0.0000169, 0.0058845}, - {-0.0000001, 0.0000039, 0.0000907}}, - std::vector{3, 3, 3}, std::vector{3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{45.537869, 34.510321, 17.073392, 14.023118, - 8.876223, 7.317837, 4.989926, 3.040713, - 1.947284, 1.238428, 0.779653, 0.185662}, - std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0007861, -0.0002362}, - {0.0041804, -0.0012839}, - {0.0090645, 0.0038317}, - {0.1920552, -0.0644005}, - {0.6094473, -0.1656614}, - {0.1876679, -0.1183450}, - {0.0819115, 0.0396706}, - {0.0014811, 0.3553647}, - {0.0001400, 0.4636800}, - {-0.0000559, 0.2782379}, - {0.0000104, 0.0465181}, - {-0.0000008, 0.0001190}}, - std::vector{5, 5}, std::vector{5, 0})}), - SlaterTypeAtom( - 43, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Tc - * - * Etot=-4204.764629736 Ekin=4204.764637773 - */ - SlaterTypeAtomicShell( - 0, - std::vector{75.312699, 55.705916, 45.130608, 32.948324, - 20.612275, 20.612017, 9.748223, 7.509306, - 7.509229, 3.928282, 3.511620, 2.441652, - 0.754281, 0.391683, 0.191237}, - std::vector{1, 3, 1, 4, 2, 3, 3, 3, 2, 4, 2, 2, 2, 2, 1}, - std::vector>{ - {0.0243485, 0.0389377, -0.0168266, 0.0065729, -0.0011148}, - {-0.0289138, -0.0416455, 0.0185653, -0.0073903, 0.0012723}, - {-0.9712891, -0.3776308, 0.1607656, -0.0636049, 0.0108514}, - {0.0348639, 0.0982839, -0.0333496, 0.0102854, -0.0015012}, - {-0.0971986, 0.4888660, -0.1994818, 0.0865790, -0.0159968}, - {0.0375744, 0.4036611, -0.3510232, 0.1717656, -0.0312503}, - {0.0117379, -0.2096826, 1.0830379, -0.2518218, 0.0276461}, - {0.0038239, -0.0870840, 0.3951767, -0.7946260, 0.1691449}, - {-0.0192551, 0.3813834, -0.3374335, -0.1494111, 0.0397904}, - {-0.0000663, -0.0006892, 0.0004232, 0.1703339, 0.0105701}, - {0.0000505, 0.0021103, 0.0051256, 0.9448810, -0.1241593}, - {0.0000486, 0.0001057, 0.0003456, 0.4570704, -0.3172773}, - {-0.0000020, 0.0000007, 0.0000229, 0.0006257, 0.4641094}, - {0.0000017, -0.0000014, -0.0000169, -0.0002252, 0.4343993}, - {-0.0000010, 0.0000009, 0.0000092, 0.0001026, 0.2330159}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{67.176031, 55.690402, 33.823668, 27.242414, - 20.253084, 13.943172, 9.485245, 7.076767, - 2.531225, 2.252153, 0.965516, 0.191237}, - std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, - std::vector>{ - {-0.0066817, -0.0047041, -0.0022851}, - {-0.0128774, -0.0090929, -0.0044197}, - {0.2885507, 0.1550686, 0.0689589}, - {0.3455475, 0.1665313, 0.0696676}, - {0.3138828, 0.2998679, 0.1580529}, - {0.1461839, -0.1118537, -0.1406968}, - {0.0007761, -0.7756982, -0.3016106}, - {0.0003568, -0.3172883, -0.5749762}, - {0.0001805, 0.0072250, -0.7069047}, - {-0.0002915, -0.0122801, 2.0163096}, - {-0.0000045, -0.0000327, 0.0079077}, - {0.0000004, 0.0000048, 0.0000933}}, - std::vector{3, 3, 3}, std::vector{3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{46.021191, 35.133830, 18.569919, 14.659353, - 9.176789, 7.572081, 5.242938, 3.147052, - 1.997374, 1.264586, 0.796743, 0.191237}, - std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0008472, -0.0002818}, - {0.0043093, -0.0014661}, - {0.0004270, 0.0050921}, - {0.1955331, -0.0665411}, - {0.6242047, -0.1848279}, - {0.1788231, -0.1371490}, - {0.0772024, 0.0724655}, - {0.0018975, 0.3989416}, - {0.0001273, 0.4524227}, - {0.0000808, 0.2492072}, - {0.0000100, 0.0389424}, - {0.0000000, 0.0000978}}, - std::vector{5, 5}, std::vector{5, 1})}), - SlaterTypeAtom( - 44, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Ru - * - * Etot=-4441.528474293 Ekin=4441.528480802 - */ - SlaterTypeAtomicShell( - 0, - std::vector{77.746812, 57.466455, 46.317218, 34.073622, - 21.312636, 21.306721, 10.096369, 7.857654, - 7.824953, 4.120062, 3.846079, 2.552612, - 0.778953, 0.401619, 0.194084}, - std::vector{1, 3, 1, 4, 3, 2, 3, 2, 3, 4, 2, 2, 2, 2, 1}, - std::vector>{ - {-0.0249567, 0.0375532, -0.0163027, 0.0064550, -0.0010772}, - {0.0293870, -0.0403412, 0.0180662, -0.0072952, 0.0012357}, - {0.9692208, -0.3746753, 0.1604227, -0.0643758, 0.0108076}, - {-0.0368136, 0.0972223, -0.0334736, 0.0104956, -0.0015153}, - {-0.0404947, 0.4241115, -0.3513257, 0.1739301, -0.0311278}, - {0.1035393, 0.4589601, -0.1792372, 0.0793509, -0.0145206}, - {-0.0131046, -0.2222370, 1.1389994, -0.2630109, 0.0280405}, - {0.0210085, 0.3983462, -0.4394253, -0.1153945, 0.0334452}, - {-0.0036563, -0.0834676, 0.4254046, -0.8640296, 0.1807073}, - {0.0001132, -0.0001999, 0.0002073, 0.2230730, 0.0019753}, - {-0.0001346, 0.0014298, 0.0067860, 0.9198180, -0.1254160}, - {-0.0000789, -0.0001209, 0.0006844, 0.4790080, -0.3078610}, - {0.0000030, 0.0000089, 0.0000166, 0.0006417, 0.4582059}, - {-0.0000026, -0.0000084, -0.0000115, -0.0002401, 0.4378864}, - {0.0000015, 0.0000048, 0.0000062, 0.0001101, 0.2339459}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{68.938264, 57.610608, 36.267946, 28.920214, - 21.287857, 14.267432, 9.883781, 7.431783, - 2.641987, 2.349342, 0.987970, 0.194084}, - std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, - std::vector>{ - {-0.0091106, -0.0058719, -0.0029117}, - {-0.0162705, -0.0106090, -0.0052860}, - {0.2685516, 0.1385858, 0.0626349}, - {0.3268001, 0.1488179, 0.0618999}, - {0.3457456, 0.2822395, 0.1498222}, - {0.1603924, -0.0441081, -0.1103729}, - {-0.0007972, -0.7623887, -0.2902504}, - {0.0009163, -0.3433060, -0.6087395}, - {0.0003552, 0.0094050, -0.7374328}, - {-0.0005383, -0.0156048, 2.0544390}, - {-0.0000094, -0.0000681, 0.0069511}, - {0.0000009, 0.0000080, 0.0000801}}, - std::vector{3, 3, 3}, std::vector{3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{46.539696, 35.746927, 20.071778, 15.306154, - 9.535520, 7.866816, 5.498039, 3.241090, - 2.034099, 1.282084, 0.806257, 0.194084}, - std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0009267, -0.0003483}, - {0.0045099, -0.0017471}, - {-0.0038084, 0.0061416}, - {0.1911556, -0.0673912}, - {0.6343085, -0.2017240}, - {0.1782613, -0.1590119}, - {0.0728860, 0.1079659}, - {0.0026223, 0.4395264}, - {-0.0001145, 0.4450001}, - {0.0002681, 0.2184439}, - {-0.0000275, 0.0268344}, - {0.0000025, 0.0000770}}, - std::vector{5, 5}, std::vector{5, 2})}), - SlaterTypeAtom( - 45, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Rh - * - * Etot=-4685.875577988 Ekin=4685.875593411 - */ - SlaterTypeAtomicShell( - 0, - std::vector{80.746947, 59.354316, 47.521316, 35.255376, - 22.085628, 22.040298, 10.532538, 8.319295, - 8.317816, 3.782996, 3.488047, 2.586704, - 0.801327, 0.410571, 0.196115}, - std::vector{1, 3, 1, 4, 2, 3, 3, 3, 2, 3, 2, 2, 2, 2, 1}, - std::vector>{ - {0.0249308, 0.0352552, -0.0153756, 0.0061406, -0.0010037}, - {-0.0300468, -0.0392582, 0.0176636, -0.0073049, 0.0012066}, - {-0.9660031, -0.3702798, 0.1594030, -0.0647284, 0.0106503}, - {0.0389095, 0.0955393, -0.0333553, 0.0095065, -0.0013597}, - {-0.1100813, 0.4237072, -0.1553145, 0.0734671, -0.0133213}, - {0.0434788, 0.4485033, -0.3511671, 0.1810363, -0.0317175}, - {0.0151440, -0.2276666, 1.1387312, -0.1986703, 0.0131135}, - {0.0033839, -0.0781996, 0.4996869, -0.9021562, 0.1900746}, - {-0.0238249, 0.4102479, -0.5420463, -0.0531724, 0.0274542}, - {-0.0005967, 0.0011019, -0.0152188, 0.1711020, 0.0219766}, - {0.0007329, -0.0009610, 0.0290534, 1.0069678, -0.1865375}, - {0.0001401, -0.0004443, 0.0021355, 0.3374239, -0.2478489}, - {-0.0000057, 0.0000196, -0.0000414, 0.0013532, 0.4516593}, - {0.0000048, -0.0000170, 0.0000368, -0.0008799, 0.4405954}, - {-0.0000027, 0.0000094, -0.0000204, 0.0004673, 0.2365605}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{70.895846, 59.464825, 37.952202, 30.130460, - 22.069759, 14.698635, 10.218985, 7.728522, - 2.814291, 2.497050, 1.130890, 0.196115}, - std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, - std::vector>{ - {-0.0100931, -0.0062797, -0.0031093}, - {-0.0174432, -0.0110075, -0.0054710}, - {0.2584297, 0.1312870, 0.0598976}, - {0.3175271, 0.1420873, 0.0598544}, - {0.3567559, 0.2739032, 0.1457256}, - {0.1710861, -0.0109785, -0.0952235}, - {-0.0014847, -0.7647787, -0.2946978}, - {0.0011795, -0.3482456, -0.6331595}, - {0.0004688, 0.0113424, -0.6868323}, - {-0.0007045, -0.0187208, 2.0226641}, - {-0.0000129, -0.0000925, 0.0097665}, - {0.0000009, 0.0000079, 0.0000986}}, - std::vector{3, 3, 3}, std::vector{3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{47.023018, 36.370436, 21.568305, 15.802277, - 9.789646, 8.085587, 5.751051, 3.321060, - 2.081540, 1.311344, 0.823347, 0.196115}, - std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0010334, -0.0004322}, - {0.0048355, -0.0020821}, - {-0.0053856, 0.0063723}, - {0.1918578, -0.0691395}, - {0.6488541, -0.2239874}, - {0.1633596, -0.1872743}, - {0.0704605, 0.1633227}, - {0.0025276, 0.4692730}, - {0.0000909, 0.4294401}, - {0.0002621, 0.1966616}, - {-0.0000108, 0.0188897}, - {0.0000015, 0.0001237}}, - std::vector{5, 5}, std::vector{5, 3})}), - SlaterTypeAtom( - 46, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Pd - * - * Etot=-4937.891539113 Ekin=4937.891549244 - */ - SlaterTypeAtomicShell( - 0, - std::vector{82.981122, 60.747521, 48.682686, 36.184851, - 22.659076, 22.631895, 10.854225, 8.701432, - 8.695647, 4.273868, 3.566041, 2.662568, - 0.820846, 0.418647, 0.197622}, - std::vector{1, 3, 1, 4, 2, 3, 3, 3, 2, 3, 2, 2, 2, 2, 1}, - std::vector>{ - {0.0256355, 0.0349496, -0.0153231, 0.0062041, -0.0009856}, - {-0.0312533, -0.0397232, 0.0179098, -0.0073693, 0.0012189}, - {-0.9650744, -0.3695798, 0.1599679, -0.0657128, 0.0105606}, - {0.0388574, 0.0943704, -0.0336988, 0.0110971, -0.0012174}, - {-0.1114253, 0.4161477, -0.1478567, 0.0684864, -0.0132458}, - {0.0453052, 0.4544307, -0.3499105, 0.1770565, -0.0321820}, - {0.0185098, -0.2255012, 1.1587544, -0.2191196, -0.0010872}, - {0.0017076, -0.0649154, 0.4882484, -0.9055084, 0.2032059}, - {-0.0274118, 0.4013997, -0.5868246, 0.0241755, 0.0317535}, - {-0.0030933, 0.0073839, -0.0734838, 0.2831394, 0.0363421}, - {0.0044358, -0.0105759, 0.1191386, 0.8326612, -0.2283255}, - {-0.0002481, 0.0005491, -0.0088652, 0.3604849, -0.2143572}, - {-0.0000004, 0.0000011, 0.0002009, -0.0000912, 0.4440534}, - {0.0000011, -0.0000026, -0.0001583, 0.0003483, 0.4434227}, - {-0.0000007, 0.0000017, 0.0000853, -0.0002145, 0.2392182}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{72.763428, 61.391085, 40.145578, 31.547867, - 22.930719, 15.129838, 10.566692, 8.033038, - 2.981817, 2.638560, 1.257041, 0.197622}, - std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, - std::vector>{ - {-0.0124528, 0.0073801, -0.0036557}, - {-0.0204308, 0.0123087, -0.0061225}, - {0.2473892, -0.1233963, 0.0568696}, - {0.3070254, -0.1344744, 0.0571029}, - {0.3701758, -0.2646510, 0.1409789}, - {0.1849301, -0.0264869, -0.0775629}, - {-0.0026556, 0.7648512, -0.2963976}, - {0.0016899, 0.3562503, -0.6571356}, - {0.0006865, -0.0135288, -0.6477896}, - {-0.0010108, 0.0221899, 1.9985808}, - {-0.0000196, 0.0001089, 0.0127375}, - {0.0000011, -0.0000075, 0.0001049}}, - std::vector{3, 3, 3}, std::vector{3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{48.846187, 37.689441, 21.043128, 16.505499, - 10.228470, 8.492879, 5.949300, 3.510037, - 2.202995, 1.383750, 0.834115, 0.197622}, - std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0009253, -0.0003752}, - {0.0044159, -0.0018337}, - {-0.0093387, 0.0091133}, - {0.1851618, -0.0712230}, - {0.6490813, -0.2284375}, - {0.1735437, -0.1878176}, - {0.0697387, 0.1557415}, - {0.0024666, 0.4735653}, - {0.0003901, 0.4293688}, - {0.0003290, 0.1971706}, - {0.0000017, 0.0159927}, - {0.0000012, 0.0000088}}, - std::vector{5, 5}, std::vector{5, 4})}), - SlaterTypeAtom( - 47, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Ag - * - * Etot=-5197.700044872 Ekin=5197.700026196 - */ - SlaterTypeAtomicShell( - 0, - std::vector{85.305163, 62.457007, 49.871615, 37.263502, - 23.304987, 23.300356, 11.212479, 9.082031, - 9.080096, 4.377027, 3.715784, 2.779019, - 0.834783, 0.423437, 0.198185}, - std::vector{1, 3, 1, 4, 2, 3, 3, 3, 2, 3, 2, 2, 2, 2, 1}, - std::vector>{ - {0.0261989, 0.0341466, -0.0150339, 0.0061338, -0.0009487}, - {-0.0316693, -0.0387649, 0.0175584, -0.0073302, 0.0011755}, - {-0.9632641, -0.3675893, 0.1598928, -0.0662984, 0.0103698}, - {0.0405890, 0.0937391, -0.0338235, 0.0107782, -0.0011878}, - {-0.1172765, 0.3954179, -0.1334891, 0.0647595, -0.0122262}, - {0.0481683, 0.4666085, -0.3497599, 0.1811337, -0.0317595}, - {0.0194031, -0.2327256, 1.1679093, -0.1737942, -0.0084512}, - {0.0013776, -0.0585706, 0.5149004, -0.9750295, 0.2089403}, - {-0.0283156, 0.4100650, -0.6401066, 0.0303302, 0.0268111}, - {-0.0025520, 0.0081263, -0.0758651, 0.2554751, 0.0304144}, - {0.0036396, -0.0117235, 0.1234893, 0.8568292, -0.2088598}, - {-0.0000997, 0.0003247, -0.0062150, 0.3758082, -0.2142774}, - {-0.0000040, 0.0000101, 0.0000887, 0.0005078, 0.4388684}, - {0.0000039, -0.0000101, -0.0000639, -0.0001938, 0.4449586}, - {-0.0000022, 0.0000057, 0.0000335, 0.0000867, 0.2404329}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{74.591010, 63.110483, 41.631608, 32.619766, - 23.644933, 15.561041, 10.856753, 8.298135, - 3.285426, 2.874497, 1.568455, 0.198185}, - std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, - std::vector>{ - {-0.0132066, 0.0077084, -0.0038137}, - {-0.0211610, 0.0125691, -0.0062385}, - {0.2417236, -0.1197779, 0.0555796}, - {0.3009280, -0.1308100, 0.0562085}, - {0.3745840, -0.2602839, 0.1388556}, - {0.1937223, -0.0460055, -0.0692409}, - {-0.0035221, 0.7784882, -0.3086829}, - {0.0022412, 0.3450066, -0.6779652}, - {0.0010867, -0.0182846, -0.4945313}, - {-0.0015705, 0.0295942, 1.8641590}, - {-0.0000259, 0.0000310, 0.0315468}, - {0.0000008, -0.0000034, 0.0001466}}, - std::vector{3, 3, 3}, std::vector{3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{49.287101, 38.264876, 21.633892, 17.358427, - 10.665363, 8.921103, 6.286586, 3.679086, - 2.279635, 1.433397, 0.878640, 0.198185}, - std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0010660, -0.0004589}, - {0.0049044, -0.0021654}, - {-0.0189552, 0.0140526}, - {0.1824962, -0.0739593}, - {0.6487021, -0.2340320}, - {0.1739498, -0.1946674}, - {0.0797947, 0.1536644}, - {0.0018546, 0.4946313}, - {-0.0001029, 0.4322613}, - {0.0000504, 0.1799179}, - {-0.0000127, 0.0135599}, - {0.0000007, 0.0000354}}, - std::vector{5, 5}, std::vector{5, 5})}), - SlaterTypeAtom(48, std::vector{}), - SlaterTypeAtom( - 49, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for In - * - * Etot=-5740.175135526 Ekin=5740.175132802 - */ - SlaterTypeAtomicShell( - 0, - std::vector{93.002524, 66.567623, 51.788992, 33.585927, - 24.979585, 24.848421, 15.425961, 11.634093, - 9.743264, 4.673739, 3.845632, 2.839156, - 1.128559, 0.694271, 0.206907}, - std::vector{1, 3, 1, 3, 3, 2, 2, 3, 3, 3, 2, 2, 2, 2, 1}, - std::vector>{ - {-0.0136331, -0.0137526, -0.0070897, 0.0033862, -0.0009792}, - {0.0201676, 0.0186650, 0.0099868, -0.0048606, 0.0014548}, - {0.9432129, 0.3270770, 0.1457824, -0.0632856, 0.0165804}, - {-0.1274000, -0.2783703, -0.1021796, 0.0335642, -0.0058906}, - {-0.0768179, -0.5293806, -0.3449057, 0.1803808, -0.0522405}, - {0.2443424, -0.0425397, 0.0281979, 0.0075567, -0.0085042}, - {0.0091827, -0.2375412, -0.3404917, 0.0695759, 0.0041360}, - {-0.0027588, 0.0431033, 0.9149678, -0.1568576, 0.0020087}, - {0.0018663, -0.0351150, 0.2893303, -0.9937052, 0.3736605}, - {0.0010504, -0.0268889, -0.1928670, 0.3577930, 0.0539584}, - {-0.0015629, 0.0391641, 0.2975982, 0.9446220, -0.3724439}, - {0.0001430, -0.0031227, -0.0276010, 0.1809834, -0.4171006}, - {-0.0000063, 0.0000755, 0.0011649, -0.0022642, 0.8159567}, - {0.0000029, -0.0000278, -0.0005256, 0.0012266, 0.3900812}, - {-0.0000006, 0.0000043, 0.0000970, -0.0002209, 0.0065491}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{60.694232, 53.463933, 35.070087, 24.998843, - 20.280370, 11.448377, 9.049896, 4.240247, - 3.537174, 2.545946, 1.284620, 0.622346, - 0.345918, 0.206907}, - std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2, 2}, - std::vector>{ - {0.0152730, 0.0281523, -0.0193177, 0.0034570}, - {0.0184303, 0.0329492, -0.0224288, 0.0040055}, - {0.1062307, 0.1554702, -0.1052887, 0.0188183}, - {-0.9457889, -0.6259674, 0.3178870, -0.0533416}, - {-0.2172463, -0.1034032, -0.0060455, 0.0041435}, - {-0.0023621, 0.7790752, -0.3014483, 0.0465130}, - {-0.0013043, 0.3166823, -0.6886549, 0.1377247}, - {-0.0026943, -0.0937828, 0.0725038, 0.0425998}, - {0.0037452, 0.1438543, 1.1050416, -0.2226286}, - {-0.0000888, -0.0089575, 0.2402464, -0.1571558}, - {-0.0000184, 0.0003006, 0.0017357, 0.1844677}, - {0.0000175, -0.0001943, -0.0000395, 0.5613938}, - {-0.0000093, 0.0000845, 0.0000661, 0.3513951}, - {0.0000031, -0.0000263, -0.0000098, 0.0282851}}, - std::vector{3, 3, 3, 2}, std::vector{3, 3, 3, 0}), - SlaterTypeAtomicShell( - 2, - std::vector{53.933298, 41.326188, 20.719616, 19.105212, - 11.620626, 8.696235, 6.701076, 4.157477, - 2.726803, 1.795842, 0.878993, 0.206907}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0007767, -0.0003690}, - {0.0039130, -0.0019110}, - {-0.0926586, 0.0680920}, - {0.2426822, -0.1347461}, - {0.5017912, -0.1106508}, - {0.3388667, -0.3419774}, - {0.0614034, 0.1446935}, - {0.0022610, 0.4883661}, - {-0.0002587, 0.4795704}, - {0.0000707, 0.1361193}, - {-0.0000133, 0.0027374}, - {0.0000009, 0.0000421}}, - std::vector{5, 5}, std::vector{5, 5})}), - SlaterTypeAtom( - 50, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Sn - * - * Etot=-6022.972651014 Ekin=6022.972630571 - */ - SlaterTypeAtomicShell( - 0, - std::vector{94.900535, 68.137341, 52.948296, 34.761265, - 26.007709, 25.949436, 16.903961, 11.858400, - 10.176580, 4.868171, 4.006024, 3.039834, - 1.301440, 0.827032, 0.348192}, - std::vector{1, 3, 1, 3, 3, 2, 2, 3, 3, 3, 2, 2, 2, 2, 1}, - std::vector>{ - {-0.0138183, -0.0132508, -0.0068447, 0.0033716, -0.0010673}, - {0.0198562, 0.0175628, 0.0094001, -0.0047286, 0.0015475}, - {0.9410948, 0.3254143, 0.1455764, -0.0641719, 0.0182540}, - {-0.1279953, -0.2638608, -0.0986014, 0.0317580, -0.0057559}, - {-0.0749505, -0.5191222, -0.3136082, 0.1690211, -0.0541201}, - {0.2451754, 0.0125773, 0.0779480, -0.0128240, -0.0043821}, - {0.0097245, -0.3041022, -0.4121925, 0.1143258, -0.0086787}, - {-0.0023458, 0.0293897, 0.8990223, -0.0910092, -0.0217629}, - {0.0017831, -0.0262384, 0.2807362, -1.0320301, 0.4226436}, - {0.0009141, -0.0176844, -0.2110214, 0.5271259, 0.0160398}, - {-0.0013809, 0.0263304, 0.3343813, 0.7176434, -0.2702319}, - {0.0001422, -0.0024133, -0.0364427, 0.2118723, -0.5787906}, - {-0.0000059, 0.0000485, 0.0015625, -0.0032956, 0.7888065}, - {0.0000029, -0.0000167, -0.0007899, 0.0021796, 0.4667013}, - {-0.0000008, 0.0000031, 0.0002104, -0.0005747, 0.0108722}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{61.557331, 54.446852, 35.958273, 25.603693, - 20.785282, 11.749263, 9.457270, 4.402498, - 3.621333, 2.448783, 1.797727, 0.963211, - 0.565190, 0.348192}, - std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2, 2}, - std::vector>{ - {0.0158245, 0.0274683, -0.0191676, 0.0044471}, - {0.0183766, 0.0309618, -0.0214240, 0.0049585}, - {0.1048576, 0.1465037, -0.1009453, 0.0233928}, - {-0.9423005, -0.6138386, 0.3153120, -0.0680307}, - {-0.2202437, -0.1130942, -0.0001419, 0.0045469}, - {-0.0016597, 0.7732700, -0.2781282, 0.0530937}, - {-0.0022566, 0.3093412, -0.7070862, 0.1847434}, - {-0.0043002, -0.1387519, 0.1650614, 0.0459218}, - {0.0058319, 0.2084323, 1.1062552, -0.2893138}, - {-0.0001775, -0.0168521, 0.1389558, -0.2777657}, - {-0.0000665, 0.0022398, -0.0039361, 0.0281210}, - {0.0000615, -0.0008740, 0.0027254, 0.6083342}, - {-0.0000261, 0.0002544, -0.0007383, 0.4959805}, - {0.0000073, -0.0000603, 0.0001407, 0.0416434}}, - std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 0}), - SlaterTypeAtomicShell( - 2, - std::vector{55.822411, 42.711782, 22.202820, 18.939736, - 11.836843, 9.058130, 7.334322, 4.348937, - 2.914349, 1.946943, 1.009402, 0.348192}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0006748, -0.0003516}, - {0.0034267, -0.0018448}, - {-0.0229624, 0.0255010}, - {0.1790588, -0.0983034}, - {0.5136533, -0.1023303}, - {0.2881761, -0.3928070}, - {0.0922255, 0.1654587}, - {0.0034229, 0.5107462}, - {-0.0006622, 0.4847946}, - {0.0001708, 0.1134103}, - {-0.0000326, 0.0030447}, - {0.0000041, 0.0000335}}, - std::vector{5, 5}, std::vector{5, 5})}), - SlaterTypeAtom( - 51, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Sb - * - * Etot=-6313.481511833 Ekin=6313.481503701 - */ - SlaterTypeAtomicShell( - 0, - std::vector{96.798546, 69.652001, 54.100312, 35.654960, - 26.659081, 26.648000, 17.135996, 12.212107, - 10.809756, 5.084521, 4.177670, 3.294303, - 1.426771, 0.923016, 0.380412}, - std::vector{1, 3, 1, 3, 3, 2, 2, 3, 3, 3, 2, 2, 2, 2, 1}, - std::vector>{ - {-0.0141928, -0.0131150, -0.0067904, 0.0034078, -0.0011473}, - {0.0199444, 0.0171203, 0.0091802, -0.0047097, 0.0016323}, - {0.9397293, 0.3247224, 0.1458471, -0.0651759, 0.0198790}, - {-0.1306681, -0.2613933, -0.0987088, 0.0320631, -0.0065341}, - {-0.0764538, -0.5284025, -0.3150808, 0.1721080, -0.0588917}, - {0.2502062, 0.0203516, 0.0839064, -0.0157034, -0.0034135}, - {0.0106821, -0.3073575, -0.4307024, 0.1309100, -0.0141908}, - {-0.0037390, 0.0451257, 0.8336697, 0.1256863, -0.1177532}, - {0.0030187, -0.0392193, 0.3368850, -1.1840399, 0.5239394}, - {0.0012667, -0.0195442, -0.2495807, 0.7808821, -0.0559575}, - {-0.0019415, 0.0298046, 0.4083330, 0.3228149, -0.0485069}, - {0.0002286, -0.0033016, -0.0543641, 0.2950699, -0.8008331}, - {-0.0000047, 0.0000268, 0.0016560, -0.0034688, 0.8565773}, - {0.0000018, -0.0000027, -0.0007845, 0.0024001, 0.4478187}, - {-0.0000004, -0.0000013, 0.0001823, -0.0005461, 0.0095344}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{63.108478, 55.799187, 36.824657, 26.158874, - 21.264468, 12.079975, 10.066493, 4.665185, - 3.822874, 2.819023, 1.833682, 1.026448, - 0.607960, 0.380412}, - std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2, 2}, - std::vector>{ - {0.0152445, 0.0261096, -0.0188258, 0.0050029}, - {0.0177389, 0.0295452, -0.0211213, 0.0056006}, - {0.1013657, 0.1398144, -0.0994919, 0.0264012}, - {-0.9372823, -0.6061088, 0.3189534, -0.0783335}, - {-0.2210263, -0.1206951, 0.0059632, 0.0042643}, - {-0.0005558, 0.7299127, -0.1863522, 0.0335532}, - {-0.0034130, 0.3275341, -0.7442138, 0.2248847}, - {-0.0052029, -0.1989825, 0.4156953, 0.0048074}, - {0.0072537, 0.3077075, 0.7229491, -0.1874018}, - {-0.0004024, -0.0324281, 0.2244747, -0.3902175}, - {-0.0000713, 0.0022473, -0.0010878, 0.1076938}, - {0.0000724, -0.0011699, 0.0025321, 0.6266632}, - {-0.0000300, 0.0003343, -0.0003806, 0.4263521}, - {0.0000083, -0.0000806, 0.0001414, 0.0338499}}, - std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 1}), - SlaterTypeAtomicShell( - 2, - std::vector{57.719626, 44.051548, 23.600649, 19.719256, - 12.226480, 9.309346, 7.533815, 4.424274, - 3.010951, 1.978292, 1.023030, 0.380412}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0006751, -0.0003863}, - {0.0035203, -0.0020750}, - {-0.0240347, 0.0241934}, - {0.1709648, -0.0946237}, - {0.5229215, -0.1144670}, - {0.2932485, -0.4164377}, - {0.0860199, 0.1919972}, - {0.0027357, 0.5592006}, - {-0.0005220, 0.4649712}, - {0.0000965, 0.0739717}, - {-0.0000228, 0.0014905}, - {0.0000030, 0.0001087}}, - std::vector{5, 5}, std::vector{5, 5})}), - SlaterTypeAtom( - 52, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Te - * - * Etot=-6611.827941644 Ekin=6611.827930431 - */ - SlaterTypeAtomicShell( - 0, - std::vector{98.696557, 71.109902, 55.203765, 36.413466, - 27.185358, 27.176295, 17.146329, 12.624989, - 11.500387, 5.338931, 4.354008, 3.598887, - 1.543469, 1.014789, 0.439220}, - std::vector{1, 3, 1, 3, 3, 2, 2, 3, 3, 3, 2, 2, 2, 2, 1}, - std::vector>{ - {-0.0143932, -0.0130455, -0.0067416, 0.0033951, -0.0012193}, - {0.0199657, 0.0168675, 0.0090121, -0.0046249, 0.0017158}, - {0.9392786, 0.3246354, 0.1463100, -0.0661231, 0.0212964}, - {-0.1323231, -0.2635481, -0.1010178, 0.0342491, -0.0072532}, - {-0.0782091, -0.5381882, -0.3224378, 0.1775261, -0.0647529}, - {0.2537162, 0.0167374, 0.0817764, -0.0157055, -0.0046540}, - {0.0113479, -0.2978286, -0.4403559, 0.1459397, -0.0151956}, - {-0.0058402, 0.0749923, 0.7030322, 0.4593905, -0.2893801}, - {0.0047792, -0.0640411, 0.4583352, -1.4349070, 0.6897869}, - {0.0014140, -0.0224189, -0.3030897, 1.0804712, -0.1251484}, - {-0.0023001, 0.0361803, 0.5285607, -0.2525433, 0.3129503}, - {0.0003876, -0.0057986, -0.0986951, 0.4958316, -1.1398850}, - {-0.0000054, 0.0000280, 0.0020354, -0.0043522, 0.8986827}, - {0.0000022, -0.0000018, -0.0009962, 0.0032828, 0.4421499}, - {-0.0000005, -0.0000020, 0.0002393, -0.0007839, 0.0094548}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{64.685899, 57.184474, 37.739300, 26.741405, - 21.741953, 12.398140, 10.781732, 4.928817, - 3.986007, 3.099862, 2.193439, 1.200562, - 0.704625, 0.439220}, - std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2, 2}, - std::vector>{ - {0.0151440, 0.0250414, -0.0185982, 0.0055130}, - {0.0176003, 0.0283638, -0.0208815, 0.0061761}, - {0.0998026, 0.1341043, -0.0983022, 0.0290949}, - {-0.9343140, -0.5997170, 0.3235037, -0.0879742}, - {-0.2228118, -0.1289629, 0.0130857, 0.0035556}, - {0.0022257, 0.6631113, -0.0273966, -0.0162770}, - {-0.0063711, 0.3622625, -0.8355113, 0.2836807}, - {-0.0073765, -0.2807217, 0.6827556, -0.0520832}, - {0.0106251, 0.4584277, 0.2943408, -0.0174648}, - {-0.0010261, -0.0746964, 0.3298143, -0.5822654}, - {-0.0001030, 0.0043449, -0.0022837, 0.0694874}, - {0.0000940, -0.0015193, 0.0038092, 0.6741054}, - {-0.0000374, 0.0003748, -0.0000868, 0.4590286}, - {0.0000102, -0.0000883, 0.0001732, 0.0362080}}, - std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 2}), - SlaterTypeAtomicShell( - 2, - std::vector{58.017463, 44.619250, 23.468745, 20.663265, - 12.602923, 9.590733, 7.865781, 4.505846, - 3.085856, 1.975996, 1.029740, 0.439220}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0007250, -0.0004218}, - {0.0035918, -0.0021485}, - {-0.0485453, 0.0429167}, - {0.1881888, -0.1128511}, - {0.5306449, -0.1185071}, - {0.2876293, -0.4534113}, - {0.0895323, 0.2208888}, - {0.0030475, 0.6263285}, - {-0.0008033, 0.4220345}, - {0.0001623, 0.0456469}, - {-0.0000402, 0.0008071}, - {0.0000073, 0.0001145}}, - std::vector{5, 5}, std::vector{5, 5})}), - SlaterTypeAtom( - 53, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for I - * - * Etot=-6918.075874765 Ekin=6918.075851667 - */ - SlaterTypeAtomicShell( - 0, - std::vector{99.544887, 72.197354, 56.329742, 37.245551, - 27.923028, 27.919883, 17.738763, 12.821800, - 12.583482, 5.587956, 4.521078, 3.895939, - 1.664154, 1.112226, 0.508250}, - std::vector{1, 3, 1, 3, 3, 2, 2, 3, 4, 3, 2, 2, 2, 2, 1}, - std::vector>{ - {-0.0155173, -0.0137756, -0.0071152, 0.0036292, -0.0013745}, - {0.0204136, 0.0169859, 0.0090567, -0.0047029, 0.0018428}, - {0.9399270, 0.3257493, 0.1474089, -0.0674541, 0.0227067}, - {-0.1302187, -0.2566192, -0.0988619, 0.0334948, -0.0068857}, - {-0.0754311, -0.5308314, -0.3127303, 0.1756113, -0.0680776}, - {0.2498953, 0.0284192, 0.0939526, -0.0209970, -0.0045298}, - {0.0106324, -0.3235624, -0.4704189, 0.1733543, -0.0220064}, - {-0.0023242, 0.0330144, 1.0417484, -0.5273469, 0.1975418}, - {0.0013565, -0.0221871, 0.0968833, -0.3864838, 0.1998568}, - {0.0010172, -0.0221393, -0.3641140, 1.3693752, -0.2099566}, - {-0.0018215, 0.0387951, 0.6962698, -0.9461459, 0.8604314}, - {0.0004409, -0.0087909, -0.1795455, 0.8238781, -1.6350660}, - {-0.0000053, 0.0000158, 0.0024659, -0.0050630, 0.9152105}, - {0.0000025, 0.0000052, -0.0012446, 0.0041826, 0.4586327}, - {-0.0000006, -0.0000043, 0.0003127, -0.0010541, 0.0106418}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{66.299859, 58.616682, 38.696883, 27.346853, - 22.234664, 12.733619, 11.610025, 5.190359, - 4.147298, 3.429415, 2.407831, 1.325387, - 0.792179, 0.508250}, - std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2, 2}, - std::vector>{ - {0.0152038, 0.0240919, -0.0185268, 0.0059575}, - {0.0176077, 0.0272491, -0.0207655, 0.0066626}, - {0.0987903, 0.1287775, -0.0977567, 0.0313864}, - {-0.9311461, -0.5933682, 0.3294933, -0.0965045}, - {-0.2257140, -0.1375959, 0.0204090, 0.0025838}, - {0.0079736, 0.5140604, 0.3046644, -0.1395201}, - {-0.0120916, 0.4803682, -1.0946434, 0.4044950}, - {-0.0090579, -0.3568584, 0.9550797, -0.1209106}, - {0.0139820, 0.6411659, -0.2633789, 0.2882797}, - {-0.0022583, -0.1545951, 0.5543373, -0.8634674}, - {-0.0001386, 0.0057791, -0.0024413, 0.0656231}, - {0.0001258, -0.0018849, 0.0036966, 0.7009569}, - {-0.0000501, 0.0004812, -0.0007063, 0.4626981}, - {0.0000139, -0.0001093, 0.0001654, 0.0345341}}, - std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{58.715602, 45.423957, 25.126481, 21.192448, - 13.004131, 10.015551, 8.247493, 4.658977, - 3.214866, 1.994610, 0.998746, 0.508250}, - std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0007950, -0.0005190}, - {0.0037971, -0.0025554}, - {-0.0329864, 0.0317327}, - {0.1667721, -0.1009594}, - {0.5247984, -0.1126362}, - {0.2793710, -0.4702185}, - {0.1079769, 0.2106314}, - {0.0029290, 0.6741838}, - {-0.0007920, 0.3930051}, - {0.0001308, 0.0339939}, - {-0.0000396, 0.0001353}, - {0.0000103, 0.0001844}}, - std::vector{5, 5}, std::vector{5, 5})}), -}; -static const std::vector k99l_cation{ - SlaterTypeAtom(1, std::vector{}), - SlaterTypeAtom(2, std::vector{}), - SlaterTypeAtom(3, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Li - * - * Etot=-7.236415201 Ekin=7.236415202 - */ - SlaterTypeAtomicShell( - 0, - std::vector{11.218455, 5.354960, 3.261521, - 2.814254, 2.363203}, - std::vector{1, 1, 1, 2, 1}, - std::vector>{{-0.0008729}, - {0.0587322}, - {0.2907982}, - {0.0619097}, - {0.6128385}}, - std::vector{1}, std::vector{1})}), - SlaterTypeAtom( - 4, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Be - * - * Etot=-14.277394812 Ekin=14.277394812 - */ - SlaterTypeAtomicShell( - 0, - std::vector{12.893979, 7.512987, 5.403531, 4.422860, - 3.117200, 1.552788, 1.181205, 1.154250}, - std::vector{1, 2, 1, 2, 1, 2, 2, 1}, - std::vector>{{-0.0022254, 0.0005419}, - {-0.0118931, 0.0019158}, - {0.3875011, -0.0349763}, - {0.1991663, 0.0066219}, - {0.4717797, -0.1099453}, - {0.0094101, 0.2390992}, - {0.0045259, 1.1745744}, - {-0.0194427, -0.4630159}}, - std::vector{1, 1}, std::vector{1, 0})}), - SlaterTypeAtom( - 5, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for B - * - * Etot=-24.237575182 Ekin=24.237575154 - */ - SlaterTypeAtomicShell( - 0, - std::vector{19.552542, 7.836769, 6.239598, 4.180846, - 2.454754, 1.925902, 1.356578, 1.321986}, - std::vector{1, 1, 2, 1, 1, 2, 1, 2}, - std::vector>{{-0.0005259, 0.0001235}, - {0.2163033, 0.0068743}, - {0.1451222, 0.0322259}, - {0.6724596, -0.1893342}, - {-0.0030166, -0.9720114}, - {0.0040794, -0.4406588}, - {-0.0061783, 1.8229831}, - {0.0009129, 0.3672927}}, - std::vector{1, 1}, std::vector{1, 1})}), - SlaterTypeAtom( - 6, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for C - * - * Etot=-37.29222377 Ekin=37.292223758 - */ - SlaterTypeAtomicShell( - 0, - std::vector{22.454541, 9.614463, 7.721450, 5.166228, - 3.178746, 2.397569, 1.425365, 1.345184}, - std::vector{1, 1, 2, 1, 1, 2, 1, 2}, - std::vector>{{-0.0005984, 0.0001428}, - {0.1852569, 0.0086694}, - {0.1243627, 0.0286310}, - {0.7131840, -0.1798031}, - {0.0023454, -0.7995511}, - {0.0009096, -0.3147955}, - {-0.0001368, 1.8811429}, - {0.0000628, -0.0340893}}, - std::vector{1, 1}, std::vector{1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{14.444276, 6.956407, 4.615855, 3.483233, - 2.220195, 1.498940, 1.345184}, - std::vector{3, 2, 2, 2, 2, 2, 3}, - std::vector>{{0.0000857}, - {0.0092705}, - {-0.0120655}, - {0.0790120}, - {0.2559441}, - {0.6807658}, - {0.0323882}}, - std::vector{1}, std::vector{0})}), - SlaterTypeAtom( - 7, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for N - * - * Etot=-53.888005011 Ekin=53.88800501 - */ - SlaterTypeAtomicShell( - 0, - std::vector{24.925633, 11.494691, 9.276068, 6.161493, - 3.876285, 2.839197, 1.638966, 1.490012}, - std::vector{1, 1, 2, 1, 1, 2, 1, 2}, - std::vector>{{0.0007202, 0.0001677}, - {-0.1576811, 0.0095678}, - {-0.1069596, 0.0254290}, - {-0.7483314, -0.1746595}, - {-0.0093307, -0.7005232}, - {-0.0006600, -0.2212778}, - {-0.0005458, 1.6794828}, - {0.0000317, -0.0122038}}, - std::vector{1, 1}, std::vector{1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{16.238644, 8.531627, 4.960330, 3.669059, - 2.412855, 1.677083, 1.490012}, - std::vector{3, 2, 2, 2, 2, 2, 3}, - std::vector>{{0.0000982}, - {0.0062827}, - {0.0044830}, - {0.1217127}, - {0.3138426}, - {0.5833163}, - {0.0223526}}, - std::vector{2}, std::vector{0})}), - SlaterTypeAtom( - 8, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for O - * - * Etot=-74.372605677 Ekin=74.372605671 - */ - SlaterTypeAtomicShell( - 0, - std::vector{28.007046, 13.302796, 10.792436, 7.133949, - 4.615700, 3.338585, 1.841282, 1.629055}, - std::vector{1, 1, 2, 1, 1, 2, 1, 2}, - std::vector>{{0.0007370, 0.0001693}, - {-0.1450721, 0.0095572}, - {-0.0998973, 0.0226110}, - {-0.7613866, -0.1669339}, - {-0.0144516, -0.6315700}, - {-0.0009627, -0.1518039}, - {-0.0006986, 1.5407668}, - {0.0000368, -0.0064379}}, - std::vector{1, 1}, std::vector{1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{18.267737, 9.989752, 5.270533, 3.934220, - 2.650524, 1.853557, 1.629055}, - std::vector{3, 2, 2, 2, 2, 2, 3}, - std::vector>{{0.0001036}, - {0.0051311}, - {0.0262024}, - {0.1472171}, - {0.3428229}, - {0.5188278}, - {0.0171613}}, - std::vector{3}, std::vector{0})}), - SlaterTypeAtom( - 9, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for F - * - * Etot=-98.831720195 Ekin=98.831720181 - */ - SlaterTypeAtomicShell( - 0, - std::vector{31.450094, 15.057760, 12.278272, 8.102550, - 5.356575, 3.896304, 2.053128, 1.699484}, - std::vector{1, 1, 2, 1, 1, 2, 1, 2}, - std::vector>{{0.0006932, 0.0001575}, - {-0.1374212, 0.0099251}, - {-0.0955170, 0.0209848}, - {-0.7683816, -0.1610834}, - {-0.0182997, -0.5929072}, - {-0.0011950, -0.0993401}, - {-0.0008885, 1.4467923}, - {0.0000325, -0.0009581}}, - std::vector{1, 1}, std::vector{1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{20.487784, 11.578430, 5.669336, 4.138776, - 2.810319, 1.955380, 1.699484}, - std::vector{3, 2, 2, 2, 2, 2, 3}, - std::vector>{{0.0001017}, - {0.0040208}, - {0.0541934}, - {0.1861459}, - {0.3445465}, - {0.4634053}, - {0.0154226}}, - std::vector{3}, std::vector{1})}), - SlaterTypeAtom( - 10, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Ne - * - * Etot=-127.817814121 Ekin=127.817814176 - */ - SlaterTypeAtomicShell( - 0, - std::vector{34.921304, 16.836113, 13.786492, 9.073331, - 5.971493, 4.346384, 2.266111, 1.792539}, - std::vector{1, 1, 2, 1, 1, 2, 1, 2}, - std::vector>{{0.0006517, 0.0001338}, - {-0.1300724, 0.0145852}, - {-0.0911229, 0.0240362}, - {-0.7765145, -0.1814771}, - {-0.0210099, -0.5609139}, - {-0.0012269, -0.0606112}, - {-0.0010239, 1.3920991}, - {0.0000318, 0.0016472}}, - std::vector{1, 1}, std::vector{1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{22.917554, 13.143059, 6.237158, 4.379686, - 2.949963, 2.064486, 1.792539}, - std::vector{3, 2, 2, 2, 2, 2, 3}, - std::vector>{{0.0000994}, - {0.0033089}, - {0.0737967}, - {0.2239485}, - {0.3524439}, - {0.4087274}, - {0.0118909}}, - std::vector{3}, std::vector{2})}), - SlaterTypeAtom( - 11, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Na - * - * Etot=-161.676962609 Ekin=161.676962476 - */ - SlaterTypeAtomicShell( - 0, - std::vector{38.286368, 18.558412, 15.257782, 10.016950, - 6.613006, 4.947267, 2.474614, 1.895886}, - std::vector{1, 1, 2, 1, 1, 2, 1, 2}, - std::vector>{{-0.0006231, 0.0001173}, - {0.1289430, 0.0176200}, - {0.0914534, 0.0257231}, - {0.7763334, -0.1956336}, - {0.0215878, -0.5325836}, - {0.0015130, -0.0307722}, - {0.0011207, 1.3468561}, - {-0.0000302, 0.0026824}}, - std::vector{1, 1}, std::vector{1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{25.035874, 14.553626, 6.758888, 4.571932, - 3.037726, 2.162522, 1.895886}, - std::vector{3, 2, 2, 2, 2, 2, 3}, - std::vector>{{0.0000918}, - {0.0029693}, - {0.0948327}, - {0.2647974}, - {0.3614230}, - {0.3465004}, - {0.0078852}}, - std::vector{3}, std::vector{3})}), - SlaterTypeAtom( - 12, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Mg - * - * Etot=-199.371809657 Ekin=199.371809657 - */ - SlaterTypeAtomicShell( - 0, - std::vector{30.489574, 16.928524, 14.613007, 10.060309, - 5.113615, 3.040431, 2.740295, 1.461943, - 1.120710, 1.040615}, - std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, - std::vector>{ - {0.0006381, 0.0002759, -0.0000503}, - {-0.3590905, 0.0587311, -0.0150626}, - {-0.1990386, 0.0551448, -0.0140141}, - {-0.4741561, -0.4445466, 0.1003790}, - {-0.0023402, 0.3903349, -0.1201024}, - {0.0004358, -0.5219190, 0.0686226}, - {-0.0006306, 1.2277256, -0.3378383}, - {0.0001132, 0.0138485, 0.4161351}, - {0.0000004, 0.0023073, 0.5688742}, - {-0.0002397, -0.0420458, 0.1486247}}, - std::vector{1, 1, 1}, std::vector{1, 1, 0}), - SlaterTypeAtomicShell( - 1, - std::vector{27.569118, 15.967731, 7.248739, 4.754054, - 3.082852, 2.257316, 1.040615}, - std::vector{3, 2, 2, 2, 2, 2, 3}, - std::vector>{{0.0000884}, - {0.0028602}, - {0.1231105}, - {0.3114869}, - {0.5050633}, - {0.1240642}, - {0.0002805}}, - std::vector{3}, std::vector{3})}), - SlaterTypeAtom( - 13, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Al - * - * Etot=-241.674670411 Ekin=241.674670713 - */ - SlaterTypeAtomicShell( - 0, - std::vector{32.296386, 18.512920, 15.998712, 10.978117, - 5.628319, 3.751762, 3.500398, 1.701856, - 1.258305, 1.142189}, - std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, - std::vector>{ - {0.0006361, 0.0002728, -0.0000820}, - {-0.3440437, 0.0623928, -0.0144223}, - {-0.1939113, 0.0565499, -0.0131978}, - {-0.4935399, -0.4610859, 0.1017995}, - {-0.0014659, 0.3297871, -0.1589242}, - {0.0011555, -0.2665428, -0.0810561}, - {-0.0016352, 1.0191844, -0.2726152}, - {0.0002794, -0.0014236, 0.4002417}, - {0.0000213, -0.0001947, 0.4901999}, - {-0.0006048, 0.0034832, 0.3115090}}, - std::vector{1, 1, 1}, std::vector{1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{30.684557, 17.454878, 7.832108, 5.026460, - 3.397058, 2.323988, 1.142189}, - std::vector{3, 2, 2, 2, 2, 2, 3}, - std::vector>{{0.0000824}, - {0.0026588}, - {0.1407670}, - {0.3392928}, - {0.5259332}, - {0.0502777}, - {0.0002970}}, - std::vector{3}, std::vector{3})}), - SlaterTypeAtom( - 14, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Si - * - * Etot=-288.573130997 Ekin=288.573130976 - */ - SlaterTypeAtomicShell( - 0, - std::vector{34.793099, 19.983744, 17.313530, 11.902721, - 6.092679, 4.310043, 4.008864, 2.050620, - 1.491987, 1.082471}, - std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, - std::vector>{ - {0.0005962, 0.0002624, -0.0000838}, - {-0.3353354, 0.0664880, -0.0181474}, - {-0.1880051, 0.0578910, -0.0158254}, - {-0.5071434, -0.4740273, 0.1180100}, - {-0.0013365, 0.2908872, -0.1834909}, - {0.0010953, -0.2408478, -0.1359697}, - {-0.0017617, 1.0346409, -0.2417828}, - {0.0001144, 0.0002153, 0.3547082}, - {0.0001330, -0.0006158, 0.4507824}, - {-0.0003908, 0.0018110, 0.3954924}}, - std::vector{1, 1, 1}, std::vector{1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{33.691090, 19.882253, 11.295611, 7.396430, - 5.827720, 4.889860, 3.362886, 2.617048, - 1.153748, 1.082471}, - std::vector{2, 2, 4, 2, 3, 4, 2, 3, 2, 3}, - std::vector>{ - {-0.0001124, 0.0000270}, - {0.0032217, -0.0007130}, - {-0.0078257, 0.0008398}, - {0.4324713, -0.0841347}, - {0.3549870, -0.0194416}, - {0.0874609, 0.0102279}, - {0.2180429, -0.2820027}, - {0.0069988, -0.0634605}, - {0.0009503, 1.0631962}, - {-0.0000526, 0.0867202}}, - std::vector{3, 1}, std::vector{3, 0})}), - SlaterTypeAtom( - 15, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for P - * - * Etot=-340.349775833 Ekin=340.349776116 - */ - SlaterTypeAtomicShell( - 0, - std::vector{38.181169, 21.205740, 18.450969, 12.744580, - 6.751577, 4.865898, 4.474991, 2.361960, - 1.695251, 1.199982}, - std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, - std::vector>{ - {0.0005190, 0.0002508, -0.0000802}, - {-0.3479806, 0.0683033, -0.0208860}, - {-0.1896623, 0.0571658, -0.0174677}, - {-0.4929711, -0.4834348, 0.1297079}, - {-0.0003575, 0.1955318, -0.1758223}, - {0.0018506, -0.3117828, -0.1453819}, - {-0.0031639, 1.1968955, -0.2789016}, - {0.0000879, 0.0009384, 0.3554042}, - {0.0001357, 0.0001069, 0.4396081}, - {-0.0003388, 0.0001748, 0.4217097}}, - std::vector{1, 1, 1}, std::vector{1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{36.179826, 22.490304, 12.983974, 8.202715, - 6.407117, 5.290358, 3.328350, 2.631487, - 1.329479, 1.199982}, - std::vector{2, 2, 4, 2, 3, 4, 2, 3, 2, 3}, - std::vector>{ - {-0.0001255, 0.0000334}, - {0.0023625, -0.0005530}, - {-0.0035419, -0.0002165}, - {0.4401183, -0.1031732}, - {0.4444320, -0.0742596}, - {0.1254342, -0.0141574}, - {0.0937758, -0.2588732}, - {0.0010757, 0.0144892}, - {0.0012343, 1.0531228}, - {-0.0000704, 0.0780512}}, - std::vector{3, 2}, std::vector{3, 0})}), - SlaterTypeAtom( - 16, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for S - * - * Etot=-397.173182672 Ekin=397.173182902 - */ - SlaterTypeAtomicShell( - 0, - std::vector{41.218079, 22.586498, 19.711791, 13.683736, - 7.190680, 5.486663, 5.004489, 2.655271, - 1.888789, 1.312850}, - std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, - std::vector>{ - {0.0004707, 0.0002372, -0.0000763}, - {-0.3419043, 0.0734009, -0.0244890}, - {-0.1831483, 0.0589310, -0.0196349}, - {-0.5044034, -0.4954328, 0.1418930}, - {-0.0004144, 0.1178072, -0.2216397}, - {0.0017211, -0.3302621, -0.2198062}, - {-0.0030945, 1.2894052, -0.1805025}, - {0.0000437, 0.0015659, 0.3695179}, - {0.0000568, -0.0005140, 0.4332872}, - {-0.0001231, 0.0016437, 0.4167349}}, - std::vector{1, 1, 1}, std::vector{1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{38.722620, 23.967182, 13.185059, 8.930078, - 7.068496, 5.911151, 3.720582, 2.375635, - 1.457182, 1.312850}, - std::vector{2, 2, 4, 2, 3, 4, 2, 3, 2, 3}, - std::vector>{{0.0001197, 0.0000274}, - {-0.0022504, -0.0004842}, - {0.0036841, -0.0010597}, - {-0.4329361, -0.1158339}, - {-0.4385415, -0.1060264}, - {-0.1217259, -0.0459839}, - {-0.1066655, -0.1760189}, - {-0.0002544, 0.1048132}, - {-0.0009481, 0.9709810}, - {0.0001319, 0.0517472}}, - std::vector{3, 3}, std::vector{3, 0})}), - SlaterTypeAtom( - 17, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Cl - * - * Etot=-459.048590564 Ekin=459.048590546 - */ - SlaterTypeAtomicShell( - 0, - std::vector{44.031394, 23.995962, 20.988580, 14.596904, - 7.765414, 6.066785, 5.496206, 3.020085, - 2.105889, 1.370245}, - std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, - std::vector>{ - {-0.0004405, 0.0002289, -0.0000737}, - {0.3379044, 0.0754831, -0.0286536}, - {0.1795108, 0.0588621, -0.0222061}, - {0.5115036, -0.5022667, 0.1580000}, - {-0.0010683, -0.0012269, -0.2024156}, - {-0.0030354, -0.4153756, -0.2135670}, - {0.0055606, 1.4861077, -0.1863398}, - {-0.0000324, 0.0023314, 0.3954535}, - {-0.0000404, 0.0001914, 0.4715283}, - {0.0000592, 0.0004336, 0.3353559}}, - std::vector{1, 1, 1}, std::vector{1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{40.716974, 27.023335, 15.098366, 9.729816, - 7.683095, 6.407885, 4.024439, 2.879577, - 1.576178, 1.370245}, - std::vector{2, 2, 4, 2, 3, 4, 2, 3, 2, 3}, - std::vector>{ - {-0.0001465, 0.0000382}, - {0.0016952, -0.0003804}, - {-0.0014493, -0.0013191}, - {0.4251351, -0.1241108}, - {0.4582471, -0.1394890}, - {0.1222902, -0.0678899}, - {0.0910895, -0.1175171}, - {0.0004342, 0.1327532}, - {0.0016382, 0.9389690}, - {-0.0000453, 0.0567225}}, - std::vector{3, 3}, std::vector{3, 1})}), - SlaterTypeAtom( - 18, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Ar - * - * Etot=-526.274534168 Ekin=526.274534125 - */ - SlaterTypeAtomicShell( - 0, - std::vector{46.331015, 25.548587, 22.367307, 15.534609, - 8.247562, 6.654266, 6.002988, 3.324836, - 2.287129, 1.445917}, - std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, - std::vector>{ - {-0.0004309, 0.0002188, -0.0000809}, - {0.3263347, 0.0763964, -0.0310652}, - {0.1744946, 0.0585132, -0.0235645}, - {0.5275146, -0.5064536, 0.1691384}, - {-0.0052807, -0.1675905, -0.2090023}, - {-0.0069316, -0.5349609, -0.2310399}, - {0.0129751, 1.7604617, -0.1489902}, - {-0.0000541, 0.0029013, 0.4387668}, - {-0.0000237, 0.0004803, 0.4888735}, - {0.0000293, 0.0001777, 0.2636181}}, - std::vector{1, 1, 1}, std::vector{1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{43.087509, 29.402017, 16.361110, 10.508043, - 8.278760, 6.839373, 4.097471, 2.976452, - 1.665758, 1.445917}, - std::vector{2, 2, 4, 2, 3, 4, 2, 3, 2, 3}, - std::vector>{ - {-0.0001504, 0.0000384}, - {0.0014071, -0.0002968}, - {-0.0001129, -0.0018472}, - {0.4226293, -0.1404732}, - {0.4876776, -0.1982277}, - {0.1304970, -0.1157987}, - {0.0563709, 0.0246171}, - {0.0002690, 0.1924433}, - {0.0021016, 0.8625749}, - {-0.0000024, 0.0427211}}, - std::vector{3, 3}, std::vector{3, 2})}), - SlaterTypeAtom( - 19, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for K - * - * Etot=-599.017579304 Ekin=599.017579802 - */ - SlaterTypeAtomicShell( - 0, - std::vector{48.500215, 27.237366, 23.845026, 16.459968, - 8.677200, 7.307612, 6.587645, 3.570365, - 2.457086, 1.530063}, - std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, - std::vector>{ - {0.0004340, 0.0002126, -0.0000714}, - {-0.3115065, 0.0734156, -0.0325158}, - {-0.1697595, 0.0558916, -0.0246131}, - {-0.5470770, -0.5038839, 0.1771697}, - {0.0313619, -0.5408956, -0.3627896}, - {0.0298369, -0.7710328, -0.3912260}, - {-0.0592319, 2.3470171, 0.1571758}, - {0.0001862, 0.0038665, 0.4708517}, - {-0.0001790, 0.0000851, 0.4800659}, - {0.0002412, 0.0007546, 0.2315453}}, - std::vector{1, 1, 1}, std::vector{1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{45.464745, 32.055879, 17.643385, 11.285946, - 8.917247, 7.386591, 4.520369, 3.218533, - 1.789225, 1.530063}, - std::vector{2, 2, 4, 2, 3, 4, 2, 3, 2, 3}, - std::vector>{ - {-0.0001615, 0.0000385}, - {0.0011888, -0.0002331}, - {0.0005381, -0.0020344}, - {0.4155590, -0.1455431}, - {0.4909839, -0.2190036}, - {0.1268360, -0.1304272}, - {0.0614818, 0.0688736}, - {0.0002853, 0.2169543}, - {0.0003745, 0.8336104}, - {-0.0000547, 0.0395011}}, - std::vector{3, 3}, std::vector{3, 3})}), - SlaterTypeAtom( - 20, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Ca - * - * Etot=-676.570012133 Ekin=676.570011413 - */ - SlaterTypeAtomicShell( - 0, - std::vector{46.826729, 26.932592, 24.414308, 20.740056, - 13.257979, 7.629463, 6.414563, 4.199025, - 2.932248, 2.139810, 1.063151, 0.912488}, - std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0013507, -0.0001507, -0.0000629, 0.0000289}, - {-0.0146473, -0.0024068, 0.0025099, -0.0009068}, - {0.7237433, -0.4466923, 0.1515407, -0.0415726}, - {0.3277337, -0.3582898, 0.1278590, -0.0357141}, - {0.0053740, -0.5918091, 0.1789414, -0.0450552}, - {-0.0007797, 0.1025515, -0.1922459, 0.0669014}, - {0.0034271, 1.7559194, -0.5872343, 0.1571400}, - {0.0000430, 0.0104057, 0.4276799, -0.1569863}, - {-0.0001103, -0.0021200, 0.6756945, -0.1788498}, - {0.0000488, 0.0011472, 0.0693289, -0.1578010}, - {-0.0000239, -0.0003739, -0.0012364, 0.7445941}, - {0.0000161, 0.0002265, 0.0015668, 0.3800610}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), - SlaterTypeAtomicShell( - 1, - std::vector{36.709506, 27.615969, 20.512304, 11.829735, - 9.266923, 7.563502, 4.264903, 3.023909, - 1.893422, 0.912488}, - std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, - std::vector>{{0.0005156, -0.0001618}, - {-0.0031550, 0.0007140}, - {-0.0039888, -0.0005556}, - {0.4447597, -0.1741201}, - {0.5172994, -0.2906277}, - {0.1166037, -0.1787580}, - {0.0227334, 0.2856854}, - {-0.0000313, 0.3851140}, - {0.0000942, 0.6061761}, - {-0.0000143, 0.0013617}}, - std::vector{3, 3}, std::vector{3, 3})}), - SlaterTypeAtom( - 21, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Sc - * - * Etot=-759.539143556 Ekin=759.539143095 - */ - SlaterTypeAtomicShell( - 0, - std::vector{49.059902, 28.467031, 25.707095, 21.871156, - 14.040385, 8.185364, 6.790907, 4.525666, - 3.229604, 2.464173, 1.144467, 0.947921}, - std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0013744, -0.0001741, -0.0000600, 0.0000311}, - {-0.0141542, -0.0020292, 0.0024021, -0.0009679}, - {0.7213858, -0.4525443, 0.1558072, -0.0423202}, - {0.3295350, -0.3593745, 0.1302830, -0.0362668}, - {0.0057999, -0.6049503, 0.1839606, -0.0444049}, - {-0.0007828, 0.0963132, -0.2004106, 0.0714847}, - {0.0032755, 1.7752813, -0.5992239, 0.1571996}, - {0.0000419, 0.0109895, 0.4130271, -0.1547434}, - {-0.0001187, -0.0025258, 0.6397958, -0.1612000}, - {0.0000513, 0.0013380, 0.1253641, -0.1637958}, - {-0.0000155, -0.0001981, 0.0001155, 0.7368654}, - {0.0000100, 0.0001471, 0.0004046, 0.3750104}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), - SlaterTypeAtomicShell( - 1, - std::vector{38.544981, 29.363523, 21.948177, 12.643064, - 9.964613, 8.157957, 4.538867, 3.265690, - 2.023922, 0.947921}, - std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, - std::vector>{{0.0004909, -0.0001680}, - {-0.0027070, 0.0006194}, - {-0.0026896, -0.0008905}, - {0.4335757, -0.1752494}, - {0.5194725, -0.2972561}, - {0.1222477, -0.1824344}, - {0.0240491, 0.3005787}, - {-0.0001993, 0.4172178}, - {0.0002814, 0.5652231}, - {-0.0000107, 0.0011792}}, - std::vector{3, 3}, std::vector{3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{18.357069, 13.998989, 6.408209, 5.251401, - 2.999535, 2.286812, 1.324813, 0.947921}, - std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{{0.0012672}, - {0.0058217}, - {0.0797977}, - {0.0891597}, - {0.4127642}, - {0.2378400}, - {0.3368157}, - {0.0131812}}, - std::vector{1}, std::vector{0})}), - SlaterTypeAtom( - 22, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Ti - * - * Etot=-848.203400164 Ekin=848.203399259 - */ - SlaterTypeAtomicShell( - 0, - std::vector{51.054089, 29.826418, 26.886993, 22.903449, - 14.743954, 8.626215, 7.241417, 5.000569, - 3.610119, 2.756584, 1.205403, 0.975361}, - std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0014110, -0.0001994, -0.0000514, 0.0000297}, - {-0.0140914, -0.0017324, 0.0022513, -0.0009193}, - {0.7236904, -0.4683748, 0.1638083, -0.0439876}, - {0.3272178, -0.3687321, 0.1355344, -0.0373086}, - {0.0045472, -0.6343711, 0.1978280, -0.0472941}, - {-0.0009743, 0.0972926, -0.2125113, 0.0755472}, - {0.0039199, 1.8198863, -0.6250466, 0.1620248}, - {0.0001146, 0.0120534, 0.3486921, -0.1312893}, - {-0.0001735, -0.0021755, 0.6278751, -0.1650577}, - {0.0000670, 0.0012404, 0.2129895, -0.1690146}, - {-0.0000154, -0.0000666, 0.0011519, 0.7445441}, - {0.0000097, 0.0001168, -0.0001114, 0.3553040}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), - SlaterTypeAtomicShell( - 1, - std::vector{40.380457, 31.345684, 23.398255, 13.532375, - 10.724850, 8.792957, 4.604777, 3.480043, - 2.151940, 0.975361}, - std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, - std::vector>{{0.0005183, -0.0001725}, - {-0.0022986, 0.0005191}, - {-0.0013068, -0.0011567}, - {0.4181733, -0.1696369}, - {0.5233268, -0.2896069}, - {0.1337181, -0.1758470}, - {0.0237843, 0.2981797}, - {-0.0011755, 0.4174306}, - {0.0007040, 0.5448154}, - {-0.0000190, 0.0010979}}, - std::vector{3, 3}, std::vector{3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{19.217589, 14.756988, 6.708481, 5.510605, - 3.130957, 2.406248, 1.427287, 0.975361}, - std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{{0.0014156}, - {0.0062383}, - {0.0972491}, - {0.1069795}, - {0.4439239}, - {0.2311861}, - {0.2806244}, - {0.0051557}}, - std::vector{2}, std::vector{0})}), - SlaterTypeAtom( - 23, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for V - * - * Etot=-942.670783347 Ekin=942.67078366 - */ - SlaterTypeAtomicShell( - 0, - std::vector{61.913739, 33.257642, 29.218779, 25.396152, - 19.166060, 11.604185, 9.324325, 8.763737, - 5.579454, 3.914557, 2.854948, 1.080967}, - std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, - std::vector>{ - {0.0005695, -0.0001650, 0.0000027}, - {-0.0068804, -0.0001257, 0.0011416}, - {0.6843775, -0.3433807, 0.1266037}, - {0.3303080, -0.2134003, 0.0828371}, - {0.0466678, -0.2540462, 0.0915173}, - {0.0015275, 0.3954915, -0.1413273}, - {-0.0024708, 0.7753106, -0.2984144}, - {-0.0002154, 0.2743448, -0.2858991}, - {-0.0000188, 0.0092108, 0.3189353}, - {-0.0000356, 0.0007623, 0.6438019}, - {0.0000022, 0.0004552, 0.2557449}, - {-0.0000004, -0.0000003, 0.0007283}}, - std::vector{1, 1, 1}, std::vector{1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{41.659118, 33.163417, 25.266125, 14.217441, - 11.307604, 9.281456, 4.869342, 3.729061, - 2.218956, 1.080967}, - std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, - std::vector>{{0.0005444, -0.0002166}, - {-0.0021447, 0.0005476}, - {-0.0009795, -0.0011096}, - {0.4196007, -0.1723165}, - {0.5239693, -0.2966805}, - {0.1298068, -0.1777800}, - {0.0234317, 0.3206809}, - {-0.0010367, 0.3885839}, - {0.0009180, 0.5646447}, - {-0.0000061, 0.0010931}}, - std::vector{3, 3}, std::vector{3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{20.434420, 15.682969, 7.045584, 5.769930, - 3.201405, 2.409510, 1.413679, 1.080967}, - std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{{0.0012879}, - {0.0057588}, - {0.1040543}, - {0.1155919}, - {0.4366822}, - {0.2133536}, - {0.2736247}, - {0.0479134}}, - std::vector{4}, std::vector{0})}), - SlaterTypeAtom( - 24, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Cr - * - * Etot=-1043.139393011 Ekin=1043.139393255 - */ - SlaterTypeAtomicShell( - 0, - std::vector{63.642624, 34.903178, 30.519477, 26.478029, - 19.488185, 12.033340, 9.989731, 9.138198, - 5.910062, 4.127722, 2.997876, 1.139500}, - std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, - std::vector>{ - {0.0006238, -0.0001700, -0.0000104}, - {-0.0069634, -0.0002247, 0.0013557}, - {0.6845380, -0.3660586, 0.1339027}, - {0.3368015, -0.2370729, 0.0920055}, - {0.0432390, -0.2957423, 0.1004640}, - {0.0022752, 0.4017948, -0.1571419}, - {-0.0059438, 0.8608776, -0.3200947}, - {-0.0003459, 0.2579397, -0.2812644}, - {0.0000153, 0.0084314, 0.3299124}, - {-0.0000489, 0.0011197, 0.6466228}, - {0.0000064, 0.0003768, 0.2503798}, - {-0.0000007, 0.0000051, 0.0007242}}, - std::vector{1, 1, 1}, std::vector{1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{43.775129, 34.909328, 26.686822, 14.945896, - 11.935429, 9.815862, 5.244912, 3.976645, - 2.344857, 1.139500}, - std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, - std::vector>{{0.0005164, -0.0002040}, - {-0.0019458, 0.0004928}, - {-0.0006679, -0.0011245}, - {0.4174336, -0.1759278}, - {0.5234438, -0.3061616}, - {0.1287976, -0.1829794}, - {0.0253353, 0.3313764}, - {-0.0007669, 0.3975906}, - {0.0009423, 0.5594122}, - {-0.0000036, 0.0011658}}, - std::vector{3, 3}, std::vector{3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{21.704945, 16.633117, 7.338995, 6.032009, - 3.400197, 2.572565, 1.509219, 1.139500}, - std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{{0.0012835}, - {0.0058799}, - {0.1186526}, - {0.1207461}, - {0.4425691}, - {0.2107620}, - {0.2574073}, - {0.0393307}}, - std::vector{5}, std::vector{0})}), - SlaterTypeAtom( - 25, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Mn - * - * Etot=-1149.649382169 Ekin=1149.649382175 - */ - SlaterTypeAtomicShell( - 0, - std::vector{55.426379, 33.872469, 30.579180, 26.040186, - 16.959344, 10.591531, 8.185599, 5.496562, - 3.876864, 2.817217, 1.840470, 1.043421}, - std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, - std::vector>{ - {0.0018335, -0.0004037, -0.0000380, 0.0000195}, - {-0.0146756, -0.0000230, 0.0019222, -0.0005682}, - {0.7238474, -0.4795200, 0.1643789, -0.0427564}, - {0.3279908, -0.3728588, 0.1360824, -0.0357546}, - {-0.0002503, -0.6488545, 0.1792920, -0.0437066}, - {-0.0024215, 0.0444345, -0.2122333, 0.0634878}, - {0.0079989, 1.8836813, -0.6070855, 0.1520821}, - {0.0000186, 0.0086000, 0.5146860, -0.2050341}, - {-0.0001188, -0.0014916, 0.6005767, -0.2179228}, - {0.0000718, 0.0009599, 0.0691700, -0.2460118}, - {-0.0000285, -0.0003117, -0.0018892, -0.1991513}, - {0.0000098, 0.0004775, 0.0028266, 1.4028190}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), - SlaterTypeAtomicShell( - 1, - std::vector{45.160487, 36.425345, 17.513833, 15.333053, - 12.171423, 9.925570, 4.884277, 3.881362, - 2.443865, 1.043421}, - std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, - std::vector>{{0.0004671, -0.0002825}, - {-0.0015859, 0.0009352}, - {0.0069050, 0.0069608}, - {0.4403519, -0.1885147}, - {0.5234102, -0.3353237}, - {0.1084696, -0.1646224}, - {0.0121603, 0.4647168}, - {-0.0004651, 0.4223264}, - {0.0006119, 0.4095522}, - {-0.0000042, 0.0007356}}, - std::vector{3, 3}, std::vector{3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{22.909411, 17.574256, 7.648261, 6.276301, - 3.533695, 2.682042, 1.626089, 1.043421}, - std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{{0.0013545}, - {0.0062423}, - {0.1420855}, - {0.1402108}, - {0.4865370}, - {0.2127448}, - {0.1846033}, - {0.0009371}}, - std::vector{5}, std::vector{0})}), - SlaterTypeAtom( - 26, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Fe - * - * Etot=-1262.213011144 Ekin=1262.213009361 - */ - SlaterTypeAtomicShell( - 0, - std::vector{58.921604, 35.749977, 32.011180, 27.362330, - 17.822536, 10.925436, 8.619044, 5.934390, - 4.217590, 3.109311, 2.048759, 1.058581}, - std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, - std::vector>{ - {0.0016020, -0.0002968, -0.0000321, 0.0000187}, - {-0.0130682, -0.0007217, 0.0017648, -0.0005706}, - {0.7177788, -0.4819340, 0.1713246, -0.0430477}, - {0.3321052, -0.3695623, 0.1382057, -0.0352188}, - {0.0047755, -0.6659565, 0.2065023, -0.0483298}, - {-0.0011592, 0.0516262, -0.2102670, 0.0631520}, - {0.0040129, 1.8901577, -0.6492464, 0.1570241}, - {0.0000309, 0.0096256, 0.4600864, -0.1761478}, - {-0.0001166, -0.0015131, 0.6195035, -0.2063082}, - {0.0000647, 0.0010640, 0.1150377, -0.2131432}, - {-0.0000212, -0.0002515, -0.0018243, -0.1884242}, - {0.0000056, 0.0003372, 0.0023805, 1.3333228}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), - SlaterTypeAtomicShell( - 1, - std::vector{47.283708, 38.579601, 18.556459, 15.945298, - 12.683425, 10.333394, 5.047108, 4.022037, - 2.539719, 1.058581}, - std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, - std::vector>{{0.0004594, -0.0002966}, - {-0.0014223, 0.0009123}, - {0.0073434, 0.0065632}, - {0.4456285, -0.1939462}, - {0.5227408, -0.3438206}, - {0.1026310, -0.1641472}, - {0.0111735, 0.5093886}, - {-0.0004553, 0.4238623}, - {0.0006780, 0.3741202}, - {-0.0000039, 0.0007074}}, - std::vector{3, 3}, std::vector{3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{24.151149, 18.502081, 7.967724, 6.538034, - 3.668271, 2.790752, 1.708843, 1.058581}, - std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{{0.0013116}, - {0.0061287}, - {0.1549814}, - {0.1480021}, - {0.4812957}, - {0.1926513}, - {0.1913089}, - {0.0037473}}, - std::vector{5}, std::vector{1})}), - SlaterTypeAtom( - 27, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Co - * - * Etot=-1381.128748962 Ekin=1381.128748178 - */ - SlaterTypeAtomicShell( - 0, - std::vector{67.496474, 39.155732, 34.186190, 29.520403, - 21.144832, 13.631425, 11.183718, 10.403162, - 6.817563, 4.747008, 3.434196, 1.212142}, - std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, - std::vector>{ - {0.0009036, -0.0002453, -0.0000038}, - {-0.0083420, 0.0001878, 0.0011829}, - {0.6899407, -0.3989003, 0.1451680}, - {0.3436444, -0.2727763, 0.1053719}, - {0.0288215, -0.3529380, 0.1126571}, - {0.0012758, 0.3721613, -0.1713230}, - {-0.0038379, 1.0090924, -0.3605983}, - {-0.0000602, 0.2361916, -0.2735667}, - {-0.0000705, 0.0084847, 0.3589734}, - {-0.0000050, 0.0011514, 0.6478970}, - {-0.0000058, 0.0003798, 0.2326551}, - {0.0000003, 0.0000067, 0.0009348}}, - std::vector{1, 1, 1}, std::vector{1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{49.592869, 39.477482, 19.512676, 16.673142, - 13.333803, 10.878716, 5.415827, 4.289946, - 2.615652, 1.212142}, - std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, - std::vector>{{0.0003689, -0.0002460}, - {-0.0013412, 0.0008744}, - {0.0053602, 0.0068328}, - {0.4426844, -0.1943389}, - {0.5234879, -0.3462100}, - {0.1047917, -0.1684569}, - {0.0124798, 0.4961583}, - {-0.0003313, 0.4076930}, - {0.0008585, 0.4125209}, - {0.0000097, 0.0008242}}, - std::vector{3, 3}, std::vector{3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{25.360930, 19.431865, 8.292261, 6.786806, - 3.803809, 2.832696, 1.640045, 1.212142}, - std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{{0.0012034}, - {0.0056485}, - {0.1582785}, - {0.1458263}, - {0.4556616}, - {0.1997187}, - {0.2139434}, - {0.0289090}}, - std::vector{5}, std::vector{3})}), - SlaterTypeAtom( - 28, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Ni - * - * Etot=-1506.591098366 Ekin=1506.591100054 - */ - SlaterTypeAtomicShell( - 0, - std::vector{70.729443, 40.874837, 35.511860, 30.743355, - 21.856456, 14.088234, 11.708916, 10.777461, - 7.085723, 4.926433, 3.540263, 1.240388}, - std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, - std::vector>{ - {0.0008182, -0.0002173, -0.0000318}, - {-0.0075894, 0.0000112, 0.0015597}, - {0.6894529, -0.4132680, 0.1471125}, - {0.3431853, -0.2798549, 0.1070675}, - {0.0333722, -0.3904624, 0.1144908}, - {0.0024364, 0.3717334, -0.1901565}, - {-0.0082845, 1.0701416, -0.3632219}, - {-0.0002786, 0.2251446, -0.2590979}, - {-0.0000068, 0.0079933, 0.3690958}, - {-0.0000304, 0.0012267, 0.6549290}, - {0.0000019, 0.0003455, 0.2164717}, - {-0.0000002, 0.0000072, 0.0006191}}, - std::vector{1, 1, 1}, std::vector{1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{51.337479, 40.743217, 20.807337, 17.513613, - 14.089201, 11.498336, 5.414607, 4.404412, - 2.712694, 1.240388}, - std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, - std::vector>{{0.0003800, -0.0002636}, - {-0.0013907, 0.0009608}, - {0.0020599, 0.0076670}, - {0.4329772, -0.1898102}, - {0.5281689, -0.3392048}, - {0.1136502, -0.1642985}, - {0.0131123, 0.5236154}, - {-0.0011108, 0.3871782}, - {0.0011030, 0.3866437}, - {0.0000026, 0.0008289}}, - std::vector{3, 3}, std::vector{3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{26.544851, 20.330270, 8.617473, 7.032645, - 3.934168, 2.920576, 1.683692, 1.240388}, - std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{{0.0011811}, - {0.0055770}, - {0.1698116}, - {0.1531816}, - {0.4568968}, - {0.1967519}, - {0.2027129}, - {0.0253192}}, - std::vector{5}, std::vector{4})}), - SlaterTypeAtom( - 29, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Cu - * - * Etot=-1638.728241711 Ekin=1638.728242564 - */ - SlaterTypeAtomicShell( - 0, - std::vector{72.576390, 42.161112, 36.610202, 31.708712, - 22.469954, 14.638358, 12.456345, 11.237667, - 7.315857, 5.096873, 3.664368, 1.272903}, - std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, - std::vector>{ - {0.0008468, -0.0002316, -0.0000355}, - {-0.0077985, 0.0001291, 0.0015642}, - {0.6943284, -0.4364068, 0.1537632}, - {0.3405675, -0.2952454, 0.1119098}, - {0.0288044, -0.4217387, 0.1199788}, - {0.0017302, 0.3763935, -0.2000861}, - {-0.0064270, 1.1248907, -0.3734866}, - {-0.0001853, 0.2298157, -0.2541269}, - {-0.0000383, 0.0081142, 0.3839052}, - {-0.0000152, 0.0011001, 0.6477049}, - {-0.0000018, 0.0003541, 0.2069560}, - {0.0000001, 0.0000065, 0.0006164}}, - std::vector{1, 1, 1}, std::vector{1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{54.142279, 42.542133, 21.883549, 18.160695, - 14.647103, 11.953711, 5.504517, 4.493556, - 2.786438, 1.272903}, - std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, - std::vector>{{0.0003173, -0.0002452}, - {-0.0012173, 0.0009251}, - {0.0024285, 0.0074957}, - {0.4356965, -0.1924747}, - {0.5270238, -0.3419074}, - {0.1113997, -0.1616307}, - {0.0125458, 0.5693056}, - {-0.0013115, 0.3815658}, - {0.0011886, 0.3477180}, - {-0.0000017, 0.0007246}}, - std::vector{3, 3}, std::vector{3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{27.700444, 21.210460, 8.945777, 7.285798, - 4.067033, 3.010777, 1.741365, 1.272903}, - std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{{0.0011645}, - {0.0055366}, - {0.1802289}, - {0.1591255}, - {0.4583858}, - {0.1917747}, - {0.1924941}, - {0.0237763}}, - std::vector{5}, std::vector{5})}), - SlaterTypeAtom( - 30, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Zn - * - * Etot=-1777.567542549 Ekin=1777.567544767 - */ - SlaterTypeAtomicShell( - 0, - std::vector{56.124784, 48.111394, 34.485953, 33.388168, - 23.342782, 19.224010, 12.474380, 5.031119, - 3.977448, 1.663491, 1.107245, 1.106078}, - std::vector{2, 3, 3, 1, 3, 4, 3, 4, 2, 3, 4, 3}, - std::vector>{ - {0.0401607, -0.0124351, 0.0027616, -0.0005329}, - {0.0535646, -0.0154241, 0.0031872, -0.0006583}, - {0.1053009, -0.0371941, 0.0091482, -0.0016591}, - {0.8376894, -0.2586573, 0.0975879, -0.0225353}, - {0.0075995, 0.3422737, -0.1653311, 0.0393528}, - {-0.0004764, 0.3342921, -0.1370100, 0.0321109}, - {0.0002294, 0.4271521, -0.4714750, 0.1235116}, - {0.0000747, -0.0064731, -0.2009711, 0.0386465}, - {-0.0001551, 0.0153186, 1.4344400, -0.4044626}, - {-0.0000087, 0.0002046, 0.0019475, 0.5663940}, - {-0.0000072, 0.0001739, 0.0004520, -0.1282232}, - {0.0000133, -0.0003214, -0.0009017, 0.6238430}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), - SlaterTypeAtomicShell( - 1, - std::vector{56.718520, 44.589775, 23.080841, 18.783225, - 15.170932, 12.348433, 5.638567, 4.583586, - 2.907812, 1.106078}, - std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, - std::vector>{{0.0003053, -0.0002517}, - {-0.0011084, 0.0009351}, - {0.0025926, 0.0075534}, - {0.4395912, -0.1973864}, - {0.5272539, -0.3500021}, - {0.1073302, -0.1608848}, - {0.0110555, 0.6182304}, - {-0.0009628, 0.4012290}, - {0.0009560, 0.2856661}, - {-0.0000058, 0.0005108}}, - std::vector{3, 3}, std::vector{3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{28.846191, 22.109077, 9.273020, 7.528954, - 4.190940, 3.116856, 1.852033, 1.106078}, - std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{{0.0011930}, - {0.0056798}, - {0.1987342}, - {0.1730295}, - {0.4799928}, - {0.1915054}, - {0.1394555}, - {0.0005976}}, - std::vector{5}, std::vector{5})}), - SlaterTypeAtom( - 31, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Ga - * - * Etot=-1923.059720564 Ekin=1923.059717924 - */ - SlaterTypeAtomicShell( - 0, - std::vector{58.129217, 49.800588, 35.678566, 34.165363, - 25.196439, 15.433431, 13.795817, 7.160881, - 5.016460, 3.508628, 1.226425, 1.173091}, - std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, - std::vector>{ - {0.0361110, -0.0111878, 0.0042686, -0.0011289}, - {0.0483131, -0.0141601, 0.0052733, -0.0014544}, - {0.0974941, -0.0328174, 0.0137263, -0.0034416}, - {0.8504654, -0.2635809, 0.1005355, -0.0249656}, - {0.0088048, 0.1509324, -0.0673400, 0.0158204}, - {0.0007574, -0.6084540, 0.2053214, -0.0496686}, - {-0.0009580, 1.4978661, -0.7155045, 0.1795366}, - {-0.0000809, 0.0117727, 0.5315133, -0.1798279}, - {0.0000167, -0.0014358, 0.6138889, -0.2078280}, - {-0.0000091, 0.0006739, 0.0490963, -0.1981349}, - {0.0000026, -0.0001311, -0.0013110, 1.1426637}, - {-0.0000013, 0.0000649, 0.0005851, 0.0353537}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{58.092383, 45.925977, 24.082133, 19.494780, - 15.815270, 12.915989, 5.949298, 4.802193, - 3.013120, 1.173091}, - std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, - std::vector>{{0.0003180, -0.0002384}, - {-0.0011125, 0.0009019}, - {0.0018940, 0.0070895}, - {0.4380129, -0.2002867}, - {0.5255413, -0.3531502}, - {0.1095861, -0.1649863}, - {0.0125567, 0.6228785}, - {-0.0011714, 0.4563620}, - {0.0009135, 0.2332295}, - {-0.0000166, 0.0004673}}, - std::vector{3, 3}, std::vector{3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{30.050487, 23.020612, 9.585062, 7.768024, - 4.351325, 3.272083, 2.044860, 1.173091}, - std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{{0.0012110}, - {0.0058046}, - {0.2166264}, - {0.1810669}, - {0.4945447}, - {0.1750008}, - {0.0978471}, - {0.0003371}}, - std::vector{5}, std::vector{5})}), - SlaterTypeAtom( - 32, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Ge - * - * Etot=-2075.086490667 Ekin=2075.086490249 - */ - SlaterTypeAtomicShell( - 0, - std::vector{60.410419, 51.716755, 36.938642, 35.115585, - 26.208278, 16.069421, 14.353675, 7.503796, - 5.367691, 3.949425, 1.367639, 1.062566}, - std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, - std::vector>{ - {0.0338728, -0.0105318, 0.0040614, -0.0011861}, - {0.0455735, -0.0133716, 0.0050184, -0.0015145}, - {0.0946232, -0.0323635, 0.0137474, -0.0038561}, - {0.8563626, -0.2663158, 0.1026459, -0.0277350}, - {0.0094009, 0.1448229, -0.0655693, 0.0168392}, - {0.0010277, -0.6057028, 0.2054160, -0.0530246}, - {-0.0013253, 1.5006896, -0.7238517, 0.1965087}, - {-0.0000882, 0.0129623, 0.4950984, -0.1915558}, - {0.0000251, -0.0020415, 0.6280730, -0.2022455}, - {-0.0000122, 0.0008293, 0.0704931, -0.2592230}, - {0.0000020, -0.0000819, -0.0001046, 1.1974781}, - {-0.0000007, 0.0000257, 0.0000935, 0.0105930}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{48.105192, 39.206452, 23.258904, 18.357385, - 13.225281, 6.763236, 5.752439, 4.709079, - 2.903905, 1.082624, 1.062566}, - std::vector{2, 3, 2, 3, 3, 2, 3, 4, 3, 3, 2}, - std::vector>{ - {-0.0071455, 0.0044105, -0.0010881}, - {-0.0159527, 0.0096813, -0.0023969}, - {0.3504787, -0.1646899, 0.0383415}, - {0.4317270, -0.1920360, 0.0433376}, - {0.3045145, -0.2930492, 0.0749122}, - {0.0253140, 0.4248728, -0.1285215}, - {-0.0031426, 0.6474510, -0.1896157}, - {0.0011554, 0.1938902, -0.0992463}, - {-0.0002723, 0.0226990, -0.1374114}, - {-0.0000506, -0.0000404, -0.0608055}, - {0.0000895, 0.0005565, 1.2118664}}, - std::vector{3, 3, 1}, std::vector{3, 3, 0}), - SlaterTypeAtomicShell( - 2, - std::vector{31.101705, 23.869970, 9.908675, 8.007041, - 4.489476, 3.394937, 2.150520, 1.062566}, - std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{{0.0012432}, - {0.0059034}, - {0.2335686}, - {0.1913422}, - {0.5112354}, - {0.1607867}, - {0.0537465}, - {0.0000082}}, - std::vector{5}, std::vector{5})}), - SlaterTypeAtom( - 33, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for As - * - * Etot=-2233.888333415 Ekin=2233.888335161 - */ - SlaterTypeAtomicShell( - 0, - std::vector{62.722113, 53.655034, 38.205753, 36.073902, - 27.199543, 16.710509, 14.917489, 7.870504, - 5.770042, 4.382332, 1.510080, 1.160525}, - std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, - std::vector>{ - {0.0318769, -0.0099435, 0.0038758, -0.0012238}, - {0.0431382, -0.0126878, 0.0048014, -0.0015489}, - {0.0919660, -0.0317799, 0.0137016, -0.0042192}, - {0.8616716, -0.2688267, 0.1047067, -0.0301507}, - {0.0099717, 0.1393847, -0.0640536, 0.0176691}, - {0.0013077, -0.6002070, 0.2042364, -0.0549256}, - {-0.0017082, 1.4998868, -0.7305630, 0.2101857}, - {-0.0000966, 0.0145794, 0.4465399, -0.1958674}, - {0.0000352, -0.0029312, 0.6404036, -0.1834757}, - {-0.0000165, 0.0010880, 0.1061444, -0.3277488}, - {0.0000025, -0.0000968, 0.0005392, 1.2201109}, - {-0.0000007, 0.0000267, -0.0000095, 0.0142554}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{50.112148, 40.770702, 24.029652, 19.126299, - 13.878221, 7.349770, 6.171504, 5.149749, - 3.373262, 1.219263, 1.160525}, - std::vector{2, 3, 2, 3, 3, 2, 3, 4, 3, 3, 2}, - std::vector>{ - {-0.0062944, 0.0041245, -0.0011339}, - {-0.0142165, 0.0091847, -0.0025319}, - {0.3461308, -0.1654166, 0.0425792}, - {0.4181209, -0.1857325, 0.0461048}, - {0.3116139, -0.2975515, 0.0845920}, - {0.0336384, 0.3726489, -0.1294308}, - {-0.0046123, 0.6721012, -0.2124741}, - {0.0018872, 0.1998072, -0.0962099}, - {-0.0006076, 0.0413126, -0.1760212}, - {-0.0001012, 0.0002096, -0.1942612}, - {0.0001653, 0.0003082, 1.3575238}}, - std::vector{3, 3, 2}, std::vector{3, 3, 0}), - SlaterTypeAtomicShell( - 2, - std::vector{32.338729, 24.790487, 10.232415, 8.255651, - 4.658280, 3.508330, 2.126255, 1.160525}, - std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{{0.0012433}, - {0.0059792}, - {0.2488856}, - {0.1965482}, - {0.5260243}, - {0.1448670}, - {0.0226817}, - {-0.0001195}}, - std::vector{5}, std::vector{5})}), - SlaterTypeAtom( - 34, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Se - * - * Etot=-2399.558572799 Ekin=2399.558572004 - */ - SlaterTypeAtomicShell( - 0, - std::vector{65.377692, 55.847293, 39.559848, 37.014548, - 28.120190, 17.319873, 15.459741, 8.280939, - 6.220585, 4.790636, 1.645411, 1.254113}, - std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, - std::vector>{ - {0.0294886, -0.0092274, 0.0036336, -0.0012246}, - {0.0403444, -0.0119081, 0.0045574, -0.0015533}, - {0.0894335, -0.0309538, 0.0134410, -0.0044756}, - {0.8673363, -0.2714113, 0.1068069, -0.0323426}, - {0.0109127, 0.1359108, -0.0630390, 0.0184134}, - {0.0019235, -0.5958107, 0.2046381, -0.0566440}, - {-0.0025526, 1.4979871, -0.7385055, 0.2224561}, - {-0.0001148, 0.0157863, 0.3832245, -0.1915327}, - {0.0000556, -0.0033847, 0.6571684, -0.1642356}, - {-0.0000245, 0.0011473, 0.1528048, -0.3969999}, - {0.0000036, -0.0001014, 0.0012177, 1.2400194}, - {-0.0000010, 0.0000239, -0.0001026, 0.0165309}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{51.128102, 41.788098, 24.775858, 19.694914, - 14.273209, 7.647620, 6.289116, 5.258312, - 3.668718, 1.334716, 1.254113}, - std::vector{2, 3, 2, 3, 3, 2, 3, 4, 3, 3, 2}, - std::vector>{ - {-0.0066788, 0.0043265, -0.0012880}, - {-0.0146156, 0.0093117, -0.0027829}, - {0.3490263, -0.1699996, 0.0472054}, - {0.4255058, -0.1959305, 0.0524476}, - {0.3045709, -0.3048252, 0.0943158}, - {0.0296043, 0.3968056, -0.1508313}, - {-0.0030929, 0.7050527, -0.2437728}, - {0.0015606, 0.1563336, -0.1027898}, - {-0.0006254, 0.0361537, -0.1741987}, - {-0.0000733, -0.0007234, -0.3120666}, - {0.0001187, 0.0015739, 1.4884451}}, - std::vector{3, 3, 3}, std::vector{3, 3, 0}), - SlaterTypeAtomicShell( - 2, - std::vector{33.211161, 25.555288, 10.535250, 8.471194, - 4.847360, 3.668504, 2.235460, 1.254113}, - std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{{0.0012980}, - {0.0060971}, - {0.2649436}, - {0.2015003}, - {0.5280554}, - {0.1202120}, - {0.0137631}, - {0.0001282}}, - std::vector{5}, std::vector{5})}), - SlaterTypeAtom( - 35, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Br - * - * Etot=-2572.045209144 Ekin=2572.045208992 - */ - SlaterTypeAtomicShell( - 0, - std::vector{67.294844, 57.492762, 40.727731, 37.992484, - 29.205536, 17.993320, 16.047646, 8.689741, - 6.726462, 5.212538, 1.777871, 1.294513}, - std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, - std::vector>{ - {0.0284514, -0.0089293, 0.0035506, -0.0012681}, - {0.0388811, -0.0114683, 0.0044332, -0.0015722}, - {0.0865955, -0.0306397, 0.0134741, -0.0048615}, - {0.8714492, -0.2734770, 0.1086981, -0.0343696}, - {0.0109695, 0.1295447, -0.0608860, 0.0189184}, - {0.0017623, -0.5897437, 0.2036528, -0.0567483}, - {-0.0023266, 1.4975680, -0.7445358, 0.2325419}, - {-0.0001175, 0.0181583, 0.3091277, -0.1866279}, - {0.0000556, -0.0045596, 0.6642492, -0.1282985}, - {-0.0000222, 0.0013261, 0.2179823, -0.4781425}, - {0.0000033, -0.0001139, 0.0019710, 1.2594980}, - {-0.0000008, 0.0000221, -0.0001773, 0.0167008}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{53.152376, 43.442647, 25.742380, 20.365726, - 14.707322, 8.473316, 6.551399, 5.251324, - 2.261388, 1.369469, 1.294513}, - std::vector{2, 3, 2, 3, 3, 2, 3, 4, 3, 3, 2}, - std::vector>{ - {-0.0070112, -0.0045240, -0.0013741}, - {-0.0152546, -0.0097033, -0.0029436}, - {0.3456798, 0.1732765, 0.0505046}, - {0.4334995, 0.2079504, 0.0594017}, - {0.3002518, 0.3194869, 0.1032941}, - {0.0276910, -0.3779156, -0.1447437}, - {0.0001093, -0.7849565, -0.3070457}, - {0.0002758, -0.1536839, -0.1866541}, - {-0.0001007, -0.0081695, 0.1181508}, - {-0.0000646, -0.0037504, -0.2553266}, - {0.0001281, 0.0077846, 1.2729773}}, - std::vector{3, 3, 3}, std::vector{3, 3, 1}), - SlaterTypeAtomicShell( - 2, - std::vector{34.378207, 26.422317, 10.855664, 8.697743, - 5.068949, 3.854851, 2.230536, 1.294513}, - std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{{0.0013031}, - {0.0061606}, - {0.2787546}, - {0.2050742}, - {0.5248900}, - {0.1031747}, - {0.0083185}, - {-0.0000042}}, - std::vector{5}, std::vector{5})}), - SlaterTypeAtom( - 36, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Kr - * - * Etot=-2751.567391694 Ekin=2751.56739206 - */ - SlaterTypeAtomicShell( - 0, - std::vector{69.201790, 59.177858, 41.936246, 39.115180, - 29.930317, 18.521771, 16.538482, 9.323638, - 7.278250, 5.584657, 1.906199, 1.353182}, - std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, - std::vector>{ - {0.0288245, -0.0090699, 0.0036366, -0.0013574}, - {0.0391139, -0.0116240, 0.0045913, -0.0016709}, - {0.0872321, -0.0304409, 0.0132078, -0.0051250}, - {0.8705062, -0.2739195, 0.1099202, -0.0360170}, - {0.0109084, 0.1315698, -0.0614511, 0.0201325}, - {0.0019955, -0.5852963, 0.2068288, -0.0574341}, - {-0.0026601, 1.4900622, -0.7539215, 0.2429318}, - {-0.0001261, 0.0177891, 0.2018861, -0.1576341}, - {0.0000555, -0.0029199, 0.7137320, -0.1358824}, - {-0.0000208, 0.0008129, 0.2770243, -0.5364476}, - {0.0000037, -0.0001035, 0.0027137, 1.2764697}, - {-0.0000008, 0.0000145, -0.0002431, 0.0170976}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{55.043824, 45.044477, 26.630231, 21.305871, - 15.531247, 9.261751, 7.023782, 5.660143, - 2.584145, 1.442330, 1.353182}, - std::vector{2, 3, 2, 3, 3, 2, 3, 4, 3, 3, 2}, - std::vector>{ - {-0.0061112, -0.0041445, -0.0013491}, - {-0.0131859, -0.0088261, -0.0028718}, - {0.3362880, 0.1697586, 0.0522544}, - {0.4090954, 0.1932593, 0.0577485}, - {0.3153418, 0.3168204, 0.1086826}, - {0.0428210, -0.3045881, -0.1287952}, - {-0.0006273, -0.8146714, -0.3301925}, - {0.0005201, -0.1769232, -0.2055060}, - {-0.0002398, -0.0081013, 0.1274863}, - {-0.0001652, -0.0024515, -0.3305165}, - {0.0002999, 0.0040180, 1.3442564}}, - std::vector{3, 3, 3}, std::vector{3, 3, 2}), - SlaterTypeAtomicShell( - 2, - std::vector{35.500187, 27.356628, 11.193561, 8.909671, - 5.278971, 4.049296, 2.357725, 1.353182}, - std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{{0.0012946}, - {0.0060604}, - {0.2919499}, - {0.2144848}, - {0.5141567}, - {0.0858503}, - {0.0070913}, - {-0.0000048}}, - std::vector{5}, std::vector{5})}), - SlaterTypeAtom( - 37, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Rb - * - * Etot=-2938.219928092 Ekin=2938.219927777 - */ - SlaterTypeAtomicShell( - 0, - std::vector{71.149733, 60.975180, 43.257856, 40.353213, - 30.610069, 18.978653, 16.972323, 10.189589, - 7.792649, 5.929193, 2.031862, 1.420277}, - std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, - std::vector>{ - {0.0301744, -0.0095204, 0.0038461, -0.0014846}, - {0.0402781, -0.0120499, 0.0048780, -0.0018046}, - {0.0902435, -0.0310742, 0.0131497, -0.0054340}, - {0.8658911, -0.2731646, 0.1106211, -0.0373520}, - {0.0112408, 0.1354983, -0.0622954, 0.0213980}, - {0.0025044, -0.5904514, 0.2167486, -0.0594532}, - {-0.0033597, 1.4904807, -0.7704531, 0.2552836}, - {-0.0001479, 0.0146678, 0.1105842, -0.1218866}, - {0.0000603, 0.0009157, 0.7610245, -0.1623305}, - {-0.0000231, -0.0000229, 0.3237940, -0.5805648}, - {0.0000045, -0.0000823, 0.0035388, 1.2916377}, - {-0.0000009, 0.0000044, -0.0003242, 0.0177554}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{57.378975, 46.928310, 27.753521, 22.214347, - 16.267955, 10.403879, 7.474201, 6.039786, - 2.800968, 1.521567, 1.420277}, - std::vector{2, 3, 2, 3, 3, 2, 3, 4, 3, 3, 2}, - std::vector>{ - {-0.0060980, -0.0043035, -0.0014526}, - {-0.0131145, -0.0091957, -0.0030941}, - {0.3250767, 0.1693817, 0.0544761}, - {0.3966035, 0.1902806, 0.0595039}, - {0.3160838, 0.3251698, 0.1170630}, - {0.0632801, -0.2601739, -0.1192316}, - {0.0005540, -0.8435361, -0.3528318}, - {0.0003314, -0.1954845, -0.2200506}, - {-0.0001090, -0.0098797, 0.1508235}, - {-0.0000731, -0.0039405, -0.3779373}, - {0.0001360, 0.0075979, 1.3744354}}, - std::vector{3, 3, 3}, std::vector{3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{36.707772, 28.320179, 11.601158, 9.232610, - 5.523683, 4.174027, 2.116605, 1.420277}, - std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{{0.0012620}, - {0.0058734}, - {0.2972293}, - {0.2175363}, - {0.5157255}, - {0.0744064}, - {0.0030585}, - {-0.0001323}}, - std::vector{5}, std::vector{5})}), - SlaterTypeAtom( - 38, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Sr - * - * Etot=-3131.373774334 Ekin=3131.373773565 - */ - SlaterTypeAtomicShell( - 0, - std::vector{55.832561, 47.667376, 39.546125, 27.408289, - 19.326156, 16.505756, 10.753302, 7.969094, - 5.847222, 2.227859, 2.221386, 1.397258, - 0.872953, 0.870502}, - std::vector{2, 3, 1, 4, 4, 2, 2, 3, 3, 4, 2, 3, 2, 3}, - std::vector>{ - {-0.0227814, -0.0465249, -0.0229133, -0.0085312, 0.0026139}, - {-0.0376329, -0.0678614, -0.0336902, -0.0126028, 0.0038666}, - {-0.9292809, -0.2938839, -0.1200758, -0.0426714, 0.0129467}, - {0.0344681, 0.1360559, 0.0798547, 0.0303344, -0.0093209}, - {0.0204385, 0.1105562, 0.1844267, 0.0850966, -0.0272066}, - {-0.0747146, 0.7693705, 0.4486027, 0.1843671, -0.0582265}, - {-0.0003537, 0.0992302, -0.1112054, -0.1152506, 0.0433539}, - {0.0000066, -0.0042587, -0.9110756, -0.3672756, 0.1109758}, - {0.0000602, 0.0020136, -0.2219798, -0.5449302, 0.2139755}, - {0.0000463, 0.0004976, -0.0019591, -0.0201191, -0.1659523}, - {-0.0000540, -0.0007326, 0.0002874, 1.3925711, -0.7394497}, - {-0.0001193, -0.0010397, 0.0041917, 0.0276140, -0.6255936}, - {0.0001410, 0.0011764, -0.0046894, -0.0225586, 1.5277797}, - {-0.0000467, -0.0003833, 0.0015364, 0.0078800, 0.3609472}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 0}), - SlaterTypeAtomicShell( - 1, - std::vector{62.275951, 49.890204, 28.352566, 22.968318, - 16.945207, 12.578046, 7.939440, 5.763893, - 2.759686, 1.753375, 0.870502}, - std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0041086, 0.0025912, -0.0009746}, - {-0.0100489, 0.0063353, -0.0024031}, - {0.3278177, -0.1427271, 0.0460990}, - {0.3928178, -0.1495711, 0.0427462}, - {0.3361405, -0.2591225, 0.0989934}, - {0.0431626, 0.1256248, -0.0752467}, - {0.0018287, 0.7116426, -0.2281066}, - {0.0001582, 0.3392404, -0.3666722}, - {-0.0000027, 0.0052204, 0.2910393}, - {-0.0000069, -0.0020713, 0.8969169}, - {0.0000017, 0.0001151, 0.0063026}}, - std::vector{3, 3, 3}, std::vector{3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{37.420815, 28.965002, 11.860054, 9.326124, - 5.605752, 4.182849, 1.987580, 0.870502}, - std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{{0.0013332}, - {0.0060384}, - {0.3194722}, - {0.2456156}, - {0.4865553}, - {0.0502173}, - {0.0004941}, - {0.0000263}}, - std::vector{5}, std::vector{5})}), - SlaterTypeAtom( - 39, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Y - * - * Etot=-3331.472879932 Ekin=3331.472882755 - */ - SlaterTypeAtomicShell( - 0, - std::vector{56.850413, 48.677772, 40.477134, 28.229729, - 20.177540, 17.391445, 11.900211, 8.437033, - 6.331381, 2.484842, 1.991798, 1.509806, - 0.942943, 0.933328}, - std::vector{2, 3, 1, 4, 4, 2, 2, 3, 3, 4, 2, 3, 2, 3}, - std::vector>{ - {-0.0214884, -0.0477543, -0.0236554, -0.0093144, 0.0030329}, - {-0.0352149, -0.0680503, -0.0340262, -0.0135219, 0.0043603}, - {-0.9333391, -0.2958660, -0.1219242, -0.0453106, 0.0147250}, - {0.0311292, 0.1358306, 0.0778374, 0.0308867, -0.0104084}, - {0.0165528, 0.1239226, 0.1783849, 0.0905461, -0.0296629}, - {-0.0680055, 0.7123916, 0.4007809, 0.1833170, -0.0600751}, - {0.0005046, 0.1465357, -0.0176739, -0.0893701, 0.0326458}, - {-0.0002484, -0.0028644, -0.8804742, -0.3342446, 0.1099516}, - {0.0001904, 0.0017995, -0.2863184, -0.5835241, 0.2325300}, - {0.0001119, 0.0006201, 0.0010634, -0.4790062, 0.0354291}, - {-0.0001277, -0.0008343, -0.0038571, 1.7897552, -1.0313357}, - {-0.0001698, -0.0007143, 0.0006576, -0.0569498, -0.3966628}, - {0.0002001, 0.0008217, -0.0007022, 0.0252259, 1.5611187}, - {-0.0000646, -0.0002622, 0.0002222, -0.0060161, 0.2140588}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{63.029145, 50.693725, 28.596183, 23.345978, - 17.498579, 13.559960, 8.327672, 6.071610, - 2.892623, 1.902480, 0.933328}, - std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0035942, 0.0024085, -0.0009643}, - {-0.0087501, 0.0057996, -0.0023296}, - {0.3391940, -0.1491701, 0.0510478}, - {0.3904208, -0.1479511, 0.0443389}, - {0.3104795, -0.2619028, 0.1097234}, - {0.0558290, 0.1089825, -0.0731069}, - {0.0025633, 0.7145623, -0.2422726}, - {0.0000103, 0.3564577, -0.3924729}, - {0.0000012, 0.0059664, 0.4418484}, - {-0.0000070, -0.0030149, 0.7611566}, - {0.0000019, 0.0001170, 0.0074626}}, - std::vector{3, 3, 3}, std::vector{3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{38.369940, 29.841335, 12.267012, 9.649812, - 5.936284, 4.571744, 2.228486, 0.933328}, - std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{{0.0013296}, - {0.0058586}, - {0.3227327}, - {0.2443064}, - {0.4775446}, - {0.0523989}, - {0.0007909}, - {-0.0000252}}, - std::vector{5}, std::vector{5})}), - SlaterTypeAtom( - 40, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Zr - * - * Etot=-3538.809302333 Ekin=3538.809299988 - */ - SlaterTypeAtomicShell( - 0, - std::vector{58.988353, 50.489673, 41.797820, 29.344692, - 20.990474, 18.163822, 12.343777, 8.654904, - 6.409740, 2.637269, 2.558706, 1.619432, - 0.942882, 0.942815}, - std::vector{2, 3, 1, 4, 4, 2, 2, 3, 3, 4, 2, 3, 2, 3}, - std::vector>{ - {-0.0249146, -0.0476167, -0.0235945, -0.0094099, 0.0029843}, - {-0.0393088, -0.0679106, -0.0340347, -0.0136630, 0.0043363}, - {-0.9241489, -0.2936026, -0.1219059, -0.0460527, 0.0144250}, - {0.0346627, 0.1421329, 0.0791711, 0.0319456, -0.0101868}, - {0.0181514, 0.1466750, 0.1844239, 0.0923889, -0.0307207}, - {-0.0755356, 0.6682452, 0.3697017, 0.1704706, -0.0565352}, - {0.0002656, 0.1625641, 0.0167871, -0.0781160, 0.0345710}, - {-0.0002278, -0.0035853, -0.9371970, -0.4014439, 0.1265748}, - {0.0002029, 0.0021286, -0.2392804, -0.6471225, 0.2632379}, - {0.0000935, 0.0005251, -0.0017611, -0.0066072, -0.1537336}, - {-0.0001097, -0.0008104, -0.0004017, 1.4622462, -0.7747059}, - {-0.0001487, -0.0006983, 0.0023738, 0.0251332, -0.4844275}, - {0.0001551, 0.0006943, -0.0023132, -0.0183385, 1.5531235}, - {-0.0000570, -0.0002534, 0.0008540, 0.0047692, 0.1657494}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 0}), - SlaterTypeAtomicShell( - 1, - std::vector{64.011332, 51.677914, 29.333676, 23.977773, - 18.149720, 14.407147, 8.665279, 6.373664, - 3.175024, 1.990389, 0.942815}, - std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0037754, 0.0025808, -0.0010762}, - {-0.0089619, 0.0060609, -0.0025367}, - {0.3411613, -0.1518465, 0.0530951}, - {0.3880556, -0.1461293, 0.0432763}, - {0.2958210, -0.2646858, 0.1174702}, - {0.0703046, 0.0954824, -0.0734511}, - {0.0030787, 0.7185904, -0.2442064}, - {-0.0001458, 0.3632938, -0.4256628}, - {0.0000138, 0.0057285, 0.3825252}, - {-0.0000272, -0.0018345, 0.8412707}, - {0.0000020, 0.0001171, 0.0055847}}, - std::vector{3, 3, 3}, std::vector{3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{39.278830, 31.447784, 19.678245, 12.159796, - 10.898047, 8.338689, 5.968890, 3.563894, - 2.122982, 1.322001, 0.942815}, - std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, - std::vector>{{0.0024778, -0.0005023}, - {0.0092284, -0.0018692}, - {0.0252233, -0.0039917}, - {0.3525257, -0.0979810}, - {0.1835480, -0.0437676}, - {0.3667411, -0.1032314}, - {0.1714300, -0.1068578}, - {0.0192532, 0.1772681}, - {-0.0004612, 0.4789263}, - {0.0003320, 0.4839674}, - {-0.0000739, 0.0285444}}, - std::vector{5, 2}, std::vector{5, 0})}), - SlaterTypeAtom( - 41, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Nb - * - * Etot=-3753.389511414 Ekin=3753.389509791 - */ - SlaterTypeAtomicShell( - 0, - std::vector{70.434246, 62.938555, 53.062101, 48.279886, - 24.843872, 22.087857, 14.193982, 9.738431, - 8.235779, 7.847702, 5.162961, 3.580662, - 2.594787, 1.040300}, - std::vector{2, 3, 1, 3, 3, 4, 4, 3, 4, 1, 3, 3, 3, 2}, - std::vector>{ - {0.1290034, -0.0704899, 0.0324561, -0.0126018}, - {0.1178289, -0.0628696, 0.0286478, -0.0111344}, - {0.6692351, -0.2534954, 0.1100880, -0.0423697}, - {0.1513710, -0.1021364, 0.0497600, -0.0194048}, - {-0.0030752, 0.4544683, -0.2405728, 0.0928315}, - {-0.0079037, 0.1296247, -0.1750770, 0.0729329}, - {-0.0065843, -0.0879710, -0.0530059, -0.0189565}, - {-0.0026120, -0.1309517, 1.0722493, -0.4519600}, - {-0.0007804, -0.0027199, 0.3029841, -0.3984411}, - {0.0247742, 0.7029101, -0.3657820, 0.1444695}, - {0.0003054, -0.0004198, 0.0265299, 0.0987393}, - {-0.0001080, 0.0000481, -0.0001361, 0.8270712}, - {0.0000307, -0.0000444, 0.0008765, 0.3623462}, - {-0.0000025, 0.0000026, -0.0000137, 0.0013187}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{65.199713, 52.729978, 29.992350, 24.612792, - 18.951711, 15.376183, 9.020173, 6.686836, - 3.457967, 2.063821, 1.040300}, - std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0037213, 0.0026759, -0.0011827}, - {-0.0087380, 0.0062071, -0.0027560}, - {0.3438854, -0.1550368, 0.0554267}, - {0.3806738, -0.1400630, 0.0397553}, - {0.2723413, -0.2628129, 0.1252819}, - {0.0969914, 0.0735162, -0.0705262}, - {0.0037839, 0.7184633, -0.2424240}, - {-0.0003819, 0.3749154, -0.4528530}, - {0.0000462, 0.0060668, 0.3691760}, - {-0.0000594, -0.0011629, 0.8678025}, - {0.0000045, 0.0001696, 0.0062725}}, - std::vector{3, 3, 3}, std::vector{3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{40.650074, 32.437413, 20.078925, 12.080830, - 10.464042, 8.390534, 6.101120, 3.367428, - 2.075086, 1.323833, 1.040300}, - std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, - std::vector>{{0.0025565, -0.0005228}, - {0.0098231, -0.0020073}, - {0.0290402, -0.0046669}, - {0.3991230, -0.1137232}, - {0.2007647, -0.0412890}, - {0.3207356, -0.1067723}, - {0.1514425, -0.0794418}, - {0.0105147, 0.2495784}, - {-0.0005552, 0.4717170}, - {0.0003321, 0.3803110}, - {-0.0000832, 0.0671058}}, - std::vector{5, 4}, std::vector{5, 0})}), - SlaterTypeAtom( - 42, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Mo - * - * Etot=-3975.333700239 Ekin=3975.333703157 - */ - SlaterTypeAtomicShell( - 0, - std::vector{70.316851, 64.120950, 63.625487, 49.808698, - 34.252894, 29.656433, 17.266950, 11.512370, - 9.035370, 8.397517, 7.658879, 3.832086, - 2.741544, 1.104770}, - std::vector{2, 3, 1, 3, 3, 4, 2, 3, 3, 4, 3, 3, 3, 2}, - std::vector>{ - {0.2428114, 0.1075843, 0.0559522, -0.0232348}, - {0.1669316, 0.0734835, 0.0381921, -0.0158374}, - {0.5297067, 0.1689908, 0.0711541, -0.0277235}, - {0.1580516, 0.1128272, 0.0697926, -0.0302564}, - {0.0079361, 0.0092148, 0.0972063, -0.0516256}, - {-0.0002918, -0.0919812, 0.0153991, -0.0158612}, - {-0.0000888, -1.0075960, -0.7804026, 0.3519734}, - {0.0002968, -0.0382176, 0.0482299, -0.1126817}, - {0.0010566, -0.0127073, 0.1961093, -1.0471199}, - {0.0015077, -0.0368389, -0.6079659, -0.8304720}, - {-0.0027904, 0.0632866, 1.5213946, 1.1652563}, - {0.0000216, -0.0000940, 0.0036936, 0.8502204}, - {-0.0000066, 0.0000671, 0.0003928, 0.3948471}, - {0.0000007, -0.0000048, 0.0000160, 0.0015481}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{67.334203, 54.308953, 30.593445, 25.228887, - 20.008098, 16.554814, 9.387916, 6.998049, - 3.663438, 2.173314, 1.104770}, - std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0032884, 0.0025950, -0.0012358}, - {-0.0078800, 0.0061310, -0.0029311}, - {0.3463326, -0.1583131, 0.0582957}, - {0.3724033, -0.1291347, 0.0330569}, - {0.2227741, -0.2498777, 0.1324464}, - {0.1494521, 0.0363409, -0.0622980}, - {0.0052286, 0.7165948, -0.2454491}, - {-0.0009241, 0.3887461, -0.4794905}, - {0.0001639, 0.0067935, 0.3803921}, - {-0.0001437, -0.0012075, 0.8696801}, - {0.0000154, 0.0001964, 0.0067032}}, - std::vector{3, 3, 3}, std::vector{3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{41.841533, 33.283867, 20.477569, 12.828420, - 10.862802, 8.442859, 6.230335, 3.541145, - 2.200444, 1.415655, 1.104770}, - std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, - std::vector>{{0.0023119, -0.0004590}, - {0.0090703, -0.0017933}, - {0.0251736, -0.0031474}, - {0.3791761, -0.1168373}, - {0.2660570, -0.0629910}, - {0.3089784, -0.1175010}, - {0.1226452, -0.0716590}, - {0.0084224, 0.2787089}, - {-0.0003599, 0.4872541}, - {0.0001642, 0.3562264}, - {-0.0000602, 0.0533408}}, - std::vector{5, 5}, std::vector{5, 0})}), - SlaterTypeAtom( - 43, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Tc - * - * Etot=-4204.594355021 Ekin=4204.59434964 - */ - SlaterTypeAtomicShell( - 0, - std::vector{63.459187, 54.494318, 44.883169, 32.396317, - 23.922921, 21.266159, 15.024147, 9.711884, - 7.457529, 3.319045, 2.782002, 1.967616, - 1.010253, 1.009785}, - std::vector{2, 3, 1, 4, 4, 2, 2, 3, 3, 4, 2, 3, 2, 3}, - std::vector>{ - {0.0236719, -0.0483387, 0.0236122, -0.0102169, 0.0032264}, - {0.0362553, -0.0668604, 0.0331445, -0.0145461, 0.0045900}, - {0.9264112, -0.2961286, 0.1255338, -0.0501783, 0.0155741}, - {-0.0307091, 0.1372237, -0.0679702, 0.0287014, -0.0091541}, - {-0.0117065, 0.1717360, -0.1497605, 0.0880150, -0.0293672}, - {0.0691396, 0.4551932, -0.1821582, 0.1139048, -0.0391077}, - {-0.0016270, 0.3565580, -0.2921268, 0.0238320, 0.0022333}, - {0.0004401, -0.0011032, 0.9120836, -0.3681955, 0.1114915}, - {-0.0003527, 0.0016908, 0.3013310, -0.7526050, 0.2950714}, - {-0.0001386, 0.0005443, -0.0025622, -0.1628207, -0.0070789}, - {0.0001768, -0.0008705, 0.0082201, 1.6233489, -0.7981527}, - {0.0000923, -0.0002815, 0.0004739, 0.0052523, -0.3499030}, - {-0.0000792, 0.0002209, -0.0003649, -0.0055635, 1.4187924}, - {0.0000334, -0.0000989, 0.0001441, -0.0001872, 0.0752041}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 0}), - SlaterTypeAtomicShell( - 1, - std::vector{67.772730, 55.044142, 31.433532, 25.888684, - 22.027894, 17.679727, 9.789992, 7.317539, - 3.784492, 2.316428, 1.009785}, - std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0040050, 0.0032859, -0.0016951}, - {-0.0091336, 0.0073964, -0.0038277}, - {0.3484572, -0.1625861, 0.0626702}, - {0.3512090, -0.0962222, 0.0112120}, - {0.1627990, -0.2176192, 0.1316264}, - {0.2293541, -0.0440209, -0.0287739}, - {0.0059663, 0.7081094, -0.2503335}, - {-0.0010867, 0.4107727, -0.5074785}, - {0.0001524, 0.0073977, 0.4202982}, - {-0.0001351, -0.0016141, 0.8439390}, - {0.0000102, 0.0001247, 0.0045077}}, - std::vector{3, 3, 3}, std::vector{3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{43.402296, 34.449464, 21.222767, 13.210700, - 11.054045, 8.765156, 6.597644, 3.852519, - 2.437104, 1.563023, 1.009785}, - std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, - std::vector>{{0.0021140, -0.0004487}, - {0.0084309, -0.0017880}, - {0.0224561, -0.0027313}, - {0.3910834, -0.1324984}, - {0.2796358, -0.0728155}, - {0.2781394, -0.1238812}, - {0.1264591, -0.0826318}, - {0.0094279, 0.2762275}, - {-0.0002445, 0.5334157}, - {0.0000699, 0.3622873}, - {-0.0000092, 0.0072198}}, - std::vector{5, 5}, std::vector{5, 0})}), - SlaterTypeAtom( - 44, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Ru - * - * Etot=-4441.321952305 Ekin=4441.321950672 - */ - SlaterTypeAtomicShell( - 0, - std::vector{69.167117, 62.279945, 58.825221, 47.281849, - 32.223937, 24.884214, 19.006287, 16.362574, - 11.204522, 11.202035, 8.027154, 4.223517, - 2.734310, 1.167416}, - std::vector{2, 3, 1, 3, 3, 4, 2, 4, 3, 4, 3, 3, 2, 2}, - std::vector>{ - {0.1791679, 0.1232829, 0.0542101, -0.0206093}, - {0.1480122, 0.1019294, 0.0446273, -0.0170118}, - {0.6392339, 0.2047137, 0.0872987, -0.0350962}, - {0.0968192, 0.1686445, 0.0775141, -0.0283774}, - {-0.1003045, 0.2730322, 0.0836706, -0.0232034}, - {-0.0723659, 0.1754813, -0.0487716, 0.0207137}, - {0.1736176, -1.6089906, -0.7274971, 0.2561544}, - {-0.0118142, -0.0191037, -0.0568524, -0.0968665}, - {0.0115280, -0.0050933, 0.5378679, 0.0446249}, - {-0.0048459, 0.0008659, 0.2447690, -0.2330848}, - {0.0006163, -0.0001650, 0.4602255, -0.6621862}, - {-0.0000265, 0.0001837, 0.0056119, 0.5327631}, - {0.0000143, -0.0000222, 0.0002202, 0.8273787}, - {-0.0000006, 0.0000029, 0.0000512, 0.0014500}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{69.428903, 56.654105, 32.958018, 27.420208, - 23.034579, 18.098323, 10.126508, 7.633018, - 4.046388, 2.387330, 1.167416}, - std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0045575, 0.0036738, -0.0019418}, - {-0.0099379, 0.0079666, -0.0042299}, - {0.3326425, -0.1570746, 0.0615651}, - {0.2991799, -0.0846934, 0.0103489}, - {0.2394590, -0.2252312, 0.1271941}, - {0.2232088, -0.0648898, -0.0160576}, - {0.0058703, 0.7031403, -0.2431654}, - {-0.0011210, 0.4205376, -0.5306555}, - {0.0001290, 0.0084384, 0.4079783}, - {-0.0001297, -0.0013621, 0.8641498}, - {0.0000105, 0.0002325, 0.0068259}}, - std::vector{3, 3, 3}, std::vector{3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{43.919269, 35.195776, 21.834796, 13.398607, - 11.367159, 9.051785, 6.719894, 3.829794, - 2.413988, 1.540748, 1.167416}, - std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, - std::vector>{{0.0024453, -0.0005226}, - {0.0091216, -0.0019431}, - {0.0274107, -0.0039495}, - {0.4012721, -0.1363980}, - {0.2630635, -0.0608944}, - {0.2932569, -0.1420706}, - {0.1116493, -0.0548364}, - {0.0059421, 0.3354492}, - {0.0003510, 0.4785517}, - {0.0001443, 0.3262991}, - {0.0000460, 0.0456467}}, - std::vector{5, 5}, std::vector{5, 2})}), - SlaterTypeAtom( - 45, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Rh - * - * Etot=-4685.664166697 Ekin=4685.664162208 - */ - SlaterTypeAtomicShell( - 0, - std::vector{75.823917, 67.136931, 59.033655, 44.128347, - 32.577254, 26.722176, 26.701689, 19.404845, - 10.124838, 7.383255, 7.377173, 4.176825, - 3.009481, 1.204957}, - std::vector{2, 3, 1, 4, 2, 2, 3, 3, 3, 3, 4, 3, 3, 2}, - std::vector>{ - {0.1071012, -0.0449481, 0.0209247, -0.0092449}, - {0.1086305, -0.0449612, 0.0207145, -0.0089484}, - {0.6578003, -0.2110404, 0.0905210, -0.0368527}, - {-0.0853189, 0.0640321, -0.0372273, 0.0202779}, - {0.4541279, -0.0045013, -0.2116931, 0.1937841}, - {-0.2336741, -0.0130796, 0.3338979, -0.3027790}, - {0.0498724, 0.6072363, -0.4445570, 0.2620081}, - {-0.0012238, 0.3892791, -0.3220519, 0.1230201}, - {0.0000119, 0.0104256, 1.0094401, -0.2871978}, - {-0.0000255, -0.0065134, 0.2256024, -0.8202565}, - {0.0000114, 0.0026522, -0.0193837, 0.3925951}, - {0.0000037, -0.0003493, 0.0028580, 0.8845411}, - {-0.0000007, 0.0000600, 0.0005811, 0.3109005}, - {0.0000001, -0.0000057, 0.0000010, 0.0011770}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{71.413902, 58.292587, 33.909267, 28.554803, - 24.386089, 18.626594, 10.451995, 7.915398, - 4.257851, 2.495199, 1.204957}, - std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0046486, 0.0037822, -0.0020453}, - {-0.0101311, 0.0081678, -0.0044258}, - {0.3298160, -0.1572347, 0.0627652}, - {0.2440335, -0.0585198, -0.0003663}, - {0.2846288, -0.2344154, 0.1288607}, - {0.2367650, -0.0921999, -0.0002297}, - {0.0049117, 0.7075393, -0.2478958}, - {-0.0006557, 0.4221176, -0.5507291}, - {-0.0000520, 0.0088603, 0.4114183}, - {-0.0000224, -0.0011526, 0.8739274}, - {-0.0000047, 0.0002251, 0.0069339}}, - std::vector{3, 3, 3}, std::vector{3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{45.122514, 36.167790, 22.243792, 13.619067, - 11.800818, 9.470982, 6.973715, 3.912689, - 2.482661, 1.589713, 1.204957}, - std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, - std::vector>{{0.0027216, -0.0005770}, - {0.0101854, -0.0021640}, - {0.0352336, -0.0051951}, - {0.4024365, -0.1456529}, - {0.2370888, -0.0459645}, - {0.3083209, -0.1634305}, - {0.1108499, -0.0402472}, - {0.0045969, 0.3670030}, - {0.0007399, 0.4704867}, - {0.0000766, 0.3057563}, - {0.0001085, 0.0377505}}, - std::vector{5, 5}, std::vector{5, 3})}), - SlaterTypeAtom( - 46, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Pd - * - * Etot=-4937.675923704 Ekin=4937.675927723 - */ - SlaterTypeAtomicShell( - 0, - std::vector{77.029845, 69.840091, 65.668391, 54.310004, - 38.997941, 32.710801, 19.272829, 18.835602, - 13.463015, 12.999127, 8.737583, 4.594464, - 2.953575, 1.242716}, - std::vector{2, 3, 1, 3, 3, 4, 2, 4, 3, 4, 3, 3, 2, 2}, - std::vector>{ - {0.2018204, -0.0970988, 0.0500081, -0.0214682}, - {0.1537354, -0.0726376, 0.0375038, -0.0160120}, - {0.5795954, -0.1862663, 0.0803352, -0.0330746}, - {0.1546098, -0.1141952, 0.0639958, -0.0282879}, - {0.0067230, -0.0228669, 0.0791030, -0.0420370}, - {0.0027647, 0.0825778, 0.0245298, -0.0243930}, - {-0.0033387, 1.0300181, -0.7038575, 0.3099391}, - {0.0033351, 0.0115603, 0.1983130, -0.1549859}, - {-0.0043117, 0.0188292, -0.1920318, 0.2187004}, - {0.0016088, -0.0026725, 0.5880246, -0.2442546}, - {-0.0002634, 0.0004227, 0.5696696, -0.8014019}, - {0.0000391, -0.0002288, 0.0067751, 0.5353046}, - {-0.0000210, 0.0000387, 0.0001840, 0.8457249}, - {0.0000013, -0.0000040, 0.0000600, 0.0016595}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{67.203163, 56.595033, 35.847961, 31.249077, - 26.841348, 19.603644, 10.803310, 8.224438, - 4.449596, 2.601753, 1.242716}, - std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0103460, 0.0094480, -0.0056890}, - {-0.0177789, 0.0162023, -0.0097711}, - {0.3264580, -0.1689295, 0.0740768}, - {0.0987869, 0.0176015, -0.0363091}, - {0.3963705, -0.2734691, 0.1456666}, - {0.2860596, -0.1405867, 0.0242189}, - {0.0073168, 0.7019128, -0.2483983}, - {-0.0017500, 0.4334627, -0.5705612}, - {0.0001995, 0.0097966, 0.4142719}, - {-0.0001796, -0.0012499, 0.8796408}, - {0.0000143, 0.0002474, 0.0074480}}, - std::vector{3, 3, 3}, std::vector{3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{46.454482, 37.217129, 22.854553, 14.037836, - 11.992854, 9.829564, 7.410295, 4.055826, - 2.560909, 1.630550, 1.242716}, - std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, - std::vector>{{0.0025833, -0.0005500}, - {0.0097341, -0.0020708}, - {0.0335069, -0.0047590}, - {0.4078367, -0.1523392}, - {0.2570812, -0.0490615}, - {0.2709085, -0.1660975}, - {0.1207242, -0.0360650}, - {0.0067498, 0.3893690}, - {0.0002826, 0.4753941}, - {0.0005217, 0.2870992}, - {-0.0000039, 0.0292005}}, - std::vector{5, 5}, std::vector{5, 4})}), - SlaterTypeAtom( - 47, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Ag - * - * Etot=-5197.48132816 Ekin=5197.481329747 - */ - SlaterTypeAtomicShell( - 0, - std::vector{96.205766, 92.007782, 69.316325, 58.276640, - 37.009771, 31.058364, 25.210376, 20.931374, - 12.923312, 12.019269, 7.600018, 3.561582, - 2.418015, 1.284773}, - std::vector{1, 2, 2, 3, 4, 4, 2, 3, 3, 4, 2, 2, 1, 2}, - std::vector>{ - {-0.3376442, 0.1086918, 0.0471120, -0.0222314}, - {-0.0857809, 0.0268566, 0.0117398, -0.0055849}, - {-0.5008874, 0.2053896, 0.0909734, -0.0431802}, - {-0.1699084, 0.1182025, 0.0557643, -0.0271832}, - {0.0127512, -0.0504422, -0.0130550, 0.0033385}, - {0.0096268, -0.1351971, -0.0811930, 0.0420014}, - {-0.0472836, -0.5191002, -0.2828634, 0.1416154}, - {0.0025700, -0.4343667, -0.4314174, 0.2702443}, - {-0.0003137, -0.0159702, 0.2386286, 0.3210625}, - {0.0002702, 0.0023666, 0.4161500, -0.1154766}, - {-0.0001834, -0.0002726, 0.6169098, -1.7400495}, - {0.0000255, 0.0002857, 0.0022902, 1.0643406}, - {-0.0000268, -0.0001337, 0.0022665, 0.6623517}, - {0.0000007, 0.0000029, -0.0000292, 0.0000744}}, - std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{46.559221, 41.455427, 35.819990, 23.244138, - 19.003003, 10.859053, 8.310115, 4.850725, - 3.372303, 2.438419, 1.284773}, - std::vector{2, 3, 4, 2, 3, 3, 3, 2, 2, 2, 2}, - std::vector>{ - {0.0097705, 0.0394441, -0.0279194}, - {0.0359924, 0.0790464, -0.0544000}, - {0.0397502, 0.0725368, -0.0497524}, - {-0.9205467, -0.6129768, 0.3012743}, - {-0.1879899, -0.0734110, -0.0221252}, - {-0.0026539, 0.7816821, -0.3215567}, - {-0.0004771, 0.3350763, -0.6653775}, - {0.0008558, 0.0213847, 0.0392216}, - {-0.0003739, -0.0005927, 0.9617731}, - {0.0001694, 0.0011472, 0.4334011}, - {-0.0000112, -0.0000017, 0.0027405}}, - std::vector{3, 3, 3}, std::vector{3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{47.563072, 38.124644, 23.402528, 14.295548, - 12.300093, 10.273766, 7.691333, 4.178313, - 2.645050, 1.700613, 1.284773}, - std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, - std::vector>{{0.0026889, -0.0005740}, - {0.0100888, -0.0021493}, - {0.0361618, -0.0052381}, - {0.4167390, -0.1608625}, - {0.2373092, -0.0337440}, - {0.2746241, -0.1832996}, - {0.1236067, -0.0286646}, - {0.0050200, 0.4128593}, - {0.0000264, 0.4652739}, - {-0.0000600, 0.2726433}, - {0.0000366, 0.0285072}}, - std::vector{5, 5}, std::vector{5, 5})}), - SlaterTypeAtom( - 48, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Cd - * - * Etot=-5464.878604577 Ekin=5464.878604622 - */ - SlaterTypeAtomicShell( - 0, - std::vector{83.241314, 74.097257, 57.013483, 56.271343, - 37.173267, 35.081552, 20.121467, 13.161690, - 10.128010, 6.928708, 3.638910, 2.408334, - 1.385266, 1.047220}, - std::vector{2, 3, 1, 3, 3, 4, 2, 4, 4, 1, 2, 2, 1, 2}, - std::vector>{ - {-0.0811541, 0.0570071, 0.0236004, -0.0055631, 0.0008701}, - {-0.0773673, 0.0527000, 0.0212958, -0.0051236, 0.0008094}, - {-0.7640362, 0.2488285, 0.0759775, -0.0159578, 0.0022237}, - {-0.1286896, 0.1089940, 0.0499728, -0.0119079, 0.0019371}, - {-0.0079223, 0.0371403, 0.0798285, -0.0298952, 0.0068381}, - {0.0018591, -0.0866111, -0.0014448, -0.0071460, 0.0030443}, - {-0.0009174, -1.0207322, -1.0684982, 0.6089006, -0.1830231}, - {-0.0000772, 0.0083822, 0.5290895, -0.3085116, 0.0890768}, - {-0.0000735, 0.0099951, 0.1788734, -0.4956554, 0.1813758}, - {0.0004519, -0.0590514, 0.7400275, -0.6916589, 0.2924009}, - {-0.0000123, 0.0011059, 0.0060670, 1.4790337, -0.3264096}, - {0.0000082, -0.0008453, -0.0009327, 0.0869634, -0.0459377}, - {-0.0000055, 0.0005878, 0.0005805, -0.0105546, -0.6097235}, - {0.0000006, -0.0000643, -0.0000650, 0.0012931, 1.4029963}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 0}), - SlaterTypeAtomicShell( - 1, - std::vector{45.590143, 40.452978, 35.227058, 24.560040, - 18.494253, 13.375523, 12.492308, 7.727315, - 3.469794, 2.496341, 1.047220}, - std::vector{2, 3, 4, 2, 3, 3, 4, 2, 2, 2, 2}, - std::vector>{ - {0.0930886, 0.1233108, -0.0816099}, - {0.1822696, 0.2239033, -0.1466644}, - {0.1367408, 0.1667356, -0.1090997}, - {-1.2344683, -0.9822888, 0.5897455}, - {-0.1942605, -0.1244708, 0.0959116}, - {0.0258144, 0.1402810, 0.2344330}, - {-0.0121504, 0.2932974, -0.0489109}, - {0.0049171, 0.7745982, -1.2885544}, - {-0.0001556, 0.0050509, 1.0973628}, - {0.0001252, -0.0001734, 0.3406406}, - {-0.0000083, 0.0000184, 0.0009110}}, - std::vector{3, 3, 3}, std::vector{3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{48.197499, 38.917760, 23.971606, 14.574248, - 12.816805, 10.561976, 7.894193, 4.252198, - 2.707643, 1.782312, 1.047220}, - std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, - std::vector>{{0.0030242, -0.0006672}, - {0.0107823, -0.0023771}, - {0.0418654, -0.0065555}, - {0.4139823, -0.1724647}, - {0.2229933, -0.0268978}, - {0.2944709, -0.2084554}, - {0.1127872, -0.0079414}, - {0.0048100, 0.4528905}, - {-0.0003696, 0.4862047}, - {0.0001149, 0.2195409}, - {-0.0000185, 0.0012032}}, - std::vector{5, 5}, std::vector{5, 5})}), - SlaterTypeAtom( - 49, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for In - * - * Etot=-5739.978386638 Ekin=5739.978378069 - */ - SlaterTypeAtomicShell( - 0, - std::vector{83.933502, 62.707779, 51.070721, 37.358361, - 23.825100, 23.806004, 16.775088, 13.128081, - 11.146827, 9.114307, 3.788603, 2.378645, - 1.102125, 1.101866}, - std::vector{1, 3, 1, 4, 3, 2, 3, 4, 2, 3, 2, 2, 2, 3}, - std::vector>{ - {0.0225622, 0.0424295, -0.0185522, 0.0078652, -0.0022556}, - {-0.0251208, -0.0419670, 0.0188962, -0.0081027, 0.0023498}, - {-0.9772211, -0.3896011, 0.1705401, -0.0728895, 0.0209596}, - {0.0289174, 0.0977759, -0.0316202, 0.0111993, -0.0028375}, - {0.0272873, 0.4128459, -0.4535252, 0.1839230, -0.0463873}, - {-0.0789229, 0.5572575, -0.3896646, 0.0450938, 0.0162177}, - {0.0042432, 0.2019082, -0.4212742, -0.2835875, 0.1976860}, - {0.0033340, 0.0475135, 0.3027331, -0.3817589, 0.1802430}, - {-0.0093935, -0.1836872, 1.0506147, 0.2480278, -0.2569267}, - {-0.0004269, 0.0003397, 0.3833309, -0.8810597, 0.2946737}, - {0.0000701, -0.0001917, 0.0068814, 1.5508642, -0.5107810}, - {-0.0000366, 0.0000283, -0.0006935, 0.0521135, -0.4003841}, - {0.0000178, -0.0000112, 0.0002494, -0.0045131, 1.3109940}, - {-0.0000095, 0.0000058, -0.0001245, 0.0020230, -0.0268250}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{47.152308, 42.226582, 37.027541, 25.782094, - 20.071104, 12.947974, 12.066104, 8.031651, - 3.549498, 2.552364, 1.101866}, - std::vector{2, 3, 4, 2, 3, 4, 3, 2, 2, 2, 2}, - std::vector>{ - {-0.0909388, 0.1064506, -0.0694211}, - {-0.1650134, 0.1820539, -0.1176530}, - {-0.1196953, 0.1331028, -0.0861515}, - {1.1571852, -0.8648120, 0.5183644}, - {0.2275821, -0.1736606, 0.1336756}, - {0.0108207, 0.2171920, -0.2111248}, - {-0.0116668, 0.1747361, 0.4518188}, - {-0.0024982, 0.8160347, -1.3879291}, - {-0.0000042, 0.0064137, 1.2035959}, - {-0.0000557, -0.0009129, 0.2463270}, - {0.0000044, 0.0000457, 0.0015249}}, - std::vector{3, 3, 3}, std::vector{3, 3, 3}), - SlaterTypeAtomicShell( - 2, - std::vector{49.554320, 39.895199, 24.386414, 14.997417, - 13.047140, 10.875056, 8.197538, 4.314403, - 2.790643, 1.906550, 1.101866}, - std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, - std::vector>{{0.0029839, -0.0006588}, - {0.0109443, -0.0024032}, - {0.0435709, -0.0065789}, - {0.4111140, -0.1815204}, - {0.2482600, -0.0281663}, - {0.2657584, -0.2247243}, - {0.1166268, 0.0103087}, - {0.0037044, 0.4968198}, - {-0.0001117, 0.4819633}, - {-0.0000237, 0.1642165}, - {0.0000110, 0.0004534}}, - std::vector{5, 5}, std::vector{5, 5})}), - SlaterTypeAtom( - 50, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Sn - * - * Etot=-6022.678320408 Ekin=6022.678328054 - */ - SlaterTypeAtomicShell( - 0, - std::vector{89.536877, 64.885326, 51.871742, 28.332819, - 27.174333, 24.996281, 14.533367, 14.317933, - 10.981514, 5.369886, 3.998462, 3.184758, - 1.223362, 1.007489}, - std::vector{1, 3, 1, 4, 2, 3, 2, 4, 4, 4, 2, 3, 2, 3}, - std::vector>{ - {0.0124864, -0.0217228, -0.0111344, 0.0051986, -0.0015760}, - {-0.0182515, 0.0271544, 0.0144080, -0.0068176, 0.0020403}, - {-0.9646721, 0.3520699, 0.1584502, -0.0696419, 0.0214149}, - {-0.1045612, 0.3603999, 0.1049425, -0.0272050, 0.0088905}, - {-0.1091101, -0.1956369, -0.1765178, 0.1156790, -0.0379069}, - {0.1912018, -1.1417618, -0.6738057, 0.3294724, -0.1060458}, - {-0.0205536, -0.1009394, 0.2762000, -0.3357313, 0.1219226}, - {0.0045282, 0.0077124, 0.6536666, -0.4194236, 0.1418838}, - {-0.0018319, -0.0020932, 0.3415724, -0.6369924, 0.2447101}, - {-0.0007609, -0.0008070, -0.0240446, 0.1425117, -0.0369251}, - {0.0013557, 0.0016930, 0.0570387, 1.3447357, -0.6256212}, - {-0.0000141, -0.0000505, -0.0026985, 0.0582806, -0.3312875}, - {-0.0000075, -0.0000009, 0.0002340, -0.0009480, 1.3114588}, - {0.0000030, 0.0000005, -0.0000763, 0.0003428, -0.0021416}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{87.582417, 54.009271, 36.503437, 27.647593, - 24.869429, 21.411776, 14.436127, 10.699225, - 4.605819, 4.331595, 3.215664, 2.035549, - 1.007489}, - std::vector{2, 4, 2, 4, 3, 4, 4, 4, 2, 3, 3, 3, 2}, - std::vector>{ - {0.0005289, 0.0004188, -0.0002057, 0.0000578}, - {-0.0067609, -0.0051880, 0.0025475, -0.0007482}, - {-0.3345510, -0.1548468, 0.0614795, -0.0155703}, - {0.3463708, 0.1291665, -0.0398031, 0.0083109}, - {-1.0190694, -0.4463481, 0.1508946, -0.0341119}, - {-0.0459361, 0.1510796, -0.1248136, 0.0397016}, - {-0.0046978, 0.6032523, -0.3717340, 0.1078247}, - {0.0009738, 0.3548783, -0.4784763, 0.1576803}, - {-0.0004984, 0.0469112, 0.5401031, -0.2588962}, - {0.0004422, -0.0150749, 0.6591199, -0.1324358}, - {-0.0001233, 0.0032913, 0.2173367, -0.3012657}, - {0.0000262, -0.0004414, 0.0043666, -0.1896492}, - {-0.0000057, 0.0000641, 0.0008529, 1.3245401}}, - std::vector{3, 3, 3, 1}, std::vector{3, 3, 3, 0}), - SlaterTypeAtomicShell( - 2, - std::vector{51.597942, 41.349959, 25.387026, 15.528421, - 13.034799, 11.515254, 8.788639, 4.556394, - 2.990519, 2.048564, 1.007489}, - std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, - std::vector>{{0.0023891, -0.0005217}, - {0.0089931, -0.0019606}, - {0.0325409, -0.0040600}, - {0.4271672, -0.1926681}, - {0.2858794, -0.0125389}, - {0.1879003, -0.2408208}, - {0.1500725, -0.0101906}, - {0.0055094, 0.5000530}, - {-0.0006521, 0.5149736}, - {0.0001205, 0.1335755}, - {-0.0000102, 0.0002978}}, - std::vector{5, 5}, std::vector{5, 5})}), - SlaterTypeAtom( - 51, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Sb - * - * Etot=-6313.165938302 Ekin=6313.165931418 - */ - SlaterTypeAtomicShell( - 0, - std::vector{91.510038, 66.158049, 52.818130, 28.908909, - 26.867097, 25.527436, 15.556395, 14.799417, - 11.405158, 5.658977, 4.195321, 3.487552, - 1.334874, 1.092702}, - std::vector{1, 3, 1, 4, 2, 3, 2, 4, 4, 4, 2, 3, 2, 3}, - std::vector>{ - {0.0116119, -0.0214418, -0.0109649, 0.0052125, -0.0016623}, - {-0.0173849, 0.0272206, 0.0143562, -0.0069221, 0.0021770}, - {-0.9654298, 0.3529747, 0.1593518, -0.0710107, 0.0230051}, - {-0.1028935, 0.3540776, 0.1042361, -0.0253196, 0.0087925}, - {-0.1132982, -0.2089693, -0.1949356, 0.1352329, -0.0469837}, - {0.1989488, -1.1061964, -0.6559897, 0.3253140, -0.1106717}, - {-0.0234098, -0.1136923, 0.2567280, -0.3311350, 0.1267670}, - {0.0041248, 0.0054368, 0.6508623, -0.4201703, 0.1496132}, - {-0.0018054, -0.0019461, 0.3570156, -0.6425591, 0.2607673}, - {-0.0007638, -0.0008477, -0.0309854, 0.2119884, -0.0498818}, - {0.0013815, 0.0017937, 0.0733090, 1.2468001, -0.6179784}, - {-0.0000274, -0.0000659, -0.0042461, 0.0778633, -0.3961626}, - {-0.0000066, -0.0000040, 0.0002261, -0.0001673, 1.3445521}, - {0.0000026, 0.0000013, -0.0000733, 0.0001919, 0.0005651}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{89.334065, 55.165158, 37.295835, 28.116805, - 25.320500, 22.376940, 14.838804, 10.928259, - 4.786676, 4.370542, 3.125810, 1.380036, - 1.092702}, - std::vector{2, 4, 2, 4, 3, 4, 4, 4, 2, 3, 3, 3, 2}, - std::vector>{ - {0.0005603, 0.0004547, 0.0002303, 0.0000663}, - {-0.0069856, -0.0055788, -0.0028302, -0.0008089}, - {-0.3343640, -0.1557195, -0.0625881, -0.0172243}, - {0.3619419, 0.1264945, 0.0348453, 0.0084699}, - {-1.0308796, -0.4508831, -0.1507849, -0.0381096}, - {-0.0478185, 0.1484171, 0.1280222, 0.0420871}, - {-0.0057128, 0.6218901, 0.4043434, 0.1274679}, - {0.0013636, 0.3532486, 0.4971943, 0.1719594}, - {-0.0006235, 0.0342938, -0.5965134, -0.2735728}, - {0.0004247, -0.0070916, -0.7336304, -0.2008144}, - {-0.0000690, 0.0009196, -0.1242625, -0.3239087}, - {0.0000572, -0.0004752, -0.0020209, 0.2157742}, - {-0.0000600, 0.0004829, 0.0010183, 1.0076695}}, - std::vector{3, 3, 3, 2}, std::vector{3, 3, 3, 0}), - SlaterTypeAtomicShell( - 2, - std::vector{52.820747, 42.469403, 26.142129, 16.086280, - 13.482811, 11.556145, 9.064544, 4.673794, - 3.165614, 2.193029, 1.092702}, - std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, - std::vector>{{0.0022794, -0.0005038}, - {0.0083947, -0.0018472}, - {0.0305705, -0.0037541}, - {0.4190687, -0.1952983}, - {0.3222736, -0.0512190}, - {0.1697066, -0.2330723}, - {0.1413863, 0.0132937}, - {0.0061150, 0.5175289}, - {-0.0012427, 0.5074630}, - {0.0002781, 0.1139282}, - {-0.0000296, 0.0004400}}, - std::vector{5, 5}, std::vector{5, 5})}), - SlaterTypeAtom( - 52, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for Te - * - * Etot=-6611.503390415 Ekin=6611.503399381 - */ - SlaterTypeAtomicShell( - 0, - std::vector{93.590515, 67.811741, 53.988581, 29.683372, - 26.218479, 26.207765, 16.745947, 15.345344, - 11.865154, 5.915313, 4.454222, 3.787930, - 1.441928, 1.173846}, - std::vector{1, 3, 1, 4, 2, 3, 2, 4, 4, 4, 2, 3, 2, 3}, - std::vector>{ - {0.0123692, -0.0209484, -0.0107535, 0.0052518, -0.0017675}, - {-0.0178768, 0.0262496, 0.0138996, -0.0069153, 0.0023076}, - {-0.9638307, 0.3512243, 0.1591626, -0.0719797, 0.0243631}, - {-0.1092143, 0.3531079, 0.1047102, -0.0225034, 0.0073338}, - {-0.1331600, -0.2076912, -0.2115460, 0.1612041, -0.0597461}, - {0.2310013, -1.0767087, -0.6258428, 0.3094931, -0.1093386}, - {-0.0294586, -0.1358250, 0.2231436, -0.3214480, 0.1297798}, - {0.0039079, 0.0021674, 0.6393538, -0.4123160, 0.1515744}, - {-0.0017628, -0.0007888, 0.3837744, -0.6519567, 0.2773152}, - {-0.0006921, -0.0002739, -0.0347745, 0.2990226, -0.0663234}, - {0.0012756, 0.0008198, 0.0851227, 1.1093529, -0.5781060}, - {-0.0000090, -0.0000534, -0.0043561, 0.1179949, -0.4801761}, - {-0.0000078, 0.0000002, 0.0000746, 0.0002796, 1.3736657}, - {0.0000028, -0.0000007, -0.0000282, 0.0001624, 0.0041990}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{87.616102, 55.668833, 38.210478, 29.010304, - 26.311565, 23.126945, 15.267977, 11.277741, - 5.322612, 4.614815, 3.200239, 1.177299, - 1.173846}, - std::vector{2, 4, 2, 4, 3, 4, 4, 4, 2, 3, 3, 2, 3}, - std::vector>{ - {0.0006998, 0.0005841, -0.0003038, 0.0000899}, - {-0.0072973, -0.0060449, 0.0031386, -0.0008994}, - {-0.3319198, -0.1558140, 0.0637800, -0.0186065}, - {0.3218415, 0.1054918, -0.0264983, 0.0071787}, - {-0.9792461, -0.4286083, 0.1453117, -0.0393839}, - {-0.0657524, 0.1350201, -0.1238806, 0.0429125}, - {-0.0051151, 0.6209780, -0.4102726, 0.1380763}, - {0.0010890, 0.3549311, -0.5042863, 0.1837167}, - {-0.0004324, 0.0390623, 0.4845411, -0.2471212}, - {0.0003078, -0.0052126, 0.8734083, -0.3016634}, - {-0.0000719, 0.0010431, 0.1064180, -0.4071339}, - {0.0000245, -0.0002654, -0.0002962, 1.4106682}, - {-0.0000132, 0.0001289, 0.0003966, -0.1044193}}, - std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 0}), - SlaterTypeAtomicShell( - 2, - std::vector{53.731320, 43.429755, 26.567495, 16.127198, - 14.562398, 12.386016, 9.261869, 4.802362, - 3.251366, 2.176784, 1.173846}, - std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, - std::vector>{{0.0028920, -0.0006035}, - {0.0103667, -0.0021475}, - {0.0448264, -0.0058475}, - {0.4138810, -0.2132586}, - {0.1738343, 0.0194842}, - {0.3117967, -0.2841288}, - {0.1361438, -0.0059267}, - {0.0045394, 0.5698709}, - {-0.0007452, 0.5068548}, - {0.0001132, 0.0665784}, - {-0.0000173, -0.0001401}}, - std::vector{5, 5}, std::vector{5, 5})}), - SlaterTypeAtom( - 53, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for I - * - * Etot=-6917.627270253 Ekin=6917.627269288 - */ - SlaterTypeAtomicShell( - 0, - std::vector{95.699405, 69.159533, 55.005356, 30.208358, - 27.514972, 26.665804, 16.754872, 15.428419, - 11.735418, 6.709553, 6.090588, 4.120560, - 1.546919, 1.205350}, - std::vector{1, 3, 1, 4, 2, 3, 2, 4, 4, 2, 4, 3, 2, 3}, - std::vector>{ - {0.0121177, -0.0207324, -0.0106515, 0.0052914, -0.0018596}, - {-0.0177550, 0.0264097, 0.0139807, -0.0070738, 0.0024700}, - {-0.9641131, 0.3516209, 0.1598894, -0.0732301, 0.0257338}, - {-0.1083059, 0.3594009, 0.1084710, -0.0211268, 0.0063415}, - {-0.1228957, -0.2008652, -0.2009195, 0.1880442, -0.0762878}, - {0.2170969, -1.1069577, -0.6584985, 0.3547063, -0.1325452}, - {-0.0275157, -0.1214900, 0.2448272, -0.5368859, 0.2390178}, - {0.0037404, 0.0029063, 0.7015212, -0.6231465, 0.2554965}, - {-0.0022116, -0.0013585, 0.3225209, -0.7957554, 0.3638283}, - {0.0016139, 0.0012441, 0.0414924, 1.1441542, -0.5854768}, - {-0.0003047, -0.0000566, 0.0015184, 0.6729804, -0.2252477}, - {0.0001247, 0.0000382, 0.0000342, 0.2182860, -0.6227461}, - {-0.0000133, -0.0000088, -0.0000710, 0.0005657, 1.3996221}, - {0.0000040, 0.0000017, 0.0000021, 0.0001858, 0.0075751}}, - std::vector{1, 1, 1, 1, 1}, - std::vector{1, 1, 1, 1, 1}), - SlaterTypeAtomicShell( - 1, - std::vector{85.708202, 56.135051, 39.210062, 29.385706, - 26.590075, 23.838904, 15.749086, 11.794452, - 6.817071, 5.065874, 3.617986, 1.304389, - 1.205350}, - std::vector{2, 4, 2, 4, 3, 4, 4, 4, 2, 3, 3, 2, 3}, - std::vector>{ - {0.0010124, 0.0007733, -0.0004060, 0.0001305}, - {-0.0085561, -0.0065209, 0.0034459, -0.0011021}, - {-0.3288613, -0.1559999, 0.0648998, -0.0193362}, - {0.3571027, 0.1214907, -0.0299992, 0.0061948}, - {-1.0193308, -0.4563591, 0.1575180, -0.0398059}, - {-0.0597356, 0.1279594, -0.1230928, 0.0498736}, - {-0.0059199, 0.5886482, -0.3891740, 0.1460453}, - {0.0017021, 0.3494954, -0.4984535, 0.2017700}, - {-0.0009544, 0.0829194, 0.2555826, -0.1840762}, - {0.0003072, -0.0000684, 1.0065627, -0.3549652}, - {-0.0000671, 0.0004521, 0.1806590, -0.4357309}, - {0.0000137, -0.0001155, 0.0026251, 1.2417183}, - {-0.0000069, 0.0000335, -0.0001878, 0.0589944}}, - std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 1}), - SlaterTypeAtomicShell( - 2, - std::vector{55.206878, 44.712489, 27.589169, 15.860443, - 14.874501, 13.018575, 9.469002, 4.890660, - 3.350299, 2.218200, 1.205350}, - std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, - std::vector>{{0.0027957, -0.0006319}, - {0.0097982, -0.0022166}, - {0.0419619, -0.0063956}, - {0.4812522, -0.2515393}, - {0.0262984, 0.1121274}, - {0.3922233, -0.3476807}, - {0.1348872, -0.0067565}, - {0.0025978, 0.6285412}, - {-0.0001471, 0.4680188}, - {-0.0000723, 0.0448103}, - {0.0000076, -0.0000061}}, - std::vector{5, 5}, std::vector{5, 5})}), -}; diff --git a/include/integratorxx/atomic_densities/k99l_anion.cpp b/include/integratorxx/atomic_densities/k99l_anion.cpp new file mode 100644 index 0000000..057b94e --- /dev/null +++ b/include/integratorxx/atomic_densities/k99l_anion.cpp @@ -0,0 +1,2847 @@ +#include "SlaterAtomicShell.hpp" +#include +static const std::map k99l_anion{ + {1, + SlaterTypeAtom(1, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for H + * + * Etot=-0.487929734 Ekin=0.487929734 + */ + SlaterTypeAtomicShell( + 0, + std::vector{3.461036, 1.704290, 1.047762, + 0.626983, 0.392736, 0.304047}, + std::vector{2, 1, 1, 1, 1, 1}, + std::vector>{ + {0.0005803}, + {0.0754088}, + {0.2438040}, + {0.3476471}, + {0.3357298}, + {0.0741188}}, + std::vector{1}, std::vector{1})})}, + {2, SlaterTypeAtom(2, std::vector{})}, + {3, + SlaterTypeAtom( + 3, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Li + * + * Etot=-7.428232059 Ekin=7.428232059 + */ + SlaterTypeAtomicShell( + 0, + std::vector{10.425629, 5.519814, 3.412780, 2.409164, + 1.431054, 0.712248, 0.325496, 0.246090, + 0.170515}, + std::vector{1, 1, 1, 1, 1, 2, 1, 2, 1}, + std::vector>{{0.0013502, 0.0001816}, + {-0.0530207, -0.0043493}, + {-0.1534049, -0.0298684}, + {-0.8060139, -0.0112505}, + {-0.0043575, -0.2120289}, + {0.0002544, 0.1374335}, + {-0.0001533, 0.7291380}, + {0.0001577, 0.1614524}, + {-0.0001454, 0.0987841}}, + std::vector{1, 1}, std::vector{1, 1})})}, + {4, SlaterTypeAtom(4, std::vector{})}, + {5, + SlaterTypeAtom( + 5, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for B + * + * Etot=-24.519221361 Ekin=24.51922136 + */ + SlaterTypeAtomicShell( + 0, + std::vector{15.943800, 7.666923, 6.168477, 4.180044, + 2.377138, 2.095029, 0.942132, 0.623905, + 0.230077}, + std::vector{2, 1, 2, 1, 1, 2, 1, 1, 1}, + std::vector>{{0.0005772, -0.0001176}, + {0.2253930, 0.0135701}, + {0.1429940, 0.0352836}, + {0.6591629, -0.2012845}, + {-0.0000833, -0.4143896}, + {0.0010341, 0.0986559}, + {0.0003328, 0.8873742}, + {0.0001253, 0.3004764}, + {0.0000050, 0.0017500}}, + std::vector{1, 1}, std::vector{1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{12.230333, 5.660905, 2.245340, 1.755314, + 1.007474, 0.593488, 0.353591, 0.230077}, + std::vector{3, 2, 3, 2, 2, 2, 2, 2}, + std::vector>{{0.0000408}, + {0.0059618}, + {-0.0527056}, + {0.2926410}, + {0.3761995}, + {0.3436074}, + {0.1755626}, + {0.0120746}}, + std::vector{2}, std::vector{0})})}, + {6, + SlaterTypeAtom( + 6, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for C + * + * Etot=-37.708843613 Ekin=37.708843614 + */ + SlaterTypeAtomicShell( + 0, + std::vector{18.920161, 9.204405, 7.499563, 5.079154, + 3.263494, 2.347924, 1.219231, 0.842734, + 0.392560}, + std::vector{2, 1, 2, 1, 1, 2, 1, 1, 1}, + std::vector>{{-0.0005423, -0.0001251}, + {-0.2314477, 0.0128461}, + {-0.1507135, 0.0309079}, + {-0.6430904, -0.1919809}, + {-0.0022351, -0.3898360}, + {-0.0014913, 0.0663604}, + {-0.0001203, 0.7370742}, + {-0.0003117, 0.4387447}, + {0.0000043, 0.0022083}}, + std::vector{1, 1}, std::vector{1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{14.841621, 6.932628, 2.773007, 2.199863, + 1.282317, 0.793656, 0.523330, 0.392560}, + std::vector{3, 2, 3, 2, 2, 2, 2, 2}, + std::vector>{{0.0000477}, + {0.0062055}, + {-0.0768275}, + {0.3788502}, + {0.3930492}, + {0.3014878}, + {0.1173838}, + {0.0051184}}, + std::vector{3}, std::vector{0})})}, + {7, + SlaterTypeAtom( + 7, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for N + * + * Etot=-54.321958875 Ekin=54.321958875 + */ + SlaterTypeAtomicShell( + 0, + std::vector{21.938661, 10.856681, 8.909576, 6.067777, + 4.082589, 2.595892, 1.388357, 0.965463, + 0.432913}, + std::vector{2, 1, 2, 1, 1, 2, 1, 1, 1}, + std::vector>{{-0.0005078, -0.0001243}, + {-0.2080903, 0.0148869}, + {-0.1346853, 0.0297488}, + {-0.6711541, -0.1833422}, + {-0.0109793, -0.3856396}, + {-0.0014067, 0.1068689}, + {-0.0001516, 0.8429430}, + {-0.0002992, 0.2729199}, + {0.0000010, 0.0015565}}, + std::vector{1, 1}, std::vector{1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{17.323397, 8.244327, 3.261863, 2.599742, + 1.481225, 0.888860, 0.570116, 0.432913}, + std::vector{3, 2, 3, 2, 2, 2, 2, 2}, + std::vector>{{0.0000491}, + {0.0056587}, + {-0.1054546}, + {0.4612442}, + {0.3948250}, + {0.2779229}, + {0.0979146}, + {0.0022926}}, + std::vector{3}, std::vector{1})})}, + {8, + SlaterTypeAtom( + 8, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for O + * + * Etot=-74.789745929 Ekin=74.789745907 + */ + SlaterTypeAtomicShell( + 0, + std::vector{25.016765, 12.463538, 10.294654, 7.040394, + 4.924651, 2.933290, 1.571277, 1.086933, + 0.509457}, + std::vector{2, 1, 2, 1, 1, 2, 1, 1, 1}, + std::vector>{{-0.0004660, -0.0001224}, + {-0.1969044, 0.0136299}, + {-0.1272168, 0.0260227}, + {-0.6798388, -0.1631544}, + {-0.0195203, -0.3892215}, + {-0.0016231, 0.1399950}, + {-0.0001018, 0.8737968}, + {-0.0003173, 0.1945784}, + {0.0000043, 0.0012193}}, + std::vector{1, 1}, std::vector{1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{18.936558, 9.868234, 4.069436, 3.277663, + 1.941449, 1.183916, 0.739250, 0.509457}, + std::vector{3, 2, 3, 2, 2, 2, 2, 2}, + std::vector>{{0.0000688}, + {0.0043545}, + {-0.0786626}, + {0.3879735}, + {0.3724017}, + {0.3025918}, + {0.1405451}, + {0.0085623}}, + std::vector{3}, std::vector{2})})}, + {9, + SlaterTypeAtom( + 9, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for F + * + * Etot=-99.459453907 Ekin=99.459453916 + */ + SlaterTypeAtomicShell( + 0, + std::vector{27.859461, 14.198763, 11.780767, 8.031062, + 5.581766, 3.381103, 1.822975, 1.273691, + 0.601642}, + std::vector{2, 1, 2, 1, 1, 2, 1, 1, 1}, + std::vector>{{-0.0004533, -0.0001162}, + {-0.1771801, 0.0165729}, + {-0.1147043, 0.0264193}, + {-0.7054388, -0.1725638}, + {-0.0240787, -0.3974454}, + {-0.0016901, 0.1299886}, + {-0.0002417, 0.8655486}, + {-0.0003235, 0.2209765}, + {0.0000010, 0.0013423}}, + std::vector{1, 1}, std::vector{1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{21.725428, 11.133649, 4.578593, 3.691125, + 2.175263, 1.339077, 0.854546, 0.601642}, + std::vector{3, 2, 3, 2, 2, 2, 2, 2}, + std::vector>{{0.0000591}, + {0.0041123}, + {-0.0953385}, + {0.4339485}, + {0.3711336}, + {0.2848333}, + {0.1279481}, + {0.0077227}}, + std::vector{3}, std::vector{3})})}, + {10, SlaterTypeAtom(10, std::vector{})}, + {11, + SlaterTypeAtom( + 11, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Na + * + * Etot=-161.85512594 Ekin=161.855125937 + */ + SlaterTypeAtomicShell( + 0, + std::vector{ + 33.336556, 17.598737, + 14.711404, 9.861039, 6.404866, 4.829528, 2.472014, + 1.193509, 0.391524, + 0.278296, 0.163409}, + std::vector{2, 1, 2, 1, 1, 2, 1, 1, 1, 2, 1}, + std::vector>{ + {-0.0004508, -0.0001007, 0.0000113}, + {-0.1704241, 0.0302092, -0.0027062}, + {-0.1142421, 0.0363231, -0.0033864}, + {-0.7205942, -0.2555745, 0.0233291}, + {-0.0151250, -0.5003298, 0.0538025}, + {-0.0015844, -0.0165269, -0.0090077}, + {-0.0010215, 1.3397395, -0.0732966}, + {0.0000259, 0.0035027, -0.3143869}, + {-0.0000053, -0.0002299, 0.7793485}, + {0.0000069, 0.0002262, 0.2695675}, + {-0.0000052, -0.0001631, 0.1628299}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{ + 30.043629, + 13.641469, 5.586447, 4.513905, 2.629663, 1.869157, + 0.632847, 0.163409}, + std::vector{3, 2, 3, 2, 2, 2, 2, 2}, + std::vector>{ + {0.0000391}, + {0.0041805}, + {-0.1404590}, + {0.5696933}, + {0.4801164}, + {0.1530404}, + {0.0012768}, + {0.0000245}}, + std::vector{3}, std::vector{3})})}, + {12, SlaterTypeAtom(12, std::vector{})}, + {13, + SlaterTypeAtom( + 13, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Al + * + * Etot=-241.878265202 Ekin=241.878265187 + */ + SlaterTypeAtomicShell( + 0, + std::vector{ + 36.399566, 20.293399, + 17.130849, 9.373457, 8.282543, 5.554571, 3.854464, + 2.087410, 0.811882, + 0.524197, 0.200917}, + std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1, 1}, + std::vector>{ + {-0.0005862, -0.0001532, 0.0000359}, + {-0.2745534, 0.0179503, 0.0004280}, + {-0.1936497, 0.0252617, -0.0016231}, + {0.3281195, 0.1929742, -0.0113958}, + {-0.8498816, -0.5672029, 0.1869008}, + {0.0026152, 0.3768408, 0.0277493}, + {-0.0014977, 0.7095238, 0.0122557}, + {0.0003879, 0.0306829, -0.9429818}, + {-0.0000525, -0.0008124, 1.1632146}, + {0.0000287, 0.0005450, 0.2733734}, + {-0.0000032, -0.0000422, 0.0024096}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{ + 35.478457, + 15.221279, 9.147023, 7.667927, 4.286887, 2.732141, + 2.504351, 1.009121, + 0.590791, 0.334303, + 0.200917}, + std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2, 2}, + std::vector>{ + {-0.0000463, 0.0000070}, + {-0.0044618, 0.0006386}, + {0.1384590, -0.0202861}, + {0.0994466, -0.0172449}, + {0.4739996, -0.0580203}, + {-0.2294286, 0.0051942}, + {0.5686738, -0.1354115}, + {0.0010362, 0.3306397}, + {-0.0000047, 0.4862200}, + {0.0000596, 0.3060346}, + {-0.0000031, 0.0249529}}, + std::vector{3, 2}, std::vector{3, 0})})}, + {14, + SlaterTypeAtom( + 14, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Si + * + * Etot=-288.889660201 Ekin=288.889660102 + */ + SlaterTypeAtomicShell( + 0, + std::vector{39.830960, 22.047483, 18.652077, + 10.310938, 9.137493, 6.065377, 4.354530, + 2.503308, + 1.029187, + 0.720996, + 0.351588}, + std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1, 1}, + std::vector>{ + {-0.0005203, -0.0001399, 0.0000377}, + {-0.2524369, 0.0201415, 0.0018499}, + {-0.1770929, 0.0259300, -0.0003553}, + {0.3352238, 0.1782044, 0.0002560}, + {-0.8924653, -0.5717747, 0.2240457}, + {0.0030277, 0.3405770, 0.0840205}, + {-0.0019611, 0.7307786, 0.0130346}, + {0.0006791, 0.0494446, -1.1052918}, + {-0.0000922, -0.0006235, 0.9374986}, + {0.0000595, 0.0008560, 0.5429274}, + {-0.0000069, -0.0000617, 0.0040359}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{ + 37.700775, + 16.610892, 9.943042, 8.449657, 4.852901, 3.316241, + 3.064639, 1.259502, + 0.787892, 0.501857, + 0.351588}, + std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2, 2}, + std::vector>{ + {-0.0000505, 0.0000094}, + {-0.0041598, 0.0007747}, + {0.1334780, -0.0258912}, + {0.0858841, -0.0204900}, + {0.4492469, -0.0733688}, + {-0.1889698, -0.0130529}, + {0.5666789, -0.1668297}, + {0.0015587, 0.3874979}, + {-0.0002711, 0.4861129}, + {0.0001005, 0.2499434}, + {-0.0000326, 0.0152949}}, + std::vector{3, 3}, std::vector{3, 0})})}, + {15, + SlaterTypeAtom( + 15, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for P + * + * Etot=-340.698873531 Ekin=340.698873552 + */ + SlaterTypeAtomicShell( + 0, + std::vector{44.369160, 23.598828, 20.043622, 11.349839, + 10.158832, 6.412656, 4.806833, 2.815498, + 1.215465, + 0.851087, + 0.392984}, + std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1, 1}, + std::vector>{ + {-0.0004062, -0.0001141, 0.0000350}, + {-0.2376169, 0.0252154, 0.0040189}, + {-0.1626515, 0.0290864, 0.0014586}, + {0.3146943, 0.1588878, 0.0147221}, + {-0.9009474, -0.5703849, 0.2302141}, + {0.0018557, 0.3484053, 0.1347913}, + {-0.0018915, 0.7156330, -0.0668189}, + {0.0007658, 0.0557135, -1.1875647}, + {-0.0000962, 0.0000245, 1.0023276}, + {0.0000631, 0.0008353, 0.5477627}, + {-0.0000062, -0.0000317, 0.0043351}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{ + 40.124946, 17.826226, + 10.634247, 9.184590, 5.316114, 3.626602, 3.365483, + 1.602892, 0.997613, + 0.605218, 0.392984}, + std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2, 2}, + std::vector>{ + {-0.0000494, 0.0000117}, + {-0.0040312, 0.0008909}, + {0.1317716, -0.0307934}, + {0.0712995, -0.0227698}, + {0.5023535, -0.0656931}, + {-0.1722291, 0.0316790}, + {0.5077528, -0.2621823}, + {0.0018818, 0.3662968}, + {0.0002122, 0.4974518}, + {0.0002116, 0.2886559}, + {-0.0000014, 0.0210666}}, + std::vector{3, 3}, std::vector{3, 1})})}, + {16, + SlaterTypeAtom( + 16, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for S + * + * Etot=-397.538430165 Ekin=397.538430032 + */ + SlaterTypeAtomicShell( + 0, + std::vector{46.571054, 25.187097, 21.415230, 12.310795, + 11.127747, 6.428186, 5.028365, 2.996013, + 1.443579, + 1.005833, + 0.464283}, + std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1, 1}, + std::vector>{ + {-0.0004058, -0.0001090, 0.0000369}, + {-0.2315967, 0.0315749, 0.0016898}, + {-0.1581716, 0.0338849, -0.0006143}, + {0.2896646, 0.1543413, 0.0087481}, + {-0.8878870, -0.5744032, 0.2140579}, + {-0.0000242, 0.5464703, 0.1463124}, + {-0.0007542, 0.5390136, -0.2664403}, + {0.0003471, 0.0269750, -1.0871038}, + {-0.0000039, 0.0023661, 0.9431339}, + {0.0000188, 0.0002613, 0.6835730}, + {-0.0000007, 0.0000458, 0.0052762}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{ + 42.238912, 19.367238, + 11.466335, 9.996813, 5.755231, 3.903857, 3.629279, + 1.858377, 1.154252, + 0.704989, 0.464283}, + std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2, 2}, + std::vector>{ + {-0.0000545, 0.0000145}, + {-0.0036483, 0.0009063}, + {0.1263526, -0.0334683}, + {0.0638382, -0.0242805}, + {0.5608588, -0.0623559}, + {-0.1521249, 0.0883727}, + {0.4386121, -0.3493597}, + {0.0020050, 0.3929020}, + {0.0006668, 0.4980531}, + {0.0003443, 0.2767924}, + {0.0000226, 0.0193340}}, + std::vector{3, 3}, std::vector{3, 2})})}, + {17, + SlaterTypeAtom( + 17, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Cl + * + * Etot=-459.576925241 Ekin=459.576925415 + */ + SlaterTypeAtomicShell( + 0, + std::vector{50.991930, 26.778785, 22.840430, 13.082044, + 11.776618, 6.686253, 5.259265, 3.223617, + 1.606335, + 1.129735, + 0.548276}, + std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1, 1}, + std::vector>{ + {-0.0003374, -0.0000959, 0.0000349}, + {-0.2263593, 0.0297587, -0.0041815}, + {-0.1528670, 0.0312668, -0.0055535}, + {0.3063227, 0.1553444, -0.0132051}, + {-0.9125854, -0.5781005, 0.2216085}, + {0.0008836, 0.7009737, 0.1088838}, + {-0.0015484, 0.3956730, -0.3961622}, + {0.0009407, 0.0183368, -0.9564042}, + {-0.0001036, 0.0033983, 0.9640923}, + {0.0000673, 0.0002212, 0.6906989}, + {-0.0000051, 0.0000582, 0.0051699}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{44.014044, 20.735588, 12.212935, + 10.853501, 6.290925, 4.135144, 3.807468, + 2.067738, + 1.288075, + 0.805822, + 0.548276}, + std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2, 2}, + std::vector>{ + {-0.0000596, 0.0000173}, + {-0.0034904, 0.0009464}, + {0.1197393, -0.0345178}, + {0.0486058, -0.0219891}, + {0.5956616, -0.0665949}, + {-0.1792224, 0.1632088}, + {0.4467387, -0.4360400}, + {0.0008766, 0.4274225}, + {0.0001823, 0.4897304}, + {-0.0000258, 0.2561310}, + {0.0000061, 0.0169566}}, + std::vector{3, 3}, std::vector{3, 3})})}, + {18, SlaterTypeAtom(18, std::vector{})}, + {19, + SlaterTypeAtom( + 19, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for K + * + * Etot=-599.161916516 Ekin=599.161916638 + */ + SlaterTypeAtomicShell( + 0, + std::vector{ + 49.991524, 27.435790, + 20.244148, + 13.647317, 7.416191, 5.499569, 5.499062, 2.240122, + 1.788620, 0.934075, + 0.304652, 0.236660, + 0.143670}, + std::vector{1, 3, 1, 3, 2, 2, 1, 2, 1, 1, 2, 1, 1}, + std::vector>{ + {-0.0018856, 0.0015077, 0.0004624, 0.0000382}, + {0.0151693, -0.0090133, -0.0029780, -0.0002501}, + {0.8145563, -0.1592138, -0.0511508, -0.0068196}, + {-0.0871817, 0.0959068, 0.0398755, 0.0067256}, + {-0.2673035, 1.2653769, 0.2452620, 0.0223608}, + {-0.0999176, 0.3342032, 0.7481786, 0.1311444}, + {0.5632550, -0.7131464, -0.0941254, 0.0014498}, + {-0.0062089, 0.0144756, -0.6296306, -0.0234439}, + {0.0103345, -0.0195052, -0.8065928, -0.0836240}, + {-0.0004410, 0.0004432, -0.0137600, -0.4636688}, + {-0.0001566, 0.0000610, -0.0032022, -0.4012869}, + {0.0002021, -0.0000898, 0.0042643, 1.4037720}, + {0.0000036, 0.0000035, 0.0000134, 0.1847155}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{ + 46.062507, 24.192699, + 13.842159, 9.350886, 7.517371, 5.428016, 2.596674, + 2.165503, 1.542162, + 0.604923, 0.143670}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, + std::vector>{{0.0000984, 0.0000377}, + {0.0030373, 0.0010852}, + {-0.0674562, -0.0119085}, + {0.0899587, 0.0672649}, + {-0.7690332, -0.2083988}, + {-0.2810664, -0.3423672}, + {0.0036192, -0.1433941}, + {-0.0070662, 0.8844800}, + {0.0007138, 0.4245646}, + {-0.0000165, 0.0043768}, + {0.0000032, 0.0001038}}, + std::vector{3, 3}, std::vector{3, 3})})}, + {20, SlaterTypeAtom(20, std::vector{})}, + {21, + SlaterTypeAtom( + 21, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Sc + * + * Etot=-759.688773345 Ekin=759.688773319 + */ + SlaterTypeAtomicShell( + 0, + std::vector{ + 55.382936, 30.410195, + 22.329140, + 15.370662, 8.591628, 6.585295, 6.585295, 2.786635, + 1.829409, 1.328337, + 0.364821, 0.286519, + 0.179063}, + std::vector{1, 3, 1, 3, 2, 2, 1, 2, 1, 1, 2, 1, 1}, + std::vector>{ + {-0.0016163, 0.0014702, 0.0004637, 0.0000642}, + {0.0130154, -0.0088182, -0.0030016, -0.0004231}, + {0.8154310, -0.1506719, -0.0519367, -0.0081523}, + {-0.0802930, 0.0736275, 0.0363948, 0.0064495}, + {-0.2398332, 1.2038901, 0.1831352, 0.0157322}, + {-0.0730315, 0.4034547, 0.7943552, 0.1524469}, + {0.5159588, -0.7256294, -0.1890894, -0.0185463}, + {0.0018106, 0.0069953, -0.9101058, -0.1106486}, + {-0.0027779, -0.0061847, -0.4672033, 0.1229455}, + {0.0007526, 0.0016055, 0.0151767, -0.5711140}, + {0.0000753, 0.0001211, 0.0008749, -0.4203956}, + {-0.0000973, -0.0001598, -0.0012958, 1.4141094}, + {-0.0000028, -0.0000027, 0.0000341, 0.1663090}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{54.243471, 26.893549, 14.561742, + 10.907417, 8.549329, 6.370362, 2.639554, + 2.283652, + 1.549144, + 0.663979, + 0.179063}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, + std::vector>{ + {0.0000671, 0.0000265}, + {0.0026514, 0.0010130}, + {-0.1105802, -0.0133089}, + {-0.0094599, 0.0626505}, + {-0.5935204, -0.2116607}, + {-0.3183394, -0.3701283}, + {0.0048396, -0.3440426}, + {-0.0081039, 1.4111325}, + {0.0001409, 0.0930428}, + {-0.0000088, 0.0030858}, + {0.0000012, 0.0000485}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{ + 17.759059, + 13.669684, 6.574908, 4.202261, 2.616004, 1.568423, + 0.934889, 0.546028, + 0.179063}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0012426}, + {0.0052912}, + {0.0309188}, + {0.1737675}, + {0.3041901}, + {0.3713852}, + {0.2712025}, + {0.0803053}, + {0.0005065}}, + std::vector{2}, + std::vector{0})})}, + {22, + SlaterTypeAtom( + 22, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ti + * + * Etot=-848.372549024 Ekin=848.372548985 + */ + SlaterTypeAtomicShell( + 0, + std::vector{ + 53.362122, 31.101929, + 23.254666, + 15.554931, 9.215081, 8.297459, 7.042452, 2.986466, + 1.953684, 1.394125, + 0.366573, 0.286915, + 0.178451}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, + std::vector>{ + {0.0025362, 0.0028037, 0.0010579, 0.0001615}, + {-0.0154181, -0.0128454, -0.0050051, -0.0007656}, + {-0.8403807, -0.1622881, -0.0591901, -0.0090218}, + {0.0711103, 0.0594676, 0.0329751, 0.0054373}, + {0.1304860, 1.0769229, 0.1275466, 0.0078444}, + {-0.3228601, -0.5313497, -0.1253033, -0.0117579}, + {-0.0010891, 0.3323238, 0.8085384, 0.1470180}, + {0.0014200, 0.0113035, -0.8876738, -0.1168654}, + {-0.0020869, -0.0121618, -0.5006406, 0.0983001}, + {0.0005397, 0.0031173, 0.0137533, -0.5034610}, + {0.0000524, 0.0003056, 0.0007829, -0.4297602}, + {-0.0000675, -0.0003865, -0.0011254, 1.4078860}, + {-0.0000017, -0.0000133, 0.0000226, 0.1611872}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{49.052804, 29.000740, 15.647648, + 11.743528, 9.150376, 6.821285, 2.718281, + 2.335949, + 1.201431, + 0.296940, + 0.178451}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, + std::vector>{ + {-0.0001807, 0.0000824}, + {-0.0028710, 0.0012308}, + {0.0963446, -0.0108845}, + {0.0012375, 0.0613050}, + {0.6014700, -0.2136355}, + {0.3306640, -0.3799511}, + {-0.0063358, -0.5104482}, + {0.0099108, 1.6427784}, + {-0.0000473, 0.0210885}, + {0.0000049, 0.0005568}, + {-0.0000030, -0.0001902}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{ + 19.219515, + 14.720700, 6.901584, 4.483890, 2.849417, 1.773766, + 1.098544, 0.670500, + 0.178451}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0012719}, + {0.0057172}, + {0.0403062}, + {0.1974766}, + {0.3183531}, + {0.3551067}, + {0.2379290}, + {0.0567391}, + {0.0001999}}, + std::vector{3}, + std::vector{0})})}, + {23, + SlaterTypeAtom( + 23, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for V + * + * Etot=-942.863131519 Ekin=942.863131342 + */ + SlaterTypeAtomicShell( + 0, + std::vector{ + 55.842918, 32.594460, + 24.300504, + 16.433286, 9.772722, 8.674616, 7.481430, 3.187533, + 2.042488, 1.470520, + 0.374680, 0.292746, + 0.180793}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, + std::vector>{ + {0.0023893, 0.0026404, 0.0010204, 0.0001552}, + {-0.0144058, -0.0120557, -0.0048235, -0.0007364}, + {-0.8395719, -0.1564619, -0.0578244, -0.0085395}, + {0.0688478, 0.0529190, 0.0300052, 0.0046097}, + {0.1375056, 1.0916335, 0.1314529, 0.0090042}, + {-0.3305081, -0.5671825, -0.1386110, -0.0148109}, + {0.0011118, 0.3541262, 0.8291183, 0.1422670}, + {0.0009023, 0.0106635, -0.8803316, -0.1244574}, + {-0.0013134, -0.0108602, -0.5224418, 0.1052151}, + {0.0003736, 0.0030206, 0.0235315, -0.4770818}, + {0.0000385, 0.0002920, 0.0012842, -0.4257615}, + {-0.0000483, -0.0003638, -0.0017369, 1.3910464}, + {-0.0000018, -0.0000145, -0.0000050, 0.1621316}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{49.923386, 30.468610, 16.001986, + 12.393599, 9.431869, 7.200978, 2.914974, + 2.500856, + 1.337711, + 0.383619, + 0.180793}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, + std::vector>{ + {0.0002218, 0.0001000}, + {0.0029367, 0.0012659}, + {-0.1335673, -0.0139067}, + {-0.0589027, 0.0574579}, + {-0.5295888, -0.2338441}, + {-0.3113287, -0.3639014}, + {0.0067561, -0.5230709}, + {-0.0106945, 1.6573337}, + {0.0000588, 0.0243782}, + {-0.0000059, 0.0005206}, + {0.0000026, -0.0000803}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{ + 20.565465, + 15.711032, 7.172226, 4.685764, 2.977741, 1.864561, + 1.168592, 0.727885, + 0.180793}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0012751}, + {0.0059302}, + {0.0517129}, + {0.2233057}, + {0.3384978}, + {0.3429347}, + {0.2015450}, + {0.0379091}, + {0.0001053}}, + std::vector{4}, + std::vector{0})})}, + {24, + SlaterTypeAtom( + 24, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Cr + * + * Etot=-1043.337096348 Ekin=1043.33709679 + */ + SlaterTypeAtomicShell( + 0, + std::vector{ + 58.382226, 34.087668, + 25.333158, 17.224734, + 10.248845, 9.051773, 7.805308, 3.374424, 2.250278, + 1.494155, 0.380715, + 0.296594, 0.182410}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, + std::vector>{ + {0.0022693, 0.0025148, 0.0010605, 0.0001578}, + {-0.0136270, -0.0114460, -0.0050188, -0.0007501}, + {-0.8411367, -0.1534166, -0.0566354, -0.0080491}, + {0.0674976, 0.0512647, 0.0245196, 0.0035125}, + {0.1387798, 1.1326040, 0.1725794, 0.0151069}, + {-0.3300561, -0.5901103, -0.1329834, -0.0133734}, + {0.0019854, 0.3346561, 0.8441142, 0.1389464}, + {0.0008220, 0.0096691, -0.7922747, -0.1084656}, + {-0.0011009, -0.0086485, -0.6332073, 0.0288549}, + {0.0002161, 0.0016700, 0.0074514, -0.4012830}, + {0.0000282, 0.0002018, 0.0008438, -0.4289528}, + {-0.0000351, -0.0002495, -0.0011308, 1.3865670}, + {-0.0000013, -0.0000101, -0.0000042, 0.1603936}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{51.154838, 32.222325, 16.599417, + 13.016410, 9.775073, 7.649953, 3.078973, + 2.639500, + 1.400075, + 0.473342, + 0.182410}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, + std::vector>{{0.0002672, 0.0001133}, + {0.0029329, 0.0012387}, + {-0.1590536, -0.0172807}, + {-0.1021738, 0.0510268}, + {-0.4606878, -0.2360597}, + {-0.3136037, -0.3576656}, + {0.0081783, -0.5557029}, + {-0.0127672, 1.6917057}, + {0.0000571, 0.0219550}, + {-0.0000045, 0.0004462}, + {0.0000014, -0.0000064}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{ + 21.492999, + 16.491301, 7.450483, 4.896508, 3.106206, 1.942927, + 1.224260, 0.767462, + 0.182410}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0013654}, + {0.0061977}, + {0.0623358}, + {0.2438060}, + {0.3547136}, + {0.3327021}, + {0.1708187}, + {0.0233789}, + {0.0000570}}, + std::vector{5}, std::vector{0})})}, + {25, + SlaterTypeAtom( + 25, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Mn + * + * Etot=-1149.72910981 Ekin=1149.729109808 + */ + SlaterTypeAtomicShell( + 0, + std::vector{ + 60.922088, 35.578992, + 26.382693, 18.099137, + 10.799060, 9.428930, 8.235703, 3.569622, 2.363017, + 1.603296, 0.397321, + 0.309012, 0.189340}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, + std::vector>{ + {0.0021852, 0.0023823, 0.0010296, 0.0001587}, + {-0.0129756, -0.0108415, -0.0048743, -0.0007548}, + {-0.8404647, -0.1482076, -0.0551836, -0.0078539}, + {0.0655907, 0.0462515, 0.0220359, 0.0029393}, + {0.1442246, 1.1452386, 0.1777468, 0.0166110}, + {-0.3362495, -0.6213723, -0.1466705, -0.0164642}, + {0.0042306, 0.3538115, 0.8580661, 0.1384264}, + {0.0004766, 0.0097765, -0.7990482, -0.1171210}, + {-0.0006336, -0.0087452, -0.6291384, 0.0495656}, + {0.0001352, 0.0018265, 0.0079291, -0.4042321}, + {0.0000160, 0.0001945, 0.0008665, -0.4305054}, + {-0.0000198, -0.0002392, -0.0011630, 1.3831057}, + {-0.0000007, -0.0000098, -0.0000015, 0.1599965}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{52.244623, 33.796475, 17.288171, 13.672378, + 10.035013, 7.962215, 3.288979, 2.819590, + 1.562578, + 0.565981, + 0.189340}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, + std::vector>{{0.0003161, 0.0001374}, + {0.0029734, 0.0012831}, + {-0.1732351, -0.0194840}, + {-0.1255228, 0.0465182}, + {-0.4631670, -0.2716405}, + {-0.2747729, -0.3262070}, + {0.0079666, -0.5458110}, + {-0.0126882, 1.6827274}, + {0.0000586, 0.0282639}, + {-0.0000075, 0.0005931}, + {0.0000018, 0.0000008}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{22.548097, 17.335339, 7.728048, 5.103472, + 3.241497, 2.019729, 1.263922, 0.791292, + 0.189340}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0013878}, + {0.0062469}, + {0.0734631}, + {0.2574239}, + {0.3561627}, + {0.3187309}, + {0.1633221}, + {0.0243887}, + {0.0000603}}, + std::vector{5}, std::vector{1})})}, + {26, + SlaterTypeAtom( + 26, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Fe + * + * Etot=-1262.367073348 Ekin=1262.367073364 + */ + SlaterTypeAtomicShell( + 0, + std::vector{ + 63.375942, 37.071868, + 27.408666, 18.882781, + 11.270772, 9.806087, 8.556712, 3.753679, 2.551715, + 1.669625, 0.409589, + 0.317716, 0.194221}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, + std::vector>{ + {0.0020808, 0.0022667, 0.0010649, 0.0001649}, + {-0.0122937, -0.0102322, -0.0050139, -0.0007803}, + {-0.8425080, -0.1455793, -0.0539250, -0.0075731}, + {0.0643160, 0.0459403, 0.0174006, 0.0020915}, + {0.1442801, 1.1801846, 0.2163860, 0.0224245}, + {-0.3340886, -0.6409644, -0.1430997, -0.0157770}, + {0.0048405, 0.3361873, 0.8668394, 0.1375414}, + {0.0003360, 0.0087937, -0.7345330, -0.1071365}, + {-0.0004300, -0.0072711, -0.7176191, 0.0166856}, + {0.0000744, 0.0012345, -0.0011431, -0.3757249}, + {0.0000094, 0.0001299, 0.0005083, -0.4361850}, + {-0.0000116, -0.0001597, -0.0006988, 1.3853983}, + {-0.0000004, -0.0000062, 0.0000081, 0.1576999}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{54.334408, 35.288558, 17.824366, 14.193502, + 10.165385, 8.274472, 3.490356, 2.994543, + 1.738636, + 0.651020, + 0.194221}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, + std::vector>{{0.0003272, 0.0001317}, + {0.0029407, 0.0012041}, + {-0.2008667, -0.0243557}, + {-0.1663875, 0.0393168}, + {-0.4400364, -0.3173177}, + {-0.2318938, -0.2751673}, + {0.0082595, -0.5339280}, + {-0.0132899, 1.6666809}, + {0.0000526, 0.0365913}, + {-0.0000084, 0.0007781}, + {0.0000015, 0.0000004}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{23.619037, 18.190090, 8.022500, 5.298464, + 3.366204, 2.098778, 1.315008, 0.824717, + 0.194221}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0013969}, + {0.0062623}, + {0.0846688}, + {0.2711343}, + {0.3568111}, + {0.3052414}, + {0.1540352}, + {0.0232419}, + {0.0000582}}, + std::vector{5}, std::vector{2})})}, + {27, + SlaterTypeAtom( + 27, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Co + * + * Etot=-1381.351808853 Ekin=1381.351808754 + */ + SlaterTypeAtomicShell( + 0, + std::vector{65.933940, 38.602449, 28.457199, 19.680631, + 11.730375, 10.183244, 8.847546, 3.908452, + 2.781132, + 1.720412, + 0.424477, + 0.328149, + 0.198540}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, + std::vector>{ + {0.0020523, 0.0021337, 0.0010735, 0.0001676}, + {-0.0118902, -0.0095766, -0.0050393, -0.0007909}, + {-0.8430505, -0.1427437, -0.0522809, -0.0072314}, + {0.0639260, 0.0467414, 0.0135842, 0.0013471}, + {0.1458467, 1.2176181, 0.2578680, 0.0285847}, + {-0.3349229, -0.6597339, -0.1297285, -0.0136158}, + {0.0050553, 0.3143338, 0.8847775, 0.1376758}, + {0.0003082, 0.0078485, -0.6387890, -0.0919661}, + {-0.0003863, -0.0061489, -0.8508921, -0.0249661}, + {0.0000404, 0.0007070, -0.0142082, -0.3472814}, + {0.0000031, 0.0000646, -0.0004534, -0.4315754}, + {-0.0000044, -0.0000812, 0.0005051, 1.3746625}, + {0.0000001, -0.0000019, 0.0000421, 0.1611951}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{55.920505, 37.164751, 18.833573, 15.033140, + 10.752655, 8.611029, 3.713220, 3.180785, + 1.908317, + 0.759136, + 0.198540}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, + std::vector>{{0.0003695, 0.0001621}, + {0.0028970, 0.0012756}, + {-0.1807020, -0.0209455}, + {-0.1445929, 0.0393582}, + {-0.4880568, -0.3234830}, + {-0.2231426, -0.2817259}, + {0.0082193, -0.5216942}, + {-0.0134304, 1.6521114}, + {0.0000714, 0.0466046}, + {-0.0000136, 0.0009828}, + {0.0000018, 0.0000134}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{ + 24.534659, + 18.971063, 8.326788, 5.499398, 3.497383, 2.178992, + 1.360938, 0.850361, + 0.198540}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0014348}, + {0.0062919}, + {0.0951075}, + {0.2817124}, + {0.3561907}, + {0.2958872}, + {0.1462523}, + {0.0209828}, + {0.0000471}}, + std::vector{5}, std::vector{3})})}, + {28, + SlaterTypeAtom( + 28, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ni + * + * Etot=-1506.821131919 Ekin=1506.821131914 + */ + SlaterTypeAtomicShell( + 0, + std::vector{69.286380, 40.172265, 29.477735, 20.544867, + 12.255834, 10.580401, 9.238444, 4.090071, + 2.913300, + 1.790912, + 0.438919, + 0.338644, + 0.202453}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, + std::vector>{ + {0.0017981, 0.0019329, -0.0010108, 0.0001617}, + {-0.0109793, -0.0090443, 0.0049382, -0.0007940}, + {-0.8437800, -0.1386381, 0.0506818, -0.0069246}, + {0.0624210, 0.0439034, -0.0112288, 0.0007890}, + {0.1479364, 1.2322485, -0.2704584, 0.0306498}, + {-0.3361237, -0.6822763, 0.1359915, -0.0151180}, + {0.0060950, 0.3213458, -0.8927781, 0.1347255}, + {0.0001003, 0.0073415, 0.6203752, -0.0933801}, + {-0.0001061, -0.0053866, 0.8766474, -0.0252236}, + {0.0000101, 0.0006197, 0.0154787, -0.3352612}, + {-0.0000002, 0.0000573, 0.0005438, -0.4209068}, + {-0.0000001, -0.0000712, -0.0006173, 1.3553314}, + {0.0000002, -0.0000019, -0.0000437, 0.1672362}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{57.424455, 38.946411, 19.986887, 15.976360, + 11.468575, 8.982149, 4.070111, 3.484407, + 2.298962, + 0.965531, + 0.202453}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, + std::vector>{{0.0004196, 0.0002154}, + {0.0029000, 0.0014428}, + {-0.1509101, -0.0185258}, + {-0.1091593, 0.0361878}, + {-0.5430088, -0.3001871}, + {-0.2295189, -0.3188535}, + {0.0078118, -0.4237643}, + {-0.0133892, 1.5100711}, + {0.0001131, 0.1104014}, + {-0.0000263, 0.0019398}, + {0.0000020, 0.0000268}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{ + 25.388665, + 19.711520, 8.635589, 5.694278, 3.624230, 2.264710, + 1.420470, 0.891079, + 0.202453}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0014816}, + {0.0063271}, + {0.1052036}, + {0.2915272}, + {0.3538071}, + {0.2847968}, + {0.1405086}, + {0.0209595}, + {0.0000489}}, + std::vector{5}, std::vector{4})})}, + {29, + SlaterTypeAtom( + 29, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Cu + * + * Etot=-1638.964144099 Ekin=1638.964144144 + */ + SlaterTypeAtomicShell( + 0, + std::vector{72.014363, 41.772406, 30.543805, 21.425299, + 12.757196, 10.917885, 9.613085, 4.283572, + 3.026154, + 1.863101, + 0.444541, + 0.342667, + 0.205342}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, + std::vector>{ + {0.0017678, 0.0017646, -0.0009889, 0.0001556}, + {-0.0105872, -0.0082616, 0.0048386, -0.0007636}, + {-0.8421099, -0.1342454, 0.0488660, -0.0065326}, + {0.0621223, 0.0435913, -0.0087026, 0.0004143}, + {0.1545816, 1.2541381, -0.2906574, 0.0329187}, + {-0.3452067, -0.7100510, 0.1455132, -0.0165002}, + {0.0079966, 0.3240586, -0.8925512, 0.1312451}, + {-0.0001755, 0.0063245, 0.6042882, -0.0922375}, + {0.0002562, -0.0038509, 0.9000576, -0.0264074}, + {-0.0000273, 0.0004790, 0.0134554, -0.3223327}, + {-0.0000040, 0.0000366, 0.0002633, -0.4289288}, + {0.0000048, -0.0000453, -0.0002741, 1.3605195}, + {0.0000002, -0.0000013, -0.0000319, 0.1630179}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{60.062765, 40.706627, 20.710188, 16.615205, + 11.849238, 9.337764, 4.216232, 3.608526, + 2.348113, + 0.992864, + 0.205342}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, + std::vector>{{0.0004068, 0.0001927}, + {0.0027730, 0.0013124}, + {-0.1571512, -0.0175659}, + {-0.1214073, 0.0362728}, + {-0.5375809, -0.3247554}, + {-0.2166107, -0.2970315}, + {0.0083744, -0.4556855}, + {-0.0141787, 1.5545330}, + {0.0000999, 0.0956067}, + {-0.0000250, 0.0017393}, + {0.0000019, 0.0000250}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{ + 26.128341, + 20.393292, 8.948380, 5.893469, 3.754950, 2.346669, + 1.470002, 0.920877, + 0.205342}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0015513}, + {0.0063905}, + {0.1145629}, + {0.2994371}, + {0.3521206}, + {0.2778605}, + {0.1337351}, + {0.0185435}, + {0.0000418}}, + std::vector{5}, std::vector{5})})}, + {30, SlaterTypeAtom(30, std::vector{})}, + {31, + SlaterTypeAtom( + 31, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ga + * + * Etot=-1923.260378638 Ekin=1923.2603788 + */ + SlaterTypeAtomicShell( + 0, + std::vector{77.246394, 44.687244, 32.588265, 22.965766, + 14.682166, 14.657637, + 11.466970, 6.395287, 3.763203, 2.189549, + 0.751315, + 0.649165, + 0.189877}, + std::vector{1, 3, 1, 3, 2, 1, 2, 1, 1, 1, 2, 1, 1}, + std::vector>{ + {0.0016949, 0.0017580, 0.0008658, 0.0001456}, + {-0.0101154, -0.0083853, -0.0042377, -0.0007059}, + {-0.8461626, -0.1174274, -0.0504926, -0.0126634}, + {0.0573561, 0.0178202, 0.0160458, 0.0081243}, + {0.0575343, 0.8250599, 0.0076372, -0.0334700}, + {-0.2422388, -0.5835042, -0.3177262, -0.0521672}, + {-0.0061075, 0.5551403, 0.7089844, 0.2273514}, + {0.0011999, 0.0466384, 1.4378066, 0.2509371}, + {-0.0001216, 0.0010812, -2.2780802, -0.1946874}, + {0.0000328, 0.0005665, -0.0186189, -0.9308754}, + {0.0000074, 0.0001285, -0.0005361, -0.6545178}, + {-0.0000112, -0.0001966, 0.0007160, 2.0211906}, + {-0.0000003, -0.0000054, 0.0000122, 0.0031324}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{48.751647, 38.849002, 22.797614, 17.677399, + 11.175979, 4.872316, 4.147271, 2.887329, + 1.002528, 0.579895, 0.325798, 0.189877}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2, 2}, + std::vector>{ + {0.0046534, 0.0014404, -0.0001581}, + {0.0119772, 0.0038674, -0.0004214}, + {-0.2345141, -0.0503483, 0.0055066}, + {-0.2684543, -0.0208644, 0.0011513}, + {-0.5526942, -0.5392629, 0.0743668}, + {-0.0088323, 0.8743654, -0.0955657}, + {0.0032718, 0.2438786, 0.0156012}, + {-0.0021492, 0.1213724, -0.1667349}, + {0.0001111, 0.0019407, 0.3475419}, + {-0.0000787, -0.0007387, 0.4664435}, + {0.0000403, 0.0003525, 0.3096848}, + {-0.0000127, -0.0001016, 0.0278590}}, + std::vector{3, 3, 2}, std::vector{3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{27.726545, 21.855074, 9.651325, 6.348006, + 4.046633, 2.625580, 1.710788, 0.770866, + 0.189877}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0017553}, + {0.0067472}, + {0.1380717}, + {0.3353792}, + {0.3846761}, + {0.2433383}, + {0.0417798}, + {0.0006191}, + {0.0000328}}, + std::vector{5}, std::vector{5})})}, + {32, + SlaterTypeAtom( + 32, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ge + * + * Etot=-2075.394739699 Ekin=2075.394740002 + */ + SlaterTypeAtomicShell( + 0, + std::vector{79.613972, 45.818924, 33.572086, 23.611760, + 15.443246, 15.440255, + 11.983485, 6.428350, 4.034480, 2.518672, + 0.914403, + 0.791321, + 0.344495}, + std::vector{1, 3, 1, 3, 2, 1, 2, 1, 1, 1, 2, 1, 1}, + std::vector>{ + {0.0017574, 0.0018709, -0.0009778, 0.0001840}, + {-0.0105069, -0.0090271, 0.0047956, -0.0008848}, + {-0.8526563, -0.1123216, 0.0514635, -0.0148718}, + {0.0528824, 0.0066706, -0.0130737, 0.0095067}, + {0.0466150, 0.7862753, 0.0072033, -0.0457659}, + {-0.2241071, -0.5875993, 0.3139092, -0.0496572}, + {-0.0035038, 0.6038437, -0.7168634, 0.2625505}, + {0.0005826, 0.0469915, -1.6809075, 0.2651306}, + {-0.0000460, -0.0013647, 2.5018795, -0.0462622}, + {0.0000172, 0.0012179, 0.0283244, -1.2042039}, + {0.0000040, 0.0002602, 0.0003050, -0.5018708}, + {-0.0000062, -0.0004013, -0.0001036, 1.9558819}, + {-0.0000003, -0.0000166, -0.0000186, 0.0042540}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{51.327548, 40.786772, 23.838958, 18.479328, + 11.670561, 5.013203, 4.410244, 3.203385, + 1.275961, 0.899637, 0.555655, 0.344495}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2, 2}, + std::vector>{ + {0.0044823, 0.0013748, -0.0002089}, + {0.0116359, 0.0037326, -0.0005687}, + {-0.2242463, -0.0475567, 0.0068204}, + {-0.2609266, -0.0196224, 0.0008369}, + {-0.5680372, -0.5480380, 0.1028912}, + {-0.0098169, 0.8828678, -0.0988367}, + {0.0058178, 0.1962189, 0.0630848}, + {-0.0043946, 0.1531944, -0.3141338}, + {0.0004199, 0.0023050, 0.2719311}, + {-0.0003352, -0.0007029, 0.4497300}, + {0.0001247, 0.0000929, 0.3904679}, + {-0.0000306, -0.0000304, 0.0339316}}, + std::vector{3, 3, 3}, std::vector{3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{29.320580, 22.954779, 10.041271, 6.615628, + 4.263649, 2.969233, 2.331130, 1.493057, + 0.344495}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0016417}, + {0.0066888}, + {0.1468737}, + {0.3437621}, + {0.3884478}, + {0.1768956}, + {0.0651775}, + {0.0081431}, + {0.0000998}}, + std::vector{5}, std::vector{5})})}, + {33, + SlaterTypeAtom( + 33, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for As + * + * Etot=-2234.222936911 Ekin=2234.222945522 + */ + SlaterTypeAtomicShell( + 0, + std::vector{54.379943, 40.312268, 33.668614, 22.964897, + 13.839443, 13.667421, 6.306807, 5.183466, + 3.465452, + 1.585163, + 1.006385, + 0.884865, + 0.383821}, + std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1, 1}, + std::vector>{ + {-0.0114407, -0.0464535, -0.0195849, 0.0063761}, + {0.0205968, 0.0502391, 0.0215359, -0.0069607}, + {0.9791607, 0.3937002, 0.1581243, -0.0498408}, + {-0.0248538, -0.1034114, -0.0381069, 0.0134196}, + {0.0637049, -0.8343164, -0.4212188, 0.0844373}, + {-0.0270581, -0.1311350, -0.3198750, 0.1125919}, + {-0.0117261, 0.0674989, 0.2082877, 0.0476326}, + {0.0163492, -0.1061532, 0.9440563, -0.4046830}, + {-0.0011458, 0.0188074, 0.2360044, -0.6373162}, + {-0.0002507, 0.0189987, 0.1766325, 0.2844943}, + {-0.0003647, 0.0204617, 0.1905659, -0.2221690}, + {0.0007579, -0.0457405, -0.4253608, 1.3331490}, + {0.0000044, 0.0000530, 0.0004741, 0.0051822}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{50.139883, 40.762467, 23.845046, 18.871367, + 13.517094, 6.273065, 5.431821, 3.943193, + 1.157275, + 0.967964, + 0.560220, + 0.383821}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, + std::vector>{ + {-0.0061472, 0.0038580, -0.0008612}, + {-0.0140127, 0.0086129, -0.0019383}, + {0.3531616, -0.1689808, 0.0350403}, + {0.4428732, -0.2054690, 0.0412265}, + {0.2960448, -0.3025554, 0.0694743}, + {0.0167162, 0.6102879, -0.1635560}, + {-0.0028990, 0.5229978, -0.1015518}, + {0.0008938, 0.1452139, -0.1768701}, + {0.0002287, -0.0018831, -0.5636044}, + {-0.0002736, 0.0037339, 1.4163594}, + {-0.0000170, -0.0004695, 0.2463488}, + {0.0000077, 0.0001902, 0.0171069}}, + std::vector{3, 3, 3}, std::vector{3, 3, 1}), + SlaterTypeAtomicShell( + 2, + std::vector{ + 32.077423, 24.693333, + 10.836043, 8.023980, 6.771001, 4.513535, 2.963741, + 1.672180, 0.383821}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0012569}, + {0.0058336}, + {0.1209636}, + {0.1111971}, + {0.2610695}, + {0.4244801}, + {0.1916791}, + {0.0095066}, + {0.0000718}}, + std::vector{5}, std::vector{5})})}, + {34, + SlaterTypeAtom( + 34, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Se + * + * Etot=-2399.90472428 Ekin=2399.904733005 + */ + SlaterTypeAtomicShell( + 0, + std::vector{56.492283, 41.849649, 34.849601, 23.890667, + 14.338307, 14.323000, 6.610870, 5.476009, + 3.828650, + 1.741750, + 1.121369, + 0.991886, + 0.450481}, + std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1, 1}, + std::vector>{ + {-0.0142700, -0.0459459, -0.0194517, 0.0066499}, + {0.0225967, 0.0498082, 0.0214848, -0.0073084}, + {0.9788984, 0.3920689, 0.1588263, -0.0527793}, + {-0.0263316, -0.1059705, -0.0385701, 0.0139074}, + {0.0693696, -0.8145290, -0.4070736, 0.0874963}, + {-0.0297976, -0.1450358, -0.3171158, 0.1195343}, + {-0.0109904, 0.0692396, 0.3155885, 0.0232068}, + {0.0154286, -0.1117019, 0.7759354, -0.3180606}, + {-0.0005167, 0.0164892, 0.2735161, -0.7305751}, + {0.0006514, 0.0123772, 0.1558354, 0.3583077}, + {0.0005733, 0.0128815, 0.1607989, -0.1444863}, + {-0.0013908, -0.0297076, -0.3711167, 1.2058770}, + {0.0000072, 0.0000218, 0.0003433, 0.0058397}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{52.021585, 42.345087, 24.776042, 19.667209, + 14.121030, 6.738664, 5.842328, 4.279773, + 1.344317, + 1.133042, + 0.660219, + 0.450481}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, + std::vector>{ + {-0.0060016, -0.0038152, -0.0009383}, + {-0.0135145, -0.0084432, -0.0020823}, + {0.3472942, 0.1681230, 0.0389540}, + {0.4357847, 0.2033659, 0.0458730}, + {0.3052341, 0.3061019, 0.0787100}, + {0.0200974, -0.5503386, -0.1702394}, + {-0.0037066, -0.5603257, -0.1206358}, + {0.0011642, -0.1652721, -0.2173729}, + {0.0003573, 0.0043766, -0.5105746}, + {-0.0004351, -0.0073424, 1.3684020}, + {-0.0000299, 0.0001133, 0.2690489}, + {0.0000120, -0.0000973, 0.0164944}}, + std::vector{3, 3, 3}, std::vector{3, 3, 2}), + SlaterTypeAtomicShell( + 2, + std::vector{ + 33.093837, 25.549208, + 11.229189, 8.375129, 6.984656, 4.764977, 3.177210, + 1.747553, 0.450481}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0012724}, + {0.0058150}, + {0.1256747}, + {0.1218554}, + {0.2576887}, + {0.4281566}, + {0.1693564}, + {0.0069414}, + {0.0000579}}, + std::vector{5}, std::vector{5})})}, + {35, + SlaterTypeAtom( + 35, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Br + * + * Etot=-2572.536271045 Ekin=2572.536270073 + */ + SlaterTypeAtomicShell( + 0, + std::vector{58.840306, 43.270254, 35.952413, 24.803745, + 14.998407, 14.991540, 6.938357, 5.780359, + 4.192317, + 1.889531, + 1.231111, + 1.095425, + 0.527883}, + std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1, 1}, + std::vector>{ + {-0.0150578, -0.0443478, -0.0188460, 0.0066956}, + {0.0234986, 0.0500429, 0.0217071, -0.0076885}, + {0.9782386, 0.3900522, 0.1592105, -0.0551564}, + {-0.0264291, -0.1054679, -0.0377009, 0.0138228}, + {0.0702309, -0.7780784, -0.3838960, 0.0872892}, + {-0.0295224, -0.1802036, -0.3249610, 0.1275577}, + {-0.0103410, 0.0724452, 0.4192798, -0.0020129}, + {0.0144823, -0.1198624, 0.6001426, -0.2114816}, + {-0.0000133, 0.0168493, 0.3199792, -0.8345737}, + {0.0012247, 0.0101188, 0.1359506, 0.4148850}, + {0.0011040, 0.0100297, 0.1335307, -0.0800800}, + {-0.0027171, -0.0239443, -0.3187011, 1.1030590}, + {0.0000091, 0.0000147, 0.0002369, 0.0061373}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{53.913287, 43.927707, 25.707038, 20.463051, + 14.724966, 7.204263, 6.238755, 4.593395, + 1.526346, + 1.291162, + 0.769482, + 0.527883}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, + std::vector>{ + {-0.0058597, -0.0037417, -0.0009852}, + {-0.0130567, -0.0082078, -0.0021588}, + {0.3418309, 0.1669898, 0.0418784}, + {0.4290415, 0.2015111, 0.0494357}, + {0.3135023, 0.3080355, 0.0858891}, + {0.0236377, -0.4961278, -0.1718187}, + {-0.0044939, -0.5952576, -0.1392965}, + {0.0014399, -0.1810018, -0.2545602}, + {0.0005042, 0.0055083, -0.4752443}, + {-0.0006089, -0.0084526, 1.3427977}, + {-0.0000392, 0.0002975, 0.2803135}, + {0.0000171, -0.0000505, 0.0195208}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{ + 34.476213, 26.582226, + 11.687116, 8.714807, 7.051196, 4.996404, 3.385056, + 1.843194, 0.527883}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0012191}, + {0.0056419}, + {0.1256612}, + {0.1527871}, + {0.2505389}, + {0.4183793}, + {0.1492843}, + {0.0056539}, + {0.0000481}}, + std::vector{5}, std::vector{5})})}, + {36, SlaterTypeAtom(36, std::vector{})}, + {37, + SlaterTypeAtom( + 37, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Rb + * + * Etot=-2938.354897972 Ekin=2938.354900435 + */ + SlaterTypeAtomicShell( + 0, + std::vector{ + 61.629682, 45.609573, + 37.968851, 26.259916, + 15.906141, + 15.901177, 8.802636, 5.631993, 5.201952, 2.157946, + 1.717872, 1.716577, + 0.481476, 0.250025, + 0.138072}, + std::vector{1, 3, 1, 4, 2, 3, 4, 3, 2, 2, 3, 2, 2, 2, 2}, + std::vector>{ + {-0.0150512, 0.0464682, 0.0197355, 0.0066518, -0.0009842}, + {0.0224292, -0.0499546, -0.0216153, -0.0073321, 0.0010973}, + {0.9798815, -0.3953952, -0.1620217, -0.0547102, 0.0081028}, + {-0.0250764, 0.1073309, 0.0385223, 0.0117024, -0.0016040}, + {0.0672349, 0.7910330, 0.4339866, 0.1506536, -0.0223578}, + {-0.0275909, 0.1752496, 0.3482654, 0.1415211, -0.0216766}, + {-0.0036978, -0.0281660, -0.1788390, -0.0195187, + -0.0004641}, + {-0.0047748, -0.0501495, 0.4374275, -0.1853446, 0.0428085}, + {0.0107653, 0.1053812, -1.5144490, -0.7145223, 0.1123919}, + {-0.0002960, 0.0016869, 0.0074049, 1.0112855, -0.3718686}, + {-0.0001154, 0.0006514, 0.0032468, 0.0005534, -0.2045309}, + {0.0003552, -0.0020478, -0.0106815, 0.3298020, 0.2220577}, + {0.0000034, -0.0000175, -0.0000746, 0.0003326, 0.5596823}, + {-0.0000021, 0.0000105, 0.0000434, -0.0001714, 0.5195034}, + {0.0000008, -0.0000038, -0.0000155, 0.0000613, 0.0590673}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{56.312357, 46.213720, 27.400960, 21.896380, + 15.895409, 9.262586, 7.251847, 5.278655, + 1.702362, 1.505340, 0.570910, 0.138072}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, + std::vector>{ + {-0.0062682, -0.0041421, -0.0014323}, + {-0.0132316, -0.0086167, -0.0029817}, + {0.3382369, 0.1716350, 0.0554268}, + {0.4181467, 0.2023561, 0.0631884}, + {0.3133550, 0.3189967, 0.1177236}, + {0.0341586, -0.3328366, -0.1625820}, + {-0.0006541, -0.7087529, -0.2179102}, + {0.0004972, -0.2493203, -0.3569470}, + {0.0000622, 0.0045788, -0.5197016}, + {-0.0000914, -0.0072511, 1.6934874}, + {-0.0000003, 0.0000169, 0.0062741}, + {0.0000001, 0.0000007, 0.0001394}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{36.120235, 28.064432, 12.198814, 8.899858, + 7.156927, 5.245780, 3.674489, 2.119550, + 0.138072}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0013195}, + {0.0058029}, + {0.1606932}, + {0.1633238}, + {0.3038761}, + {0.3652525}, + {0.0936727}, + {0.0021795}, + {-0.0000003}}, + std::vector{5}, std::vector{5})})}, + {38, SlaterTypeAtom(38, std::vector{})}, + {39, + SlaterTypeAtom( + 39, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Y + * + * Etot=-3331.683106745 Ekin=3331.683111301 + */ + SlaterTypeAtomicShell( + 0, + std::vector{ + 65.578865, 48.619329, + 40.255923, 28.236248, + 17.389229, + 17.371817, 9.690120, 6.307218, 5.892936, 2.969391, + 2.631004, 1.851811, + 0.692974, 0.361680, + 0.079350}, + std::vector{1, 3, 1, 4, 2, 3, 4, 3, 2, 2, 2, 2, 2, 1, 1}, + std::vector>{ + {-0.0182754, 0.0454548, -0.0193772, 0.0070922, -0.0016404}, + {0.0243727, -0.0480450, 0.0210051, -0.0077223, 0.0018058}, + {0.9790433, -0.3928103, 0.1631921, -0.0599715, 0.0140366}, + {-0.0266879, 0.1064778, -0.0359939, 0.0117869, -0.0023834}, + {0.0719088, 0.6999329, -0.3825725, 0.1422969, -0.0384671}, + {-0.0278726, 0.2565795, -0.3734493, 0.1619456, -0.0407286}, + {-0.0031684, -0.0368348, 0.2569323, -0.0464669, 0.0068044}, + {-0.0037266, -0.0587894, -0.1714163, -0.3649806, + 0.1339473}, + {0.0090488, 0.1321206, 1.1670834, -0.5908750, 0.1408412}, + {-0.0001155, 0.0033798, -0.0119384, -0.9124118, + -0.1480929}, + {0.0001078, -0.0029259, 0.0137110, 2.1367505, -0.0086859}, + {-0.0000130, 0.0003116, -0.0011536, 0.1475888, -0.5999492}, + {0.0000011, -0.0000271, 0.0001081, -0.0005864, 0.6069211}, + {-0.0000007, 0.0000173, -0.0000709, 0.0004481, 0.6250722}, + {0.0000000, -0.0000010, 0.0000041, -0.0000220, 0.0028749}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{48.700078, 42.737411, 27.358746, 19.556496, + 15.843922, 11.432235, 7.974166, 5.932445, + 2.295395, 1.841004, 1.116257, 0.517865, + 0.192877, 0.079350}, + std::vector{2, 3, 3, 2, 3, 3, 3, 3, 4, 2, 4, 3, 2, 2}, + std::vector>{ + {-0.0124540, 0.0168758, -0.0066349, 0.0010146}, + {-0.0161212, 0.0208868, -0.0081255, 0.0012440}, + {-0.1094917, 0.1110579, -0.0433734, 0.0066175}, + {0.9316712, -0.5058391, 0.1754897, -0.0264212}, + {0.2280771, -0.1510063, 0.0512243, -0.0075245}, + {0.0055852, 0.1775923, -0.1022261, 0.0157515}, + {0.0039026, 0.7067569, -0.2325234, 0.0351708}, + {-0.0008232, 0.2842479, -0.4365526, 0.0717711}, + {-0.0001255, -0.0029711, -0.2517369, 0.0291959}, + {0.0001908, 0.0063396, 1.4699018, -0.2529652}, + {0.0000164, 0.0000677, 0.0023821, 0.2172600}, + {-0.0000101, -0.0000524, 0.0013401, 0.4515458}, + {0.0000041, 0.0000239, -0.0005530, 0.4531274}, + {-0.0000012, -0.0000061, 0.0001216, 0.0591973}}, + std::vector{3, 3, 3, 1}, std::vector{3, 3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{41.573472, 31.385895, 13.106625, 12.420341, + 8.392388, 6.961804, 4.566537, 2.573134, + 1.539634, 0.923170, 0.533884, 0.079350}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0008979, -0.0001963}, + {0.0048905, -0.0010802}, + {0.1768026, -0.0412242}, + {0.0054093, -0.0102746}, + {0.5271644, -0.0965388}, + {0.2202650, -0.0770593}, + {0.1622557, -0.0304051}, + {0.0026656, 0.2790049}, + {0.0000865, 0.5038534}, + {-0.0000387, 0.3291778}, + {0.0000245, 0.0507976}, + {-0.0000007, 0.0006043}}, + std::vector{5, 1}, std::vector{5, 0})})}, + {40, + SlaterTypeAtom( + 40, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Zr + * + * Etot=-3538.994497048 Ekin=3538.994505207 + */ + SlaterTypeAtomicShell( + 0, + std::vector{ + 67.450497, 50.087841, + 41.392563, 29.203784, + 18.041660, 18.037815, + 10.118813, 6.735228, 6.345881, 4.033866, 2.682391, + 1.959441, 0.685741, + 0.366699, 0.186704}, + std::vector{1, 3, 1, 4, 2, 3, 4, 3, 2, 2, 2, 2, 2, 2, 1}, + std::vector>{ + {-0.0197051, 0.0452642, -0.0193672, 0.0072202, -0.0013063}, + {0.0251466, -0.0472109, 0.0207317, -0.0077793, 0.0014301}, + {0.9787454, -0.3920777, 0.1639758, -0.0614383, 0.0111611}, + {-0.0274623, 0.1059963, -0.0357500, 0.0117295, -0.0018523}, + {0.0744913, 0.6707022, -0.3660594, 0.1370423, -0.0253373}, + {-0.0287005, 0.2811478, -0.3790909, 0.1671284, -0.0318586}, + {-0.0030744, -0.0385862, 0.2790722, -0.0412189, + -0.0009738}, + {-0.0031680, -0.0556716, -0.0169612, -0.4668059, + 0.1262526}, + {0.0085295, 0.1355351, 0.9874193, -0.4789560, 0.0992254}, + {-0.0000634, 0.0012005, 0.0015454, -0.2084663, -0.0134847}, + {0.0000252, -0.0004107, 0.0044455, 1.3595031, -0.1736661}, + {-0.0000056, 0.0000800, -0.0003575, 0.1965534, -0.2657894}, + {0.0000002, -0.0000050, 0.0000420, 0.0002784, 0.4874538}, + {-0.0000001, 0.0000042, -0.0000335, 0.0000454, 0.4249767}, + {0.0000000, -0.0000024, 0.0000189, -0.0000393, 0.2309974}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{65.754581, 53.003930, 29.684560, 24.275120, + 17.824462, 11.572641, 8.371764, 6.151678, + 2.061198, 1.843327, 0.677908, 0.186704}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, + std::vector>{ + {-0.0030051, -0.0023612, -0.0010139}, + {-0.0072010, -0.0055707, -0.0023878}, + {0.3214929, 0.1701449, 0.0660290}, + {0.3844645, 0.1914235, 0.0715090}, + {0.3227414, 0.3291544, 0.1489441}, + {0.0615132, -0.2437134, -0.1672794}, + {0.0016671, -0.7618044, -0.2769802}, + {-0.0002697, -0.2794925, -0.4809022}, + {-0.0001622, 0.0040894, -0.7835793}, + {0.0001902, -0.0069743, 2.0272951}, + {0.0000087, 0.0000028, 0.0050135}, + {-0.0000017, 0.0000015, 0.0000241}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{43.336041, 32.711952, 14.125436, 12.762793, + 8.478264, 6.944099, 4.634623, 2.960983, + 1.857180, 1.129865, 0.668007, 0.186704}, + std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0008059, -0.0001893}, + {0.0044072, -0.0010483}, + {0.0821292, -0.0048241}, + {0.1100197, -0.0467264}, + {0.5690147, -0.1193854}, + {0.2165166, -0.0843227}, + {0.1095572, -0.0227410}, + {0.0030234, 0.2301344}, + {0.0000887, 0.4476480}, + {0.0000807, 0.3855142}, + {0.0000054, 0.1184603}, + {0.0000011, 0.0008638}}, + std::vector{5, 3}, std::vector{5, 0})})}, + {41, + SlaterTypeAtom( + 41, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Nb + * + * Etot=-3753.57821457 Ekin=3753.578226707 + */ + SlaterTypeAtomicShell( + 0, + std::vector{ + 69.512532, 51.614236, + 42.515673, 30.184309, + 18.723442, 18.716561, + 10.523020, 7.039269, 6.671101, 3.877900, 2.886243, + 2.110581, 0.708176, + 0.373352, 0.186523}, + std::vector{1, 3, 1, 4, 2, 3, 4, 3, 2, 2, 2, 2, 2, 2, 1}, + std::vector>{ + {-0.0205455, 0.0444095, -0.0190613, 0.0072548, -0.0012790}, + {0.0256215, -0.0463009, 0.0204248, -0.0078252, 0.0014018}, + {0.9780452, -0.3905523, 0.1643599, -0.0629156, 0.0111381}, + {-0.0282982, 0.1052952, -0.0352373, 0.0117639, -0.0018104}, + {0.0770330, 0.6398451, -0.3486597, 0.1318855, -0.0236862}, + {-0.0293059, 0.3067306, -0.3859970, 0.1727030, -0.0320344}, + {-0.0030107, -0.0429903, 0.3038131, -0.0455898, + -0.0004446}, + {-0.0029777, -0.0574503, 0.0556090, -0.5549741, 0.1400280}, + {0.0082630, 0.1466040, 0.8846437, -0.4477064, 0.0886842}, + {-0.0000170, 0.0012885, 0.0024238, -0.2632190, -0.0183359}, + {0.0000100, -0.0006233, 0.0043749, 1.4044997, -0.1537283}, + {0.0000000, 0.0000966, -0.0001634, 0.2553177, -0.2690566}, + {-0.0000002, -0.0000043, 0.0000342, 0.0003490, 0.4770890}, + {0.0000003, 0.0000035, -0.0000270, -0.0000293, 0.4301772}, + {-0.0000002, -0.0000019, 0.0000150, 0.0000010, 0.2310141}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{63.780867, 52.162440, 30.371699, 24.649854, + 18.350796, 13.080766, 8.775199, 6.467897, + 2.204689, 1.967866, 0.739804, 0.186523}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, + std::vector>{ + {-0.0045591, -0.0036751, -0.0017471}, + {-0.0098892, -0.0078177, -0.0037126}, + {0.3242591, 0.1866532, 0.0804228}, + {0.3821090, 0.2068725, 0.0856723}, + {0.2756111, 0.3441840, 0.1775524}, + {0.1067299, -0.2546100, -0.2024140}, + {0.0026266, -0.7715525, -0.2902968}, + {-0.0003100, -0.2972796, -0.5140535}, + {-0.0000747, 0.0047976, -0.7846228}, + {0.0000724, -0.0082080, 2.0491495}, + {0.0000040, -0.0000033, 0.0048972}, + {-0.0000007, 0.0000025, 0.0000504}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{44.354547, 33.570462, 15.734639, 13.220427, + 8.597817, 7.171274, 4.931586, 2.978717, + 1.889005, 1.179953, 0.726010, 0.186523}, + std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0007886, -0.0002121}, + {0.0042106, -0.0011547}, + {0.0306833, -0.0003048}, + {0.1788440, -0.0597304}, + {0.5782014, -0.1395082}, + {0.1831509, -0.0973164}, + {0.1112117, 0.0009345}, + {0.0025507, 0.3030998}, + {0.0001239, 0.4631073}, + {0.0000291, 0.3235849}, + {0.0000159, 0.0737649}, + {-0.0000005, 0.0002410}}, + std::vector{5, 4}, std::vector{5, 0})})}, + {42, + SlaterTypeAtom( + 42, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Mo + * + * Etot=-3975.526266257 Ekin=3975.526282579 + */ + SlaterTypeAtomicShell( + 0, + std::vector{ + 72.171260, 53.282680, + 43.695075, 31.308097, + 19.520212, 19.511167, + 11.093926, 7.889569, 7.662932, 6.021759, 2.932198, + 2.127438, 0.728567, + 0.379287, 0.185662}, + std::vector{1, 3, 1, 4, 2, 3, 4, 3, 2, 2, 2, 2, 2, 2, 1}, + std::vector>{ + {-0.0213710, 0.0421866, -0.0181415, 0.0070173, -0.0011926}, + {0.0267711, -0.0455240, 0.0201565, -0.0078732, 0.0013757}, + {0.9761296, -0.3864815, 0.1635538, -0.0637235, 0.0108980}, + {-0.0293565, 0.1020802, -0.0336357, 0.0110641, -0.0014516}, + {0.0810435, 0.5941859, -0.3162384, 0.1185503, -0.0198315}, + {-0.0308380, 0.3437923, -0.3881068, 0.1757280, -0.0318419}, + {-0.0032777, -0.0447979, 0.2936241, -0.0254055, + -0.0136830}, + {-0.0012007, -0.0377410, 0.3147814, -0.4567790, 0.1474970}, + {0.0078045, 0.1431093, 0.4532044, 0.1472042, -0.0012754}, + {-0.0006231, -0.0012863, 0.1720172, -0.8237343, 0.0833306}, + {0.0000261, -0.0000459, 0.0044871, 1.3457781, -0.2205734}, + {-0.0000075, -0.0000176, -0.0002503, 0.1807776, + -0.2000181}, + {0.0000005, 0.0000004, 0.0000391, 0.0001479, 0.4642576}, + {-0.0000004, -0.0000002, -0.0000308, 0.0000492, 0.4373041}, + {0.0000002, 0.0000001, 0.0000170, -0.0000363, 0.2335787}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{65.418449, 53.871421, 32.139412, 25.948942, + 19.316894, 13.511969, 9.137267, 6.780455, + 2.368037, 2.109289, 0.851790, 0.185662}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, + std::vector>{ + {-0.0058081, -0.0042985, -0.0020736}, + {-0.0118127, -0.0086949, -0.0041973}, + {0.3049834, 0.1688305, 0.0740938}, + {0.3639126, 0.1844057, 0.0767276}, + {0.2956090, 0.3179430, 0.1666213}, + {0.1275620, -0.1740115, -0.1686733}, + {0.0017506, -0.7720077, -0.2941074}, + {-0.0000057, -0.3098511, -0.5462047}, + {0.0000386, 0.0061042, -0.7423118}, + {-0.0000898, -0.0103714, 2.0297033}, + {0.0000004, -0.0000169, 0.0058845}, + {-0.0000001, 0.0000039, 0.0000907}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{45.537869, 34.510321, 17.073392, 14.023118, + 8.876223, 7.317837, 4.989926, 3.040713, + 1.947284, 1.238428, 0.779653, 0.185662}, + std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0007861, -0.0002362}, + {0.0041804, -0.0012839}, + {0.0090645, 0.0038317}, + {0.1920552, -0.0644005}, + {0.6094473, -0.1656614}, + {0.1876679, -0.1183450}, + {0.0819115, 0.0396706}, + {0.0014811, 0.3553647}, + {0.0001400, 0.4636800}, + {-0.0000559, 0.2782379}, + {0.0000104, 0.0465181}, + {-0.0000008, 0.0001190}}, + std::vector{5, 5}, std::vector{5, 0})})}, + {43, + SlaterTypeAtom( + 43, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Tc + * + * Etot=-4204.764629736 Ekin=4204.764637773 + */ + SlaterTypeAtomicShell( + 0, + std::vector{ + 75.312699, 55.705916, + 45.130608, 32.948324, + 20.612275, + 20.612017, 9.748223, 7.509306, 7.509229, 3.928282, + 3.511620, 2.441652, + 0.754281, 0.391683, + 0.191237}, + std::vector{1, 3, 1, 4, 2, 3, 3, 3, 2, 4, 2, 2, 2, 2, 1}, + std::vector>{ + {0.0243485, 0.0389377, -0.0168266, 0.0065729, -0.0011148}, + {-0.0289138, -0.0416455, 0.0185653, -0.0073903, 0.0012723}, + {-0.9712891, -0.3776308, 0.1607656, -0.0636049, 0.0108514}, + {0.0348639, 0.0982839, -0.0333496, 0.0102854, -0.0015012}, + {-0.0971986, 0.4888660, -0.1994818, 0.0865790, -0.0159968}, + {0.0375744, 0.4036611, -0.3510232, 0.1717656, -0.0312503}, + {0.0117379, -0.2096826, 1.0830379, -0.2518218, 0.0276461}, + {0.0038239, -0.0870840, 0.3951767, -0.7946260, 0.1691449}, + {-0.0192551, 0.3813834, -0.3374335, -0.1494111, 0.0397904}, + {-0.0000663, -0.0006892, 0.0004232, 0.1703339, 0.0105701}, + {0.0000505, 0.0021103, 0.0051256, 0.9448810, -0.1241593}, + {0.0000486, 0.0001057, 0.0003456, 0.4570704, -0.3172773}, + {-0.0000020, 0.0000007, 0.0000229, 0.0006257, 0.4641094}, + {0.0000017, -0.0000014, -0.0000169, -0.0002252, 0.4343993}, + {-0.0000010, 0.0000009, 0.0000092, 0.0001026, 0.2330159}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{67.176031, 55.690402, 33.823668, 27.242414, + 20.253084, 13.943172, 9.485245, 7.076767, + 2.531225, 2.252153, 0.965516, 0.191237}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, + std::vector>{ + {-0.0066817, -0.0047041, -0.0022851}, + {-0.0128774, -0.0090929, -0.0044197}, + {0.2885507, 0.1550686, 0.0689589}, + {0.3455475, 0.1665313, 0.0696676}, + {0.3138828, 0.2998679, 0.1580529}, + {0.1461839, -0.1118537, -0.1406968}, + {0.0007761, -0.7756982, -0.3016106}, + {0.0003568, -0.3172883, -0.5749762}, + {0.0001805, 0.0072250, -0.7069047}, + {-0.0002915, -0.0122801, 2.0163096}, + {-0.0000045, -0.0000327, 0.0079077}, + {0.0000004, 0.0000048, 0.0000933}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{46.021191, 35.133830, 18.569919, 14.659353, + 9.176789, 7.572081, 5.242938, 3.147052, + 1.997374, 1.264586, 0.796743, 0.191237}, + std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0008472, -0.0002818}, + {0.0043093, -0.0014661}, + {0.0004270, 0.0050921}, + {0.1955331, -0.0665411}, + {0.6242047, -0.1848279}, + {0.1788231, -0.1371490}, + {0.0772024, 0.0724655}, + {0.0018975, 0.3989416}, + {0.0001273, 0.4524227}, + {0.0000808, 0.2492072}, + {0.0000100, 0.0389424}, + {0.0000000, 0.0000978}}, + std::vector{5, 5}, std::vector{5, 1})})}, + {44, + SlaterTypeAtom( + 44, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ru + * + * Etot=-4441.528474293 Ekin=4441.528480802 + */ + SlaterTypeAtomicShell( + 0, + std::vector{ + 77.746812, 57.466455, + 46.317218, 34.073622, + 21.312636, 21.306721, + 10.096369, 7.857654, 7.824953, 4.120062, 3.846079, + 2.552612, 0.778953, + 0.401619, 0.194084}, + std::vector{1, 3, 1, 4, 3, 2, 3, 2, 3, 4, 2, 2, 2, 2, 1}, + std::vector>{ + {-0.0249567, 0.0375532, -0.0163027, 0.0064550, -0.0010772}, + {0.0293870, -0.0403412, 0.0180662, -0.0072952, 0.0012357}, + {0.9692208, -0.3746753, 0.1604227, -0.0643758, 0.0108076}, + {-0.0368136, 0.0972223, -0.0334736, 0.0104956, -0.0015153}, + {-0.0404947, 0.4241115, -0.3513257, 0.1739301, -0.0311278}, + {0.1035393, 0.4589601, -0.1792372, 0.0793509, -0.0145206}, + {-0.0131046, -0.2222370, 1.1389994, -0.2630109, 0.0280405}, + {0.0210085, 0.3983462, -0.4394253, -0.1153945, 0.0334452}, + {-0.0036563, -0.0834676, 0.4254046, -0.8640296, 0.1807073}, + {0.0001132, -0.0001999, 0.0002073, 0.2230730, 0.0019753}, + {-0.0001346, 0.0014298, 0.0067860, 0.9198180, -0.1254160}, + {-0.0000789, -0.0001209, 0.0006844, 0.4790080, -0.3078610}, + {0.0000030, 0.0000089, 0.0000166, 0.0006417, 0.4582059}, + {-0.0000026, -0.0000084, -0.0000115, -0.0002401, + 0.4378864}, + {0.0000015, 0.0000048, 0.0000062, 0.0001101, 0.2339459}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{68.938264, 57.610608, 36.267946, 28.920214, + 21.287857, 14.267432, 9.883781, 7.431783, + 2.641987, 2.349342, 0.987970, 0.194084}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, + std::vector>{ + {-0.0091106, -0.0058719, -0.0029117}, + {-0.0162705, -0.0106090, -0.0052860}, + {0.2685516, 0.1385858, 0.0626349}, + {0.3268001, 0.1488179, 0.0618999}, + {0.3457456, 0.2822395, 0.1498222}, + {0.1603924, -0.0441081, -0.1103729}, + {-0.0007972, -0.7623887, -0.2902504}, + {0.0009163, -0.3433060, -0.6087395}, + {0.0003552, 0.0094050, -0.7374328}, + {-0.0005383, -0.0156048, 2.0544390}, + {-0.0000094, -0.0000681, 0.0069511}, + {0.0000009, 0.0000080, 0.0000801}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{46.539696, 35.746927, 20.071778, 15.306154, + 9.535520, 7.866816, 5.498039, 3.241090, + 2.034099, 1.282084, 0.806257, 0.194084}, + std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0009267, -0.0003483}, + {0.0045099, -0.0017471}, + {-0.0038084, 0.0061416}, + {0.1911556, -0.0673912}, + {0.6343085, -0.2017240}, + {0.1782613, -0.1590119}, + {0.0728860, 0.1079659}, + {0.0026223, 0.4395264}, + {-0.0001145, 0.4450001}, + {0.0002681, 0.2184439}, + {-0.0000275, 0.0268344}, + {0.0000025, 0.0000770}}, + std::vector{5, 5}, std::vector{5, 2})})}, + {45, + SlaterTypeAtom( + 45, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Rh + * + * Etot=-4685.875577988 Ekin=4685.875593411 + */ + SlaterTypeAtomicShell( + 0, + std::vector{ + 80.746947, 59.354316, + 47.521316, 35.255376, + 22.085628, 22.040298, + 10.532538, 8.319295, 8.317816, 3.782996, 3.488047, + 2.586704, 0.801327, + 0.410571, 0.196115}, + std::vector{1, 3, 1, 4, 2, 3, 3, 3, 2, 3, 2, 2, 2, 2, 1}, + std::vector>{ + {0.0249308, 0.0352552, -0.0153756, 0.0061406, -0.0010037}, + {-0.0300468, -0.0392582, 0.0176636, -0.0073049, 0.0012066}, + {-0.9660031, -0.3702798, 0.1594030, -0.0647284, 0.0106503}, + {0.0389095, 0.0955393, -0.0333553, 0.0095065, -0.0013597}, + {-0.1100813, 0.4237072, -0.1553145, 0.0734671, -0.0133213}, + {0.0434788, 0.4485033, -0.3511671, 0.1810363, -0.0317175}, + {0.0151440, -0.2276666, 1.1387312, -0.1986703, 0.0131135}, + {0.0033839, -0.0781996, 0.4996869, -0.9021562, 0.1900746}, + {-0.0238249, 0.4102479, -0.5420463, -0.0531724, 0.0274542}, + {-0.0005967, 0.0011019, -0.0152188, 0.1711020, 0.0219766}, + {0.0007329, -0.0009610, 0.0290534, 1.0069678, -0.1865375}, + {0.0001401, -0.0004443, 0.0021355, 0.3374239, -0.2478489}, + {-0.0000057, 0.0000196, -0.0000414, 0.0013532, 0.4516593}, + {0.0000048, -0.0000170, 0.0000368, -0.0008799, 0.4405954}, + {-0.0000027, 0.0000094, -0.0000204, 0.0004673, 0.2365605}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{70.895846, 59.464825, 37.952202, 30.130460, + 22.069759, 14.698635, 10.218985, 7.728522, + 2.814291, 2.497050, 1.130890, 0.196115}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, + std::vector>{ + {-0.0100931, -0.0062797, -0.0031093}, + {-0.0174432, -0.0110075, -0.0054710}, + {0.2584297, 0.1312870, 0.0598976}, + {0.3175271, 0.1420873, 0.0598544}, + {0.3567559, 0.2739032, 0.1457256}, + {0.1710861, -0.0109785, -0.0952235}, + {-0.0014847, -0.7647787, -0.2946978}, + {0.0011795, -0.3482456, -0.6331595}, + {0.0004688, 0.0113424, -0.6868323}, + {-0.0007045, -0.0187208, 2.0226641}, + {-0.0000129, -0.0000925, 0.0097665}, + {0.0000009, 0.0000079, 0.0000986}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{47.023018, 36.370436, 21.568305, 15.802277, + 9.789646, 8.085587, 5.751051, 3.321060, + 2.081540, 1.311344, 0.823347, 0.196115}, + std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0010334, -0.0004322}, + {0.0048355, -0.0020821}, + {-0.0053856, 0.0063723}, + {0.1918578, -0.0691395}, + {0.6488541, -0.2239874}, + {0.1633596, -0.1872743}, + {0.0704605, 0.1633227}, + {0.0025276, 0.4692730}, + {0.0000909, 0.4294401}, + {0.0002621, 0.1966616}, + {-0.0000108, 0.0188897}, + {0.0000015, 0.0001237}}, + std::vector{5, 5}, std::vector{5, 3})})}, + {46, + SlaterTypeAtom( + 46, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Pd + * + * Etot=-4937.891539113 Ekin=4937.891549244 + */ + SlaterTypeAtomicShell( + 0, + std::vector{ + 82.981122, 60.747521, + 48.682686, 36.184851, + 22.659076, 22.631895, + 10.854225, 8.701432, 8.695647, 4.273868, 3.566041, + 2.662568, 0.820846, + 0.418647, 0.197622}, + std::vector{1, 3, 1, 4, 2, 3, 3, 3, 2, 3, 2, 2, 2, 2, 1}, + std::vector>{ + {0.0256355, 0.0349496, -0.0153231, 0.0062041, -0.0009856}, + {-0.0312533, -0.0397232, 0.0179098, -0.0073693, 0.0012189}, + {-0.9650744, -0.3695798, 0.1599679, -0.0657128, 0.0105606}, + {0.0388574, 0.0943704, -0.0336988, 0.0110971, -0.0012174}, + {-0.1114253, 0.4161477, -0.1478567, 0.0684864, -0.0132458}, + {0.0453052, 0.4544307, -0.3499105, 0.1770565, -0.0321820}, + {0.0185098, -0.2255012, 1.1587544, -0.2191196, -0.0010872}, + {0.0017076, -0.0649154, 0.4882484, -0.9055084, 0.2032059}, + {-0.0274118, 0.4013997, -0.5868246, 0.0241755, 0.0317535}, + {-0.0030933, 0.0073839, -0.0734838, 0.2831394, 0.0363421}, + {0.0044358, -0.0105759, 0.1191386, 0.8326612, -0.2283255}, + {-0.0002481, 0.0005491, -0.0088652, 0.3604849, -0.2143572}, + {-0.0000004, 0.0000011, 0.0002009, -0.0000912, 0.4440534}, + {0.0000011, -0.0000026, -0.0001583, 0.0003483, 0.4434227}, + {-0.0000007, 0.0000017, 0.0000853, -0.0002145, 0.2392182}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{72.763428, 61.391085, 40.145578, 31.547867, + 22.930719, 15.129838, 10.566692, 8.033038, + 2.981817, 2.638560, 1.257041, 0.197622}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, + std::vector>{ + {-0.0124528, 0.0073801, -0.0036557}, + {-0.0204308, 0.0123087, -0.0061225}, + {0.2473892, -0.1233963, 0.0568696}, + {0.3070254, -0.1344744, 0.0571029}, + {0.3701758, -0.2646510, 0.1409789}, + {0.1849301, -0.0264869, -0.0775629}, + {-0.0026556, 0.7648512, -0.2963976}, + {0.0016899, 0.3562503, -0.6571356}, + {0.0006865, -0.0135288, -0.6477896}, + {-0.0010108, 0.0221899, 1.9985808}, + {-0.0000196, 0.0001089, 0.0127375}, + {0.0000011, -0.0000075, 0.0001049}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{48.846187, 37.689441, 21.043128, 16.505499, + 10.228470, 8.492879, 5.949300, 3.510037, + 2.202995, 1.383750, 0.834115, 0.197622}, + std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0009253, -0.0003752}, + {0.0044159, -0.0018337}, + {-0.0093387, 0.0091133}, + {0.1851618, -0.0712230}, + {0.6490813, -0.2284375}, + {0.1735437, -0.1878176}, + {0.0697387, 0.1557415}, + {0.0024666, 0.4735653}, + {0.0003901, 0.4293688}, + {0.0003290, 0.1971706}, + {0.0000017, 0.0159927}, + {0.0000012, 0.0000088}}, + std::vector{5, 5}, std::vector{5, 4})})}, + {47, + SlaterTypeAtom( + 47, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ag + * + * Etot=-5197.700044872 Ekin=5197.700026196 + */ + SlaterTypeAtomicShell( + 0, + std::vector{ + 85.305163, 62.457007, + 49.871615, 37.263502, + 23.304987, 23.300356, + 11.212479, 9.082031, 9.080096, 4.377027, 3.715784, + 2.779019, 0.834783, + 0.423437, 0.198185}, + std::vector{1, 3, 1, 4, 2, 3, 3, 3, 2, 3, 2, 2, 2, 2, 1}, + std::vector>{ + {0.0261989, 0.0341466, -0.0150339, 0.0061338, -0.0009487}, + {-0.0316693, -0.0387649, 0.0175584, -0.0073302, 0.0011755}, + {-0.9632641, -0.3675893, 0.1598928, -0.0662984, 0.0103698}, + {0.0405890, 0.0937391, -0.0338235, 0.0107782, -0.0011878}, + {-0.1172765, 0.3954179, -0.1334891, 0.0647595, -0.0122262}, + {0.0481683, 0.4666085, -0.3497599, 0.1811337, -0.0317595}, + {0.0194031, -0.2327256, 1.1679093, -0.1737942, -0.0084512}, + {0.0013776, -0.0585706, 0.5149004, -0.9750295, 0.2089403}, + {-0.0283156, 0.4100650, -0.6401066, 0.0303302, 0.0268111}, + {-0.0025520, 0.0081263, -0.0758651, 0.2554751, 0.0304144}, + {0.0036396, -0.0117235, 0.1234893, 0.8568292, -0.2088598}, + {-0.0000997, 0.0003247, -0.0062150, 0.3758082, -0.2142774}, + {-0.0000040, 0.0000101, 0.0000887, 0.0005078, 0.4388684}, + {0.0000039, -0.0000101, -0.0000639, -0.0001938, 0.4449586}, + {-0.0000022, 0.0000057, 0.0000335, 0.0000867, 0.2404329}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{74.591010, 63.110483, 41.631608, 32.619766, + 23.644933, 15.561041, 10.856753, 8.298135, + 3.285426, 2.874497, 1.568455, 0.198185}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, + std::vector>{ + {-0.0132066, 0.0077084, -0.0038137}, + {-0.0211610, 0.0125691, -0.0062385}, + {0.2417236, -0.1197779, 0.0555796}, + {0.3009280, -0.1308100, 0.0562085}, + {0.3745840, -0.2602839, 0.1388556}, + {0.1937223, -0.0460055, -0.0692409}, + {-0.0035221, 0.7784882, -0.3086829}, + {0.0022412, 0.3450066, -0.6779652}, + {0.0010867, -0.0182846, -0.4945313}, + {-0.0015705, 0.0295942, 1.8641590}, + {-0.0000259, 0.0000310, 0.0315468}, + {0.0000008, -0.0000034, 0.0001466}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{49.287101, 38.264876, 21.633892, 17.358427, + 10.665363, 8.921103, 6.286586, 3.679086, + 2.279635, 1.433397, 0.878640, 0.198185}, + std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0010660, -0.0004589}, + {0.0049044, -0.0021654}, + {-0.0189552, 0.0140526}, + {0.1824962, -0.0739593}, + {0.6487021, -0.2340320}, + {0.1739498, -0.1946674}, + {0.0797947, 0.1536644}, + {0.0018546, 0.4946313}, + {-0.0001029, 0.4322613}, + {0.0000504, 0.1799179}, + {-0.0000127, 0.0135599}, + {0.0000007, 0.0000354}}, + std::vector{5, 5}, std::vector{5, 5})})}, + {48, SlaterTypeAtom(48, std::vector{})}, + {49, + SlaterTypeAtom( + 49, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for In + * + * Etot=-5740.175135526 Ekin=5740.175132802 + */ + SlaterTypeAtomicShell( + 0, + std::vector{93.002524, 66.567623, 51.788992, 33.585927, + 24.979585, 24.848421, 15.425961, + 11.634093, 9.743264, 4.673739, 3.845632, + 2.839156, + 1.128559, + 0.694271, + 0.206907}, + std::vector{1, 3, 1, 3, 3, 2, 2, 3, 3, 3, 2, 2, 2, 2, 1}, + std::vector>{ + {-0.0136331, -0.0137526, -0.0070897, 0.0033862, + -0.0009792}, + {0.0201676, 0.0186650, 0.0099868, -0.0048606, 0.0014548}, + {0.9432129, 0.3270770, 0.1457824, -0.0632856, 0.0165804}, + {-0.1274000, -0.2783703, -0.1021796, 0.0335642, + -0.0058906}, + {-0.0768179, -0.5293806, -0.3449057, 0.1803808, + -0.0522405}, + {0.2443424, -0.0425397, 0.0281979, 0.0075567, -0.0085042}, + {0.0091827, -0.2375412, -0.3404917, 0.0695759, 0.0041360}, + {-0.0027588, 0.0431033, 0.9149678, -0.1568576, 0.0020087}, + {0.0018663, -0.0351150, 0.2893303, -0.9937052, 0.3736605}, + {0.0010504, -0.0268889, -0.1928670, 0.3577930, 0.0539584}, + {-0.0015629, 0.0391641, 0.2975982, 0.9446220, -0.3724439}, + {0.0001430, -0.0031227, -0.0276010, 0.1809834, -0.4171006}, + {-0.0000063, 0.0000755, 0.0011649, -0.0022642, 0.8159567}, + {0.0000029, -0.0000278, -0.0005256, 0.0012266, 0.3900812}, + {-0.0000006, 0.0000043, 0.0000970, -0.0002209, 0.0065491}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{60.694232, 53.463933, 35.070087, 24.998843, + 20.280370, 11.448377, 9.049896, 4.240247, + 3.537174, 2.545946, 1.284620, 0.622346, + 0.345918, 0.206907}, + std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2, 2}, + std::vector>{ + {0.0152730, 0.0281523, -0.0193177, 0.0034570}, + {0.0184303, 0.0329492, -0.0224288, 0.0040055}, + {0.1062307, 0.1554702, -0.1052887, 0.0188183}, + {-0.9457889, -0.6259674, 0.3178870, -0.0533416}, + {-0.2172463, -0.1034032, -0.0060455, 0.0041435}, + {-0.0023621, 0.7790752, -0.3014483, 0.0465130}, + {-0.0013043, 0.3166823, -0.6886549, 0.1377247}, + {-0.0026943, -0.0937828, 0.0725038, 0.0425998}, + {0.0037452, 0.1438543, 1.1050416, -0.2226286}, + {-0.0000888, -0.0089575, 0.2402464, -0.1571558}, + {-0.0000184, 0.0003006, 0.0017357, 0.1844677}, + {0.0000175, -0.0001943, -0.0000395, 0.5613938}, + {-0.0000093, 0.0000845, 0.0000661, 0.3513951}, + {0.0000031, -0.0000263, -0.0000098, 0.0282851}}, + std::vector{3, 3, 3, 2}, std::vector{3, 3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{53.933298, 41.326188, 20.719616, 19.105212, + 11.620626, 8.696235, 6.701076, 4.157477, + 2.726803, 1.795842, 0.878993, 0.206907}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0007767, -0.0003690}, + {0.0039130, -0.0019110}, + {-0.0926586, 0.0680920}, + {0.2426822, -0.1347461}, + {0.5017912, -0.1106508}, + {0.3388667, -0.3419774}, + {0.0614034, 0.1446935}, + {0.0022610, 0.4883661}, + {-0.0002587, 0.4795704}, + {0.0000707, 0.1361193}, + {-0.0000133, 0.0027374}, + {0.0000009, 0.0000421}}, + std::vector{5, 5}, std::vector{5, 5})})}, + {50, + SlaterTypeAtom( + 50, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Sn + * + * Etot=-6022.972651014 Ekin=6022.972630571 + */ + SlaterTypeAtomicShell( + 0, + std::vector{94.900535, 68.137341, 52.948296, 34.761265, + 26.007709, 25.949436, 16.903961, 11.858400, + 10.176580, 4.868171, 4.006024, 3.039834, + 1.301440, 0.827032, 0.348192}, + std::vector{1, 3, 1, 3, 3, 2, 2, 3, 3, 3, 2, 2, 2, 2, 1}, + std::vector>{ + {-0.0138183, -0.0132508, -0.0068447, 0.0033716, + -0.0010673}, + {0.0198562, 0.0175628, 0.0094001, -0.0047286, 0.0015475}, + {0.9410948, 0.3254143, 0.1455764, -0.0641719, 0.0182540}, + {-0.1279953, -0.2638608, -0.0986014, 0.0317580, + -0.0057559}, + {-0.0749505, -0.5191222, -0.3136082, 0.1690211, + -0.0541201}, + {0.2451754, 0.0125773, 0.0779480, -0.0128240, -0.0043821}, + {0.0097245, -0.3041022, -0.4121925, 0.1143258, -0.0086787}, + {-0.0023458, 0.0293897, 0.8990223, -0.0910092, -0.0217629}, + {0.0017831, -0.0262384, 0.2807362, -1.0320301, 0.4226436}, + {0.0009141, -0.0176844, -0.2110214, 0.5271259, 0.0160398}, + {-0.0013809, 0.0263304, 0.3343813, 0.7176434, -0.2702319}, + {0.0001422, -0.0024133, -0.0364427, 0.2118723, -0.5787906}, + {-0.0000059, 0.0000485, 0.0015625, -0.0032956, 0.7888065}, + {0.0000029, -0.0000167, -0.0007899, 0.0021796, 0.4667013}, + {-0.0000008, 0.0000031, 0.0002104, -0.0005747, 0.0108722}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{61.557331, 54.446852, 35.958273, 25.603693, + 20.785282, 11.749263, 9.457270, 4.402498, + 3.621333, 2.448783, 1.797727, 0.963211, + 0.565190, 0.348192}, + std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2, 2}, + std::vector>{ + {0.0158245, 0.0274683, -0.0191676, 0.0044471}, + {0.0183766, 0.0309618, -0.0214240, 0.0049585}, + {0.1048576, 0.1465037, -0.1009453, 0.0233928}, + {-0.9423005, -0.6138386, 0.3153120, -0.0680307}, + {-0.2202437, -0.1130942, -0.0001419, 0.0045469}, + {-0.0016597, 0.7732700, -0.2781282, 0.0530937}, + {-0.0022566, 0.3093412, -0.7070862, 0.1847434}, + {-0.0043002, -0.1387519, 0.1650614, 0.0459218}, + {0.0058319, 0.2084323, 1.1062552, -0.2893138}, + {-0.0001775, -0.0168521, 0.1389558, -0.2777657}, + {-0.0000665, 0.0022398, -0.0039361, 0.0281210}, + {0.0000615, -0.0008740, 0.0027254, 0.6083342}, + {-0.0000261, 0.0002544, -0.0007383, 0.4959805}, + {0.0000073, -0.0000603, 0.0001407, 0.0416434}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{55.822411, 42.711782, 22.202820, 18.939736, + 11.836843, 9.058130, 7.334322, 4.348937, + 2.914349, 1.946943, 1.009402, 0.348192}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0006748, -0.0003516}, + {0.0034267, -0.0018448}, + {-0.0229624, 0.0255010}, + {0.1790588, -0.0983034}, + {0.5136533, -0.1023303}, + {0.2881761, -0.3928070}, + {0.0922255, 0.1654587}, + {0.0034229, 0.5107462}, + {-0.0006622, 0.4847946}, + {0.0001708, 0.1134103}, + {-0.0000326, 0.0030447}, + {0.0000041, 0.0000335}}, + std::vector{5, 5}, std::vector{5, 5})})}, + {51, + SlaterTypeAtom( + 51, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Sb + * + * Etot=-6313.481511833 Ekin=6313.481503701 + */ + SlaterTypeAtomicShell( + 0, + std::vector{96.798546, 69.652001, 54.100312, 35.654960, + 26.659081, 26.648000, 17.135996, 12.212107, + 10.809756, 5.084521, 4.177670, 3.294303, + 1.426771, 0.923016, 0.380412}, + std::vector{1, 3, 1, 3, 3, 2, 2, 3, 3, 3, 2, 2, 2, 2, 1}, + std::vector>{ + {-0.0141928, -0.0131150, -0.0067904, 0.0034078, + -0.0011473}, + {0.0199444, 0.0171203, 0.0091802, -0.0047097, 0.0016323}, + {0.9397293, 0.3247224, 0.1458471, -0.0651759, 0.0198790}, + {-0.1306681, -0.2613933, -0.0987088, 0.0320631, + -0.0065341}, + {-0.0764538, -0.5284025, -0.3150808, 0.1721080, + -0.0588917}, + {0.2502062, 0.0203516, 0.0839064, -0.0157034, -0.0034135}, + {0.0106821, -0.3073575, -0.4307024, 0.1309100, -0.0141908}, + {-0.0037390, 0.0451257, 0.8336697, 0.1256863, -0.1177532}, + {0.0030187, -0.0392193, 0.3368850, -1.1840399, 0.5239394}, + {0.0012667, -0.0195442, -0.2495807, 0.7808821, -0.0559575}, + {-0.0019415, 0.0298046, 0.4083330, 0.3228149, -0.0485069}, + {0.0002286, -0.0033016, -0.0543641, 0.2950699, -0.8008331}, + {-0.0000047, 0.0000268, 0.0016560, -0.0034688, 0.8565773}, + {0.0000018, -0.0000027, -0.0007845, 0.0024001, 0.4478187}, + {-0.0000004, -0.0000013, 0.0001823, -0.0005461, + 0.0095344}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{63.108478, 55.799187, 36.824657, 26.158874, + 21.264468, 12.079975, 10.066493, 4.665185, + 3.822874, 2.819023, 1.833682, 1.026448, + 0.607960, 0.380412}, + std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2, 2}, + std::vector>{ + {0.0152445, 0.0261096, -0.0188258, 0.0050029}, + {0.0177389, 0.0295452, -0.0211213, 0.0056006}, + {0.1013657, 0.1398144, -0.0994919, 0.0264012}, + {-0.9372823, -0.6061088, 0.3189534, -0.0783335}, + {-0.2210263, -0.1206951, 0.0059632, 0.0042643}, + {-0.0005558, 0.7299127, -0.1863522, 0.0335532}, + {-0.0034130, 0.3275341, -0.7442138, 0.2248847}, + {-0.0052029, -0.1989825, 0.4156953, 0.0048074}, + {0.0072537, 0.3077075, 0.7229491, -0.1874018}, + {-0.0004024, -0.0324281, 0.2244747, -0.3902175}, + {-0.0000713, 0.0022473, -0.0010878, 0.1076938}, + {0.0000724, -0.0011699, 0.0025321, 0.6266632}, + {-0.0000300, 0.0003343, -0.0003806, 0.4263521}, + {0.0000083, -0.0000806, 0.0001414, 0.0338499}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 1}), + SlaterTypeAtomicShell( + 2, + std::vector{57.719626, 44.051548, 23.600649, 19.719256, + 12.226480, 9.309346, 7.533815, 4.424274, + 3.010951, 1.978292, 1.023030, 0.380412}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0006751, -0.0003863}, + {0.0035203, -0.0020750}, + {-0.0240347, 0.0241934}, + {0.1709648, -0.0946237}, + {0.5229215, -0.1144670}, + {0.2932485, -0.4164377}, + {0.0860199, 0.1919972}, + {0.0027357, 0.5592006}, + {-0.0005220, 0.4649712}, + {0.0000965, 0.0739717}, + {-0.0000228, 0.0014905}, + {0.0000030, 0.0001087}}, + std::vector{5, 5}, std::vector{5, 5})})}, + {52, + SlaterTypeAtom( + 52, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Te + * + * Etot=-6611.827941644 Ekin=6611.827930431 + */ + SlaterTypeAtomicShell( + 0, + std::vector{98.696557, 71.109902, 55.203765, 36.413466, + 27.185358, 27.176295, 17.146329, 12.624989, + 11.500387, 5.338931, 4.354008, 3.598887, + 1.543469, 1.014789, 0.439220}, + std::vector{1, 3, 1, 3, 3, 2, 2, 3, 3, 3, 2, 2, 2, 2, 1}, + std::vector>{ + {-0.0143932, -0.0130455, -0.0067416, 0.0033951, + -0.0012193}, + {0.0199657, 0.0168675, 0.0090121, -0.0046249, 0.0017158}, + {0.9392786, 0.3246354, 0.1463100, -0.0661231, 0.0212964}, + {-0.1323231, -0.2635481, -0.1010178, 0.0342491, + -0.0072532}, + {-0.0782091, -0.5381882, -0.3224378, 0.1775261, + -0.0647529}, + {0.2537162, 0.0167374, 0.0817764, -0.0157055, -0.0046540}, + {0.0113479, -0.2978286, -0.4403559, 0.1459397, -0.0151956}, + {-0.0058402, 0.0749923, 0.7030322, 0.4593905, -0.2893801}, + {0.0047792, -0.0640411, 0.4583352, -1.4349070, 0.6897869}, + {0.0014140, -0.0224189, -0.3030897, 1.0804712, -0.1251484}, + {-0.0023001, 0.0361803, 0.5285607, -0.2525433, 0.3129503}, + {0.0003876, -0.0057986, -0.0986951, 0.4958316, -1.1398850}, + {-0.0000054, 0.0000280, 0.0020354, -0.0043522, 0.8986827}, + {0.0000022, -0.0000018, -0.0009962, 0.0032828, 0.4421499}, + {-0.0000005, -0.0000020, 0.0002393, -0.0007839, + 0.0094548}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{64.685899, 57.184474, 37.739300, 26.741405, + 21.741953, 12.398140, 10.781732, 4.928817, + 3.986007, 3.099862, 2.193439, 1.200562, + 0.704625, 0.439220}, + std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2, 2}, + std::vector>{ + {0.0151440, 0.0250414, -0.0185982, 0.0055130}, + {0.0176003, 0.0283638, -0.0208815, 0.0061761}, + {0.0998026, 0.1341043, -0.0983022, 0.0290949}, + {-0.9343140, -0.5997170, 0.3235037, -0.0879742}, + {-0.2228118, -0.1289629, 0.0130857, 0.0035556}, + {0.0022257, 0.6631113, -0.0273966, -0.0162770}, + {-0.0063711, 0.3622625, -0.8355113, 0.2836807}, + {-0.0073765, -0.2807217, 0.6827556, -0.0520832}, + {0.0106251, 0.4584277, 0.2943408, -0.0174648}, + {-0.0010261, -0.0746964, 0.3298143, -0.5822654}, + {-0.0001030, 0.0043449, -0.0022837, 0.0694874}, + {0.0000940, -0.0015193, 0.0038092, 0.6741054}, + {-0.0000374, 0.0003748, -0.0000868, 0.4590286}, + {0.0000102, -0.0000883, 0.0001732, 0.0362080}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 2}), + SlaterTypeAtomicShell( + 2, + std::vector{58.017463, 44.619250, 23.468745, 20.663265, + 12.602923, 9.590733, 7.865781, 4.505846, + 3.085856, 1.975996, 1.029740, 0.439220}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0007250, -0.0004218}, + {0.0035918, -0.0021485}, + {-0.0485453, 0.0429167}, + {0.1881888, -0.1128511}, + {0.5306449, -0.1185071}, + {0.2876293, -0.4534113}, + {0.0895323, 0.2208888}, + {0.0030475, 0.6263285}, + {-0.0008033, 0.4220345}, + {0.0001623, 0.0456469}, + {-0.0000402, 0.0008071}, + {0.0000073, 0.0001145}}, + std::vector{5, 5}, std::vector{5, 5})})}, + {53, + SlaterTypeAtom( + 53, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for I + * + * Etot=-6918.075874765 Ekin=6918.075851667 + */ + SlaterTypeAtomicShell( + 0, + std::vector{99.544887, 72.197354, 56.329742, 37.245551, + 27.923028, 27.919883, 17.738763, 12.821800, + 12.583482, 5.587956, 4.521078, 3.895939, + 1.664154, 1.112226, 0.508250}, + std::vector{1, 3, 1, 3, 3, 2, 2, 3, 4, 3, 2, 2, 2, 2, 1}, + std::vector>{ + {-0.0155173, -0.0137756, -0.0071152, 0.0036292, + -0.0013745}, + {0.0204136, 0.0169859, 0.0090567, -0.0047029, 0.0018428}, + {0.9399270, 0.3257493, 0.1474089, -0.0674541, 0.0227067}, + {-0.1302187, -0.2566192, -0.0988619, 0.0334948, + -0.0068857}, + {-0.0754311, -0.5308314, -0.3127303, 0.1756113, + -0.0680776}, + {0.2498953, 0.0284192, 0.0939526, -0.0209970, -0.0045298}, + {0.0106324, -0.3235624, -0.4704189, 0.1733543, -0.0220064}, + {-0.0023242, 0.0330144, 1.0417484, -0.5273469, 0.1975418}, + {0.0013565, -0.0221871, 0.0968833, -0.3864838, 0.1998568}, + {0.0010172, -0.0221393, -0.3641140, 1.3693752, -0.2099566}, + {-0.0018215, 0.0387951, 0.6962698, -0.9461459, 0.8604314}, + {0.0004409, -0.0087909, -0.1795455, 0.8238781, -1.6350660}, + {-0.0000053, 0.0000158, 0.0024659, -0.0050630, 0.9152105}, + {0.0000025, 0.0000052, -0.0012446, 0.0041826, 0.4586327}, + {-0.0000006, -0.0000043, 0.0003127, -0.0010541, + 0.0106418}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{66.299859, 58.616682, 38.696883, 27.346853, + 22.234664, 12.733619, 11.610025, 5.190359, + 4.147298, 3.429415, 2.407831, 1.325387, + 0.792179, 0.508250}, + std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2, 2}, + std::vector>{ + {0.0152038, 0.0240919, -0.0185268, 0.0059575}, + {0.0176077, 0.0272491, -0.0207655, 0.0066626}, + {0.0987903, 0.1287775, -0.0977567, 0.0313864}, + {-0.9311461, -0.5933682, 0.3294933, -0.0965045}, + {-0.2257140, -0.1375959, 0.0204090, 0.0025838}, + {0.0079736, 0.5140604, 0.3046644, -0.1395201}, + {-0.0120916, 0.4803682, -1.0946434, 0.4044950}, + {-0.0090579, -0.3568584, 0.9550797, -0.1209106}, + {0.0139820, 0.6411659, -0.2633789, 0.2882797}, + {-0.0022583, -0.1545951, 0.5543373, -0.8634674}, + {-0.0001386, 0.0057791, -0.0024413, 0.0656231}, + {0.0001258, -0.0018849, 0.0036966, 0.7009569}, + {-0.0000501, 0.0004812, -0.0007063, 0.4626981}, + {0.0000139, -0.0001093, 0.0001654, 0.0345341}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{58.715602, 45.423957, 25.126481, 21.192448, + 13.004131, 10.015551, 8.247493, 4.658977, + 3.214866, 1.994610, 0.998746, 0.508250}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0007950, -0.0005190}, + {0.0037971, -0.0025554}, + {-0.0329864, 0.0317327}, + {0.1667721, -0.1009594}, + {0.5247984, -0.1126362}, + {0.2793710, -0.4702185}, + {0.1079769, 0.2106314}, + {0.0029290, 0.6741838}, + {-0.0007920, 0.3930051}, + {0.0001308, 0.0339939}, + {-0.0000396, 0.0001353}, + {0.0000103, 0.0001844}}, + std::vector{5, 5}, std::vector{5, 5})})}}; diff --git a/include/integratorxx/atomic_densities/k99l_cation.cpp b/include/integratorxx/atomic_densities/k99l_cation.cpp new file mode 100644 index 0000000..d22cef8 --- /dev/null +++ b/include/integratorxx/atomic_densities/k99l_cation.cpp @@ -0,0 +1,3083 @@ +#include "SlaterAtomicShell.hpp" +#include +static const std::map k99l_cation{ + {1, SlaterTypeAtom(1, std::vector{})}, + {2, SlaterTypeAtom(2, std::vector{})}, + {3, + SlaterTypeAtom( + 3, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Li + * + * Etot=-7.236415201 Ekin=7.236415202 + */ + SlaterTypeAtomicShell( + 0, + std::vector{11.218455, 5.354960, 3.261521, 2.814254, + 2.363203}, + std::vector{1, 1, 1, 2, 1}, + std::vector>{{-0.0008729}, + {0.0587322}, + {0.2907982}, + {0.0619097}, + {0.6128385}}, + std::vector{1}, std::vector{1})})}, + {4, + SlaterTypeAtom( + 4, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Be + * + * Etot=-14.277394812 Ekin=14.277394812 + */ + SlaterTypeAtomicShell( + 0, + std::vector{12.893979, 7.512987, 5.403531, 4.422860, + 3.117200, 1.552788, 1.181205, 1.154250}, + std::vector{1, 2, 1, 2, 1, 2, 2, 1}, + std::vector>{{-0.0022254, 0.0005419}, + {-0.0118931, 0.0019158}, + {0.3875011, -0.0349763}, + {0.1991663, 0.0066219}, + {0.4717797, -0.1099453}, + {0.0094101, 0.2390992}, + {0.0045259, 1.1745744}, + {-0.0194427, -0.4630159}}, + std::vector{1, 1}, std::vector{1, 0})})}, + {5, + SlaterTypeAtom( + 5, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for B + * + * Etot=-24.237575182 Ekin=24.237575154 + */ + SlaterTypeAtomicShell( + 0, + std::vector{19.552542, 7.836769, 6.239598, 4.180846, + 2.454754, 1.925902, 1.356578, 1.321986}, + std::vector{1, 1, 2, 1, 1, 2, 1, 2}, + std::vector>{{-0.0005259, 0.0001235}, + {0.2163033, 0.0068743}, + {0.1451222, 0.0322259}, + {0.6724596, -0.1893342}, + {-0.0030166, -0.9720114}, + {0.0040794, -0.4406588}, + {-0.0061783, 1.8229831}, + {0.0009129, 0.3672927}}, + std::vector{1, 1}, std::vector{1, 1})})}, + {6, + SlaterTypeAtom( + 6, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for C + * + * Etot=-37.29222377 Ekin=37.292223758 + */ + SlaterTypeAtomicShell( + 0, + std::vector{22.454541, 9.614463, 7.721450, 5.166228, + 3.178746, 2.397569, 1.425365, 1.345184}, + std::vector{1, 1, 2, 1, 1, 2, 1, 2}, + std::vector>{{-0.0005984, 0.0001428}, + {0.1852569, 0.0086694}, + {0.1243627, 0.0286310}, + {0.7131840, -0.1798031}, + {0.0023454, -0.7995511}, + {0.0009096, -0.3147955}, + {-0.0001368, 1.8811429}, + {0.0000628, -0.0340893}}, + std::vector{1, 1}, std::vector{1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{14.444276, 6.956407, 4.615855, 3.483233, + 2.220195, 1.498940, 1.345184}, + std::vector{3, 2, 2, 2, 2, 2, 3}, + std::vector>{{0.0000857}, + {0.0092705}, + {-0.0120655}, + {0.0790120}, + {0.2559441}, + {0.6807658}, + {0.0323882}}, + std::vector{1}, std::vector{0})})}, + {7, + SlaterTypeAtom( + 7, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for N + * + * Etot=-53.888005011 Ekin=53.88800501 + */ + SlaterTypeAtomicShell( + 0, + std::vector{24.925633, 11.494691, 9.276068, 6.161493, + 3.876285, 2.839197, 1.638966, 1.490012}, + std::vector{1, 1, 2, 1, 1, 2, 1, 2}, + std::vector>{{0.0007202, 0.0001677}, + {-0.1576811, 0.0095678}, + {-0.1069596, 0.0254290}, + {-0.7483314, -0.1746595}, + {-0.0093307, -0.7005232}, + {-0.0006600, -0.2212778}, + {-0.0005458, 1.6794828}, + {0.0000317, -0.0122038}}, + std::vector{1, 1}, std::vector{1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{16.238644, 8.531627, 4.960330, 3.669059, + 2.412855, 1.677083, 1.490012}, + std::vector{3, 2, 2, 2, 2, 2, 3}, + std::vector>{{0.0000982}, + {0.0062827}, + {0.0044830}, + {0.1217127}, + {0.3138426}, + {0.5833163}, + {0.0223526}}, + std::vector{2}, std::vector{0})})}, + {8, + SlaterTypeAtom( + 8, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for O + * + * Etot=-74.372605677 Ekin=74.372605671 + */ + SlaterTypeAtomicShell( + 0, + std::vector{28.007046, 13.302796, 10.792436, 7.133949, + 4.615700, 3.338585, 1.841282, 1.629055}, + std::vector{1, 1, 2, 1, 1, 2, 1, 2}, + std::vector>{{0.0007370, 0.0001693}, + {-0.1450721, 0.0095572}, + {-0.0998973, 0.0226110}, + {-0.7613866, -0.1669339}, + {-0.0144516, -0.6315700}, + {-0.0009627, -0.1518039}, + {-0.0006986, 1.5407668}, + {0.0000368, -0.0064379}}, + std::vector{1, 1}, std::vector{1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{18.267737, 9.989752, 5.270533, 3.934220, + 2.650524, 1.853557, 1.629055}, + std::vector{3, 2, 2, 2, 2, 2, 3}, + std::vector>{{0.0001036}, + {0.0051311}, + {0.0262024}, + {0.1472171}, + {0.3428229}, + {0.5188278}, + {0.0171613}}, + std::vector{3}, std::vector{0})})}, + {9, + SlaterTypeAtom( + 9, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for F + * + * Etot=-98.831720195 Ekin=98.831720181 + */ + SlaterTypeAtomicShell( + 0, + std::vector{31.450094, 15.057760, 12.278272, 8.102550, + 5.356575, 3.896304, 2.053128, 1.699484}, + std::vector{1, 1, 2, 1, 1, 2, 1, 2}, + std::vector>{{0.0006932, 0.0001575}, + {-0.1374212, 0.0099251}, + {-0.0955170, 0.0209848}, + {-0.7683816, -0.1610834}, + {-0.0182997, -0.5929072}, + {-0.0011950, -0.0993401}, + {-0.0008885, 1.4467923}, + {0.0000325, -0.0009581}}, + std::vector{1, 1}, std::vector{1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{20.487784, 11.578430, 5.669336, 4.138776, + 2.810319, 1.955380, 1.699484}, + std::vector{3, 2, 2, 2, 2, 2, 3}, + std::vector>{{0.0001017}, + {0.0040208}, + {0.0541934}, + {0.1861459}, + {0.3445465}, + {0.4634053}, + {0.0154226}}, + std::vector{3}, std::vector{1})})}, + {10, + SlaterTypeAtom( + 10, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ne + * + * Etot=-127.817814121 Ekin=127.817814176 + */ + SlaterTypeAtomicShell( + 0, + std::vector{34.921304, 16.836113, + 13.786492, 9.073331, 5.971493, 4.346384, + 2.266111, + 1.792539}, + std::vector{1, 1, 2, 1, 1, 2, 1, 2}, + std::vector>{{0.0006517, 0.0001338}, + {-0.1300724, 0.0145852}, + {-0.0911229, 0.0240362}, + {-0.7765145, -0.1814771}, + {-0.0210099, -0.5609139}, + {-0.0012269, -0.0606112}, + {-0.0010239, 1.3920991}, + {0.0000318, 0.0016472}}, + std::vector{1, 1}, std::vector{1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{22.917554, 13.143059, 6.237158, 4.379686, + 2.949963, 2.064486, 1.792539}, + std::vector{3, 2, 2, 2, 2, 2, 3}, + std::vector>{{0.0000994}, + {0.0033089}, + {0.0737967}, + {0.2239485}, + {0.3524439}, + {0.4087274}, + {0.0118909}}, + std::vector{3}, std::vector{2})})}, + {11, + SlaterTypeAtom( + 11, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Na + * + * Etot=-161.676962609 Ekin=161.676962476 + */ + SlaterTypeAtomicShell( + 0, + std::vector{38.286368, 18.558412, 15.257782, + 10.016950, 6.613006, 4.947267, 2.474614, + 1.895886}, + std::vector{1, 1, 2, 1, 1, 2, 1, 2}, + std::vector>{ + {-0.0006231, 0.0001173}, + {0.1289430, 0.0176200}, + {0.0914534, 0.0257231}, + {0.7763334, -0.1956336}, + {0.0215878, -0.5325836}, + {0.0015130, -0.0307722}, + {0.0011207, 1.3468561}, + {-0.0000302, 0.0026824}}, + std::vector{1, 1}, std::vector{1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{25.035874, 14.553626, 6.758888, 4.571932, + 3.037726, + 2.162522, + 1.895886}, + std::vector{3, 2, 2, 2, 2, 2, 3}, + std::vector>{{0.0000918}, + {0.0029693}, + {0.0948327}, + {0.2647974}, + {0.3614230}, + {0.3465004}, + {0.0078852}}, + std::vector{3}, std::vector{3})})}, + {12, + SlaterTypeAtom( + 12, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Mg + * + * Etot=-199.371809657 Ekin=199.371809657 + */ + SlaterTypeAtomicShell( + 0, + std::vector{30.489574, 16.928524, 14.613007, + 10.060309, 5.113615, 3.040431, 2.740295, + 1.461943, + 1.120710, + 1.040615}, + std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, + std::vector>{ + {0.0006381, 0.0002759, -0.0000503}, + {-0.3590905, 0.0587311, -0.0150626}, + {-0.1990386, 0.0551448, -0.0140141}, + {-0.4741561, -0.4445466, 0.1003790}, + {-0.0023402, 0.3903349, -0.1201024}, + {0.0004358, -0.5219190, 0.0686226}, + {-0.0006306, 1.2277256, -0.3378383}, + {0.0001132, 0.0138485, 0.4161351}, + {0.0000004, 0.0023073, 0.5688742}, + {-0.0002397, -0.0420458, 0.1486247}}, + std::vector{1, 1, 1}, std::vector{1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{27.569118, 15.967731, 7.248739, 4.754054, + 3.082852, + 2.257316, + 1.040615}, + std::vector{3, 2, 2, 2, 2, 2, 3}, + std::vector>{{0.0000884}, + {0.0028602}, + {0.1231105}, + {0.3114869}, + {0.5050633}, + {0.1240642}, + {0.0002805}}, + std::vector{3}, std::vector{3})})}, + {13, + SlaterTypeAtom( + 13, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Al + * + * Etot=-241.674670411 Ekin=241.674670713 + */ + SlaterTypeAtomicShell( + 0, + std::vector{32.296386, 18.512920, 15.998712, + 10.978117, 5.628319, 3.751762, 3.500398, + 1.701856, + 1.258305, + 1.142189}, + std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, + std::vector>{ + {0.0006361, 0.0002728, -0.0000820}, + {-0.3440437, 0.0623928, -0.0144223}, + {-0.1939113, 0.0565499, -0.0131978}, + {-0.4935399, -0.4610859, 0.1017995}, + {-0.0014659, 0.3297871, -0.1589242}, + {0.0011555, -0.2665428, -0.0810561}, + {-0.0016352, 1.0191844, -0.2726152}, + {0.0002794, -0.0014236, 0.4002417}, + {0.0000213, -0.0001947, 0.4901999}, + {-0.0006048, 0.0034832, 0.3115090}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{30.684557, 17.454878, 7.832108, 5.026460, + 3.397058, + 2.323988, + 1.142189}, + std::vector{3, 2, 2, 2, 2, 2, 3}, + std::vector>{{0.0000824}, + {0.0026588}, + {0.1407670}, + {0.3392928}, + {0.5259332}, + {0.0502777}, + {0.0002970}}, + std::vector{3}, std::vector{3})})}, + {14, + SlaterTypeAtom( + 14, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Si + * + * Etot=-288.573130997 Ekin=288.573130976 + */ + SlaterTypeAtomicShell( + 0, + std::vector{34.793099, 19.983744, 17.313530, + 11.902721, 6.092679, 4.310043, 4.008864, + 2.050620, + 1.491987, + 1.082471}, + std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, + std::vector>{ + {0.0005962, 0.0002624, -0.0000838}, + {-0.3353354, 0.0664880, -0.0181474}, + {-0.1880051, 0.0578910, -0.0158254}, + {-0.5071434, -0.4740273, 0.1180100}, + {-0.0013365, 0.2908872, -0.1834909}, + {0.0010953, -0.2408478, -0.1359697}, + {-0.0017617, 1.0346409, -0.2417828}, + {0.0001144, 0.0002153, 0.3547082}, + {0.0001330, -0.0006158, 0.4507824}, + {-0.0003908, 0.0018110, 0.3954924}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{ + 33.691090, 19.882253, + 11.295611, 7.396430, 5.827720, 4.889860, 3.362886, + 2.617048, 1.153748, + 1.082471}, + std::vector{2, 2, 4, 2, 3, 4, 2, 3, 2, 3}, + std::vector>{ + {-0.0001124, 0.0000270}, + {0.0032217, -0.0007130}, + {-0.0078257, 0.0008398}, + {0.4324713, -0.0841347}, + {0.3549870, -0.0194416}, + {0.0874609, 0.0102279}, + {0.2180429, -0.2820027}, + {0.0069988, -0.0634605}, + {0.0009503, 1.0631962}, + {-0.0000526, 0.0867202}}, + std::vector{3, 1}, std::vector{3, 0})})}, + {15, + SlaterTypeAtom( + 15, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for P + * + * Etot=-340.349775833 Ekin=340.349776116 + */ + SlaterTypeAtomicShell( + 0, + std::vector{38.181169, 21.205740, 18.450969, + 12.744580, 6.751577, 4.865898, 4.474991, + 2.361960, + 1.695251, + 1.199982}, + std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, + std::vector>{ + {0.0005190, 0.0002508, -0.0000802}, + {-0.3479806, 0.0683033, -0.0208860}, + {-0.1896623, 0.0571658, -0.0174677}, + {-0.4929711, -0.4834348, 0.1297079}, + {-0.0003575, 0.1955318, -0.1758223}, + {0.0018506, -0.3117828, -0.1453819}, + {-0.0031639, 1.1968955, -0.2789016}, + {0.0000879, 0.0009384, 0.3554042}, + {0.0001357, 0.0001069, 0.4396081}, + {-0.0003388, 0.0001748, 0.4217097}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{ + 36.179826, 22.490304, + 12.983974, 8.202715, 6.407117, 5.290358, 3.328350, + 2.631487, 1.329479, + 1.199982}, + std::vector{2, 2, 4, 2, 3, 4, 2, 3, 2, 3}, + std::vector>{ + {-0.0001255, 0.0000334}, + {0.0023625, -0.0005530}, + {-0.0035419, -0.0002165}, + {0.4401183, -0.1031732}, + {0.4444320, -0.0742596}, + {0.1254342, -0.0141574}, + {0.0937758, -0.2588732}, + {0.0010757, 0.0144892}, + {0.0012343, 1.0531228}, + {-0.0000704, 0.0780512}}, + std::vector{3, 2}, std::vector{3, 0})})}, + {16, + SlaterTypeAtom( + 16, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for S + * + * Etot=-397.173182672 Ekin=397.173182902 + */ + SlaterTypeAtomicShell( + 0, + std::vector{41.218079, 22.586498, 19.711791, + 13.683736, 7.190680, 5.486663, 5.004489, + 2.655271, + 1.888789, + 1.312850}, + std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, + std::vector>{ + {0.0004707, 0.0002372, -0.0000763}, + {-0.3419043, 0.0734009, -0.0244890}, + {-0.1831483, 0.0589310, -0.0196349}, + {-0.5044034, -0.4954328, 0.1418930}, + {-0.0004144, 0.1178072, -0.2216397}, + {0.0017211, -0.3302621, -0.2198062}, + {-0.0030945, 1.2894052, -0.1805025}, + {0.0000437, 0.0015659, 0.3695179}, + {0.0000568, -0.0005140, 0.4332872}, + {-0.0001231, 0.0016437, 0.4167349}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{ + 38.722620, 23.967182, + 13.185059, 8.930078, 7.068496, 5.911151, 3.720582, + 2.375635, 1.457182, + 1.312850}, + std::vector{2, 2, 4, 2, 3, 4, 2, 3, 2, 3}, + std::vector>{ + {0.0001197, 0.0000274}, + {-0.0022504, -0.0004842}, + {0.0036841, -0.0010597}, + {-0.4329361, -0.1158339}, + {-0.4385415, -0.1060264}, + {-0.1217259, -0.0459839}, + {-0.1066655, -0.1760189}, + {-0.0002544, 0.1048132}, + {-0.0009481, 0.9709810}, + {0.0001319, 0.0517472}}, + std::vector{3, 3}, std::vector{3, 0})})}, + {17, + SlaterTypeAtom( + 17, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Cl + * + * Etot=-459.048590564 Ekin=459.048590546 + */ + SlaterTypeAtomicShell( + 0, + std::vector{44.031394, 23.995962, 20.988580, + 14.596904, 7.765414, 6.066785, 5.496206, + 3.020085, + 2.105889, + 1.370245}, + std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, + std::vector>{ + {-0.0004405, 0.0002289, -0.0000737}, + {0.3379044, 0.0754831, -0.0286536}, + {0.1795108, 0.0588621, -0.0222061}, + {0.5115036, -0.5022667, 0.1580000}, + {-0.0010683, -0.0012269, -0.2024156}, + {-0.0030354, -0.4153756, -0.2135670}, + {0.0055606, 1.4861077, -0.1863398}, + {-0.0000324, 0.0023314, 0.3954535}, + {-0.0000404, 0.0001914, 0.4715283}, + {0.0000592, 0.0004336, 0.3353559}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{ + 40.716974, 27.023335, + 15.098366, 9.729816, 7.683095, 6.407885, 4.024439, + 2.879577, 1.576178, + 1.370245}, + std::vector{2, 2, 4, 2, 3, 4, 2, 3, 2, 3}, + std::vector>{ + {-0.0001465, 0.0000382}, + {0.0016952, -0.0003804}, + {-0.0014493, -0.0013191}, + {0.4251351, -0.1241108}, + {0.4582471, -0.1394890}, + {0.1222902, -0.0678899}, + {0.0910895, -0.1175171}, + {0.0004342, 0.1327532}, + {0.0016382, 0.9389690}, + {-0.0000453, 0.0567225}}, + std::vector{3, 3}, std::vector{3, 1})})}, + {18, + SlaterTypeAtom( + 18, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ar + * + * Etot=-526.274534168 Ekin=526.274534125 + */ + SlaterTypeAtomicShell( + 0, + std::vector{46.331015, 25.548587, 22.367307, + 15.534609, 8.247562, 6.654266, 6.002988, + 3.324836, + 2.287129, + 1.445917}, + std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, + std::vector>{ + {-0.0004309, 0.0002188, -0.0000809}, + {0.3263347, 0.0763964, -0.0310652}, + {0.1744946, 0.0585132, -0.0235645}, + {0.5275146, -0.5064536, 0.1691384}, + {-0.0052807, -0.1675905, -0.2090023}, + {-0.0069316, -0.5349609, -0.2310399}, + {0.0129751, 1.7604617, -0.1489902}, + {-0.0000541, 0.0029013, 0.4387668}, + {-0.0000237, 0.0004803, 0.4888735}, + {0.0000293, 0.0001777, 0.2636181}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{43.087509, 29.402017, 16.361110, + 10.508043, 8.278760, 6.839373, 4.097471, + 2.976452, + 1.665758, + 1.445917}, + std::vector{2, 2, 4, 2, 3, 4, 2, 3, 2, 3}, + std::vector>{ + {-0.0001504, 0.0000384}, + {0.0014071, -0.0002968}, + {-0.0001129, -0.0018472}, + {0.4226293, -0.1404732}, + {0.4876776, -0.1982277}, + {0.1304970, -0.1157987}, + {0.0563709, 0.0246171}, + {0.0002690, 0.1924433}, + {0.0021016, 0.8625749}, + {-0.0000024, 0.0427211}}, + std::vector{3, 3}, std::vector{3, 2})})}, + {19, + SlaterTypeAtom( + 19, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for K + * + * Etot=-599.017579304 Ekin=599.017579802 + */ + SlaterTypeAtomicShell( + 0, + std::vector{48.500215, 27.237366, 23.845026, + 16.459968, 8.677200, 7.307612, 6.587645, + 3.570365, + 2.457086, + 1.530063}, + std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, + std::vector>{ + {0.0004340, 0.0002126, -0.0000714}, + {-0.3115065, 0.0734156, -0.0325158}, + {-0.1697595, 0.0558916, -0.0246131}, + {-0.5470770, -0.5038839, 0.1771697}, + {0.0313619, -0.5408956, -0.3627896}, + {0.0298369, -0.7710328, -0.3912260}, + {-0.0592319, 2.3470171, 0.1571758}, + {0.0001862, 0.0038665, 0.4708517}, + {-0.0001790, 0.0000851, 0.4800659}, + {0.0002412, 0.0007546, 0.2315453}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{45.464745, 32.055879, 17.643385, + 11.285946, 8.917247, 7.386591, 4.520369, + 3.218533, + 1.789225, + 1.530063}, + std::vector{2, 2, 4, 2, 3, 4, 2, 3, 2, 3}, + std::vector>{ + {-0.0001615, 0.0000385}, + {0.0011888, -0.0002331}, + {0.0005381, -0.0020344}, + {0.4155590, -0.1455431}, + {0.4909839, -0.2190036}, + {0.1268360, -0.1304272}, + {0.0614818, 0.0688736}, + {0.0002853, 0.2169543}, + {0.0003745, 0.8336104}, + {-0.0000547, 0.0395011}}, + std::vector{3, 3}, std::vector{3, 3})})}, + {20, + SlaterTypeAtom( + 20, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ca + * + * Etot=-676.570012133 Ekin=676.570011413 + */ + SlaterTypeAtomicShell( + 0, + std::vector{46.826729, 26.932592, 24.414308, 20.740056, + 13.257979, 7.629463, 6.414563, 4.199025, + 2.932248, + 2.139810, + 1.063151, + 0.912488}, + std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0013507, -0.0001507, -0.0000629, 0.0000289}, + {-0.0146473, -0.0024068, 0.0025099, -0.0009068}, + {0.7237433, -0.4466923, 0.1515407, -0.0415726}, + {0.3277337, -0.3582898, 0.1278590, -0.0357141}, + {0.0053740, -0.5918091, 0.1789414, -0.0450552}, + {-0.0007797, 0.1025515, -0.1922459, 0.0669014}, + {0.0034271, 1.7559194, -0.5872343, 0.1571400}, + {0.0000430, 0.0104057, 0.4276799, -0.1569863}, + {-0.0001103, -0.0021200, 0.6756945, -0.1788498}, + {0.0000488, 0.0011472, 0.0693289, -0.1578010}, + {-0.0000239, -0.0003739, -0.0012364, 0.7445941}, + {0.0000161, 0.0002265, 0.0015668, 0.3800610}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{36.709506, 27.615969, 20.512304, + 11.829735, 9.266923, 7.563502, 4.264903, + 3.023909, + 1.893422, + 0.912488}, + std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, + std::vector>{ + {0.0005156, -0.0001618}, + {-0.0031550, 0.0007140}, + {-0.0039888, -0.0005556}, + {0.4447597, -0.1741201}, + {0.5172994, -0.2906277}, + {0.1166037, -0.1787580}, + {0.0227334, 0.2856854}, + {-0.0000313, 0.3851140}, + {0.0000942, 0.6061761}, + {-0.0000143, 0.0013617}}, + std::vector{3, 3}, std::vector{3, 3})})}, + {21, + SlaterTypeAtom( + 21, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Sc + * + * Etot=-759.539143556 Ekin=759.539143095 + */ + SlaterTypeAtomicShell( + 0, + std::vector{49.059902, 28.467031, 25.707095, 21.871156, + 14.040385, 8.185364, 6.790907, 4.525666, + 3.229604, + 2.464173, + 1.144467, + 0.947921}, + std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0013744, -0.0001741, -0.0000600, 0.0000311}, + {-0.0141542, -0.0020292, 0.0024021, -0.0009679}, + {0.7213858, -0.4525443, 0.1558072, -0.0423202}, + {0.3295350, -0.3593745, 0.1302830, -0.0362668}, + {0.0057999, -0.6049503, 0.1839606, -0.0444049}, + {-0.0007828, 0.0963132, -0.2004106, 0.0714847}, + {0.0032755, 1.7752813, -0.5992239, 0.1571996}, + {0.0000419, 0.0109895, 0.4130271, -0.1547434}, + {-0.0001187, -0.0025258, 0.6397958, -0.1612000}, + {0.0000513, 0.0013380, 0.1253641, -0.1637958}, + {-0.0000155, -0.0001981, 0.0001155, 0.7368654}, + {0.0000100, 0.0001471, 0.0004046, 0.3750104}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{38.544981, 29.363523, 21.948177, + 12.643064, 9.964613, 8.157957, 4.538867, + 3.265690, + 2.023922, + 0.947921}, + std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, + std::vector>{ + {0.0004909, -0.0001680}, + {-0.0027070, 0.0006194}, + {-0.0026896, -0.0008905}, + {0.4335757, -0.1752494}, + {0.5194725, -0.2972561}, + {0.1222477, -0.1824344}, + {0.0240491, 0.3005787}, + {-0.0001993, 0.4172178}, + {0.0002814, 0.5652231}, + {-0.0000107, 0.0011792}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{ + 18.357069, + 13.998989, 6.408209, 5.251401, 2.999535, 2.286812, + 1.324813, 0.947921}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{ + {0.0012672}, + {0.0058217}, + {0.0797977}, + {0.0891597}, + {0.4127642}, + {0.2378400}, + {0.3368157}, + {0.0131812}}, + std::vector{1}, std::vector{0})})}, + {22, + SlaterTypeAtom( + 22, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ti + * + * Etot=-848.203400164 Ekin=848.203399259 + */ + SlaterTypeAtomicShell( + 0, + std::vector{51.054089, 29.826418, 26.886993, 22.903449, + 14.743954, 8.626215, 7.241417, 5.000569, + 3.610119, + 2.756584, + 1.205403, + 0.975361}, + std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0014110, -0.0001994, -0.0000514, 0.0000297}, + {-0.0140914, -0.0017324, 0.0022513, -0.0009193}, + {0.7236904, -0.4683748, 0.1638083, -0.0439876}, + {0.3272178, -0.3687321, 0.1355344, -0.0373086}, + {0.0045472, -0.6343711, 0.1978280, -0.0472941}, + {-0.0009743, 0.0972926, -0.2125113, 0.0755472}, + {0.0039199, 1.8198863, -0.6250466, 0.1620248}, + {0.0001146, 0.0120534, 0.3486921, -0.1312893}, + {-0.0001735, -0.0021755, 0.6278751, -0.1650577}, + {0.0000670, 0.0012404, 0.2129895, -0.1690146}, + {-0.0000154, -0.0000666, 0.0011519, 0.7445441}, + {0.0000097, 0.0001168, -0.0001114, 0.3553040}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{40.380457, 31.345684, 23.398255, 13.532375, + 10.724850, 8.792957, 4.604777, 3.480043, + 2.151940, + 0.975361}, + std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, + std::vector>{ + {0.0005183, -0.0001725}, + {-0.0022986, 0.0005191}, + {-0.0013068, -0.0011567}, + {0.4181733, -0.1696369}, + {0.5233268, -0.2896069}, + {0.1337181, -0.1758470}, + {0.0237843, 0.2981797}, + {-0.0011755, 0.4174306}, + {0.0007040, 0.5448154}, + {-0.0000190, 0.0010979}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{ + 19.217589, + 14.756988, 6.708481, 5.510605, 3.130957, 2.406248, + 1.427287, 0.975361}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{ + {0.0014156}, + {0.0062383}, + {0.0972491}, + {0.1069795}, + {0.4439239}, + {0.2311861}, + {0.2806244}, + {0.0051557}}, + std::vector{2}, std::vector{0})})}, + {23, + SlaterTypeAtom( + 23, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for V + * + * Etot=-942.670783347 Ekin=942.67078366 + */ + SlaterTypeAtomicShell( + 0, + std::vector{61.913739, 33.257642, 29.218779, 25.396152, + 19.166060, 11.604185, 9.324325, 8.763737, + 5.579454, + 3.914557, + 2.854948, + 1.080967}, + std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, + std::vector>{ + {0.0005695, -0.0001650, 0.0000027}, + {-0.0068804, -0.0001257, 0.0011416}, + {0.6843775, -0.3433807, 0.1266037}, + {0.3303080, -0.2134003, 0.0828371}, + {0.0466678, -0.2540462, 0.0915173}, + {0.0015275, 0.3954915, -0.1413273}, + {-0.0024708, 0.7753106, -0.2984144}, + {-0.0002154, 0.2743448, -0.2858991}, + {-0.0000188, 0.0092108, 0.3189353}, + {-0.0000356, 0.0007623, 0.6438019}, + {0.0000022, 0.0004552, 0.2557449}, + {-0.0000004, -0.0000003, 0.0007283}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{41.659118, 33.163417, 25.266125, 14.217441, + 11.307604, 9.281456, 4.869342, 3.729061, + 2.218956, + 1.080967}, + std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, + std::vector>{ + {0.0005444, -0.0002166}, + {-0.0021447, 0.0005476}, + {-0.0009795, -0.0011096}, + {0.4196007, -0.1723165}, + {0.5239693, -0.2966805}, + {0.1298068, -0.1777800}, + {0.0234317, 0.3206809}, + {-0.0010367, 0.3885839}, + {0.0009180, 0.5646447}, + {-0.0000061, 0.0010931}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{ + 20.434420, + 15.682969, 7.045584, 5.769930, 3.201405, 2.409510, + 1.413679, 1.080967}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{ + {0.0012879}, + {0.0057588}, + {0.1040543}, + {0.1155919}, + {0.4366822}, + {0.2133536}, + {0.2736247}, + {0.0479134}}, + std::vector{4}, std::vector{0})})}, + {24, + SlaterTypeAtom( + 24, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Cr + * + * Etot=-1043.139393011 Ekin=1043.139393255 + */ + SlaterTypeAtomicShell( + 0, + std::vector{63.642624, 34.903178, 30.519477, 26.478029, + 19.488185, 12.033340, 9.989731, 9.138198, + 5.910062, + 4.127722, + 2.997876, + 1.139500}, + std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, + std::vector>{ + {0.0006238, -0.0001700, -0.0000104}, + {-0.0069634, -0.0002247, 0.0013557}, + {0.6845380, -0.3660586, 0.1339027}, + {0.3368015, -0.2370729, 0.0920055}, + {0.0432390, -0.2957423, 0.1004640}, + {0.0022752, 0.4017948, -0.1571419}, + {-0.0059438, 0.8608776, -0.3200947}, + {-0.0003459, 0.2579397, -0.2812644}, + {0.0000153, 0.0084314, 0.3299124}, + {-0.0000489, 0.0011197, 0.6466228}, + {0.0000064, 0.0003768, 0.2503798}, + {-0.0000007, 0.0000051, 0.0007242}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{43.775129, 34.909328, 26.686822, 14.945896, + 11.935429, 9.815862, 5.244912, 3.976645, + 2.344857, + 1.139500}, + std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, + std::vector>{ + {0.0005164, -0.0002040}, + {-0.0019458, 0.0004928}, + {-0.0006679, -0.0011245}, + {0.4174336, -0.1759278}, + {0.5234438, -0.3061616}, + {0.1287976, -0.1829794}, + {0.0253353, 0.3313764}, + {-0.0007669, 0.3975906}, + {0.0009423, 0.5594122}, + {-0.0000036, 0.0011658}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{ + 21.704945, + 16.633117, 7.338995, 6.032009, 3.400197, 2.572565, + 1.509219, 1.139500}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{ + {0.0012835}, + {0.0058799}, + {0.1186526}, + {0.1207461}, + {0.4425691}, + {0.2107620}, + {0.2574073}, + {0.0393307}}, + std::vector{5}, std::vector{0})})}, + {25, + SlaterTypeAtom( + 25, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Mn + * + * Etot=-1149.649382169 Ekin=1149.649382175 + */ + SlaterTypeAtomicShell( + 0, + std::vector{55.426379, 33.872469, 30.579180, 26.040186, + 16.959344, 10.591531, 8.185599, 5.496562, + 3.876864, + 2.817217, + 1.840470, + 1.043421}, + std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, + std::vector>{ + {0.0018335, -0.0004037, -0.0000380, 0.0000195}, + {-0.0146756, -0.0000230, 0.0019222, -0.0005682}, + {0.7238474, -0.4795200, 0.1643789, -0.0427564}, + {0.3279908, -0.3728588, 0.1360824, -0.0357546}, + {-0.0002503, -0.6488545, 0.1792920, -0.0437066}, + {-0.0024215, 0.0444345, -0.2122333, 0.0634878}, + {0.0079989, 1.8836813, -0.6070855, 0.1520821}, + {0.0000186, 0.0086000, 0.5146860, -0.2050341}, + {-0.0001188, -0.0014916, 0.6005767, -0.2179228}, + {0.0000718, 0.0009599, 0.0691700, -0.2460118}, + {-0.0000285, -0.0003117, -0.0018892, -0.1991513}, + {0.0000098, 0.0004775, 0.0028266, 1.4028190}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{45.160487, 36.425345, 17.513833, 15.333053, + 12.171423, 9.925570, 4.884277, 3.881362, + 2.443865, + 1.043421}, + std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, + std::vector>{ + {0.0004671, -0.0002825}, + {-0.0015859, 0.0009352}, + {0.0069050, 0.0069608}, + {0.4403519, -0.1885147}, + {0.5234102, -0.3353237}, + {0.1084696, -0.1646224}, + {0.0121603, 0.4647168}, + {-0.0004651, 0.4223264}, + {0.0006119, 0.4095522}, + {-0.0000042, 0.0007356}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{ + 22.909411, + 17.574256, 7.648261, 6.276301, 3.533695, 2.682042, + 1.626089, 1.043421}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{ + {0.0013545}, + {0.0062423}, + {0.1420855}, + {0.1402108}, + {0.4865370}, + {0.2127448}, + {0.1846033}, + {0.0009371}}, + std::vector{5}, std::vector{0})})}, + {26, + SlaterTypeAtom( + 26, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Fe + * + * Etot=-1262.213011144 Ekin=1262.213009361 + */ + SlaterTypeAtomicShell( + 0, + std::vector{58.921604, 35.749977, 32.011180, 27.362330, + 17.822536, 10.925436, 8.619044, 5.934390, + 4.217590, + 3.109311, + 2.048759, + 1.058581}, + std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, + std::vector>{ + {0.0016020, -0.0002968, -0.0000321, 0.0000187}, + {-0.0130682, -0.0007217, 0.0017648, -0.0005706}, + {0.7177788, -0.4819340, 0.1713246, -0.0430477}, + {0.3321052, -0.3695623, 0.1382057, -0.0352188}, + {0.0047755, -0.6659565, 0.2065023, -0.0483298}, + {-0.0011592, 0.0516262, -0.2102670, 0.0631520}, + {0.0040129, 1.8901577, -0.6492464, 0.1570241}, + {0.0000309, 0.0096256, 0.4600864, -0.1761478}, + {-0.0001166, -0.0015131, 0.6195035, -0.2063082}, + {0.0000647, 0.0010640, 0.1150377, -0.2131432}, + {-0.0000212, -0.0002515, -0.0018243, -0.1884242}, + {0.0000056, 0.0003372, 0.0023805, 1.3333228}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{47.283708, 38.579601, 18.556459, 15.945298, + 12.683425, + 10.333394, 5.047108, 4.022037, 2.539719, + 1.058581}, + std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, + std::vector>{ + {0.0004594, -0.0002966}, + {-0.0014223, 0.0009123}, + {0.0073434, 0.0065632}, + {0.4456285, -0.1939462}, + {0.5227408, -0.3438206}, + {0.1026310, -0.1641472}, + {0.0111735, 0.5093886}, + {-0.0004553, 0.4238623}, + {0.0006780, 0.3741202}, + {-0.0000039, 0.0007074}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{ + 24.151149, + 18.502081, 7.967724, 6.538034, 3.668271, 2.790752, + 1.708843, 1.058581}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{ + {0.0013116}, + {0.0061287}, + {0.1549814}, + {0.1480021}, + {0.4812957}, + {0.1926513}, + {0.1913089}, + {0.0037473}}, + std::vector{5}, std::vector{1})})}, + {27, + SlaterTypeAtom( + 27, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Co + * + * Etot=-1381.128748962 Ekin=1381.128748178 + */ + SlaterTypeAtomicShell( + 0, + std::vector{67.496474, 39.155732, 34.186190, 29.520403, + 21.144832, 13.631425, 11.183718, + 10.403162, 6.817563, 4.747008, 3.434196, + 1.212142}, + std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, + std::vector>{ + {0.0009036, -0.0002453, -0.0000038}, + {-0.0083420, 0.0001878, 0.0011829}, + {0.6899407, -0.3989003, 0.1451680}, + {0.3436444, -0.2727763, 0.1053719}, + {0.0288215, -0.3529380, 0.1126571}, + {0.0012758, 0.3721613, -0.1713230}, + {-0.0038379, 1.0090924, -0.3605983}, + {-0.0000602, 0.2361916, -0.2735667}, + {-0.0000705, 0.0084847, 0.3589734}, + {-0.0000050, 0.0011514, 0.6478970}, + {-0.0000058, 0.0003798, 0.2326551}, + {0.0000003, 0.0000067, 0.0009348}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{49.592869, 39.477482, 19.512676, 16.673142, + 13.333803, 10.878716, 5.415827, 4.289946, + 2.615652, + 1.212142}, + std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, + std::vector>{ + {0.0003689, -0.0002460}, + {-0.0013412, 0.0008744}, + {0.0053602, 0.0068328}, + {0.4426844, -0.1943389}, + {0.5234879, -0.3462100}, + {0.1047917, -0.1684569}, + {0.0124798, 0.4961583}, + {-0.0003313, 0.4076930}, + {0.0008585, 0.4125209}, + {0.0000097, 0.0008242}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{ + 25.360930, + 19.431865, 8.292261, 6.786806, 3.803809, 2.832696, + 1.640045, 1.212142}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{{0.0012034}, + {0.0056485}, + {0.1582785}, + {0.1458263}, + {0.4556616}, + {0.1997187}, + {0.2139434}, + {0.0289090}}, + std::vector{5}, std::vector{3})})}, + {28, + SlaterTypeAtom( + 28, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ni + * + * Etot=-1506.591098366 Ekin=1506.591100054 + */ + SlaterTypeAtomicShell( + 0, + std::vector{70.729443, 40.874837, 35.511860, 30.743355, + 21.856456, 14.088234, 11.708916, + 10.777461, 7.085723, 4.926433, 3.540263, + 1.240388}, + std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, + std::vector>{ + {0.0008182, -0.0002173, -0.0000318}, + {-0.0075894, 0.0000112, 0.0015597}, + {0.6894529, -0.4132680, 0.1471125}, + {0.3431853, -0.2798549, 0.1070675}, + {0.0333722, -0.3904624, 0.1144908}, + {0.0024364, 0.3717334, -0.1901565}, + {-0.0082845, 1.0701416, -0.3632219}, + {-0.0002786, 0.2251446, -0.2590979}, + {-0.0000068, 0.0079933, 0.3690958}, + {-0.0000304, 0.0012267, 0.6549290}, + {0.0000019, 0.0003455, 0.2164717}, + {-0.0000002, 0.0000072, 0.0006191}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{51.337479, 40.743217, 20.807337, 17.513613, + 14.089201, 11.498336, 5.414607, 4.404412, + 2.712694, + 1.240388}, + std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, + std::vector>{ + {0.0003800, -0.0002636}, + {-0.0013907, 0.0009608}, + {0.0020599, 0.0076670}, + {0.4329772, -0.1898102}, + {0.5281689, -0.3392048}, + {0.1136502, -0.1642985}, + {0.0131123, 0.5236154}, + {-0.0011108, 0.3871782}, + {0.0011030, 0.3866437}, + {0.0000026, 0.0008289}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{ + 26.544851, + 20.330270, 8.617473, 7.032645, 3.934168, 2.920576, + 1.683692, 1.240388}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{{0.0011811}, + {0.0055770}, + {0.1698116}, + {0.1531816}, + {0.4568968}, + {0.1967519}, + {0.2027129}, + {0.0253192}}, + std::vector{5}, std::vector{4})})}, + {29, + SlaterTypeAtom( + 29, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Cu + * + * Etot=-1638.728241711 Ekin=1638.728242564 + */ + SlaterTypeAtomicShell( + 0, + std::vector{72.576390, 42.161112, 36.610202, 31.708712, + 22.469954, 14.638358, 12.456345, + 11.237667, 7.315857, 5.096873, 3.664368, + 1.272903}, + std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, + std::vector>{ + {0.0008468, -0.0002316, -0.0000355}, + {-0.0077985, 0.0001291, 0.0015642}, + {0.6943284, -0.4364068, 0.1537632}, + {0.3405675, -0.2952454, 0.1119098}, + {0.0288044, -0.4217387, 0.1199788}, + {0.0017302, 0.3763935, -0.2000861}, + {-0.0064270, 1.1248907, -0.3734866}, + {-0.0001853, 0.2298157, -0.2541269}, + {-0.0000383, 0.0081142, 0.3839052}, + {-0.0000152, 0.0011001, 0.6477049}, + {-0.0000018, 0.0003541, 0.2069560}, + {0.0000001, 0.0000065, 0.0006164}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{54.142279, 42.542133, 21.883549, 18.160695, + 14.647103, 11.953711, 5.504517, 4.493556, + 2.786438, + 1.272903}, + std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, + std::vector>{ + {0.0003173, -0.0002452}, + {-0.0012173, 0.0009251}, + {0.0024285, 0.0074957}, + {0.4356965, -0.1924747}, + {0.5270238, -0.3419074}, + {0.1113997, -0.1616307}, + {0.0125458, 0.5693056}, + {-0.0013115, 0.3815658}, + {0.0011886, 0.3477180}, + {-0.0000017, 0.0007246}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{ + 27.700444, + 21.210460, 8.945777, 7.285798, 4.067033, 3.010777, + 1.741365, 1.272903}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{{0.0011645}, + {0.0055366}, + {0.1802289}, + {0.1591255}, + {0.4583858}, + {0.1917747}, + {0.1924941}, + {0.0237763}}, + std::vector{5}, std::vector{5})})}, + {30, + SlaterTypeAtom( + 30, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Zn + * + * Etot=-1777.567542549 Ekin=1777.567544767 + */ + SlaterTypeAtomicShell( + 0, + std::vector{56.124784, 48.111394, 34.485953, 33.388168, + 23.342782, 19.224010, + 12.474380, 5.031119, 3.977448, 1.663491, + 1.107245, + 1.106078}, + std::vector{2, 3, 3, 1, 3, 4, 3, 4, 2, 3, 4, 3}, + std::vector>{ + {0.0401607, -0.0124351, 0.0027616, -0.0005329}, + {0.0535646, -0.0154241, 0.0031872, -0.0006583}, + {0.1053009, -0.0371941, 0.0091482, -0.0016591}, + {0.8376894, -0.2586573, 0.0975879, -0.0225353}, + {0.0075995, 0.3422737, -0.1653311, 0.0393528}, + {-0.0004764, 0.3342921, -0.1370100, 0.0321109}, + {0.0002294, 0.4271521, -0.4714750, 0.1235116}, + {0.0000747, -0.0064731, -0.2009711, 0.0386465}, + {-0.0001551, 0.0153186, 1.4344400, -0.4044626}, + {-0.0000087, 0.0002046, 0.0019475, 0.5663940}, + {-0.0000072, 0.0001739, 0.0004520, -0.1282232}, + {0.0000133, -0.0003214, -0.0009017, 0.6238430}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{56.718520, 44.589775, 23.080841, 18.783225, + 15.170932, 12.348433, 5.638567, 4.583586, + 2.907812, + 1.106078}, + std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, + std::vector>{ + {0.0003053, -0.0002517}, + {-0.0011084, 0.0009351}, + {0.0025926, 0.0075534}, + {0.4395912, -0.1973864}, + {0.5272539, -0.3500021}, + {0.1073302, -0.1608848}, + {0.0110555, 0.6182304}, + {-0.0009628, 0.4012290}, + {0.0009560, 0.2856661}, + {-0.0000058, 0.0005108}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{ + 28.846191, + 22.109077, 9.273020, 7.528954, 4.190940, 3.116856, + 1.852033, 1.106078}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{{0.0011930}, + {0.0056798}, + {0.1987342}, + {0.1730295}, + {0.4799928}, + {0.1915054}, + {0.1394555}, + {0.0005976}}, + std::vector{5}, std::vector{5})})}, + {31, + SlaterTypeAtom( + 31, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ga + * + * Etot=-1923.059720564 Ekin=1923.059717924 + */ + SlaterTypeAtomicShell( + 0, + std::vector{58.129217, 49.800588, 35.678566, 34.165363, + 25.196439, 15.433431, + 13.795817, 7.160881, 5.016460, 3.508628, + 1.226425, + 1.173091}, + std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, + std::vector>{ + {0.0361110, -0.0111878, 0.0042686, -0.0011289}, + {0.0483131, -0.0141601, 0.0052733, -0.0014544}, + {0.0974941, -0.0328174, 0.0137263, -0.0034416}, + {0.8504654, -0.2635809, 0.1005355, -0.0249656}, + {0.0088048, 0.1509324, -0.0673400, 0.0158204}, + {0.0007574, -0.6084540, 0.2053214, -0.0496686}, + {-0.0009580, 1.4978661, -0.7155045, 0.1795366}, + {-0.0000809, 0.0117727, 0.5315133, -0.1798279}, + {0.0000167, -0.0014358, 0.6138889, -0.2078280}, + {-0.0000091, 0.0006739, 0.0490963, -0.1981349}, + {0.0000026, -0.0001311, -0.0013110, 1.1426637}, + {-0.0000013, 0.0000649, 0.0005851, 0.0353537}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{58.092383, 45.925977, 24.082133, 19.494780, + 15.815270, 12.915989, 5.949298, 4.802193, + 3.013120, + 1.173091}, + std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, + std::vector>{ + {0.0003180, -0.0002384}, + {-0.0011125, 0.0009019}, + {0.0018940, 0.0070895}, + {0.4380129, -0.2002867}, + {0.5255413, -0.3531502}, + {0.1095861, -0.1649863}, + {0.0125567, 0.6228785}, + {-0.0011714, 0.4563620}, + {0.0009135, 0.2332295}, + {-0.0000166, 0.0004673}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{ + 30.050487, + 23.020612, 9.585062, 7.768024, 4.351325, 3.272083, + 2.044860, 1.173091}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{{0.0012110}, + {0.0058046}, + {0.2166264}, + {0.1810669}, + {0.4945447}, + {0.1750008}, + {0.0978471}, + {0.0003371}}, + std::vector{5}, std::vector{5})})}, + {32, + SlaterTypeAtom( + 32, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ge + * + * Etot=-2075.086490667 Ekin=2075.086490249 + */ + SlaterTypeAtomicShell( + 0, + std::vector{60.410419, 51.716755, 36.938642, 35.115585, + 26.208278, 16.069421, + 14.353675, 7.503796, 5.367691, 3.949425, + 1.367639, + 1.062566}, + std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, + std::vector>{ + {0.0338728, -0.0105318, 0.0040614, -0.0011861}, + {0.0455735, -0.0133716, 0.0050184, -0.0015145}, + {0.0946232, -0.0323635, 0.0137474, -0.0038561}, + {0.8563626, -0.2663158, 0.1026459, -0.0277350}, + {0.0094009, 0.1448229, -0.0655693, 0.0168392}, + {0.0010277, -0.6057028, 0.2054160, -0.0530246}, + {-0.0013253, 1.5006896, -0.7238517, 0.1965087}, + {-0.0000882, 0.0129623, 0.4950984, -0.1915558}, + {0.0000251, -0.0020415, 0.6280730, -0.2022455}, + {-0.0000122, 0.0008293, 0.0704931, -0.2592230}, + {0.0000020, -0.0000819, -0.0001046, 1.1974781}, + {-0.0000007, 0.0000257, 0.0000935, 0.0105930}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{48.105192, 39.206452, 23.258904, 18.357385, + 13.225281, 6.763236, 5.752439, 4.709079, + 2.903905, + 1.082624, + 1.062566}, + std::vector{2, 3, 2, 3, 3, 2, 3, 4, 3, 3, 2}, + std::vector>{ + {-0.0071455, 0.0044105, -0.0010881}, + {-0.0159527, 0.0096813, -0.0023969}, + {0.3504787, -0.1646899, 0.0383415}, + {0.4317270, -0.1920360, 0.0433376}, + {0.3045145, -0.2930492, 0.0749122}, + {0.0253140, 0.4248728, -0.1285215}, + {-0.0031426, 0.6474510, -0.1896157}, + {0.0011554, 0.1938902, -0.0992463}, + {-0.0002723, 0.0226990, -0.1374114}, + {-0.0000506, -0.0000404, -0.0608055}, + {0.0000895, 0.0005565, 1.2118664}}, + std::vector{3, 3, 1}, std::vector{3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{ + 31.101705, + 23.869970, 9.908675, 8.007041, 4.489476, 3.394937, + 2.150520, 1.062566}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{ + {0.0012432}, + {0.0059034}, + {0.2335686}, + {0.1913422}, + {0.5112354}, + {0.1607867}, + {0.0537465}, + {0.0000082}}, + std::vector{5}, std::vector{5})})}, + {33, + SlaterTypeAtom( + 33, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for As + * + * Etot=-2233.888333415 Ekin=2233.888335161 + */ + SlaterTypeAtomicShell( + 0, + std::vector{62.722113, 53.655034, 38.205753, 36.073902, + 27.199543, 16.710509, + 14.917489, 7.870504, 5.770042, 4.382332, + 1.510080, + 1.160525}, + std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, + std::vector>{ + {0.0318769, -0.0099435, 0.0038758, -0.0012238}, + {0.0431382, -0.0126878, 0.0048014, -0.0015489}, + {0.0919660, -0.0317799, 0.0137016, -0.0042192}, + {0.8616716, -0.2688267, 0.1047067, -0.0301507}, + {0.0099717, 0.1393847, -0.0640536, 0.0176691}, + {0.0013077, -0.6002070, 0.2042364, -0.0549256}, + {-0.0017082, 1.4998868, -0.7305630, 0.2101857}, + {-0.0000966, 0.0145794, 0.4465399, -0.1958674}, + {0.0000352, -0.0029312, 0.6404036, -0.1834757}, + {-0.0000165, 0.0010880, 0.1061444, -0.3277488}, + {0.0000025, -0.0000968, 0.0005392, 1.2201109}, + {-0.0000007, 0.0000267, -0.0000095, 0.0142554}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{50.112148, 40.770702, 24.029652, 19.126299, + 13.878221, 7.349770, 6.171504, 5.149749, + 3.373262, + 1.219263, + 1.160525}, + std::vector{2, 3, 2, 3, 3, 2, 3, 4, 3, 3, 2}, + std::vector>{ + {-0.0062944, 0.0041245, -0.0011339}, + {-0.0142165, 0.0091847, -0.0025319}, + {0.3461308, -0.1654166, 0.0425792}, + {0.4181209, -0.1857325, 0.0461048}, + {0.3116139, -0.2975515, 0.0845920}, + {0.0336384, 0.3726489, -0.1294308}, + {-0.0046123, 0.6721012, -0.2124741}, + {0.0018872, 0.1998072, -0.0962099}, + {-0.0006076, 0.0413126, -0.1760212}, + {-0.0001012, 0.0002096, -0.1942612}, + {0.0001653, 0.0003082, 1.3575238}}, + std::vector{3, 3, 2}, std::vector{3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{32.338729, 24.790487, + 10.232415, 8.255651, 4.658280, 3.508330, + 2.126255, + 1.160525}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{{0.0012433}, + {0.0059792}, + {0.2488856}, + {0.1965482}, + {0.5260243}, + {0.1448670}, + {0.0226817}, + {-0.0001195}}, + std::vector{5}, std::vector{5})})}, + {34, + SlaterTypeAtom( + 34, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Se + * + * Etot=-2399.558572799 Ekin=2399.558572004 + */ + SlaterTypeAtomicShell( + 0, + std::vector{65.377692, 55.847293, 39.559848, 37.014548, + 28.120190, 17.319873, + 15.459741, 8.280939, 6.220585, 4.790636, + 1.645411, + 1.254113}, + std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, + std::vector>{ + {0.0294886, -0.0092274, 0.0036336, -0.0012246}, + {0.0403444, -0.0119081, 0.0045574, -0.0015533}, + {0.0894335, -0.0309538, 0.0134410, -0.0044756}, + {0.8673363, -0.2714113, 0.1068069, -0.0323426}, + {0.0109127, 0.1359108, -0.0630390, 0.0184134}, + {0.0019235, -0.5958107, 0.2046381, -0.0566440}, + {-0.0025526, 1.4979871, -0.7385055, 0.2224561}, + {-0.0001148, 0.0157863, 0.3832245, -0.1915327}, + {0.0000556, -0.0033847, 0.6571684, -0.1642356}, + {-0.0000245, 0.0011473, 0.1528048, -0.3969999}, + {0.0000036, -0.0001014, 0.0012177, 1.2400194}, + {-0.0000010, 0.0000239, -0.0001026, 0.0165309}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{51.128102, 41.788098, 24.775858, 19.694914, + 14.273209, 7.647620, 6.289116, 5.258312, + 3.668718, + 1.334716, + 1.254113}, + std::vector{2, 3, 2, 3, 3, 2, 3, 4, 3, 3, 2}, + std::vector>{ + {-0.0066788, 0.0043265, -0.0012880}, + {-0.0146156, 0.0093117, -0.0027829}, + {0.3490263, -0.1699996, 0.0472054}, + {0.4255058, -0.1959305, 0.0524476}, + {0.3045709, -0.3048252, 0.0943158}, + {0.0296043, 0.3968056, -0.1508313}, + {-0.0030929, 0.7050527, -0.2437728}, + {0.0015606, 0.1563336, -0.1027898}, + {-0.0006254, 0.0361537, -0.1741987}, + {-0.0000733, -0.0007234, -0.3120666}, + {0.0001187, 0.0015739, 1.4884451}}, + std::vector{3, 3, 3}, std::vector{3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{33.211161, 25.555288, + 10.535250, 8.471194, 4.847360, 3.668504, + 2.235460, + 1.254113}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{{0.0012980}, + {0.0060971}, + {0.2649436}, + {0.2015003}, + {0.5280554}, + {0.1202120}, + {0.0137631}, + {0.0001282}}, + std::vector{5}, std::vector{5})})}, + {35, + SlaterTypeAtom( + 35, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Br + * + * Etot=-2572.045209144 Ekin=2572.045208992 + */ + SlaterTypeAtomicShell( + 0, + std::vector{67.294844, 57.492762, 40.727731, 37.992484, + 29.205536, 17.993320, + 16.047646, 8.689741, 6.726462, 5.212538, + 1.777871, + 1.294513}, + std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, + std::vector>{ + {0.0284514, -0.0089293, 0.0035506, -0.0012681}, + {0.0388811, -0.0114683, 0.0044332, -0.0015722}, + {0.0865955, -0.0306397, 0.0134741, -0.0048615}, + {0.8714492, -0.2734770, 0.1086981, -0.0343696}, + {0.0109695, 0.1295447, -0.0608860, 0.0189184}, + {0.0017623, -0.5897437, 0.2036528, -0.0567483}, + {-0.0023266, 1.4975680, -0.7445358, 0.2325419}, + {-0.0001175, 0.0181583, 0.3091277, -0.1866279}, + {0.0000556, -0.0045596, 0.6642492, -0.1282985}, + {-0.0000222, 0.0013261, 0.2179823, -0.4781425}, + {0.0000033, -0.0001139, 0.0019710, 1.2594980}, + {-0.0000008, 0.0000221, -0.0001773, 0.0167008}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{53.152376, 43.442647, 25.742380, 20.365726, + 14.707322, 8.473316, 6.551399, 5.251324, + 2.261388, + 1.369469, + 1.294513}, + std::vector{2, 3, 2, 3, 3, 2, 3, 4, 3, 3, 2}, + std::vector>{ + {-0.0070112, -0.0045240, -0.0013741}, + {-0.0152546, -0.0097033, -0.0029436}, + {0.3456798, 0.1732765, 0.0505046}, + {0.4334995, 0.2079504, 0.0594017}, + {0.3002518, 0.3194869, 0.1032941}, + {0.0276910, -0.3779156, -0.1447437}, + {0.0001093, -0.7849565, -0.3070457}, + {0.0002758, -0.1536839, -0.1866541}, + {-0.0001007, -0.0081695, 0.1181508}, + {-0.0000646, -0.0037504, -0.2553266}, + {0.0001281, 0.0077846, 1.2729773}}, + std::vector{3, 3, 3}, std::vector{3, 3, 1}), + SlaterTypeAtomicShell( + 2, + std::vector{34.378207, 26.422317, + 10.855664, 8.697743, 5.068949, 3.854851, + 2.230536, + 1.294513}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{{0.0013031}, + {0.0061606}, + {0.2787546}, + {0.2050742}, + {0.5248900}, + {0.1031747}, + {0.0083185}, + {-0.0000042}}, + std::vector{5}, std::vector{5})})}, + {36, + SlaterTypeAtom( + 36, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Kr + * + * Etot=-2751.567391694 Ekin=2751.56739206 + */ + SlaterTypeAtomicShell( + 0, + std::vector{69.201790, 59.177858, 41.936246, 39.115180, + 29.930317, 18.521771, + 16.538482, 9.323638, 7.278250, 5.584657, + 1.906199, + 1.353182}, + std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, + std::vector>{ + {0.0288245, -0.0090699, 0.0036366, -0.0013574}, + {0.0391139, -0.0116240, 0.0045913, -0.0016709}, + {0.0872321, -0.0304409, 0.0132078, -0.0051250}, + {0.8705062, -0.2739195, 0.1099202, -0.0360170}, + {0.0109084, 0.1315698, -0.0614511, 0.0201325}, + {0.0019955, -0.5852963, 0.2068288, -0.0574341}, + {-0.0026601, 1.4900622, -0.7539215, 0.2429318}, + {-0.0001261, 0.0177891, 0.2018861, -0.1576341}, + {0.0000555, -0.0029199, 0.7137320, -0.1358824}, + {-0.0000208, 0.0008129, 0.2770243, -0.5364476}, + {0.0000037, -0.0001035, 0.0027137, 1.2764697}, + {-0.0000008, 0.0000145, -0.0002431, 0.0170976}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{55.043824, 45.044477, 26.630231, 21.305871, + 15.531247, 9.261751, 7.023782, 5.660143, + 2.584145, + 1.442330, + 1.353182}, + std::vector{2, 3, 2, 3, 3, 2, 3, 4, 3, 3, 2}, + std::vector>{ + {-0.0061112, -0.0041445, -0.0013491}, + {-0.0131859, -0.0088261, -0.0028718}, + {0.3362880, 0.1697586, 0.0522544}, + {0.4090954, 0.1932593, 0.0577485}, + {0.3153418, 0.3168204, 0.1086826}, + {0.0428210, -0.3045881, -0.1287952}, + {-0.0006273, -0.8146714, -0.3301925}, + {0.0005201, -0.1769232, -0.2055060}, + {-0.0002398, -0.0081013, 0.1274863}, + {-0.0001652, -0.0024515, -0.3305165}, + {0.0002999, 0.0040180, 1.3442564}}, + std::vector{3, 3, 3}, std::vector{3, 3, 2}), + SlaterTypeAtomicShell( + 2, + std::vector{35.500187, 27.356628, + 11.193561, 8.909671, 5.278971, 4.049296, + 2.357725, + 1.353182}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{{0.0012946}, + {0.0060604}, + {0.2919499}, + {0.2144848}, + {0.5141567}, + {0.0858503}, + {0.0070913}, + {-0.0000048}}, + std::vector{5}, std::vector{5})})}, + {37, + SlaterTypeAtom( + 37, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Rb + * + * Etot=-2938.219928092 Ekin=2938.219927777 + */ + SlaterTypeAtomicShell( + 0, + std::vector{71.149733, 60.975180, 43.257856, 40.353213, + 30.610069, 18.978653, 16.972323, + 10.189589, 7.792649, 5.929193, 2.031862, + 1.420277}, + std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, + std::vector>{ + {0.0301744, -0.0095204, 0.0038461, -0.0014846}, + {0.0402781, -0.0120499, 0.0048780, -0.0018046}, + {0.0902435, -0.0310742, 0.0131497, -0.0054340}, + {0.8658911, -0.2731646, 0.1106211, -0.0373520}, + {0.0112408, 0.1354983, -0.0622954, 0.0213980}, + {0.0025044, -0.5904514, 0.2167486, -0.0594532}, + {-0.0033597, 1.4904807, -0.7704531, 0.2552836}, + {-0.0001479, 0.0146678, 0.1105842, -0.1218866}, + {0.0000603, 0.0009157, 0.7610245, -0.1623305}, + {-0.0000231, -0.0000229, 0.3237940, -0.5805648}, + {0.0000045, -0.0000823, 0.0035388, 1.2916377}, + {-0.0000009, 0.0000044, -0.0003242, 0.0177554}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{57.378975, 46.928310, 27.753521, 22.214347, + 16.267955, 10.403879, 7.474201, 6.039786, + 2.800968, 1.521567, 1.420277}, + std::vector{2, 3, 2, 3, 3, 2, 3, 4, 3, 3, 2}, + std::vector>{ + {-0.0060980, -0.0043035, -0.0014526}, + {-0.0131145, -0.0091957, -0.0030941}, + {0.3250767, 0.1693817, 0.0544761}, + {0.3966035, 0.1902806, 0.0595039}, + {0.3160838, 0.3251698, 0.1170630}, + {0.0632801, -0.2601739, -0.1192316}, + {0.0005540, -0.8435361, -0.3528318}, + {0.0003314, -0.1954845, -0.2200506}, + {-0.0001090, -0.0098797, 0.1508235}, + {-0.0000731, -0.0039405, -0.3779373}, + {0.0001360, 0.0075979, 1.3744354}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{36.707772, 28.320179, 11.601158, 9.232610, + 5.523683, 4.174027, 2.116605, 1.420277}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{{0.0012620}, + {0.0058734}, + {0.2972293}, + {0.2175363}, + {0.5157255}, + {0.0744064}, + {0.0030585}, + {-0.0001323}}, + std::vector{5}, std::vector{5})})}, + {38, + SlaterTypeAtom( + 38, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Sr + * + * Etot=-3131.373774334 Ekin=3131.373773565 + */ + SlaterTypeAtomicShell( + 0, + std::vector{55.832561, 47.667376, 39.546125, 27.408289, + 19.326156, 16.505756, + 10.753302, 7.969094, 5.847222, 2.227859, + 2.221386, + 1.397258, + 0.872953, + 0.870502}, + std::vector{2, 3, 1, 4, 4, 2, 2, 3, 3, 4, 2, 3, 2, 3}, + std::vector>{ + {-0.0227814, -0.0465249, -0.0229133, -0.0085312, + 0.0026139}, + {-0.0376329, -0.0678614, -0.0336902, -0.0126028, + 0.0038666}, + {-0.9292809, -0.2938839, -0.1200758, -0.0426714, + 0.0129467}, + {0.0344681, 0.1360559, 0.0798547, 0.0303344, -0.0093209}, + {0.0204385, 0.1105562, 0.1844267, 0.0850966, -0.0272066}, + {-0.0747146, 0.7693705, 0.4486027, 0.1843671, -0.0582265}, + {-0.0003537, 0.0992302, -0.1112054, -0.1152506, 0.0433539}, + {0.0000066, -0.0042587, -0.9110756, -0.3672756, 0.1109758}, + {0.0000602, 0.0020136, -0.2219798, -0.5449302, 0.2139755}, + {0.0000463, 0.0004976, -0.0019591, -0.0201191, -0.1659523}, + {-0.0000540, -0.0007326, 0.0002874, 1.3925711, -0.7394497}, + {-0.0001193, -0.0010397, 0.0041917, 0.0276140, -0.6255936}, + {0.0001410, 0.0011764, -0.0046894, -0.0225586, 1.5277797}, + {-0.0000467, -0.0003833, 0.0015364, 0.0078800, 0.3609472}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{62.275951, 49.890204, 28.352566, 22.968318, + 16.945207, 12.578046, 7.939440, 5.763893, + 2.759686, 1.753375, 0.870502}, + std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0041086, 0.0025912, -0.0009746}, + {-0.0100489, 0.0063353, -0.0024031}, + {0.3278177, -0.1427271, 0.0460990}, + {0.3928178, -0.1495711, 0.0427462}, + {0.3361405, -0.2591225, 0.0989934}, + {0.0431626, 0.1256248, -0.0752467}, + {0.0018287, 0.7116426, -0.2281066}, + {0.0001582, 0.3392404, -0.3666722}, + {-0.0000027, 0.0052204, 0.2910393}, + {-0.0000069, -0.0020713, 0.8969169}, + {0.0000017, 0.0001151, 0.0063026}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{37.420815, 28.965002, 11.860054, 9.326124, + 5.605752, 4.182849, 1.987580, 0.870502}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{{0.0013332}, + {0.0060384}, + {0.3194722}, + {0.2456156}, + {0.4865553}, + {0.0502173}, + {0.0004941}, + {0.0000263}}, + std::vector{5}, std::vector{5})})}, + {39, + SlaterTypeAtom( + 39, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Y + * + * Etot=-3331.472879932 Ekin=3331.472882755 + */ + SlaterTypeAtomicShell( + 0, + std::vector{56.850413, 48.677772, 40.477134, 28.229729, + 20.177540, 17.391445, + 11.900211, 8.437033, 6.331381, 2.484842, + 1.991798, + 1.509806, + 0.942943, + 0.933328}, + std::vector{2, 3, 1, 4, 4, 2, 2, 3, 3, 4, 2, 3, 2, 3}, + std::vector>{ + {-0.0214884, -0.0477543, -0.0236554, -0.0093144, + 0.0030329}, + {-0.0352149, -0.0680503, -0.0340262, -0.0135219, + 0.0043603}, + {-0.9333391, -0.2958660, -0.1219242, -0.0453106, + 0.0147250}, + {0.0311292, 0.1358306, 0.0778374, 0.0308867, -0.0104084}, + {0.0165528, 0.1239226, 0.1783849, 0.0905461, -0.0296629}, + {-0.0680055, 0.7123916, 0.4007809, 0.1833170, -0.0600751}, + {0.0005046, 0.1465357, -0.0176739, -0.0893701, 0.0326458}, + {-0.0002484, -0.0028644, -0.8804742, -0.3342446, + 0.1099516}, + {0.0001904, 0.0017995, -0.2863184, -0.5835241, 0.2325300}, + {0.0001119, 0.0006201, 0.0010634, -0.4790062, 0.0354291}, + {-0.0001277, -0.0008343, -0.0038571, 1.7897552, + -1.0313357}, + {-0.0001698, -0.0007143, 0.0006576, -0.0569498, + -0.3966628}, + {0.0002001, 0.0008217, -0.0007022, 0.0252259, 1.5611187}, + {-0.0000646, -0.0002622, 0.0002222, -0.0060161, + 0.2140588}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{63.029145, 50.693725, 28.596183, 23.345978, + 17.498579, 13.559960, 8.327672, 6.071610, + 2.892623, 1.902480, 0.933328}, + std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0035942, 0.0024085, -0.0009643}, + {-0.0087501, 0.0057996, -0.0023296}, + {0.3391940, -0.1491701, 0.0510478}, + {0.3904208, -0.1479511, 0.0443389}, + {0.3104795, -0.2619028, 0.1097234}, + {0.0558290, 0.1089825, -0.0731069}, + {0.0025633, 0.7145623, -0.2422726}, + {0.0000103, 0.3564577, -0.3924729}, + {0.0000012, 0.0059664, 0.4418484}, + {-0.0000070, -0.0030149, 0.7611566}, + {0.0000019, 0.0001170, 0.0074626}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{38.369940, 29.841335, 12.267012, 9.649812, + 5.936284, 4.571744, 2.228486, 0.933328}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector>{{0.0013296}, + {0.0058586}, + {0.3227327}, + {0.2443064}, + {0.4775446}, + {0.0523989}, + {0.0007909}, + {-0.0000252}}, + std::vector{5}, std::vector{5})})}, + {40, + SlaterTypeAtom( + 40, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Zr + * + * Etot=-3538.809302333 Ekin=3538.809299988 + */ + SlaterTypeAtomicShell( + 0, + std::vector{58.988353, 50.489673, 41.797820, 29.344692, + 20.990474, 18.163822, + 12.343777, 8.654904, 6.409740, 2.637269, + 2.558706, + 1.619432, + 0.942882, + 0.942815}, + std::vector{2, 3, 1, 4, 4, 2, 2, 3, 3, 4, 2, 3, 2, 3}, + std::vector>{ + {-0.0249146, -0.0476167, -0.0235945, -0.0094099, + 0.0029843}, + {-0.0393088, -0.0679106, -0.0340347, -0.0136630, + 0.0043363}, + {-0.9241489, -0.2936026, -0.1219059, -0.0460527, + 0.0144250}, + {0.0346627, 0.1421329, 0.0791711, 0.0319456, -0.0101868}, + {0.0181514, 0.1466750, 0.1844239, 0.0923889, -0.0307207}, + {-0.0755356, 0.6682452, 0.3697017, 0.1704706, -0.0565352}, + {0.0002656, 0.1625641, 0.0167871, -0.0781160, 0.0345710}, + {-0.0002278, -0.0035853, -0.9371970, -0.4014439, + 0.1265748}, + {0.0002029, 0.0021286, -0.2392804, -0.6471225, 0.2632379}, + {0.0000935, 0.0005251, -0.0017611, -0.0066072, -0.1537336}, + {-0.0001097, -0.0008104, -0.0004017, 1.4622462, + -0.7747059}, + {-0.0001487, -0.0006983, 0.0023738, 0.0251332, -0.4844275}, + {0.0001551, 0.0006943, -0.0023132, -0.0183385, 1.5531235}, + {-0.0000570, -0.0002534, 0.0008540, 0.0047692, 0.1657494}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{64.011332, 51.677914, 29.333676, 23.977773, + 18.149720, 14.407147, 8.665279, 6.373664, + 3.175024, 1.990389, 0.942815}, + std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0037754, 0.0025808, -0.0010762}, + {-0.0089619, 0.0060609, -0.0025367}, + {0.3411613, -0.1518465, 0.0530951}, + {0.3880556, -0.1461293, 0.0432763}, + {0.2958210, -0.2646858, 0.1174702}, + {0.0703046, 0.0954824, -0.0734511}, + {0.0030787, 0.7185904, -0.2442064}, + {-0.0001458, 0.3632938, -0.4256628}, + {0.0000138, 0.0057285, 0.3825252}, + {-0.0000272, -0.0018345, 0.8412707}, + {0.0000020, 0.0001171, 0.0055847}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{39.278830, 31.447784, 19.678245, 12.159796, + 10.898047, 8.338689, 5.968890, 3.563894, + 2.122982, 1.322001, 0.942815}, + std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, + std::vector>{{0.0024778, -0.0005023}, + {0.0092284, -0.0018692}, + {0.0252233, -0.0039917}, + {0.3525257, -0.0979810}, + {0.1835480, -0.0437676}, + {0.3667411, -0.1032314}, + {0.1714300, -0.1068578}, + {0.0192532, 0.1772681}, + {-0.0004612, 0.4789263}, + {0.0003320, 0.4839674}, + {-0.0000739, 0.0285444}}, + std::vector{5, 2}, std::vector{5, 0})})}, + {41, + SlaterTypeAtom( + 41, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Nb + * + * Etot=-3753.389511414 Ekin=3753.389509791 + */ + SlaterTypeAtomicShell( + 0, + std::vector{70.434246, 62.938555, 53.062101, 48.279886, + 24.843872, 22.087857, + 14.193982, 9.738431, 8.235779, 7.847702, + 5.162961, + 3.580662, + 2.594787, + 1.040300}, + std::vector{2, 3, 1, 3, 3, 4, 4, 3, 4, 1, 3, 3, 3, 2}, + std::vector>{ + {0.1290034, -0.0704899, 0.0324561, -0.0126018}, + {0.1178289, -0.0628696, 0.0286478, -0.0111344}, + {0.6692351, -0.2534954, 0.1100880, -0.0423697}, + {0.1513710, -0.1021364, 0.0497600, -0.0194048}, + {-0.0030752, 0.4544683, -0.2405728, 0.0928315}, + {-0.0079037, 0.1296247, -0.1750770, 0.0729329}, + {-0.0065843, -0.0879710, -0.0530059, -0.0189565}, + {-0.0026120, -0.1309517, 1.0722493, -0.4519600}, + {-0.0007804, -0.0027199, 0.3029841, -0.3984411}, + {0.0247742, 0.7029101, -0.3657820, 0.1444695}, + {0.0003054, -0.0004198, 0.0265299, 0.0987393}, + {-0.0001080, 0.0000481, -0.0001361, 0.8270712}, + {0.0000307, -0.0000444, 0.0008765, 0.3623462}, + {-0.0000025, 0.0000026, -0.0000137, 0.0013187}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{65.199713, 52.729978, 29.992350, 24.612792, + 18.951711, 15.376183, + 9.020173, 6.686836, 3.457967, 2.063821, + 1.040300}, + std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0037213, 0.0026759, -0.0011827}, + {-0.0087380, 0.0062071, -0.0027560}, + {0.3438854, -0.1550368, 0.0554267}, + {0.3806738, -0.1400630, 0.0397553}, + {0.2723413, -0.2628129, 0.1252819}, + {0.0969914, 0.0735162, -0.0705262}, + {0.0037839, 0.7184633, -0.2424240}, + {-0.0003819, 0.3749154, -0.4528530}, + {0.0000462, 0.0060668, 0.3691760}, + {-0.0000594, -0.0011629, 0.8678025}, + {0.0000045, 0.0001696, 0.0062725}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{40.650074, 32.437413, 20.078925, 12.080830, + 10.464042, 8.390534, 6.101120, 3.367428, + 2.075086, 1.323833, 1.040300}, + std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, + std::vector>{ + {0.0025565, -0.0005228}, + {0.0098231, -0.0020073}, + {0.0290402, -0.0046669}, + {0.3991230, -0.1137232}, + {0.2007647, -0.0412890}, + {0.3207356, -0.1067723}, + {0.1514425, -0.0794418}, + {0.0105147, 0.2495784}, + {-0.0005552, 0.4717170}, + {0.0003321, 0.3803110}, + {-0.0000832, 0.0671058}}, + std::vector{5, 4}, std::vector{5, 0})})}, + {42, + SlaterTypeAtom( + 42, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Mo + * + * Etot=-3975.333700239 Ekin=3975.333703157 + */ + SlaterTypeAtomicShell( + 0, + std::vector{70.316851, 64.120950, 63.625487, 49.808698, + 34.252894, 29.656433, 17.266950, + 11.512370, 9.035370, 8.397517, 7.658879, + 3.832086, + 2.741544, + 1.104770}, + std::vector{2, 3, 1, 3, 3, 4, 2, 3, 3, 4, 3, 3, 3, 2}, + std::vector>{ + {0.2428114, 0.1075843, 0.0559522, -0.0232348}, + {0.1669316, 0.0734835, 0.0381921, -0.0158374}, + {0.5297067, 0.1689908, 0.0711541, -0.0277235}, + {0.1580516, 0.1128272, 0.0697926, -0.0302564}, + {0.0079361, 0.0092148, 0.0972063, -0.0516256}, + {-0.0002918, -0.0919812, 0.0153991, -0.0158612}, + {-0.0000888, -1.0075960, -0.7804026, 0.3519734}, + {0.0002968, -0.0382176, 0.0482299, -0.1126817}, + {0.0010566, -0.0127073, 0.1961093, -1.0471199}, + {0.0015077, -0.0368389, -0.6079659, -0.8304720}, + {-0.0027904, 0.0632866, 1.5213946, 1.1652563}, + {0.0000216, -0.0000940, 0.0036936, 0.8502204}, + {-0.0000066, 0.0000671, 0.0003928, 0.3948471}, + {0.0000007, -0.0000048, 0.0000160, 0.0015481}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{67.334203, 54.308953, 30.593445, 25.228887, + 20.008098, 16.554814, 9.387916, 6.998049, + 3.663438, 2.173314, 1.104770}, + std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0032884, 0.0025950, -0.0012358}, + {-0.0078800, 0.0061310, -0.0029311}, + {0.3463326, -0.1583131, 0.0582957}, + {0.3724033, -0.1291347, 0.0330569}, + {0.2227741, -0.2498777, 0.1324464}, + {0.1494521, 0.0363409, -0.0622980}, + {0.0052286, 0.7165948, -0.2454491}, + {-0.0009241, 0.3887461, -0.4794905}, + {0.0001639, 0.0067935, 0.3803921}, + {-0.0001437, -0.0012075, 0.8696801}, + {0.0000154, 0.0001964, 0.0067032}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{41.841533, 33.283867, 20.477569, 12.828420, + 10.862802, 8.442859, 6.230335, 3.541145, + 2.200444, 1.415655, 1.104770}, + std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, + std::vector>{{0.0023119, -0.0004590}, + {0.0090703, -0.0017933}, + {0.0251736, -0.0031474}, + {0.3791761, -0.1168373}, + {0.2660570, -0.0629910}, + {0.3089784, -0.1175010}, + {0.1226452, -0.0716590}, + {0.0084224, 0.2787089}, + {-0.0003599, 0.4872541}, + {0.0001642, 0.3562264}, + {-0.0000602, 0.0533408}}, + std::vector{5, 5}, std::vector{5, 0})})}, + {43, + SlaterTypeAtom( + 43, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Tc + * + * Etot=-4204.594355021 Ekin=4204.59434964 + */ + SlaterTypeAtomicShell( + 0, + std::vector{63.459187, 54.494318, 44.883169, 32.396317, + 23.922921, 21.266159, + 15.024147, 9.711884, 7.457529, 3.319045, + 2.782002, + 1.967616, + 1.010253, + 1.009785}, + std::vector{2, 3, 1, 4, 4, 2, 2, 3, 3, 4, 2, 3, 2, 3}, + std::vector>{ + {0.0236719, -0.0483387, 0.0236122, -0.0102169, 0.0032264}, + {0.0362553, -0.0668604, 0.0331445, -0.0145461, 0.0045900}, + {0.9264112, -0.2961286, 0.1255338, -0.0501783, 0.0155741}, + {-0.0307091, 0.1372237, -0.0679702, 0.0287014, -0.0091541}, + {-0.0117065, 0.1717360, -0.1497605, 0.0880150, -0.0293672}, + {0.0691396, 0.4551932, -0.1821582, 0.1139048, -0.0391077}, + {-0.0016270, 0.3565580, -0.2921268, 0.0238320, 0.0022333}, + {0.0004401, -0.0011032, 0.9120836, -0.3681955, 0.1114915}, + {-0.0003527, 0.0016908, 0.3013310, -0.7526050, 0.2950714}, + {-0.0001386, 0.0005443, -0.0025622, -0.1628207, + -0.0070789}, + {0.0001768, -0.0008705, 0.0082201, 1.6233489, -0.7981527}, + {0.0000923, -0.0002815, 0.0004739, 0.0052523, -0.3499030}, + {-0.0000792, 0.0002209, -0.0003649, -0.0055635, 1.4187924}, + {0.0000334, -0.0000989, 0.0001441, -0.0001872, 0.0752041}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{67.772730, 55.044142, 31.433532, 25.888684, + 22.027894, 17.679727, 9.789992, 7.317539, + 3.784492, 2.316428, 1.009785}, + std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0040050, 0.0032859, -0.0016951}, + {-0.0091336, 0.0073964, -0.0038277}, + {0.3484572, -0.1625861, 0.0626702}, + {0.3512090, -0.0962222, 0.0112120}, + {0.1627990, -0.2176192, 0.1316264}, + {0.2293541, -0.0440209, -0.0287739}, + {0.0059663, 0.7081094, -0.2503335}, + {-0.0010867, 0.4107727, -0.5074785}, + {0.0001524, 0.0073977, 0.4202982}, + {-0.0001351, -0.0016141, 0.8439390}, + {0.0000102, 0.0001247, 0.0045077}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{43.402296, 34.449464, 21.222767, 13.210700, + 11.054045, 8.765156, 6.597644, 3.852519, + 2.437104, 1.563023, 1.009785}, + std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, + std::vector>{{0.0021140, -0.0004487}, + {0.0084309, -0.0017880}, + {0.0224561, -0.0027313}, + {0.3910834, -0.1324984}, + {0.2796358, -0.0728155}, + {0.2781394, -0.1238812}, + {0.1264591, -0.0826318}, + {0.0094279, 0.2762275}, + {-0.0002445, 0.5334157}, + {0.0000699, 0.3622873}, + {-0.0000092, 0.0072198}}, + std::vector{5, 5}, std::vector{5, 0})})}, + {44, + SlaterTypeAtom( + 44, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ru + * + * Etot=-4441.321952305 Ekin=4441.321950672 + */ + SlaterTypeAtomicShell( + 0, + std::vector{69.167117, 62.279945, 58.825221, 47.281849, + 32.223937, 24.884214, 19.006287, 16.362574, + 11.204522, 11.202035, 8.027154, 4.223517, + 2.734310, 1.167416}, + std::vector{2, 3, 1, 3, 3, 4, 2, 4, 3, 4, 3, 3, 2, 2}, + std::vector>{ + {0.1791679, 0.1232829, 0.0542101, -0.0206093}, + {0.1480122, 0.1019294, 0.0446273, -0.0170118}, + {0.6392339, 0.2047137, 0.0872987, -0.0350962}, + {0.0968192, 0.1686445, 0.0775141, -0.0283774}, + {-0.1003045, 0.2730322, 0.0836706, -0.0232034}, + {-0.0723659, 0.1754813, -0.0487716, 0.0207137}, + {0.1736176, -1.6089906, -0.7274971, 0.2561544}, + {-0.0118142, -0.0191037, -0.0568524, -0.0968665}, + {0.0115280, -0.0050933, 0.5378679, 0.0446249}, + {-0.0048459, 0.0008659, 0.2447690, -0.2330848}, + {0.0006163, -0.0001650, 0.4602255, -0.6621862}, + {-0.0000265, 0.0001837, 0.0056119, 0.5327631}, + {0.0000143, -0.0000222, 0.0002202, 0.8273787}, + {-0.0000006, 0.0000029, 0.0000512, 0.0014500}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{69.428903, 56.654105, 32.958018, 27.420208, + 23.034579, 18.098323, 10.126508, 7.633018, + 4.046388, 2.387330, 1.167416}, + std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0045575, 0.0036738, -0.0019418}, + {-0.0099379, 0.0079666, -0.0042299}, + {0.3326425, -0.1570746, 0.0615651}, + {0.2991799, -0.0846934, 0.0103489}, + {0.2394590, -0.2252312, 0.1271941}, + {0.2232088, -0.0648898, -0.0160576}, + {0.0058703, 0.7031403, -0.2431654}, + {-0.0011210, 0.4205376, -0.5306555}, + {0.0001290, 0.0084384, 0.4079783}, + {-0.0001297, -0.0013621, 0.8641498}, + {0.0000105, 0.0002325, 0.0068259}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{43.919269, 35.195776, 21.834796, 13.398607, + 11.367159, 9.051785, 6.719894, 3.829794, + 2.413988, 1.540748, 1.167416}, + std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, + std::vector>{{0.0024453, -0.0005226}, + {0.0091216, -0.0019431}, + {0.0274107, -0.0039495}, + {0.4012721, -0.1363980}, + {0.2630635, -0.0608944}, + {0.2932569, -0.1420706}, + {0.1116493, -0.0548364}, + {0.0059421, 0.3354492}, + {0.0003510, 0.4785517}, + {0.0001443, 0.3262991}, + {0.0000460, 0.0456467}}, + std::vector{5, 5}, std::vector{5, 2})})}, + {45, + SlaterTypeAtom( + 45, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Rh + * + * Etot=-4685.664166697 Ekin=4685.664162208 + */ + SlaterTypeAtomicShell( + 0, + std::vector{75.823917, 67.136931, 59.033655, 44.128347, + 32.577254, 26.722176, 26.701689, 19.404845, + 10.124838, 7.383255, 7.377173, 4.176825, + 3.009481, 1.204957}, + std::vector{2, 3, 1, 4, 2, 2, 3, 3, 3, 3, 4, 3, 3, 2}, + std::vector>{ + {0.1071012, -0.0449481, 0.0209247, -0.0092449}, + {0.1086305, -0.0449612, 0.0207145, -0.0089484}, + {0.6578003, -0.2110404, 0.0905210, -0.0368527}, + {-0.0853189, 0.0640321, -0.0372273, 0.0202779}, + {0.4541279, -0.0045013, -0.2116931, 0.1937841}, + {-0.2336741, -0.0130796, 0.3338979, -0.3027790}, + {0.0498724, 0.6072363, -0.4445570, 0.2620081}, + {-0.0012238, 0.3892791, -0.3220519, 0.1230201}, + {0.0000119, 0.0104256, 1.0094401, -0.2871978}, + {-0.0000255, -0.0065134, 0.2256024, -0.8202565}, + {0.0000114, 0.0026522, -0.0193837, 0.3925951}, + {0.0000037, -0.0003493, 0.0028580, 0.8845411}, + {-0.0000007, 0.0000600, 0.0005811, 0.3109005}, + {0.0000001, -0.0000057, 0.0000010, 0.0011770}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{71.413902, 58.292587, 33.909267, 28.554803, + 24.386089, 18.626594, 10.451995, 7.915398, + 4.257851, 2.495199, 1.204957}, + std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0046486, 0.0037822, -0.0020453}, + {-0.0101311, 0.0081678, -0.0044258}, + {0.3298160, -0.1572347, 0.0627652}, + {0.2440335, -0.0585198, -0.0003663}, + {0.2846288, -0.2344154, 0.1288607}, + {0.2367650, -0.0921999, -0.0002297}, + {0.0049117, 0.7075393, -0.2478958}, + {-0.0006557, 0.4221176, -0.5507291}, + {-0.0000520, 0.0088603, 0.4114183}, + {-0.0000224, -0.0011526, 0.8739274}, + {-0.0000047, 0.0002251, 0.0069339}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{45.122514, 36.167790, 22.243792, 13.619067, + 11.800818, 9.470982, 6.973715, 3.912689, + 2.482661, 1.589713, 1.204957}, + std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, + std::vector>{{0.0027216, -0.0005770}, + {0.0101854, -0.0021640}, + {0.0352336, -0.0051951}, + {0.4024365, -0.1456529}, + {0.2370888, -0.0459645}, + {0.3083209, -0.1634305}, + {0.1108499, -0.0402472}, + {0.0045969, 0.3670030}, + {0.0007399, 0.4704867}, + {0.0000766, 0.3057563}, + {0.0001085, 0.0377505}}, + std::vector{5, 5}, std::vector{5, 3})})}, + {46, + SlaterTypeAtom( + 46, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Pd + * + * Etot=-4937.675923704 Ekin=4937.675927723 + */ + SlaterTypeAtomicShell( + 0, + std::vector{77.029845, 69.840091, 65.668391, 54.310004, + 38.997941, 32.710801, 19.272829, 18.835602, + 13.463015, 12.999127, 8.737583, 4.594464, + 2.953575, 1.242716}, + std::vector{2, 3, 1, 3, 3, 4, 2, 4, 3, 4, 3, 3, 2, 2}, + std::vector>{ + {0.2018204, -0.0970988, 0.0500081, -0.0214682}, + {0.1537354, -0.0726376, 0.0375038, -0.0160120}, + {0.5795954, -0.1862663, 0.0803352, -0.0330746}, + {0.1546098, -0.1141952, 0.0639958, -0.0282879}, + {0.0067230, -0.0228669, 0.0791030, -0.0420370}, + {0.0027647, 0.0825778, 0.0245298, -0.0243930}, + {-0.0033387, 1.0300181, -0.7038575, 0.3099391}, + {0.0033351, 0.0115603, 0.1983130, -0.1549859}, + {-0.0043117, 0.0188292, -0.1920318, 0.2187004}, + {0.0016088, -0.0026725, 0.5880246, -0.2442546}, + {-0.0002634, 0.0004227, 0.5696696, -0.8014019}, + {0.0000391, -0.0002288, 0.0067751, 0.5353046}, + {-0.0000210, 0.0000387, 0.0001840, 0.8457249}, + {0.0000013, -0.0000040, 0.0000600, 0.0016595}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{67.203163, 56.595033, 35.847961, 31.249077, + 26.841348, 19.603644, 10.803310, 8.224438, + 4.449596, 2.601753, 1.242716}, + std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0103460, 0.0094480, -0.0056890}, + {-0.0177789, 0.0162023, -0.0097711}, + {0.3264580, -0.1689295, 0.0740768}, + {0.0987869, 0.0176015, -0.0363091}, + {0.3963705, -0.2734691, 0.1456666}, + {0.2860596, -0.1405867, 0.0242189}, + {0.0073168, 0.7019128, -0.2483983}, + {-0.0017500, 0.4334627, -0.5705612}, + {0.0001995, 0.0097966, 0.4142719}, + {-0.0001796, -0.0012499, 0.8796408}, + {0.0000143, 0.0002474, 0.0074480}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{46.454482, 37.217129, 22.854553, 14.037836, + 11.992854, 9.829564, 7.410295, 4.055826, + 2.560909, 1.630550, 1.242716}, + std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, + std::vector>{{0.0025833, -0.0005500}, + {0.0097341, -0.0020708}, + {0.0335069, -0.0047590}, + {0.4078367, -0.1523392}, + {0.2570812, -0.0490615}, + {0.2709085, -0.1660975}, + {0.1207242, -0.0360650}, + {0.0067498, 0.3893690}, + {0.0002826, 0.4753941}, + {0.0005217, 0.2870992}, + {-0.0000039, 0.0292005}}, + std::vector{5, 5}, std::vector{5, 4})})}, + {47, + SlaterTypeAtom( + 47, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ag + * + * Etot=-5197.48132816 Ekin=5197.481329747 + */ + SlaterTypeAtomicShell( + 0, + std::vector{96.205766, 92.007782, 69.316325, 58.276640, + 37.009771, 31.058364, 25.210376, 20.931374, + 12.923312, 12.019269, 7.600018, 3.561582, + 2.418015, 1.284773}, + std::vector{1, 2, 2, 3, 4, 4, 2, 3, 3, 4, 2, 2, 1, 2}, + std::vector>{ + {-0.3376442, 0.1086918, 0.0471120, -0.0222314}, + {-0.0857809, 0.0268566, 0.0117398, -0.0055849}, + {-0.5008874, 0.2053896, 0.0909734, -0.0431802}, + {-0.1699084, 0.1182025, 0.0557643, -0.0271832}, + {0.0127512, -0.0504422, -0.0130550, 0.0033385}, + {0.0096268, -0.1351971, -0.0811930, 0.0420014}, + {-0.0472836, -0.5191002, -0.2828634, 0.1416154}, + {0.0025700, -0.4343667, -0.4314174, 0.2702443}, + {-0.0003137, -0.0159702, 0.2386286, 0.3210625}, + {0.0002702, 0.0023666, 0.4161500, -0.1154766}, + {-0.0001834, -0.0002726, 0.6169098, -1.7400495}, + {0.0000255, 0.0002857, 0.0022902, 1.0643406}, + {-0.0000268, -0.0001337, 0.0022665, 0.6623517}, + {0.0000007, 0.0000029, -0.0000292, 0.0000744}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{46.559221, 41.455427, 35.819990, 23.244138, + 19.003003, 10.859053, 8.310115, 4.850725, + 3.372303, 2.438419, 1.284773}, + std::vector{2, 3, 4, 2, 3, 3, 3, 2, 2, 2, 2}, + std::vector>{ + {0.0097705, 0.0394441, -0.0279194}, + {0.0359924, 0.0790464, -0.0544000}, + {0.0397502, 0.0725368, -0.0497524}, + {-0.9205467, -0.6129768, 0.3012743}, + {-0.1879899, -0.0734110, -0.0221252}, + {-0.0026539, 0.7816821, -0.3215567}, + {-0.0004771, 0.3350763, -0.6653775}, + {0.0008558, 0.0213847, 0.0392216}, + {-0.0003739, -0.0005927, 0.9617731}, + {0.0001694, 0.0011472, 0.4334011}, + {-0.0000112, -0.0000017, 0.0027405}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{47.563072, 38.124644, 23.402528, 14.295548, + 12.300093, 10.273766, 7.691333, 4.178313, + 2.645050, 1.700613, 1.284773}, + std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, + std::vector>{{0.0026889, -0.0005740}, + {0.0100888, -0.0021493}, + {0.0361618, -0.0052381}, + {0.4167390, -0.1608625}, + {0.2373092, -0.0337440}, + {0.2746241, -0.1832996}, + {0.1236067, -0.0286646}, + {0.0050200, 0.4128593}, + {0.0000264, 0.4652739}, + {-0.0000600, 0.2726433}, + {0.0000366, 0.0285072}}, + std::vector{5, 5}, std::vector{5, 5})})}, + {48, + SlaterTypeAtom( + 48, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Cd + * + * Etot=-5464.878604577 Ekin=5464.878604622 + */ + SlaterTypeAtomicShell( + 0, + std::vector{83.241314, 74.097257, 57.013483, 56.271343, + 37.173267, 35.081552, 20.121467, 13.161690, + 10.128010, 6.928708, 3.638910, 2.408334, + 1.385266, 1.047220}, + std::vector{2, 3, 1, 3, 3, 4, 2, 4, 4, 1, 2, 2, 1, 2}, + std::vector>{ + {-0.0811541, 0.0570071, 0.0236004, -0.0055631, 0.0008701}, + {-0.0773673, 0.0527000, 0.0212958, -0.0051236, 0.0008094}, + {-0.7640362, 0.2488285, 0.0759775, -0.0159578, 0.0022237}, + {-0.1286896, 0.1089940, 0.0499728, -0.0119079, 0.0019371}, + {-0.0079223, 0.0371403, 0.0798285, -0.0298952, 0.0068381}, + {0.0018591, -0.0866111, -0.0014448, -0.0071460, 0.0030443}, + {-0.0009174, -1.0207322, -1.0684982, 0.6089006, + -0.1830231}, + {-0.0000772, 0.0083822, 0.5290895, -0.3085116, 0.0890768}, + {-0.0000735, 0.0099951, 0.1788734, -0.4956554, 0.1813758}, + {0.0004519, -0.0590514, 0.7400275, -0.6916589, 0.2924009}, + {-0.0000123, 0.0011059, 0.0060670, 1.4790337, -0.3264096}, + {0.0000082, -0.0008453, -0.0009327, 0.0869634, -0.0459377}, + {-0.0000055, 0.0005878, 0.0005805, -0.0105546, -0.6097235}, + {0.0000006, -0.0000643, -0.0000650, 0.0012931, 1.4029963}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{45.590143, 40.452978, 35.227058, 24.560040, + 18.494253, 13.375523, 12.492308, 7.727315, + 3.469794, 2.496341, 1.047220}, + std::vector{2, 3, 4, 2, 3, 3, 4, 2, 2, 2, 2}, + std::vector>{ + {0.0930886, 0.1233108, -0.0816099}, + {0.1822696, 0.2239033, -0.1466644}, + {0.1367408, 0.1667356, -0.1090997}, + {-1.2344683, -0.9822888, 0.5897455}, + {-0.1942605, -0.1244708, 0.0959116}, + {0.0258144, 0.1402810, 0.2344330}, + {-0.0121504, 0.2932974, -0.0489109}, + {0.0049171, 0.7745982, -1.2885544}, + {-0.0001556, 0.0050509, 1.0973628}, + {0.0001252, -0.0001734, 0.3406406}, + {-0.0000083, 0.0000184, 0.0009110}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{48.197499, 38.917760, 23.971606, 14.574248, + 12.816805, 10.561976, 7.894193, 4.252198, + 2.707643, 1.782312, 1.047220}, + std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, + std::vector>{{0.0030242, -0.0006672}, + {0.0107823, -0.0023771}, + {0.0418654, -0.0065555}, + {0.4139823, -0.1724647}, + {0.2229933, -0.0268978}, + {0.2944709, -0.2084554}, + {0.1127872, -0.0079414}, + {0.0048100, 0.4528905}, + {-0.0003696, 0.4862047}, + {0.0001149, 0.2195409}, + {-0.0000185, 0.0012032}}, + std::vector{5, 5}, std::vector{5, 5})})}, + {49, + SlaterTypeAtom( + 49, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for In + * + * Etot=-5739.978386638 Ekin=5739.978378069 + */ + SlaterTypeAtomicShell( + 0, + std::vector{83.933502, 62.707779, 51.070721, 37.358361, + 23.825100, 23.806004, 16.775088, 13.128081, + 11.146827, 9.114307, 3.788603, 2.378645, + 1.102125, 1.101866}, + std::vector{1, 3, 1, 4, 3, 2, 3, 4, 2, 3, 2, 2, 2, 3}, + std::vector>{ + {0.0225622, 0.0424295, -0.0185522, 0.0078652, -0.0022556}, + {-0.0251208, -0.0419670, 0.0188962, -0.0081027, 0.0023498}, + {-0.9772211, -0.3896011, 0.1705401, -0.0728895, 0.0209596}, + {0.0289174, 0.0977759, -0.0316202, 0.0111993, -0.0028375}, + {0.0272873, 0.4128459, -0.4535252, 0.1839230, -0.0463873}, + {-0.0789229, 0.5572575, -0.3896646, 0.0450938, 0.0162177}, + {0.0042432, 0.2019082, -0.4212742, -0.2835875, 0.1976860}, + {0.0033340, 0.0475135, 0.3027331, -0.3817589, 0.1802430}, + {-0.0093935, -0.1836872, 1.0506147, 0.2480278, -0.2569267}, + {-0.0004269, 0.0003397, 0.3833309, -0.8810597, 0.2946737}, + {0.0000701, -0.0001917, 0.0068814, 1.5508642, -0.5107810}, + {-0.0000366, 0.0000283, -0.0006935, 0.0521135, -0.4003841}, + {0.0000178, -0.0000112, 0.0002494, -0.0045131, 1.3109940}, + {-0.0000095, 0.0000058, -0.0001245, 0.0020230, + -0.0268250}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{47.152308, 42.226582, 37.027541, 25.782094, + 20.071104, 12.947974, 12.066104, 8.031651, + 3.549498, 2.552364, 1.101866}, + std::vector{2, 3, 4, 2, 3, 4, 3, 2, 2, 2, 2}, + std::vector>{ + {-0.0909388, 0.1064506, -0.0694211}, + {-0.1650134, 0.1820539, -0.1176530}, + {-0.1196953, 0.1331028, -0.0861515}, + {1.1571852, -0.8648120, 0.5183644}, + {0.2275821, -0.1736606, 0.1336756}, + {0.0108207, 0.2171920, -0.2111248}, + {-0.0116668, 0.1747361, 0.4518188}, + {-0.0024982, 0.8160347, -1.3879291}, + {-0.0000042, 0.0064137, 1.2035959}, + {-0.0000557, -0.0009129, 0.2463270}, + {0.0000044, 0.0000457, 0.0015249}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{49.554320, 39.895199, 24.386414, 14.997417, + 13.047140, 10.875056, 8.197538, 4.314403, + 2.790643, 1.906550, 1.101866}, + std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, + std::vector>{{0.0029839, -0.0006588}, + {0.0109443, -0.0024032}, + {0.0435709, -0.0065789}, + {0.4111140, -0.1815204}, + {0.2482600, -0.0281663}, + {0.2657584, -0.2247243}, + {0.1166268, 0.0103087}, + {0.0037044, 0.4968198}, + {-0.0001117, 0.4819633}, + {-0.0000237, 0.1642165}, + {0.0000110, 0.0004534}}, + std::vector{5, 5}, std::vector{5, 5})})}, + {50, + SlaterTypeAtom( + 50, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Sn + * + * Etot=-6022.678320408 Ekin=6022.678328054 + */ + SlaterTypeAtomicShell( + 0, + std::vector{89.536877, 64.885326, 51.871742, 28.332819, + 27.174333, 24.996281, 14.533367, 14.317933, + 10.981514, 5.369886, 3.998462, 3.184758, + 1.223362, 1.007489}, + std::vector{1, 3, 1, 4, 2, 3, 2, 4, 4, 4, 2, 3, 2, 3}, + std::vector>{ + {0.0124864, -0.0217228, -0.0111344, 0.0051986, -0.0015760}, + {-0.0182515, 0.0271544, 0.0144080, -0.0068176, 0.0020403}, + {-0.9646721, 0.3520699, 0.1584502, -0.0696419, 0.0214149}, + {-0.1045612, 0.3603999, 0.1049425, -0.0272050, 0.0088905}, + {-0.1091101, -0.1956369, -0.1765178, 0.1156790, + -0.0379069}, + {0.1912018, -1.1417618, -0.6738057, 0.3294724, -0.1060458}, + {-0.0205536, -0.1009394, 0.2762000, -0.3357313, 0.1219226}, + {0.0045282, 0.0077124, 0.6536666, -0.4194236, 0.1418838}, + {-0.0018319, -0.0020932, 0.3415724, -0.6369924, 0.2447101}, + {-0.0007609, -0.0008070, -0.0240446, 0.1425117, + -0.0369251}, + {0.0013557, 0.0016930, 0.0570387, 1.3447357, -0.6256212}, + {-0.0000141, -0.0000505, -0.0026985, 0.0582806, + -0.3312875}, + {-0.0000075, -0.0000009, 0.0002340, -0.0009480, 1.3114588}, + {0.0000030, 0.0000005, -0.0000763, 0.0003428, -0.0021416}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{87.582417, 54.009271, 36.503437, 27.647593, + 24.869429, 21.411776, 14.436127, 10.699225, + 4.605819, 4.331595, 3.215664, 2.035549, + 1.007489}, + std::vector{2, 4, 2, 4, 3, 4, 4, 4, 2, 3, 3, 3, 2}, + std::vector>{ + {0.0005289, 0.0004188, -0.0002057, 0.0000578}, + {-0.0067609, -0.0051880, 0.0025475, -0.0007482}, + {-0.3345510, -0.1548468, 0.0614795, -0.0155703}, + {0.3463708, 0.1291665, -0.0398031, 0.0083109}, + {-1.0190694, -0.4463481, 0.1508946, -0.0341119}, + {-0.0459361, 0.1510796, -0.1248136, 0.0397016}, + {-0.0046978, 0.6032523, -0.3717340, 0.1078247}, + {0.0009738, 0.3548783, -0.4784763, 0.1576803}, + {-0.0004984, 0.0469112, 0.5401031, -0.2588962}, + {0.0004422, -0.0150749, 0.6591199, -0.1324358}, + {-0.0001233, 0.0032913, 0.2173367, -0.3012657}, + {0.0000262, -0.0004414, 0.0043666, -0.1896492}, + {-0.0000057, 0.0000641, 0.0008529, 1.3245401}}, + std::vector{3, 3, 3, 1}, std::vector{3, 3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{51.597942, 41.349959, 25.387026, 15.528421, + 13.034799, 11.515254, 8.788639, 4.556394, + 2.990519, 2.048564, 1.007489}, + std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, + std::vector>{{0.0023891, -0.0005217}, + {0.0089931, -0.0019606}, + {0.0325409, -0.0040600}, + {0.4271672, -0.1926681}, + {0.2858794, -0.0125389}, + {0.1879003, -0.2408208}, + {0.1500725, -0.0101906}, + {0.0055094, 0.5000530}, + {-0.0006521, 0.5149736}, + {0.0001205, 0.1335755}, + {-0.0000102, 0.0002978}}, + std::vector{5, 5}, std::vector{5, 5})})}, + {51, + SlaterTypeAtom( + 51, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Sb + * + * Etot=-6313.165938302 Ekin=6313.165931418 + */ + SlaterTypeAtomicShell( + 0, + std::vector{91.510038, 66.158049, 52.818130, 28.908909, + 26.867097, 25.527436, 15.556395, 14.799417, + 11.405158, 5.658977, 4.195321, 3.487552, + 1.334874, 1.092702}, + std::vector{1, 3, 1, 4, 2, 3, 2, 4, 4, 4, 2, 3, 2, 3}, + std::vector>{ + {0.0116119, -0.0214418, -0.0109649, 0.0052125, -0.0016623}, + {-0.0173849, 0.0272206, 0.0143562, -0.0069221, 0.0021770}, + {-0.9654298, 0.3529747, 0.1593518, -0.0710107, 0.0230051}, + {-0.1028935, 0.3540776, 0.1042361, -0.0253196, 0.0087925}, + {-0.1132982, -0.2089693, -0.1949356, 0.1352329, + -0.0469837}, + {0.1989488, -1.1061964, -0.6559897, 0.3253140, -0.1106717}, + {-0.0234098, -0.1136923, 0.2567280, -0.3311350, 0.1267670}, + {0.0041248, 0.0054368, 0.6508623, -0.4201703, 0.1496132}, + {-0.0018054, -0.0019461, 0.3570156, -0.6425591, 0.2607673}, + {-0.0007638, -0.0008477, -0.0309854, 0.2119884, + -0.0498818}, + {0.0013815, 0.0017937, 0.0733090, 1.2468001, -0.6179784}, + {-0.0000274, -0.0000659, -0.0042461, 0.0778633, + -0.3961626}, + {-0.0000066, -0.0000040, 0.0002261, -0.0001673, 1.3445521}, + {0.0000026, 0.0000013, -0.0000733, 0.0001919, 0.0005651}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{89.334065, 55.165158, 37.295835, 28.116805, + 25.320500, 22.376940, 14.838804, 10.928259, + 4.786676, 4.370542, 3.125810, 1.380036, + 1.092702}, + std::vector{2, 4, 2, 4, 3, 4, 4, 4, 2, 3, 3, 3, 2}, + std::vector>{ + {0.0005603, 0.0004547, 0.0002303, 0.0000663}, + {-0.0069856, -0.0055788, -0.0028302, -0.0008089}, + {-0.3343640, -0.1557195, -0.0625881, -0.0172243}, + {0.3619419, 0.1264945, 0.0348453, 0.0084699}, + {-1.0308796, -0.4508831, -0.1507849, -0.0381096}, + {-0.0478185, 0.1484171, 0.1280222, 0.0420871}, + {-0.0057128, 0.6218901, 0.4043434, 0.1274679}, + {0.0013636, 0.3532486, 0.4971943, 0.1719594}, + {-0.0006235, 0.0342938, -0.5965134, -0.2735728}, + {0.0004247, -0.0070916, -0.7336304, -0.2008144}, + {-0.0000690, 0.0009196, -0.1242625, -0.3239087}, + {0.0000572, -0.0004752, -0.0020209, 0.2157742}, + {-0.0000600, 0.0004829, 0.0010183, 1.0076695}}, + std::vector{3, 3, 3, 2}, std::vector{3, 3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{52.820747, 42.469403, 26.142129, 16.086280, + 13.482811, 11.556145, 9.064544, 4.673794, + 3.165614, 2.193029, 1.092702}, + std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, + std::vector>{{0.0022794, -0.0005038}, + {0.0083947, -0.0018472}, + {0.0305705, -0.0037541}, + {0.4190687, -0.1952983}, + {0.3222736, -0.0512190}, + {0.1697066, -0.2330723}, + {0.1413863, 0.0132937}, + {0.0061150, 0.5175289}, + {-0.0012427, 0.5074630}, + {0.0002781, 0.1139282}, + {-0.0000296, 0.0004400}}, + std::vector{5, 5}, std::vector{5, 5})})}, + {52, + SlaterTypeAtom( + 52, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Te + * + * Etot=-6611.503390415 Ekin=6611.503399381 + */ + SlaterTypeAtomicShell( + 0, + std::vector{93.590515, 67.811741, 53.988581, 29.683372, + 26.218479, 26.207765, 16.745947, 15.345344, + 11.865154, 5.915313, 4.454222, 3.787930, + 1.441928, 1.173846}, + std::vector{1, 3, 1, 4, 2, 3, 2, 4, 4, 4, 2, 3, 2, 3}, + std::vector>{ + {0.0123692, -0.0209484, -0.0107535, 0.0052518, -0.0017675}, + {-0.0178768, 0.0262496, 0.0138996, -0.0069153, 0.0023076}, + {-0.9638307, 0.3512243, 0.1591626, -0.0719797, 0.0243631}, + {-0.1092143, 0.3531079, 0.1047102, -0.0225034, 0.0073338}, + {-0.1331600, -0.2076912, -0.2115460, 0.1612041, + -0.0597461}, + {0.2310013, -1.0767087, -0.6258428, 0.3094931, -0.1093386}, + {-0.0294586, -0.1358250, 0.2231436, -0.3214480, 0.1297798}, + {0.0039079, 0.0021674, 0.6393538, -0.4123160, 0.1515744}, + {-0.0017628, -0.0007888, 0.3837744, -0.6519567, 0.2773152}, + {-0.0006921, -0.0002739, -0.0347745, 0.2990226, + -0.0663234}, + {0.0012756, 0.0008198, 0.0851227, 1.1093529, -0.5781060}, + {-0.0000090, -0.0000534, -0.0043561, 0.1179949, + -0.4801761}, + {-0.0000078, 0.0000002, 0.0000746, 0.0002796, 1.3736657}, + {0.0000028, -0.0000007, -0.0000282, 0.0001624, 0.0041990}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{87.616102, 55.668833, 38.210478, 29.010304, + 26.311565, 23.126945, 15.267977, 11.277741, + 5.322612, 4.614815, 3.200239, 1.177299, + 1.173846}, + std::vector{2, 4, 2, 4, 3, 4, 4, 4, 2, 3, 3, 2, 3}, + std::vector>{ + {0.0006998, 0.0005841, -0.0003038, 0.0000899}, + {-0.0072973, -0.0060449, 0.0031386, -0.0008994}, + {-0.3319198, -0.1558140, 0.0637800, -0.0186065}, + {0.3218415, 0.1054918, -0.0264983, 0.0071787}, + {-0.9792461, -0.4286083, 0.1453117, -0.0393839}, + {-0.0657524, 0.1350201, -0.1238806, 0.0429125}, + {-0.0051151, 0.6209780, -0.4102726, 0.1380763}, + {0.0010890, 0.3549311, -0.5042863, 0.1837167}, + {-0.0004324, 0.0390623, 0.4845411, -0.2471212}, + {0.0003078, -0.0052126, 0.8734083, -0.3016634}, + {-0.0000719, 0.0010431, 0.1064180, -0.4071339}, + {0.0000245, -0.0002654, -0.0002962, 1.4106682}, + {-0.0000132, 0.0001289, 0.0003966, -0.1044193}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{53.731320, 43.429755, 26.567495, 16.127198, + 14.562398, 12.386016, 9.261869, 4.802362, + 3.251366, 2.176784, 1.173846}, + std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, + std::vector>{{0.0028920, -0.0006035}, + {0.0103667, -0.0021475}, + {0.0448264, -0.0058475}, + {0.4138810, -0.2132586}, + {0.1738343, 0.0194842}, + {0.3117967, -0.2841288}, + {0.1361438, -0.0059267}, + {0.0045394, 0.5698709}, + {-0.0007452, 0.5068548}, + {0.0001132, 0.0665784}, + {-0.0000173, -0.0001401}}, + std::vector{5, 5}, std::vector{5, 5})})}, + {53, + SlaterTypeAtom( + 53, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for I + * + * Etot=-6917.627270253 Ekin=6917.627269288 + */ + SlaterTypeAtomicShell( + 0, + std::vector{95.699405, 69.159533, 55.005356, 30.208358, + 27.514972, 26.665804, 16.754872, 15.428419, + 11.735418, 6.709553, 6.090588, 4.120560, + 1.546919, 1.205350}, + std::vector{1, 3, 1, 4, 2, 3, 2, 4, 4, 2, 4, 3, 2, 3}, + std::vector>{ + {0.0121177, -0.0207324, -0.0106515, 0.0052914, -0.0018596}, + {-0.0177550, 0.0264097, 0.0139807, -0.0070738, 0.0024700}, + {-0.9641131, 0.3516209, 0.1598894, -0.0732301, 0.0257338}, + {-0.1083059, 0.3594009, 0.1084710, -0.0211268, 0.0063415}, + {-0.1228957, -0.2008652, -0.2009195, 0.1880442, + -0.0762878}, + {0.2170969, -1.1069577, -0.6584985, 0.3547063, -0.1325452}, + {-0.0275157, -0.1214900, 0.2448272, -0.5368859, 0.2390178}, + {0.0037404, 0.0029063, 0.7015212, -0.6231465, 0.2554965}, + {-0.0022116, -0.0013585, 0.3225209, -0.7957554, 0.3638283}, + {0.0016139, 0.0012441, 0.0414924, 1.1441542, -0.5854768}, + {-0.0003047, -0.0000566, 0.0015184, 0.6729804, -0.2252477}, + {0.0001247, 0.0000382, 0.0000342, 0.2182860, -0.6227461}, + {-0.0000133, -0.0000088, -0.0000710, 0.0005657, 1.3996221}, + {0.0000040, 0.0000017, 0.0000021, 0.0001858, 0.0075751}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{85.708202, 56.135051, 39.210062, 29.385706, + 26.590075, 23.838904, 15.749086, 11.794452, + 6.817071, 5.065874, 3.617986, 1.304389, + 1.205350}, + std::vector{2, 4, 2, 4, 3, 4, 4, 4, 2, 3, 3, 2, 3}, + std::vector>{ + {0.0010124, 0.0007733, -0.0004060, 0.0001305}, + {-0.0085561, -0.0065209, 0.0034459, -0.0011021}, + {-0.3288613, -0.1559999, 0.0648998, -0.0193362}, + {0.3571027, 0.1214907, -0.0299992, 0.0061948}, + {-1.0193308, -0.4563591, 0.1575180, -0.0398059}, + {-0.0597356, 0.1279594, -0.1230928, 0.0498736}, + {-0.0059199, 0.5886482, -0.3891740, 0.1460453}, + {0.0017021, 0.3494954, -0.4984535, 0.2017700}, + {-0.0009544, 0.0829194, 0.2555826, -0.1840762}, + {0.0003072, -0.0000684, 1.0065627, -0.3549652}, + {-0.0000671, 0.0004521, 0.1806590, -0.4357309}, + {0.0000137, -0.0001155, 0.0026251, 1.2417183}, + {-0.0000069, 0.0000335, -0.0001878, 0.0589944}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 1}), + SlaterTypeAtomicShell( + 2, + std::vector{55.206878, 44.712489, 27.589169, 15.860443, + 14.874501, 13.018575, 9.469002, 4.890660, + 3.350299, 2.218200, 1.205350}, + std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, + std::vector>{{0.0027957, -0.0006319}, + {0.0097982, -0.0022166}, + {0.0419619, -0.0063956}, + {0.4812522, -0.2515393}, + {0.0262984, 0.1121274}, + {0.3922233, -0.3476807}, + {0.1348872, -0.0067565}, + {0.0025978, 0.6285412}, + {-0.0001471, 0.4680188}, + {-0.0000723, 0.0448103}, + {0.0000076, -0.0000061}}, + std::vector{5, 5}, std::vector{5, 5})})}}; diff --git a/include/integratorxx/atomic_densities/k99l_neutral.cpp b/include/integratorxx/atomic_densities/k99l_neutral.cpp new file mode 100644 index 0000000..876d740 --- /dev/null +++ b/include/integratorxx/atomic_densities/k99l_neutral.cpp @@ -0,0 +1,3169 @@ +#include "SlaterAtomicShell.hpp" +#include +static const std::map k99l_neutral{ + {1, SlaterTypeAtom( + 1, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for H + * + * Etot=-0.5 Ekin=0.5 + */ + SlaterTypeAtomicShell( + 0, std::vector{1.000000}, std::vector{1}, + std::vector>{{1.0000000}}, + std::vector{1}, std::vector{0})})}, + {2, + SlaterTypeAtom(2, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for He + * + * Etot=-2.861679996 Ekin=2.861679997 + */ + SlaterTypeAtomicShell( + 0, + std::vector{6.437494, 3.384356, 2.177906, + 1.455077, 1.354958}, + std::vector{2, 1, 1, 1, 2}, + std::vector>{{0.0008103}, + {0.0798826}, + {0.1801610}, + {0.7407925}, + {0.0272015}}, + std::vector{1}, std::vector{1})})}, + {3, + SlaterTypeAtom( + 3, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Li + * + * Etot=-7.432726929 Ekin=7.432726945 + */ + SlaterTypeAtomicShell( + 0, + std::vector{10.335672, 5.553473, 3.453336, 2.416445, + 1.555772, 0.889955, 0.637402, 0.626614}, + std::vector{1, 1, 1, 1, 1, 1, 2, 1}, + std::vector>{{0.0014270, 0.0002728}, + {-0.0514718, -0.0059858}, + {-0.1471640, -0.0400549}, + {-0.8105589, -0.0273618}, + {-0.0077788, -0.1448297}, + {0.0004098, -0.6053390}, + {-0.0005029, 0.5955827}, + {-0.0002691, 0.9979831}}, + std::vector{1, 1}, std::vector{1, 0})})}, + {4, + SlaterTypeAtom( + 4, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Be + * + * Etot=-14.573023167 Ekin=14.57302313 + */ + SlaterTypeAtomicShell( + 0, + std::vector{12.683501, 8.105927, 5.152556, 3.472467, + 2.349757, 1.406429, 0.821620, 0.786473}, + std::vector{1, 1, 1, 1, 1, 1, 2, 1}, + std::vector>{{-0.0024917, 0.0004442}, + {0.0314015, -0.0030990}, + {0.0849694, -0.0367056}, + {0.8685562, 0.0138910}, + {0.0315855, -0.3598016}, + {-0.0035284, -0.2563459}, + {-0.0004149, 0.2434108}, + {0.0012299, 1.1150995}}, + std::vector{1, 1}, std::vector{1, 1})})}, + {5, + SlaterTypeAtom( + 5, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for B + * + * Etot=-24.529060725 Ekin=24.529060725 + */ + SlaterTypeAtomicShell( + 0, + std::vector{16.109305, 7.628062, 6.135799, 4.167618, + 2.488602, 1.642523, 0.991698, 0.787218}, + std::vector{2, 1, 2, 1, 1, 2, 1, 1}, + std::vector>{{-0.0005529, -0.0001239}, + {-0.2350117, 0.0122241}, + {-0.1508924, 0.0355967}, + {-0.6421165, -0.1987214}, + {-0.0011507, -0.5378967}, + {-0.0008611, -0.1199728}, + {0.0004712, 1.4382402}, + {-0.0002323, 0.0299258}}, + std::vector{1, 1}, std::vector{1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{12.135370, 5.508493, 3.930298, 2.034395, + 1.301082, 0.919434, 0.787218}, + std::vector{3, 2, 3, 2, 2, 2, 2}, + std::vector>{{0.0000599}, + {0.0113751}, + {0.0095096}, + {0.1647518}, + {0.3367860}, + {0.4099162}, + {0.1329396}}, + std::vector{1}, std::vector{0})})}, + {6, + SlaterTypeAtom( + 6, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for C + * + * Etot=-37.68861896 Ekin=37.68861896 + */ + SlaterTypeAtomicShell( + 0, + std::vector{18.890445, 9.238787, 7.517513, 5.100368, + 3.276630, 2.270243, 1.192963, 0.930957}, + std::vector{2, 1, 2, 1, 1, 2, 1, 1}, + std::vector>{{-0.0005490, -0.0001371}, + {-0.2240196, 0.0125129}, + {-0.1458182, 0.0314257}, + {-0.6531614, -0.1900434}, + {-0.0040799, -0.4731413}, + {-0.0011082, -0.0222123}, + {-0.0002033, 1.2890026}, + {-0.0000658, 0.0176521}}, + std::vector{1, 1}, std::vector{1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{15.083626, 6.565676, 4.729110, 2.494494, + 1.601933, 1.123315, 0.930957}, + std::vector{3, 2, 3, 2, 2, 2, 2}, + std::vector>{{0.0000552}, + {0.0137471}, + {0.0162926}, + {0.2011747}, + {0.3651183}, + {0.3811596}, + {0.0951923}}, + std::vector{2}, std::vector{0})})}, + {7, + SlaterTypeAtom( + 7, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for N + * + * Etot=-54.400934199 Ekin=54.40093418 + */ + SlaterTypeAtomicShell( + 0, + std::vector{21.666277, 10.957976, 8.981511, 6.085323, + 3.948957, 2.648617, 1.406521, 1.065447}, + std::vector{2, 1, 2, 1, 1, 2, 1, 1}, + std::vector>{{-0.0005456, -0.0001302}, + {-0.1970483, 0.0186923}, + {-0.1281924, 0.0337130}, + {-0.6885659, -0.2066322}, + {-0.0102852, -0.4498099}, + {-0.0012032, 0.0126996}, + {-0.0003913, 1.2313602}, + {-0.0000291, 0.0261302}}, + std::vector{1, 1}, std::vector{1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{17.587523, 7.584576, 5.559658, 2.932934, + 1.874157, 1.306305, 1.065447}, + std::vector{3, 2, 3, 2, 2, 2, 2}, + std::vector>{{0.0000533}, + {0.0160353}, + {0.0221910}, + {0.2314394}, + {0.3844061}, + {0.3515842}, + {0.0723077}}, + std::vector{3}, std::vector{0})})}, + {8, + SlaterTypeAtom( + 8, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for O + * + * Etot=-74.809398459 Ekin=74.809398458 + */ + SlaterTypeAtomicShell( + 0, + std::vector{24.975698, 12.554759, 10.357096, 7.071190, + 4.804646, 2.785958, 1.606267, 1.124194}, + std::vector{2, 1, 2, 1, 1, 2, 1, 1}, + std::vector>{{-0.0004756, -0.0001236}, + {-0.1852813, 0.0164417}, + {-0.1195096, 0.0288443}, + {-0.6980503, -0.1793400}, + {-0.0198704, -0.4384450}, + {-0.0014337, 0.0752410}, + {-0.0000556, 1.1524847}, + {-0.0001180, 0.0142550}}, + std::vector{1, 1}, std::vector{1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{20.797000, 8.661006, 6.427925, 3.402194, + 2.135366, 1.425500, 1.124194}, + std::vector{3, 2, 3, 2, 2, 2, 2}, + std::vector>{{0.0000481}, + {0.0171803}, + {0.0268010}, + {0.2528558}, + {0.3853260}, + {0.3433520}, + {0.0652167}}, + std::vector{3}, std::vector{1})})}, + {9, + SlaterTypeAtom( + 9, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for F + * + * Etot=-99.409349369 Ekin=99.409349306 + */ + SlaterTypeAtomicShell( + 0, + std::vector{27.647598, 14.291092, 11.832995, 8.080680, + 5.633450, 3.182099, 1.812284, 1.208319}, + std::vector{2, 1, 2, 1, 1, 2, 1, 1}, + std::vector>{{-0.0004697, -0.0001318}, + {-0.1659861, 0.0120793}, + {-0.1073798, 0.0223256}, + {-0.7181088, -0.1484346}, + {-0.0291976, -0.4452401}, + {-0.0015668, 0.1053716}, + {-0.0001671, 1.1104016}, + {-0.0001024, 0.0133407}}, + std::vector{1, 1}, std::vector{1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{22.939589, 9.684811, 7.284146, 3.846095, + 2.385087, 1.560088, 1.208319}, + std::vector{3, 2, 3, 2, 2, 2, 2}, + std::vector>{{0.0000474}, + {0.0187577}, + {0.0309393}, + {0.2700273}, + {0.3918133}, + {0.3293205}, + {0.0568617}}, + std::vector{3}, std::vector{2})})}, + {10, + SlaterTypeAtom( + 10, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ne + * + * Etot=-128.547098079 Ekin=128.54709814 + */ + SlaterTypeAtomicShell( + 0, + std::vector{29.214419, 16.354484, + 13.516489, 9.144899, 6.491668, 3.574219, + 2.016153, + 1.304155}, + std::vector{2, 1, 2, 1, 1, 2, 1, 1}, + std::vector>{{-0.0005654, -0.0001682}, + {-0.1341233, 0.0046073}, + {-0.0891954, 0.0131200}, + {-0.7527202, -0.1044881}, + {-0.0417988, -0.4632619}, + {-0.0017244, 0.1258193}, + {-0.0002064, 1.0809135}, + {-0.0001014, 0.0127644}}, + std::vector{1, 1}, std::vector{1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{25.731219, 10.674843, 8.124569, 4.295590, + 2.648660, 1.710436, 1.304155}, + std::vector{3, 2, 3, 2, 2, 2, 2}, + std::vector>{{0.0000409}, + {0.0203038}, + {0.0340866}, + {0.2801866}, + {0.3958489}, + {0.3203928}, + {0.0510413}}, + std::vector{3}, std::vector{3})})}, + {11, + SlaterTypeAtom( + 11, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Na + * + * Etot=-161.85891151 Ekin=161.858911519 + */ + SlaterTypeAtomicShell( + 0, + std::vector{ + 33.255324, 17.591424, + 14.711825, 9.845052, 6.517050, 5.163833, 2.473455, + 1.097424, 0.620107, + 0.603494}, + std::vector{2, 1, 2, 1, 1, 2, 1, 1, 2, 1}, + std::vector>{ + {0.0004501, -0.0001077, 0.0000179}, + {0.1721192, 0.0260931, -0.0024656}, + {0.1153891, 0.0324851, -0.0035309}, + {0.7194672, -0.2370856, 0.0269246}, + {0.0130293, -0.5048822, 0.0833110}, + {0.0021183, -0.0246135, -0.0077460}, + {0.0011034, 1.3396630, -0.1263390}, + {-0.0000575, 0.0054488, -0.3585874}, + {-0.0000167, 0.0010882, 0.8979831}, + {0.0000400, -0.0022657, 0.3366263}}, + std::vector{1, 1, 1}, std::vector{1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{28.733630, 11.509522, 8.818515, 4.565004, + 2.734448, + 1.904519, + 0.603494}, + std::vector{3, 2, 3, 2, 2, 2, 2}, + std::vector>{{0.0000406}, + {0.0261868}, + {0.0469221}, + {0.3344314}, + {0.4892686}, + {0.1864531}, + {0.0006350}}, + std::vector{3}, std::vector{3})})}, + {12, + SlaterTypeAtom( + 12, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Mg + * + * Etot=-199.61463627 Ekin=199.61463628 + */ + SlaterTypeAtomicShell( + 0, + std::vector{35.988252, 19.193253, 16.093419, + 10.773377, 7.853579, 6.023976, 2.905152, + 1.694174, + 0.750076, + 0.711410}, + std::vector{2, 1, 2, 1, 1, 2, 1, 1, 2, 1}, + std::vector>{ + {-0.0004360, 0.0001304, 0.0000306}, + {-0.1729871, -0.0094505, 0.0007143}, + {-0.1169158, -0.0167113, -0.0009558}, + {-0.7144360, 0.1266857, 0.0081759}, + {-0.0148335, 0.6252975, 0.1267181}, + {-0.0028713, 0.1486317, 0.0042013}, + {-0.0011717, -1.4729320, -0.0558535}, + {0.0000626, -0.0053579, -0.6244636}, + {0.0000076, -0.0001472, 0.5390530}, + {-0.0000173, 0.0003601, 0.7823663}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{32.077221, 12.495413, 9.644163, 5.042248, + 3.070882, + 2.086080, + 0.711410}, + std::vector{3, 2, 3, 2, 2, 2, 2}, + std::vector>{{0.0000356}, + {0.0286249}, + {0.0513208}, + {0.3387086}, + {0.5624952}, + {0.0909855}, + {0.0006711}}, + std::vector{3}, std::vector{3})})}, + {13, + SlaterTypeAtom( + 13, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Al + * + * Etot=-241.876707201 Ekin=241.876707151 + */ + SlaterTypeAtomicShell( + 0, + std::vector{39.496080, 28.634791, 13.079059, + 11.239687, 5.819769, 4.390969, 3.270281, + 1.825554, + 0.707141, + 0.647998}, + std::vector{1, 1, 1, 2, 1, 2, 1, 1, 2, 1}, + std::vector>{ + {0.0016984, -0.0006857, -0.0001786}, + {-0.0106334, 0.0030978, 0.0007977}, + {-0.9324788, 0.2903958, 0.0593803}, + {-0.0712122, 0.1788086, 0.0376137}, + {-0.0047377, 0.4039318, 0.4131777}, + {-0.0037917, -0.1398263, 0.3590308}, + {0.0042404, -1.3388160, -0.8526617}, + {-0.0003400, -0.0020328, -0.8245610}, + {-0.0000438, 0.0001916, -0.6786038}, + {0.0000858, -0.0005141, 2.1291109}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{ + 32.912282, 19.759796, + 11.877702, 7.686895, 5.052741, 3.511684, 2.582466, + 1.012303, 0.703112, + 0.647998}, + std::vector{2, 2, 2, 2, 2, 2, 2, 2, 2, 3}, + std::vector>{ + {-0.0000924, 0.0000180}, + {0.0018114, -0.0003532}, + {0.0035228, -0.0002071}, + {0.1462357, -0.0259716}, + {0.3034811, -0.0684621}, + {0.5033633, -0.0224624}, + {0.0995579, -0.1694494}, + {0.0023526, 0.3150565}, + {-0.0008711, 0.7451950}, + {0.0002671, 0.0230875}}, + std::vector{3, 1}, std::vector{3, 0})})}, + {14, + SlaterTypeAtom( + 14, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Si + * + * Etot=-288.854362454 Ekin=288.854362538 + */ + SlaterTypeAtomicShell( + 0, + std::vector{40.744005, 32.345799, 14.154495, + 12.216360, 6.257945, 4.879641, 3.586780, + 2.070236, + 0.975003, + 0.770863}, + std::vector{1, 1, 1, 2, 1, 2, 1, 1, 1, 1}, + std::vector>{ + {0.0027330, 0.0010884, -0.0003241}, + {-0.0101378, -0.0032055, 0.0009458}, + {-0.9311367, -0.2917220, 0.0659012}, + {-0.0745227, -0.1774382, 0.0416884}, + {-0.0042718, -0.3282571, 0.6266028}, + {-0.0034503, 0.3203634, 0.5323327}, + {0.0037882, 1.0983224, -1.3386717}, + {-0.0003537, 0.0013121, -0.8164418}, + {0.0001180, 0.0012855, 1.6628928}, + {-0.0000551, -0.0003025, -0.0327784}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{ + 35.986281, 20.811651, + 11.079502, 8.569582, 5.733707, 4.091940, 3.057286, + 1.252393, 0.870155, + 0.770863}, + std::vector{2, 2, 2, 2, 2, 2, 2, 2, 2, 3}, + std::vector>{ + {-0.0000771, 0.0000186}, + {0.0019986, -0.0004618}, + {0.0027286, 0.0010049}, + {0.1324846, -0.0298094}, + {0.2686232, -0.0732137}, + {0.5215984, -0.0253179}, + {0.1236799, -0.2177402}, + {0.0026814, 0.3957806}, + {-0.0007868, 0.6899150}, + {0.0002433, 0.0234931}}, + std::vector{3, 2}, std::vector{3, 0})})}, + {15, + SlaterTypeAtom( + 15, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for P + * + * Etot=-340.718780875 Ekin=340.718780873 + */ + SlaterTypeAtomicShell( + 0, + std::vector{46.439666, 23.444385, 19.934302, 12.335517, + 11.479363, 6.165177, 4.690649, 2.631803, + 1.110511, + 0.885109}, + std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1}, + std::vector>{ + {-0.0003053, -0.0000832, 0.0000516}, + {-0.2060038, 0.0429022, 0.0230913}, + {-0.1348631, 0.0434537, 0.0169021}, + {0.1932441, 0.0832682, 0.0630092}, + {-0.8490745, -0.5222080, 0.1114601}, + {-0.0023024, 0.4398440, 0.1136681}, + {0.0004126, 0.6399510, -0.1938357}, + {-0.0001709, 0.0289095, -1.0898485}, + {0.0000788, 0.0010930, 1.6678177}, + {-0.0000352, -0.0000757, -0.0576567}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{ + 37.277335, 18.380101, + 10.933923, 9.369244, 5.290342, 3.672062, 3.427525, + 1.537478, 1.075424, + 0.885109}, + std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2}, + std::vector>{ + {-0.0000830, 0.0000233}, + {-0.0037430, 0.0009662}, + {0.1235617, -0.0317780}, + {0.0793192, -0.0258695}, + {0.5133664, -0.0918254}, + {-0.1399868, 0.0001315}, + {0.4681291, -0.2476404}, + {0.0021171, 0.3847957}, + {-0.0005972, 0.5829971}, + {0.0002485, 0.1655351}}, + std::vector{3, 3}, std::vector{3, 0})})}, + {16, + SlaterTypeAtom( + 16, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for S + * + * Etot=-397.504895877 Ekin=397.50489583 + */ + SlaterTypeAtomicShell( + 0, + std::vector{48.422248, 25.147985, 21.424545, 12.574205, + 11.445276, 6.468338, 5.067763, 2.950475, + 1.274078, + 0.935274}, + std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1}, + std::vector>{ + {-0.0003311, -0.0000964, 0.0000376}, + {-0.2185996, 0.0340191, 0.0034601}, + {-0.1458971, 0.0353772, 0.0007431}, + {0.2712632, 0.1313550, 0.0178604}, + {-0.8952737, -0.5589279, 0.2001706}, + {-0.0006092, 0.5184366, 0.1462161}, + {-0.0004666, 0.5633707, -0.2861706}, + {0.0002312, 0.0316144, -1.0966241}, + {0.0000167, 0.0018838, 1.6354332}, + {0.0000022, -0.0001474, 0.0090317}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{40.400452, 19.793965, 11.660972, + 10.088606, 5.687485, 3.866997, 3.641627, + 1.835517, + 1.197266, + 0.935274}, + std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2}, + std::vector>{ + {-0.0000773, 0.0000233}, + {-0.0034844, 0.0009714}, + {0.1229454, -0.0352972}, + {0.0714001, -0.0278951}, + {0.5908461, -0.0770693}, + {-0.1122147, 0.0839057}, + {0.3682991, -0.3602018}, + {0.0025488, 0.4024984}, + {0.0001394, 0.5932585}, + {0.0002639, 0.1586131}}, + std::vector{3, 3}, std::vector{3, 1})})}, + {17, + SlaterTypeAtom( + 17, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Cl + * + * Etot=-459.482072328 Ekin=459.482072308 + */ + SlaterTypeAtomicShell( + 0, + std::vector{52.549831, 26.643633, 22.754804, 14.248239, + 13.203531, 6.587648, 5.115487, 3.103725, + 1.427728, + 1.006380}, + std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1}, + std::vector>{ + {-0.0002524, -0.0000722, 0.0000402}, + {-0.1814618, 0.0445893, 0.0037577}, + {-0.1155390, 0.0426753, 0.0006709}, + {0.2068512, 0.0759190, 0.0227232}, + {-0.9022700, -0.5277537, 0.1486623}, + {-0.0017631, 0.7717007, 0.0455228}, + {0.0004191, 0.3283319, -0.4489641}, + {-0.0000254, 0.0097044, -0.8603633}, + {0.0000530, 0.0032987, 1.6497514}, + {-0.0000081, -0.0004079, 0.0275982}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{44.251905, 21.017294, 12.370142, + 10.884681, 6.217866, 4.148675, 3.863174, + 2.015464, + 1.296207, + 1.006380}, + std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2}, + std::vector>{ + {-0.0000618, 0.0000198}, + {-0.0032830, 0.0009768}, + {0.1185708, -0.0369629}, + {0.0572152, -0.0262659}, + {0.6133383, -0.0707982}, + {-0.1362286, 0.1675670}, + {0.3818518, -0.4534267}, + {0.0021977, 0.4593440}, + {0.0008173, 0.5677005}, + {0.0002335, 0.1293086}}, + std::vector{3, 3}, std::vector{3, 2})})}, + {18, + SlaterTypeAtom( + 18, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ar + * + * Etot=-526.817512711 Ekin=526.81751275 + */ + SlaterTypeAtomicShell( + 0, + std::vector{56.024242, 28.780167, 24.513979, 15.086379, + 14.036870, 6.944507, 5.309126, 3.317218, + 1.567689, + 1.087214}, + std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1}, + std::vector>{ + {-0.0002716, -0.0000726, 0.0000359}, + {-0.1710204, 0.0279220, -0.0112280}, + {-0.1141106, 0.0286702, -0.0115130}, + {0.2067242, 0.0504759, -0.0092934}, + {-0.9132755, -0.4849957, 0.1752091}, + {-0.0023696, 0.8698150, -0.0561490}, + {0.0014535, 0.2352997, -0.5300804}, + {-0.0007953, 0.0088439, -0.6888917}, + {0.0001863, 0.0035499, 1.6573375}, + {-0.0000528, -0.0003098, 0.0288341}}, + std::vector{1, 1, 1}, std::vector{1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{47.041050, 22.401098, 13.130477, + 11.806433, 6.780130, 4.415953, 4.077204, + 2.200943, + 1.412360, + 1.087214}, + std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2}, + std::vector>{ + {-0.0000613, 0.0000202}, + {-0.0031317, 0.0009789}, + {0.1112736, -0.0362469}, + {0.0425036, -0.0220688}, + {0.6339220, -0.0797423}, + {-0.1615644, 0.2302612}, + {0.4032696, -0.5119924}, + {0.0011903, 0.4891912}, + {-0.0000900, 0.5535620}, + {0.0000414, 0.1126417}}, + std::vector{3, 3}, std::vector{3, 3})})}, + {19, + SlaterTypeAtom( + 19, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for K + * + * Etot=-599.164786322 Ekin=599.164786943 + */ + SlaterTypeAtomicShell( + 0, + std::vector{ + 48.538420, 27.178567, + 20.222095, + 13.592814, 7.647812, 6.078224, 6.077278, 3.343549, + 2.301557, 1.828604, + 0.555573, 0.543093}, + std::vector{1, 3, 1, 3, 2, 2, 1, 1, 2, 1, 2, 1}, + std::vector>{ + {-0.0021779, 0.0018667, -0.0004251, 0.0001342}, + {0.0160836, -0.0102939, 0.0025019, -0.0007921}, + {0.8188097, -0.1600968, 0.0524504, -0.0103128}, + {-0.0820494, 0.0858637, -0.0473839, 0.0069127}, + {-0.2158247, 1.0427023, -0.0769891, 0.0276908}, + {-0.0516150, 0.4336528, -0.6445475, 0.0821168}, + {0.4738586, -0.6297128, 0.2904986, -0.1213107}, + {0.0002719, 0.0197017, -0.9094076, 0.7609340}, + {0.0022252, -0.0061072, 0.1553851, 0.5911440}, + {-0.0034121, 0.0119124, 1.7112623, -1.2959807}, + {-0.0000294, 0.0000855, 0.0002823, 1.4608731}, + {0.0000659, -0.0002013, 0.0009316, -0.5367940}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{ + 45.863372, 23.956536, + 13.445654, 9.280990, 7.576272, 5.560868, 2.249040, + 1.893851, 1.290943, + 0.543093}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, + std::vector>{ + {0.0000979, 0.0000354}, + {0.0031928, 0.0011040}, + {-0.0866450, -0.0153622}, + {0.0491453, 0.0620133}, + {-0.6660660, -0.1765320}, + {-0.3268554, -0.3537264}, + {0.0071913, -0.3401560}, + {-0.0110148, 1.3735350}, + {0.0005219, 0.1055549}, + {-0.0000095, 0.0010773}}, + std::vector{3, 3}, std::vector{3, 3})})}, + {20, + SlaterTypeAtom( + 20, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ca + * + * Etot=-676.758185346 Ekin=676.758185367 + */ + SlaterTypeAtomicShell( + 0, + std::vector{ + 55.025070, 29.333512, + 21.316999, + 14.563031, 8.075590, 6.763191, 6.263443, 2.577548, + 1.816117, 1.500414, + 0.648569, 0.625347}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, + std::vector>{ + {0.0014243, 0.0011968, -0.0003224, 0.0000534}, + {-0.0129567, -0.0080951, 0.0023876, -0.0004143}, + {-0.8089442, -0.1512063, 0.0513616, -0.0124182}, + {0.0880966, 0.0841105, -0.0422994, 0.0122024}, + {0.2394273, 1.1633902, -0.1555700, 0.0109921}, + {-0.4761799, -0.6311882, 0.1971616, -0.0234364}, + {0.0057173, 0.3048988, -0.7182685, 0.2343941}, + {-0.0121835, -0.0308593, 1.1275138, -0.1255387}, + {0.0270307, 0.0813505, 0.0596091, 0.7711321}, + {-0.0101743, -0.0336703, 0.1150448, -1.3923824}, + {-0.0001830, -0.0008710, 0.0023577, 0.9198284}, + {0.0004971, 0.0022405, -0.0063252, 0.3965575}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{47.329816, 25.506017, 14.174024, + 10.249231, 8.135533, 5.982999, 2.330080, + 2.056882, + 1.208793, + 0.625347}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, + std::vector>{ + {-0.0001120, 0.0000462}, + {-0.0030349, 0.0011800}, + {0.0875599, -0.0123491}, + {-0.0316728, 0.0651053}, + {0.6426078, -0.2032528}, + {0.3319706, -0.3647918}, + {-0.0052519, -0.3608637}, + {0.0078938, 1.4758199}, + {0.0001322, 0.0280494}, + {-0.0000458, 0.0009427}}, + std::vector{3, 3}, std::vector{3, 3})})}, + {21, + SlaterTypeAtom( + 21, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Sc + * + * Etot=-759.735717426 Ekin=759.735717464 + */ + SlaterTypeAtomicShell( + 0, + std::vector{ + 57.498657, 30.833372, + 22.361741, + 15.415630, 8.610080, 7.168035, 6.645788, 2.786909, + 1.961794, 1.588713, + 0.676641, 0.648242}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, + std::vector>{ + {0.0013535, 0.0011952, -0.0003663, 0.0000757}, + {-0.0120567, -0.0079309, 0.0026465, -0.0005611}, + {-0.8097734, -0.1476516, 0.0513897, -0.0124367}, + {0.0850621, 0.0757744, -0.0379520, 0.0104546}, + {0.2364389, 1.1816323, -0.1710157, 0.0175538}, + {-0.4739453, -0.6559424, 0.1997936, -0.0264782}, + {0.0098844, 0.3207819, -0.7562835, 0.2368120}, + {-0.0114407, -0.0216877, 1.0889723, -0.1453304}, + {0.0244354, 0.0583152, 0.1562578, 0.6523544}, + {-0.0087021, -0.0233924, 0.0876539, -1.2841630}, + {-0.0002086, -0.0008048, 0.0019419, 0.8249110}, + {0.0005320, 0.0019576, -0.0049723, 0.5079875}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{49.842595, 26.926323, 14.480714, + 10.991611, 8.492563, 6.351088, 2.504892, + 2.207803, + 1.218695, + 0.648242}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, + std::vector>{ + {-0.0001098, 0.0000463}, + {-0.0029004, 0.0011609}, + {0.1212841, -0.0132121}, + {0.0252489, 0.0647350}, + {0.5745498, -0.2299509}, + {0.3129971, -0.3568473}, + {-0.0040544, -0.4283568}, + {0.0065817, 1.5576307}, + {0.0000003, 0.0198377}, + {-0.0000130, 0.0006167}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{ + 18.112701, + 13.806782, 6.306244, 4.161485, 2.673453, 1.714319, + 1.087439, 0.648242}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0014099}, + {0.0065323}, + {0.0442052}, + {0.1963389}, + {0.3283685}, + {0.3818901}, + {0.2068560}, + {0.0039745}}, + std::vector{1}, std::vector{0})})}, + {22, + SlaterTypeAtom( + 22, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ti + * + * Etot=-848.405996326 Ekin=848.405996466 + */ + SlaterTypeAtomicShell( + 0, + std::vector{ + 60.289820, 32.299759, + 23.400426, + 16.255875, 9.147991, 7.563319, 7.020328, 2.979739, + 2.113198, 1.621186, + 0.695769, 0.664512}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, + std::vector>{ + {0.0012926, 0.0012040, -0.0004162, 0.0000950}, + {-0.0114605, -0.0079860, 0.0029768, -0.0006892}, + {-0.8115312, -0.1445460, 0.0512115, -0.0122019}, + {0.0816377, 0.0678589, -0.0333406, 0.0087036}, + {0.2319387, 1.1968416, -0.1871558, 0.0232607}, + {-0.4691019, -0.6774864, 0.1939240, -0.0266562}, + {0.0151634, 0.3399134, -0.7919167, 0.2360628}, + {-0.0092445, -0.0077091, 1.0154717, -0.1497692}, + {0.0178036, 0.0247033, 0.3017204, 0.4197396}, + {-0.0051991, -0.0091746, 0.0505037, -1.0646875}, + {-0.0001907, -0.0005404, 0.0015326, 0.7481798}, + {0.0004695, 0.0012567, -0.0038174, 0.5949651}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{51.299773, 28.672833, 15.156461, + 11.712761, 8.887041, 6.711089, 2.704253, + 2.368233, + 1.251387, + 0.664512}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, + std::vector>{ + {-0.0001234, 0.0000553}, + {-0.0027166, 0.0011428}, + {0.1326522, -0.0117801}, + {0.0474760, 0.0659143}, + {0.5621316, -0.2596441}, + {0.2922171, -0.3439841}, + {-0.0039271, -0.4611724}, + {0.0066401, 1.5999717}, + {-0.0000545, 0.0168819}, + {0.0000022, 0.0003730}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{ + 19.104138, + 14.658566, 6.716801, 4.401956, 2.774678, 1.786630, + 1.173680, 0.664512}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0015070}, + {0.0067172}, + {0.0517986}, + {0.2309356}, + {0.3736332}, + {0.3511324}, + {0.1432688}, + {0.0010332}}, + std::vector{2}, std::vector{0})})}, + {23, + SlaterTypeAtom( + 23, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for V + * + * Etot=-942.884337023 Ekin=942.88433725 + */ + SlaterTypeAtomicShell( + 0, + std::vector{ + 62.875206, 33.885936, + 24.457516, + 17.072833, 9.664612, 7.931088, 7.398658, 3.165850, + 2.266794, 1.653671, + 0.712906, 0.679086}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, + std::vector>{ + {0.0012909, 0.0011806, -0.0004552, 0.0001085}, + {-0.0109967, -0.0076674, 0.0031646, -0.0007610}, + {-0.8120094, -0.1411707, 0.0506617, -0.0118527}, + {0.0800390, 0.0634607, -0.0296552, 0.0073434}, + {0.2292945, 1.2164420, -0.2029999, 0.0277623}, + {-0.4691224, -0.7029589, 0.1897509, -0.0264696}, + {0.0218235, 0.3505894, -0.8210458, 0.2348937}, + {-0.0057876, -0.0016772, 0.9478692, -0.1477421}, + {0.0102509, 0.0115395, 0.4151478, 0.2745684}, + {-0.0024138, -0.0042834, 0.0348454, -0.9304527}, + {-0.0001130, -0.0003807, 0.0012974, 0.6846603}, + {0.0002730, 0.0008539, -0.0031509, 0.6630154}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{52.631581, 30.669617, 15.795601, + 12.334590, 9.301379, 7.202975, 2.875851, + 2.512619, + 1.286363, + 0.679086}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, + std::vector>{ + {-0.0001616, 0.0000688}, + {-0.0026656, 0.0011174}, + {0.1549919, -0.0154736}, + {0.0894393, 0.0580016}, + {0.4829740, -0.2474715}, + {0.3085893, -0.3520829}, + {-0.0058317, -0.4947799}, + {0.0094079, 1.6362242}, + {0.0000017, 0.0144381}, + {-0.0000114, 0.0002403}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{ + 20.118919, + 15.491232, 6.994400, 4.606157, 2.904122, 1.867151, + 1.237729, 0.679086}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0015727}, + {0.0069095}, + {0.0636709}, + {0.2528675}, + {0.3894624}, + {0.3290693}, + {0.1139047}, + {0.0004478}}, + std::vector{3}, std::vector{0})})}, + {24, + SlaterTypeAtom( + 24, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Cr + * + * Etot=-1043.356375551 Ekin=1043.356375276 + */ + SlaterTypeAtomicShell( + 0, + std::vector{64.134378, 35.194142, 25.454647, 17.708856, + 10.162320, 8.462113, 7.730720, 3.367156, + 2.316006, + 1.537736, + 0.699029, + 0.666408}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, + std::vector>{ + {0.0014070, 0.0013617, -0.0005803, 0.0001431}, + {-0.0110748, -0.0081648, 0.0036795, -0.0009114}, + {-0.8205511, -0.1421246, 0.0511424, -0.0111788}, + {0.0761683, 0.0599032, -0.0255986, 0.0052243}, + {0.2044973, 1.2251393, -0.2189007, 0.0345145}, + {-0.4296209, -0.6888312, 0.1536706, -0.0293029}, + {0.0176638, 0.3341940, -0.8498296, 0.2087831}, + {-0.0006641, 0.0090967, 0.7471068, -0.1862060}, + {0.0011192, -0.0087407, 0.6925615, 0.0821551}, + {-0.0003022, 0.0016728, 0.0040460, -0.6016914}, + {-0.0000369, 0.0002488, -0.0000902, 0.7365812}, + {0.0000828, -0.0001737, -0.0003102, 0.5513708}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{54.119911, 32.347673, 16.361604, + 12.870877, 9.705787, 7.719275, 3.078646, + 2.646262, + 1.486704, + 0.666408}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, + std::vector>{{0.0001884, 0.0000694}, + {0.0026512, 0.0010266}, + {-0.1813594, -0.0207855}, + {-0.1328680, 0.0473677}, + {-0.3895478, -0.2172009}, + {-0.3337827, -0.3681273}, + {0.0086859, -0.5436322}, + {-0.0135009, 1.6733666}, + {0.0000344, 0.0276998}, + {-0.0000003, 0.0002341}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{ + 21.010126, + 16.248352, 7.319431, 4.807319, 3.023447, 1.852525, + 1.147532, 0.666408}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0015166}, + {0.0064929}, + {0.0676131}, + {0.2519614}, + {0.3670945}, + {0.3299536}, + {0.1666695}, + {0.0029340}}, + std::vector{5}, std::vector{0})})}, + {25, + SlaterTypeAtom( + 25, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Mn + * + * Etot=-1149.866250992 Ekin=1149.86625098 + */ + SlaterTypeAtomicShell( + 0, + std::vector{65.615997, 36.493146, 26.490049, 18.586295, + 10.770334, 8.946835, 8.222221, 3.543574, + 2.463906, + 1.753364, + 0.743164, + 0.704089}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, + std::vector>{ + {0.0014463, 0.0014587, -0.0006400, 0.0001531}, + {-0.0107434, -0.0083000, 0.0038340, -0.0009212}, + {-0.8220966, -0.1380048, 0.0507934, -0.0114276}, + {0.0720820, 0.0503941, -0.0224750, 0.0051239}, + {0.1992914, 1.2042773, -0.2078934, 0.0291037}, + {-0.4216099, -0.7054832, 0.1832236, -0.0268992}, + {0.0184424, 0.3774786, -0.8549556, 0.2278690}, + {-0.0016396, 0.0124346, 0.8735202, -0.1521253}, + {0.0028177, -0.0140740, 0.5392017, 0.1876799}, + {-0.0007213, 0.0028051, 0.0071191, -0.8254018}, + {-0.0000471, 0.0000751, 0.0005806, 0.5930836}, + {0.0001067, -0.0002025, -0.0012804, 0.7464188}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{52.083296, 33.806616, 17.420626, 13.771396, + 10.071962, 7.859711, 3.390377, 2.922745, + 1.760084, + 0.704089}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, + std::vector>{{0.0003267, 0.0001576}, + {0.0029985, 0.0013846}, + {-0.1595513, -0.0179796}, + {-0.1056915, 0.0479529}, + {-0.5160790, -0.2875608}, + {-0.2542325, -0.3226370}, + {0.0062024, -0.4273169}, + {-0.0105067, 1.5653185}, + {0.0001346, 0.0402565}, + {-0.0000051, 0.0005669}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{22.242214, 17.176523, 7.574462, 5.005562, + 3.189753, 2.065915, 1.380034, 0.704089}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0016172}, + {0.0070783}, + {0.0876536}, + {0.2828126}, + {0.3894977}, + {0.2966932}, + {0.0910173}, + {0.0002949}}, + std::vector{5}, std::vector{0})})}, + {26, + SlaterTypeAtom( + 26, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Fe + * + * Etot=-1262.443664689 Ekin=1262.443664533 + */ + SlaterTypeAtomicShell( + 0, + std::vector{67.039851, 37.739652, 27.502599, 19.356262, + 11.285074, 9.367472, 8.606144, 3.732769, + 2.599956, + 1.821430, + 0.761362, + 0.718583}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, + std::vector>{ + {0.0015184, 0.0015653, -0.0007443, 0.0001824}, + {-0.0106577, -0.0084246, 0.0041962, -0.0010310}, + {-0.8270191, -0.1366790, 0.0507275, -0.0113065}, + {0.0684367, 0.0465236, -0.0186454, 0.0039089}, + {0.1913138, 1.2166161, -0.2225578, 0.0331594}, + {-0.4067605, -0.7169434, 0.1830688, -0.0278507}, + {0.0184840, 0.3776062, -0.8655540, 0.2247979}, + {-0.0013668, 0.0112197, 0.8448811, -0.1544478}, + {0.0022126, -0.0118535, 0.5820667, 0.1586917}, + {-0.0004942, 0.0022054, 0.0072140, -0.7886902}, + {-0.0000288, 0.0000615, 0.0004931, 0.5508906}, + {0.0000656, -0.0001613, -0.0010485, 0.7825338}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{53.958628, 35.552297, 18.139253, 14.420001, + 10.398009, 8.220976, 3.526362, 3.043306, + 1.742634, + 0.718583}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, + std::vector>{{0.0003539, 0.0001605}, + {0.0029461, 0.0013264}, + {-0.1710197, -0.0188217}, + {-0.1274017, 0.0451461}, + {-0.5025877, -0.3154501}, + {-0.2353695, -0.2957612}, + {0.0067758, -0.4783269}, + {-0.0113099, 1.6251079}, + {0.0000849, 0.0289213}, + {-0.0000036, 0.0004127}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{23.292198, 18.020857, 7.891984, 5.208309, + 3.309121, 2.122232, 1.404987, 0.718583}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0016054}, + {0.0069661}, + {0.0981612}, + {0.2946262}, + {0.3855914}, + {0.2865224}, + {0.0891893}, + {0.0003175}}, + std::vector{5}, std::vector{1})})}, + {27, + SlaterTypeAtom( + 27, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Co + * + * Etot=-1381.414552237 Ekin=1381.414552303 + */ + SlaterTypeAtomicShell( + 0, + std::vector{67.880489, 38.904351, 28.510966, 20.112028, + 11.806173, 9.803070, 8.992577, 3.918210, + 2.729885, + 1.879157, + 0.777145, + 0.731328}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, + std::vector>{ + {0.0016519, 0.0017335, -0.0008763, 0.0002176}, + {-0.0106873, -0.0086171, 0.0045437, -0.0011301}, + {-0.8324281, -0.1356177, 0.0506573, -0.0111567}, + {0.0646578, 0.0425608, -0.0149959, 0.0027678}, + {0.1823705, 1.2252448, -0.2355081, 0.0366503}, + {-0.3900133, -0.7256070, 0.1824936, -0.0286333}, + {0.0179088, 0.3791099, -0.8737051, 0.2205742}, + {-0.0012577, 0.0105801, 0.8165784, -0.1557938}, + {0.0019348, -0.0107103, 0.6226990, 0.1307983}, + {-0.0003799, 0.0019459, 0.0066042, -0.7520185}, + {-0.0000192, 0.0000728, 0.0004254, 0.5133699}, + {0.0000448, -0.0001761, -0.0008723, 0.8140936}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{55.920505, 37.045603, 18.633841, 14.903522, + 10.432654, 8.406347, 3.670304, 3.170172, + 1.761172, + 0.731328}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, + std::vector>{{0.0003577, 0.0001529}, + {0.0028804, 0.0012416}, + {-0.2018877, -0.0243883}, + {-0.1726462, 0.0375714}, + {-0.4948883, -0.3921162}, + {-0.1701586, -0.2087478}, + {0.0067602, -0.5137528}, + {-0.0113278, 1.6628454}, + {0.0000588, 0.0237833}, + {-0.0000032, 0.0003303}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{24.172555, 18.786883, 8.199042, 5.406704, + 3.442626, 2.205849, 1.453653, 0.731328}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0016416}, + {0.0069451}, + {0.1090000}, + {0.3032906}, + {0.3786483}, + {0.2778314}, + {0.0886884}, + {0.0003702}}, + std::vector{5}, std::vector{2})})}, + {28, + SlaterTypeAtom( + 28, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ni + * + * Etot=-1506.870907385 Ekin=1506.870907195 + */ + SlaterTypeAtomicShell( + 0, + std::vector{69.226787, 40.178379, 29.523561, 20.825217, + 12.335507, 10.337108, 9.378273, 4.099637, + 2.864936, + 1.935115, + 0.792121, + 0.743304}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, + std::vector>{ + {0.0017658, 0.0018570, -0.0009759, 0.0002430}, + {-0.0107113, -0.0087143, 0.0047668, -0.0011894}, + {-0.8374316, -0.1342940, 0.0502696, -0.0109214}, + {0.0619061, 0.0393427, -0.0119704, 0.0018380}, + {0.1699209, 1.2262784, -0.2460914, 0.0394703}, + {-0.3687887, -0.7239600, 0.1796269, -0.0288664}, + {0.0143053, 0.3756137, -0.8799152, 0.2164175}, + {-0.0009768, 0.0103158, 0.7883898, -0.1552368}, + {0.0014735, -0.0100626, 0.6611584, 0.1041796}, + {-0.0002638, 0.0016998, 0.0077496, -0.7171979}, + {-0.0000136, 0.0000688, 0.0004304, 0.4802792}, + {0.0000313, -0.0001625, -0.0008707, 0.8403130}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{57.991635, 38.657440, 19.286668, 15.489265, + 10.586878, 8.440193, 3.827276, 3.303890, + 1.779584, + 0.743304}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, + std::vector>{{0.0003620, 0.0001624}, + {0.0027976, 0.0012422}, + {-0.2159150, -0.0289838}, + {-0.1949848, 0.0291239}, + {-0.5233394, -0.4624462}, + {-0.1068114, -0.1291237}, + {0.0063656, -0.5416602}, + {-0.0108025, 1.6930962}, + {0.0000461, 0.0204043}, + {-0.0000041, 0.0002391}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{25.058793, 19.533825, 8.512016, 5.601915, + 3.574636, 2.291306, 1.503687, 0.743304}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0016742}, + {0.0069410}, + {0.1192748}, + {0.3109624}, + {0.3717722}, + {0.2701439}, + {0.0879630}, + {0.0004043}}, + std::vector{5}, std::vector{3})})}, + {29, + SlaterTypeAtom( + 29, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Cu + * + * Etot=-1638.96374119 Ekin=1638.96374177 + */ + SlaterTypeAtomicShell( + 0, + std::vector{70.189946, 41.413051, 30.509673, 21.267318, + 12.847734, 11.192606, 9.712223, 4.300548, + 2.962479, + 1.808143, + 0.734806, + 0.690642}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, + std::vector>{ + {0.0020207, 0.0021026, 0.0010930, 0.0002480}, + {-0.0112026, -0.0091215, -0.0049447, -0.0011285}, + {-0.8472089, -0.1358250, -0.0499657, -0.0090394}, + {0.0598742, 0.0385834, 0.0096176, 0.0000444}, + {0.1357926, 1.2088221, 0.2570659, 0.0411595}, + {-0.3188339, -0.6818951, -0.1516614, -0.0273862}, + {0.0046457, 0.3440914, 0.8899292, 0.1693738}, + {0.0001248, 0.0083590, -0.6585943, -0.1563653}, + {-0.0001392, -0.0064395, -0.8211081, 0.0024820}, + {0.0000234, 0.0010196, -0.0075510, -0.4028755}, + {0.0000022, 0.0000782, -0.0003114, 0.6643383}, + {-0.0000049, -0.0001733, 0.0001435, 0.5359542}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{60.062765, 40.162787, 19.924473, 16.048602, + 10.881331, 8.741628, 3.948760, 3.385906, + 1.798822, + 0.690642}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, + std::vector>{{0.0003582, 0.0001546}, + {0.0027114, 0.0011697}, + {-0.2268487, -0.0311031}, + {-0.2115354, 0.0242955}, + {-0.5151920, -0.4931547}, + {-0.0877481, -0.0861930}, + {0.0077786, -0.6165142}, + {-0.0127477, 1.7582236}, + {0.0000192, 0.0224578}, + {-0.0000084, 0.0000878}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{26.287704, 20.461389, 8.922963, 5.814383, + 3.626597, 2.200138, 1.349920, 0.690642}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0015173}, + {0.0063705}, + {0.1178186}, + {0.3137382}, + {0.3693059}, + {0.2781690}, + {0.1120928}, + {0.0011723}}, + std::vector{5}, std::vector{5})})}, + {30, + SlaterTypeAtom( + 30, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Zn + * + * Etot=-1777.848115134 Ekin=1777.848115984 + */ + SlaterTypeAtomicShell( + 0, + std::vector{72.171558, 42.777264, 31.527672, 22.081772, + 13.336452, 11.561129, + 10.027114, 4.420748, 3.230588, 2.015129, + 0.818486, + 0.764862}, + std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, + std::vector>{ + {0.0019769, 0.0020741, -0.0011753, 0.0002886}, + {-0.0107609, -0.0088027, 0.0052002, -0.0012828}, + {-0.8494586, -0.1335176, 0.0488817, -0.0102453}, + {0.0580937, 0.0372026, -0.0048718, -0.0001946}, + {0.1366863, 1.2357655, -0.2951158, 0.0510630}, + {-0.3167347, -0.6992431, 0.1540240, -0.0240702}, + {0.0052139, 0.3358924, -0.8917698, 0.2096709}, + {-0.0001235, 0.0096691, 0.6694630, -0.1313166}, + {0.0002172, -0.0091453, 0.8268842, 0.0055122}, + {-0.0000261, 0.0009479, 0.0197176, -0.6356594}, + {-0.0000022, 0.0000458, 0.0009397, 0.4198696}, + {0.0000046, -0.0001038, -0.0019831, 0.8894478}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{62.133895, 41.854760, 20.683667, 16.687144, + 11.270401, 9.043064, 4.115574, 3.555618, + 1.819362, + 0.764862}, + std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, + std::vector>{{0.0003765, 0.0001517}, + {0.0026902, 0.0011128}, + {-0.2288154, -0.0313310}, + {-0.2182349, 0.0220066}, + {-0.5142568, -0.5172974}, + {-0.0801772, -0.0634072}, + {0.0072552, -0.5877818}, + {-0.0121590, 1.7359178}, + {0.0000238, 0.0153842}, + {-0.0000025, 0.0001286}}, + std::vector{3, 3}, std::vector{3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{26.840425, 21.076327, 9.261571, 6.082216, + 3.860363, 2.445106, 1.590058, 0.764862}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0016896}, + {0.0066854}, + {0.1293386}, + {0.3220073}, + {0.3716809}, + {0.2607110}, + {0.0802155}, + {0.0003242}}, + std::vector{5}, std::vector{5})})}, + {31, + SlaterTypeAtom( + 31, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ga + * + * Etot=-1923.261007857 Ekin=1923.261007627 + */ + SlaterTypeAtomicShell( + 0, + std::vector{74.163075, 44.111552, 32.554208, 22.941369, + 14.638429, 11.507175, + 10.651417, 6.419062, 3.758419, 2.128908, + 0.715996, + 0.645754}, + std::vector{1, 3, 1, 3, 2, 2, 1, 1, 1, 1, 2, 1}, + std::vector>{ + {-0.0020125, 0.0021379, 0.0010632, 0.0002349}, + {0.0107044, -0.0090307, -0.0046042, -0.0010139}, + {0.8493642, -0.1184356, -0.0506485, -0.0130995}, + {-0.0517435, 0.0130268, 0.0129238, 0.0058638}, + {-0.1167559, 0.9606464, 0.0751663, -0.0157824}, + {-0.1089497, 0.8388726, 0.8689100, 0.2528832}, + {0.3844733, -0.9434169, -0.5220104, -0.0984525}, + {-0.0000545, 0.0481297, 1.4389889, 0.2874108}, + {-0.0001774, 0.0014032, -2.2717431, -0.2434421}, + {0.0000409, 0.0004214, -0.0160811, -0.9647349}, + {0.0000080, 0.0000702, -0.0003620, -0.7955805}, + {-0.0000131, -0.0001202, 0.0005797, 2.1805188}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{65.541676, 44.152054, 22.005072, 17.824611, + 12.176581, 10.192581, 6.855667, 4.730498, + 3.006855, + 0.905335, + 0.645754}, + std::vector{2, 3, 2, 3, 2, 3, 3, 3, 2, 2, 2}, + std::vector>{ + {-0.0003531, 0.0001678, -0.0000210}, + {-0.0024432, 0.0011738, -0.0001513}, + {0.1795597, -0.0174948, 0.0026151}, + {0.1551185, 0.0378616, -0.0060864}, + {0.6582416, -0.4796254, 0.0830719}, + {0.0485330, 0.0568351, -0.0006801}, + {0.0027297, 0.4257664, -0.0715253}, + {0.0008101, 0.4598884, -0.0179081}, + {0.0002605, 0.2161453, -0.2074242}, + {0.0000057, 0.0015260, 0.5634063}, + {-0.0000046, -0.0004680, 0.5081831}}, + std::vector{3, 3, 1}, std::vector{3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{ + 28.295386, + 22.128835, 9.633176, 6.261006, 3.907149, 2.459171, + 1.565609, 0.645754}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0016169}, + {0.0066219}, + {0.1418965}, + {0.3508943}, + {0.4053581}, + {0.2240315}, + {0.0213451}, + {-0.0000074}}, + std::vector{5}, std::vector{5})})}, + {32, + SlaterTypeAtom( + 32, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ge + * + * Etot=-2075.359731251 Ekin=2075.359730662 + */ + SlaterTypeAtomicShell( + 0, + std::vector{76.555432, 45.858462, 33.610460, 23.935761, + 15.346717, 12.026209, + 11.159105, 6.438987, 4.028666, 2.450056, + 0.836054, + 0.758093}, + std::vector{1, 3, 1, 3, 2, 2, 1, 1, 1, 1, 2, 1}, + std::vector>{ + {-0.0018078, 0.0019448, 0.0009669, 0.0001918}, + {0.0095437, -0.0080920, -0.0041242, -0.0008175}, + {0.8454451, -0.1103075, -0.0487858, -0.0142534}, + {-0.0516573, 0.0081985, 0.0126617, 0.0082456}, + {-0.1204391, 0.9323112, 0.0633297, -0.0296369}, + {-0.1111409, 0.8888362, 0.8844335, 0.2942394}, + {0.3934758, -0.9655455, -0.5243957, -0.0975860}, + {0.0006752, 0.0470433, 1.6725097, 0.3053093}, + {-0.0004116, -0.0004295, -2.4962937, -0.1116297}, + {0.0001034, 0.0007647, -0.0241003, -1.2393662}, + {0.0000151, 0.0001016, -0.0001309, -0.7723292}, + {-0.0000258, -0.0001848, 0.0000402, 2.2389290}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{69.491987, 46.214210, 22.646499, 18.407375, + 12.503901, 10.373220, 7.108357, 5.035482, + 3.291863, + 1.061577, + 0.758093}, + std::vector{2, 3, 2, 3, 2, 3, 3, 3, 2, 2, 2}, + std::vector>{ + {-0.0002894, 0.0001467, -0.0000209}, + {-0.0021391, 0.0010724, -0.0001602}, + {0.1874945, -0.0207694, 0.0034417}, + {0.1674549, 0.0316648, -0.0067488}, + {0.6453349, -0.4855325, 0.1056609}, + {0.0412213, 0.0727783, 0.0000900}, + {0.0021424, 0.3973735, -0.0749832}, + {0.0009650, 0.4512341, 0.0073854}, + {0.0001725, 0.2423111, -0.3131488}, + {0.0000048, 0.0017566, 0.7111911}, + {-0.0000053, -0.0004771, 0.3907760}}, + std::vector{3, 3, 2}, std::vector{3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{ + 28.893923, + 22.744772, 9.975534, 6.535857, 4.150742, 2.687443, + 1.649905, 0.758093}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0017565}, + {0.0068668}, + {0.1520527}, + {0.3529406}, + {0.4126107}, + {0.1985465}, + {0.0121971}, + {-0.0000393}}, + std::vector{5}, std::vector{5})})}, + {33, + SlaterTypeAtom( + 33, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for As + * + * Etot=-2234.238652211 Ekin=2234.238652211 + */ + SlaterTypeAtomicShell( + 0, + std::vector{54.206035, 39.953981, 33.575117, 22.687547, + 14.286912, 13.481918, 6.115775, 5.148299, + 3.641403, + 1.809534, + 1.278811, + 0.859631}, + std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1}, + std::vector>{ + {-0.0097888, 0.0472799, 0.0196598, 0.0054786}, + {0.0198534, -0.0526307, -0.0221499, -0.0062164}, + {0.9797520, -0.3963765, -0.1569388, -0.0436365}, + {-0.0227791, 0.1035166, 0.0387603, 0.0098545}, + {0.0528492, 0.7947179, 0.4195814, 0.1211463}, + {-0.0175215, 0.1934033, 0.3662879, 0.1232891}, + {-0.0074662, -0.0413055, -0.1365817, 0.0138823}, + {0.0102517, 0.0681277, -1.0360940, -0.2530920}, + {-0.0001299, -0.0048316, -0.1315030, -0.5047831}, + {-0.0000951, 0.0005478, 0.0048884, 0.4859887}, + {0.0001410, -0.0005699, -0.0050606, 0.7161727}, + {-0.0001060, 0.0003827, 0.0031013, 0.0695486}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{50.718595, 41.198849, 24.082973, 19.047410, + 13.627410, 6.013469, 5.462364, 4.087596, + 1.841936, + 1.059631, + 0.859631}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0061590, 0.0037916, -0.0009478}, + {-0.0140545, 0.0084961, -0.0021377}, + {0.3456543, -0.1640727, 0.0382923}, + {0.4376157, -0.2006209, 0.0453519}, + {0.3082380, -0.2996379, 0.0772161}, + {0.0200905, 0.6449960, -0.1889786}, + {-0.0059676, 0.4353153, -0.0794897}, + {0.0015992, 0.1816630, -0.1723025}, + {-0.0002968, 0.0029471, 0.2164620}, + {0.0003860, -0.0016209, 0.6834376}, + {-0.0001796, 0.0005881, 0.1978196}}, + std::vector{3, 3, 3}, std::vector{3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{31.332509, 24.312793, + 10.554143, 6.987846, 4.485271, 2.935044, + 1.733242, + 0.859631}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0014237}, + {0.0062462}, + {0.1460825}, + {0.3475138}, + {0.4309220}, + {0.1851549}, + {0.0082224}, + {-0.0000252}}, + std::vector{5}, std::vector{5})})}, + {34, + SlaterTypeAtom( + 34, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Se + * + * Etot=-2399.867609593 Ekin=2399.867609725 + */ + SlaterTypeAtomicShell( + 0, + std::vector{56.828412, 41.684096, 34.728365, 23.727323, + 14.086853, 14.072696, 6.512291, 5.392830, + 3.949425, + 1.993854, + 1.411000, + 0.897613}, + std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1}, + std::vector>{ + {0.0116221, 0.0444538, -0.0185939, 0.0054869}, + {-0.0210440, -0.0512570, 0.0217226, -0.0064574}, + {-0.9787411, -0.3916991, 0.1564411, -0.0461073}, + {0.0252435, 0.1049385, -0.0392985, 0.0105428}, + {-0.0666383, 0.8671612, -0.4567798, 0.1407371}, + {0.0299996, 0.0972875, -0.3055537, 0.1126788}, + {0.0120725, -0.0629209, 0.2383658, -0.0101153}, + {-0.0170254, 0.1028540, 0.8959612, -0.1833988}, + {0.0009320, -0.0107288, 0.1561662, -0.6121357}, + {0.0000644, 0.0011542, -0.0044467, 0.5140505}, + {-0.0001040, -0.0009378, 0.0042356, 0.7311799}, + {0.0000687, 0.0005024, -0.0019600, 0.0642519}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{52.491766, 42.761369, 25.120026, 19.850208, + 14.194446, 6.300767, 5.743780, 4.284076, + 1.319656, + 1.131217, + 0.897613}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0064723, -0.0039597, -0.0010594}, + {-0.0144032, -0.0086921, -0.0023336}, + {0.3393958, 0.1630156, 0.0412546}, + {0.4351493, 0.2015918, 0.0496825}, + {0.3162317, 0.3039687, 0.0849833}, + {0.0221612, -0.6238082, -0.2107925}, + {-0.0069670, -0.4717771, -0.0982097}, + {0.0019448, -0.1636869, -0.2430954}, + {0.0006140, 0.0038219, -0.5070019}, + {-0.0006687, -0.0066164, 1.5097405}, + {-0.0000971, 0.0003477, 0.1154106}}, + std::vector{3, 3, 3}, std::vector{3, 3, 1}), + SlaterTypeAtomicShell( + 2, + std::vector{31.897983, 24.931347, + 10.860020, 7.194093, 4.709428, 3.150997, + 1.826977, + 0.897613}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0015379}, + {0.0064220}, + {0.1590899}, + {0.3528155}, + {0.4300900}, + {0.1600225}, + {0.0063665}, + {-0.0000598}}, + std::vector{5}, std::vector{5})})}, + {35, + SlaterTypeAtom( + 35, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Br + * + * Etot=-2572.44133138 Ekin=2572.441331595 + */ + SlaterTypeAtomicShell( + 0, + std::vector{58.508039, 43.044755, 35.835678, 24.607114, + 14.767152, 14.754419, 6.850776, 5.703885, + 4.364524, + 2.073131, + 1.496008, + 0.956123}, + std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1}, + std::vector>{ + {0.0132508, 0.0450195, -0.0189118, 0.0058177}, + {-0.0219336, -0.0507053, 0.0216413, -0.0067230}, + {-0.9789724, -0.3924497, 0.1581023, -0.0486811}, + {0.0253791, 0.1059948, -0.0388122, 0.0105546}, + {-0.0670808, 0.8246160, -0.4284223, 0.1395496}, + {0.0289285, 0.1376069, -0.3156266, 0.1221182}, + {0.0102296, -0.0663372, 0.3531964, -0.0316647}, + {-0.0146305, 0.1110553, 0.6962321, -0.0508543}, + {0.0008038, -0.0121144, 0.2248232, -0.7490550}, + {0.0000833, 0.0007303, -0.0022267, 0.6210919}, + {-0.0001113, -0.0006410, 0.0032532, 0.6569533}, + {0.0000698, 0.0003342, -0.0014231, 0.0420710}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{53.964914, 44.074427, 25.967586, 20.612559, + 14.804998, 7.130435, 6.280038, 4.641256, + 1.483284, + 1.265163, + 0.956123}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0063355, -0.0039510, -0.0011454}, + {-0.0138313, -0.0085171, -0.0024762}, + {0.3363151, 0.1634189, 0.0445753}, + {0.4266203, 0.1987104, 0.0526007}, + {0.3220530, 0.3063350, 0.0930826}, + {0.0256818, -0.4905817, -0.1864795}, + {-0.0057859, -0.5755623, -0.1379073}, + {0.0017227, -0.1975788, -0.2798173}, + {0.0005547, 0.0055771, -0.5058575}, + {-0.0006631, -0.0096331, 1.5077209}, + {-0.0000497, 0.0002427, 0.1395336}}, + std::vector{3, 3, 3}, std::vector{3, 3, 2}), + SlaterTypeAtomicShell( + 2, + std::vector{32.846999, 25.721481, + 11.166998, 7.375640, 4.935945, 3.345405, + 1.916340, + 0.956123}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0015744}, + {0.0065093}, + {0.1729358}, + {0.3589234}, + {0.4257609}, + {0.1382342}, + {0.0047765}, + {-0.0000021}}, + std::vector{5}, std::vector{5})})}, + {36, + SlaterTypeAtom( + 36, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Kr + * + * Etot=-2752.054975504 Ekin=2752.054976552 + */ + SlaterTypeAtomicShell( + 0, + std::vector{60.777807, 44.499723, 36.979014, 25.529164, + 15.429937, 15.427470, 7.202997, 6.034988, + 4.750173, + 2.188877, + 1.592153, + 1.023901}, + std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1}, + std::vector>{ + {0.0148759, 0.0439991, -0.0185648, 0.0059175}, + {-0.0234416, -0.0508013, 0.0218088, -0.0070282}, + {-0.9783877, -0.3906898, 0.1586820, -0.0507087}, + {0.0259097, 0.1062937, -0.0384550, 0.0106434}, + {-0.0689468, 0.7865245, -0.4023743, 0.1369390}, + {0.0291144, 0.1733641, -0.3230848, 0.1300108}, + {0.0095501, -0.0684596, 0.4573148, -0.0513369}, + {-0.0137021, 0.1177337, 0.4908703, 0.0963564}, + {0.0006363, -0.0134150, 0.3098497, -0.9038936}, + {0.0001085, 0.0005485, -0.0005023, 0.6794236}, + {-0.0001339, -0.0005428, 0.0025103, 0.6213645}, + {0.0000824, 0.0002903, -0.0010443, 0.0338756}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{55.423460, 45.348388, 26.746410, 21.299661, + 15.365217, 8.075067, 6.762676, 4.956675, + 1.641161, + 1.395473, + 1.023901}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0062132, -0.0039511, -0.0012127}, + {-0.0133944, -0.0084081, -0.0025837}, + {0.3355068, 0.1656088, 0.0478133}, + {0.4219443, 0.1992198, 0.0558041}, + {0.3213774, 0.3102247, 0.1007406}, + {0.0286895, -0.3970577, -0.1665597}, + {-0.0034907, -0.6549448, -0.1758964}, + {0.0012162, -0.2207516, -0.3108946}, + {0.0003760, 0.0056800, -0.5032745}, + {-0.0004632, -0.0090577, 1.5227627}, + {-0.0000170, 0.0004744, 0.1439485}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{33.868162, 26.569736, + 11.514091, 7.536640, 5.124374, 3.510570, + 2.025551, + 1.023901}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{ + {0.0015784}, + {0.0064515}, + {0.1841738}, + {0.3761312}, + {0.4160275}, + {0.1139990}, + {0.0039681}, + {0.0000090}}, + std::vector{5}, std::vector{5})})}, + {37, + SlaterTypeAtom( + 37, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Rb + * + * Etot=-2938.357452181 Ekin=2938.357452286 + */ + SlaterTypeAtomicShell( + 0, + std::vector{ + 61.238288, 45.419154, + 37.904166, 26.159754, + 15.837093, + 15.837028, 8.856530, 6.318787, 5.309624, 2.093831, + 1.544223, 1.011039, + 0.525141, 0.525102}, + std::vector{1, 3, 1, 4, 2, 3, 4, 4, 2, 2, 2, 2, 2, 3}, + std::vector>{ + {-0.0142902, 0.0475276, -0.0202379, 0.0068127, -0.0014356}, + {0.0216673, -0.0502724, 0.0217619, -0.0073618, 0.0015052}, + {0.9805321, -0.3976681, 0.1630787, -0.0550419, 0.0115905}, + {-0.0240895, 0.1068233, -0.0391489, 0.0118970, -0.0028838}, + {0.0647545, 0.8075864, -0.4356763, 0.1579985, -0.0332553}, + {-0.0266718, 0.1603309, -0.3381059, 0.1422714, -0.0294429}, + {-0.0043941, -0.0370828, 0.1086089, -0.0495287, 0.0140940}, + {-0.0024274, -0.0257528, -0.1943080, -0.1250338, + 0.0345714}, + {0.0089300, 0.0887017, 1.3331631, -0.7458905, 0.1632246}, + {-0.0001051, 0.0000388, -0.0023556, 1.1888711, -0.2985853}, + {0.0001022, -0.0002100, 0.0039761, 0.1410895, 0.0036943}, + {-0.0000457, 0.0001280, -0.0016422, -0.0015651, + -0.3644020}, + {0.0000215, -0.0000690, 0.0007290, 0.0001535, 1.2376598}, + {-0.0000103, 0.0000339, -0.0003476, 0.0003460, 0.0344657}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{58.153213, 47.226370, 27.305393, 21.943275, + 15.955742, 9.305393, 7.290585, 5.311460, + 1.664002, 1.475167, 0.525102}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0048819, -0.0033211, -0.0011752}, + {-0.0111043, -0.0074303, -0.0026368}, + {0.3350514, 0.1692676, 0.0549054}, + {0.4123617, 0.1983483, 0.0618273}, + {0.3165616, 0.3170480, 0.1180470}, + {0.0365816, -0.3207522, -0.1598011}, + {-0.0009949, -0.7038279, -0.2124898}, + {0.0006207, -0.2609028, -0.3598097}, + {0.0000967, 0.0049228, -0.5908893}, + {-0.0001351, -0.0076509, 1.7572623}, + {-0.0000017, -0.0000070, 0.0024732}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{35.762583, 27.863840, 11.927910, 7.697962, + 5.232765, 3.513352, 1.532313, 0.525102}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0014099}, + {0.0061088}, + {0.1911086}, + {0.4082720}, + {0.4103741}, + {0.0783208}, + {0.0005687}, + {-0.0000269}}, + std::vector{5}, std::vector{5})})}, + {38, + SlaterTypeAtom( + 38, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Sr + * + * Etot=-3131.545684546 Ekin=3131.545683521 + */ + SlaterTypeAtomicShell( + 0, + std::vector{ + 63.847506, 47.274210, + 39.188703, 27.364721, + 16.734172, + 16.730882, 9.349486, 6.986214, 5.834851, 4.333246, + 2.286303, 1.569080, + 0.645727, 0.597422}, + std::vector{1, 3, 1, 4, 2, 3, 4, 4, 2, 2, 2, 2, 2, 3}, + std::vector>{ + {-0.0177545, 0.0454456, -0.0193042, 0.0068169, -0.0017508}, + {0.0243267, -0.0485781, 0.0211161, -0.0075286, 0.0019640}, + {0.9789460, -0.3924185, 0.1618734, -0.0574662, 0.0148069}, + {-0.0267645, 0.1069584, -0.0368655, 0.0111915, -0.0025055}, + {0.0722193, 0.7269210, -0.3930822, 0.1494970, -0.0395888}, + {-0.0286976, 0.2349714, -0.3618884, 0.1587752, -0.0435787}, + {-0.0039470, -0.0369796, 0.2088815, -0.0741743, 0.0155664}, + {-0.0016704, -0.0236862, -0.0521231, -0.1367121, + 0.0624252}, + {0.0084713, 0.0963446, 1.0964473, -0.5162326, 0.1793129}, + {-0.0006574, -0.0034411, 0.0018149, -0.3280181, 0.0246532}, + {0.0000630, 0.0000634, 0.0038400, 1.3829402, -0.2713697}, + {-0.0000224, -0.0000410, -0.0005635, 0.0537518, + -0.4127011}, + {0.0000044, 0.0000070, 0.0001016, -0.0011331, 1.1372676}, + {-0.0000021, -0.0000033, -0.0000466, 0.0004443, + 0.0845943}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{59.272426, 48.379341, 28.210855, 22.663072, + 16.507289, 9.969782, 7.589743, 5.520342, + 1.729602, 1.558351, 0.597422}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0052361, -0.0036550, -0.0013384}, + {-0.0114863, -0.0079301, -0.0028904}, + {0.3326967, 0.1721273, 0.0598089}, + {0.4104599, 0.2006975, 0.0680591}, + {0.3159546, 0.3265554, 0.1293009}, + {0.0409869, -0.3092982, -0.1659193}, + {-0.0002693, -0.7401578, -0.2553096}, + {0.0004197, -0.2459051, -0.3975636}, + {0.0000605, 0.0038000, -0.8360604}, + {-0.0000878, -0.0059260, 2.0197647}, + {-0.0000010, -0.0000245, 0.0023142}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{36.575295, 28.607388, 12.288934, 7.865863, + 5.425616, 3.736432, 1.567766, 0.597422}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0014453}, + {0.0060802}, + {0.1996775}, + {0.4315563}, + {0.3845347}, + {0.0670549}, + {0.0003473}, + {-0.0000335}}, + std::vector{5}, std::vector{5})})}, + {39, + SlaterTypeAtom( + 39, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Y + * + * Etot=-3331.684167956 Ekin=3331.684164641 + */ + SlaterTypeAtomicShell( + 0, + std::vector{ + 65.677600, 48.695568, + 40.299003, 28.271256, + 17.344941, + 17.267598, 9.716539, 7.333781, 6.106382, 4.377257, + 2.487865, 1.782123, + 0.696713, 0.626327}, + std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 3}, + std::vector>{ + {-0.0188791, 0.0453698, -0.0193666, 0.0070679, -0.0018682}, + {0.0248794, -0.0479545, 0.0209557, -0.0077182, 0.0020667}, + {0.9788154, -0.3922181, 0.1630000, -0.0598562, 0.0158731}, + {-0.0273292, 0.1072635, -0.0370227, 0.0116053, -0.0027249}, + {-0.0299991, 0.2467641, -0.3653089, 0.1661307, -0.0467830}, + {0.0747949, 0.7115893, -0.3870696, 0.1528031, -0.0416298}, + {-0.0037693, -0.0382805, 0.2406295, -0.0893118, 0.0201208}, + {-0.0016007, -0.0242245, -0.0298301, -0.1670977, + 0.0726767}, + {0.0081482, 0.1010985, 1.0419102, -0.5332397, 0.1845392}, + {-0.0005983, -0.0041977, 0.0032733, -0.3651423, 0.0391904}, + {0.0000820, 0.0003139, 0.0041410, 1.4197921, -0.2630202}, + {-0.0000271, -0.0001298, -0.0005236, 0.0917744, + -0.4392445}, + {0.0000033, 0.0000160, 0.0000687, -0.0004815, 1.1174216}, + {-0.0000015, -0.0000072, -0.0000299, 0.0002070, + 0.0943850}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{59.900446, 49.386205, 29.527649, 23.603873, + 17.192929, 10.613393, 7.969468, 5.813073, + 1.867462, 1.678620, 0.626327}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0066340, -0.0044378, -0.0017263}, + {-0.0134569, -0.0089414, -0.0034703}, + {0.3241549, 0.1684998, 0.0619773}, + {0.4042563, 0.1977728, 0.0705726}, + {0.3246994, 0.3242036, 0.1366654}, + {0.0499760, -0.2691898, -0.1630263}, + {-0.0002788, -0.7553278, -0.2723236}, + {0.0004417, -0.2580804, -0.4426046}, + {0.0000805, 0.0032600, -0.9067918}, + {-0.0001196, -0.0053319, 2.1182057}, + {-0.0000015, 0.0000100, 0.0019785}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{40.810898, 31.088920, 13.030122, 11.548644, + 8.178911, 6.740759, 4.532441, 2.474758, + 1.534569, 0.951074, 0.626327}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3, 3, 3, 3}, + std::vector>{{0.0009670, -0.0002091}, + {0.0049518, -0.0010717}, + {0.1870176, -0.0473405}, + {0.0116097, -0.0193085}, + {0.5443438, -0.0930002}, + {0.2038900, -0.0980748}, + {0.1435513, 0.0071179}, + {0.0039834, 0.2950860}, + {-0.0008202, 0.4826028}, + {0.0003846, 0.3356767}, + {-0.0001036, 0.0166744}}, + std::vector{5, 1}, std::vector{5, 0})})}, + {40, + SlaterTypeAtom( + 40, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Zr + * + * Etot=-3538.995062775 Ekin=3538.995058001 + */ + SlaterTypeAtomicShell( + 0, + std::vector{ + 67.592359, 50.153491, + 41.425649, 29.178763, + 17.919326, + 17.912024, 9.994816, 7.642912, 6.238086, 4.544157, + 2.661086, 1.940158, + 0.730087, 0.643883}, + std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 3}, + std::vector>{ + {-0.0200934, 0.0451571, -0.0193800, 0.0072585, -0.0019166}, + {0.0255938, -0.0474142, 0.0208376, -0.0078637, 0.0021032}, + {0.9785096, -0.3916837, 0.1639511, -0.0618098, 0.0163762}, + {-0.0282160, 0.1080504, -0.0375782, 0.0122299, -0.0028827}, + {-0.0300996, 0.2710428, -0.3774636, 0.1755691, -0.0493803}, + {0.0766117, 0.6865250, -0.3754797, 0.1525955, -0.0415791}, + {-0.0038354, -0.0379529, 0.2634943, -0.1023089, 0.0231827}, + {-0.0016429, -0.0251887, -0.0546856, -0.1785952, + 0.0778035}, + {0.0086180, 0.1054057, 1.0569892, -0.5801306, 0.2025866}, + {-0.0009570, -0.0079323, -0.0150192, -0.3511833, + 0.0285603}, + {0.0001423, 0.0008655, 0.0058579, 1.4278307, -0.2589845}, + {-0.0000464, -0.0003133, -0.0008924, 0.1234594, + -0.4372861}, + {0.0000045, 0.0000312, 0.0000901, -0.0002587, 1.0982977}, + {-0.0000020, -0.0000140, -0.0000387, 0.0001264, + 0.1000195}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{60.343183, 50.196004, 30.901959, 24.531890, + 17.884138, 11.439539, 8.353774, 6.122179, + 2.017179, 1.812481, 0.643883}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0087377, -0.0057480, -0.0023582}, + {-0.0164355, -0.0107973, -0.0044263}, + {0.3174449, 0.1676956, 0.0650633}, + {0.3978674, 0.1957775, 0.0732587}, + {0.3281361, 0.3259147, 0.1459484}, + {0.0633748, -0.2362467, -0.1616033}, + {0.0003157, -0.7669762, -0.2856684}, + {0.0002935, -0.2724428, -0.4814032}, + {0.0000553, 0.0036571, -0.8960979}, + {-0.0000931, -0.0061078, 2.1353732}, + {-0.0000001, 0.0000090, 0.0019542}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{42.479679, 32.217117, 13.438794, 12.539994, + 8.374347, 6.870380, 4.690315, 2.537352, + 1.602841, 1.043033, 0.643884}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3, 3, 3, 3}, + std::vector>{{0.0009114, -0.0002287}, + {0.0048085, -0.0012234}, + {0.1898195, -0.0514088}, + {0.0069596, -0.0137274}, + {0.5779562, -0.1299196}, + {0.1954391, -0.1192217}, + {0.1162553, 0.0397585}, + {0.0030268, 0.3846543}, + {-0.0006565, 0.4816006}, + {0.0003234, 0.2414336}, + {-0.0000648, 0.0043192}}, + std::vector{5, 2}, std::vector{5, 0})})}, + {41, + SlaterTypeAtom( + 41, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Nb + * + * Etot=-3753.597725705 Ekin=3753.597720324 + */ + SlaterTypeAtomicShell( + 0, + std::vector{69.224980, 51.473096, 42.500584, 30.023131, + 18.478494, 18.468216, + 10.314928, 7.800341, 6.414258, 4.657761, + 2.765297, + 1.901811, + 0.740290, + 0.656651}, + std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 3}, + std::vector>{ + {-0.0207875, 0.0455627, -0.0196595, 0.0074814, -0.0019209}, + {0.0257242, -0.0470486, 0.0207850, -0.0079572, 0.0020618}, + {0.9788028, -0.3925830, 0.1654445, -0.0633958, 0.0163216}, + {-0.0282611, 0.1083254, -0.0379852, 0.0126932, -0.0030020}, + {-0.0300606, 0.2805837, -0.3826565, 0.1809874, -0.0489758}, + {0.0769261, 0.6753090, -0.3711814, 0.1544191, -0.0406997}, + {-0.0038361, -0.0410331, 0.2815037, -0.1235122, 0.0299072}, + {-0.0016970, -0.0268361, -0.0644218, -0.2264745, + 0.0843253}, + {0.0084896, 0.1100242, 1.0496388, -0.6930958, 0.2138689}, + {-0.0008054, -0.0068085, -0.0176980, -0.1515771, + 0.0093458}, + {0.0001100, 0.0006478, 0.0056489, 1.4016765, -0.3456983}, + {-0.0000300, -0.0002029, -0.0005838, 0.1174194, + -0.3368801}, + {0.0000039, 0.0000222, 0.0000622, -0.0058731, 1.1020828}, + {-0.0000017, -0.0000126, -0.0000399, -0.0000076, + 0.0845055}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{61.188113, 51.173261, 31.939090, 25.360587, + 18.624521, 12.519467, 8.779237, 6.486416, + 2.181603, 1.942735, 0.656651}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0095873, -0.0064429, -0.0028775}, + {-0.0172981, -0.0116229, -0.0052050}, + {0.3115825, 0.1684661, 0.0697544}, + {0.3837879, 0.1909675, 0.0749692}, + {0.3185574, 0.3236150, 0.1577560}, + {0.0914658, -0.1993589, -0.1638871}, + {0.0011490, -0.7640055, -0.2818878}, + {0.0001244, -0.3019044, -0.5174511}, + {0.0000384, 0.0053615, -0.8453690}, + {-0.0000804, -0.0089047, 2.1048178}, + {0.0000002, -0.0000132, 0.0019857}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{43.214432, 33.016274, 14.004307, 13.637693, + 8.606973, 6.975387, 4.590202, 2.663261, + 1.622145, 1.012512, 0.656651}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3, 3, 3, 3}, + std::vector>{{0.0009259, -0.0002370}, + {0.0046595, -0.0012064}, + {0.1845676, -0.0480327}, + {0.0117910, -0.0108282}, + {0.6092961, -0.1478087}, + {0.2100029, -0.1227696}, + {0.0698855, 0.0663925}, + {0.0011129, 0.4007115}, + {0.0000262, 0.4558844}, + {0.0000696, 0.2598285}, + {-0.0000116, 0.0058349}}, + std::vector{5, 4}, std::vector{5, 0})})}, + {42, + SlaterTypeAtom( + 42, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Mo + * + * Etot=-3975.549497368 Ekin=3975.54949911 + */ + SlaterTypeAtomicShell( + 0, + std::vector{70.970218, 52.859118, 43.594250, 30.932320, + 19.096160, 19.034201, + 10.703418, 8.196596, 6.754842, 5.299063, + 2.917595, + 2.061635, + 0.766969, + 0.667426}, + std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 3}, + std::vector>{ + {-0.0215607, 0.0455870, -0.0197491, 0.0076467, -0.0019463}, + {0.0259515, -0.0464268, 0.0206067, -0.0080211, 0.0020747}, + {0.9787856, -0.3926623, 0.1665049, -0.0649656, 0.0166004}, + {-0.0285316, 0.1078837, -0.0378021, 0.0128633, -0.0028652}, + {-0.0308321, 0.2926818, -0.3864484, 0.1859491, -0.0506314}, + {0.0784890, 0.6598986, -0.3646561, 0.1546092, -0.0407134}, + {-0.0037055, -0.0427041, 0.3122055, -0.1343980, 0.0305835}, + {-0.0014479, -0.0252897, -0.0286266, -0.2460812, + 0.0933510}, + {0.0085161, 0.1181144, 0.9712118, -0.6113319, 0.2025343}, + {-0.0011190, -0.0113283, -0.0014743, -0.2268674, + 0.0205952}, + {0.0000728, 0.0005304, 0.0042619, 1.3814335, -0.3400054}, + {-0.0000201, -0.0001898, -0.0000973, 0.1491612, + -0.3285032}, + {0.0000019, 0.0000139, 0.0000020, -0.0057063, 1.0755090}, + {-0.0000008, -0.0000101, -0.0000090, -0.0002989, + 0.0968801}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{67.532635, 55.500761, 33.311169, 26.716574, + 19.618106, 13.014445, 9.180252, 6.831291, + 2.310849, 2.054575, 0.667426}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0063586, -0.0042897, -0.0020197}, + {-0.0129245, -0.0087687, -0.0041490}, + {0.2871732, 0.1502529, 0.0639549}, + {0.3570015, 0.1695017, 0.0674084}, + {0.3400397, 0.3047416, 0.1527488}, + {0.1139194, -0.1282251, -0.1384363}, + {-0.0001065, -0.7567888, -0.2776544}, + {0.0005742, -0.3264058, -0.5533700}, + {0.0001843, 0.0069826, -0.8546911}, + {-0.0002866, -0.0114316, 2.1284585}, + {-0.0000029, -0.0000264, 0.0017645}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{44.896919, 34.167168, 16.927667, 14.083737, + 8.794719, 7.132066, 4.695625, 2.791184, + 1.721238, 1.089989, 0.667426}, + std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3}, + std::vector>{{0.0008596, -0.0002537}, + {0.0044399, -0.0013349}, + {0.0047783, 0.0051453}, + {0.1969213, -0.0649623}, + {0.6297033, -0.1740255}, + {0.1950172, -0.1314272}, + {0.0548687, 0.0936650}, + {0.0004897, 0.4339458}, + {0.0001432, 0.4488221}, + {-0.0000627, 0.2219144}, + {0.0000124, 0.0029497}}, + std::vector{5, 5}, std::vector{5, 0})})}, + {43, + SlaterTypeAtom( + 43, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Tc + * + * Etot=-4204.788734656 Ekin=4204.788744213 + */ + SlaterTypeAtomicShell( + 0, + std::vector{74.164305, 54.792743, 44.805211, 32.289572, + 20.180572, 20.132338, + 11.529383, 8.882526, 7.851249, 5.980539, + 3.063907, + 2.193010, + 0.862897, + 0.680109}, + std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 2}, + std::vector>{ + {-0.0219095, 0.0415437, -0.0179065, 0.0070424, -0.0017797}, + {0.0269516, -0.0445812, 0.0198090, -0.0079018, 0.0020377}, + {0.9754829, -0.3853652, 0.1639985, -0.0652693, 0.0166127}, + {-0.0300293, 0.1009901, -0.0329439, 0.0103547, -0.0020786}, + {-0.0320959, 0.3592739, -0.3972245, 0.1936762, -0.0534145}, + {0.0839449, 0.5749670, -0.3158886, 0.1347856, -0.0360144}, + {-0.0035569, -0.0582885, 0.3800262, -0.1391842, 0.0301671}, + {-0.0007969, -0.0219463, 0.1675627, -0.2709719, 0.1101126}, + {0.0074374, 0.1449735, 0.5712894, -0.1630909, 0.0945927}, + {-0.0004738, -0.0036422, 0.1294286, -0.6793490, 0.1191161}, + {0.0000254, 0.0000299, 0.0043304, 1.4442081, -0.3332448}, + {-0.0000069, -0.0000443, -0.0002813, 0.1216703, + -0.3433390}, + {0.0000008, 0.0000065, 0.0000825, -0.0008762, 0.6036055}, + {-0.0000004, -0.0000038, -0.0000480, 0.0004937, + 0.5643350}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{66.630255, 55.413772, 34.081682, 27.355959, + 20.428471, 14.321864, 9.543653, 7.107659, + 2.425902, 2.175861, 0.680109}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0074757, -0.0052891, -0.0027077}, + {-0.0140336, -0.0099752, -0.0051234}, + {0.2820514, 0.1530758, 0.0709520}, + {0.3351059, 0.1606575, 0.0689970}, + {0.2995358, 0.2919110, 0.1620222}, + {0.1766295, -0.0898887, -0.1394585}, + {0.0015497, -0.7672772, -0.2985973}, + {0.0001183, -0.3328028, -0.5791179}, + {0.0001046, 0.0066631, -0.8629667}, + {-0.0001818, -0.0111822, 2.1558945}, + {-0.0000009, -0.0000173, 0.0016813}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{47.460462, 35.858566, 19.502703, 14.581944, + 9.140374, 7.498466, 5.110192, 3.054737, + 1.987935, 1.308653, 0.680109}, + std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3}, + std::vector>{{0.0007022, -0.0002580}, + {0.0038386, -0.0014443}, + {0.0033116, 0.0030540}, + {0.1955376, -0.0681994}, + {0.6302851, -0.1990100}, + {0.1826545, -0.1444734}, + {0.0660937, 0.0882628}, + {0.0009246, 0.4470187}, + {0.0001187, 0.4725979}, + {-0.0000382, 0.1798436}, + {0.0000065, 0.0010160}}, + std::vector{5, 5}, std::vector{5, 0})})}, + {44, + SlaterTypeAtom( + 44, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ru + * + * Etot=-4441.539484252 Ekin=4441.539473165 + */ + SlaterTypeAtomicShell( + 0, + std::vector{75.587991, 56.101603, 45.917485, 33.095826, + 20.646878, 20.626049, + 11.711121, 9.098967, 7.950497, 6.803507, + 3.167893, + 2.231223, + 0.817674, + 0.666974}, + std::vector{1, 3, 1, 4, 2, 3, 4, 4, 2, 2, 2, 2, 2, 2}, + std::vector>{ + {0.0232844, 0.0427250, -0.0185471, 0.0073663, -0.0017416}, + {-0.0274222, -0.0443646, 0.0198170, -0.0079812, 0.0019308}, + {-0.9760985, -0.3870782, 0.1657759, -0.0665739, 0.0158502}, + {0.0306301, 0.1033482, -0.0349013, 0.0113269, -0.0021273}, + {-0.0848102, 0.5740429, -0.3173127, 0.1366179, -0.0342669}, + {0.0322299, 0.3630361, -0.4040189, 0.1986110, -0.0513852}, + {0.0037650, -0.0543563, 0.3882453, -0.1406479, 0.0288306}, + {0.0006079, -0.0189611, 0.0943775, -0.2616184, 0.1029374}, + {-0.0089046, 0.1460586, 0.4532919, 0.0937876, 0.0526167}, + {0.0017707, -0.0155637, 0.3080575, -0.9162615, 0.1498782}, + {-0.0000240, 0.0000402, 0.0054792, 1.3957461, -0.3527653}, + {0.0000059, -0.0000458, -0.0004548, 0.1378832, -0.2507132}, + {-0.0000006, 0.0000053, 0.0001380, -0.0006417, 0.5876874}, + {0.0000004, -0.0000074, -0.0000907, -0.0011817, + 0.5402123}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{68.619796, 56.514248, 33.820701, 27.555949, + 21.389947, 15.693563, 9.931706, 7.447787, + 2.569516, 2.280173, 0.666974}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0050486, -0.0041061, -0.0024685}, + {-0.0102848, -0.0083052, -0.0049999}, + {0.2701542, 0.1518429, 0.0792914}, + {0.2931985, 0.1382257, 0.0646754}, + {0.2132710, 0.2520952, 0.1652811}, + {0.2983828, -0.0182836, -0.1378165}, + {0.0029538, -0.7586737, -0.2946319}, + {-0.0002784, -0.3539394, -0.6032269}, + {0.0000480, 0.0088514, -0.8681875}, + {-0.0001129, -0.0145826, 2.1712717}, + {-0.0000001, -0.0000295, 0.0015824}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{48.181841, 36.523583, 17.717806, 16.634643, + 9.655157, 7.941762, 5.347505, 3.199141, + 1.968988, 1.217727, 0.666974}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3, 3, 3, 3}, + std::vector>{{0.0007669, -0.0002571}, + {0.0041056, -0.0014038}, + {0.1072652, -0.0318848}, + {0.0733546, -0.0289637}, + {0.6346140, -0.1961167}, + {0.1971960, -0.1545370}, + {0.0680989, 0.1002518}, + {0.0010400, 0.4581675}, + {0.0004065, 0.4503422}, + {0.0000600, 0.2095372}, + {0.0000119, 0.0029183}}, + std::vector{5, 5}, std::vector{5, 2})})}, + {45, + SlaterTypeAtom( + 45, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Rh + * + * Etot=-4685.881699827 Ekin=4685.881694241 + */ + SlaterTypeAtomicShell( + 0, + std::vector{77.024171, 57.422340, 46.951633, 33.967751, + 21.231867, 21.219242, + 12.051536, 9.357721, 8.131190, 6.958132, + 3.298265, + 2.284775, + 0.825117, + 0.665761}, + std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 2}, + std::vector>{ + {-0.0234303, 0.0431745, -0.0188112, 0.0075587, -0.0017153}, + {0.0267584, -0.0434916, 0.0195000, -0.0079073, 0.0018354}, + {0.9766496, -0.3882523, 0.1671637, -0.0679417, 0.0155290}, + {-0.0304873, 0.1027462, -0.0348174, 0.0117894, -0.0021563}, + {-0.0319308, 0.3696220, -0.4058314, 0.2013116, -0.0499831}, + {0.0847538, 0.5639108, -0.3120984, 0.1372687, -0.0331423}, + {-0.0034107, -0.0594986, 0.4104920, -0.1665171, 0.0342975}, + {-0.0008051, -0.0194587, 0.0915771, -0.3036682, 0.1120336}, + {0.0078500, 0.1621138, 0.4608221, -0.0619054, 0.0985604}, + {-0.0010981, -0.0230732, 0.2776354, -0.7187318, 0.0833338}, + {0.0000027, 0.0002728, 0.0051626, 1.4100085, -0.3540430}, + {0.0000026, -0.0001313, -0.0002238, 0.1346605, -0.2201497}, + {-0.0000015, 0.0000284, 0.0000835, -0.0014940, 0.5636576}, + {0.0000010, -0.0000215, -0.0000516, 0.0002571, 0.5515493}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{70.788924, 58.080359, 34.589353, 28.182221, + 22.750752, 16.701338, 10.300968, 7.763781, + 2.693156, 2.388176, 0.665761}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0045047, -0.0037801, -0.0025272}, + {-0.0094416, -0.0078492, -0.0052435}, + {0.2444900, 0.1342656, 0.0764002}, + {0.2515044, 0.1026535, 0.0481172}, + {0.1487164, 0.1998676, 0.1495745}, + {0.4188709, 0.0917079, -0.0959767}, + {0.0037532, -0.7534710, -0.2973272}, + {-0.0005301, -0.3688023, -0.6254309}, + {0.0000232, 0.0102028, -0.8709591}, + {-0.0000853, -0.0167588, 2.1847584}, + {0.0000003, -0.0000343, 0.0015338}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{48.021841, 36.790557, 19.119353, 17.773712, + 10.020134, 8.170279, 5.403773, 3.223903, + 1.964992, 1.227727, 0.665761}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3, 3, 3, 3}, + std::vector>{{0.0009286, -0.0003408}, + {0.0046539, -0.0017507}, + {0.0855810, -0.0256817}, + {0.0822445, -0.0321380}, + {0.6544581, -0.2153404}, + {0.2038421, -0.1730314}, + {0.0524595, 0.1507610}, + {0.0010945, 0.4976056}, + {0.0004051, 0.4298886}, + {0.0001290, 0.1650297}, + {0.0000004, 0.0007133}}, + std::vector{5, 5}, std::vector{5, 3})})}, + {46, + SlaterTypeAtom( + 46, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Pd + * + * Etot=-4937.921019011 Ekin=4937.921019835 + */ + SlaterTypeAtomicShell( + 0, + std::vector{95.004581, 65.455382, 48.666335, 36.523802, + 35.930115, 32.224650, 19.506212, 16.996951, + 12.296306, 7.791419, 3.447402, 2.734925, + 0.998788, 0.819759}, + std::vector{1, 3, 1, 2, 3, 4, 2, 4, 4, 2, 2, 3, 2, 1}, + std::vector>{ + {-0.0065116, -0.0074969, 0.0037378, 0.0012466}, + {0.0128186, 0.0134169, -0.0068092, -0.0021674}, + {0.9262564, 0.3124149, -0.1361160, -0.0551328}, + {0.1171537, 0.2167267, -0.1884784, -0.1745136}, + {-0.0385269, -0.0557486, -0.0723338, -0.1256310}, + {0.0085097, -0.0362660, -0.0650638, -0.1202308}, + {-0.0057155, -1.0991398, 1.0491518, 1.0316248}, + {0.0005375, -0.0248751, 0.0402924, 0.3689975}, + {-0.0006088, 0.0013077, -0.3485029, 0.2636284}, + {0.0006199, -0.0022260, -0.9579142, -2.0542967}, + {-0.0000306, 0.0003207, -0.0061267, 1.4490671}, + {0.0000568, -0.0002444, 0.0007871, 0.1039562}, + {0.0000839, -0.0003416, 0.0010208, -0.0119308}, + {-0.0001308, 0.0005348, -0.0016359, 0.0201819}}, + std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{72.015150, 59.578992, 36.479116, 30.006145, + 24.034672, 17.033197, 10.715216, 8.150158, + 2.806387, 2.467078, 0.819759}, + std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, + std::vector>{ + {-0.0054593, -0.0041170, -0.0029942}, + {-0.0106678, -0.0080445, -0.0058879}, + {0.2334683, 0.1174424, 0.0682619}, + {0.2187363, 0.0776364, 0.0311137}, + {0.2042107, 0.1862776, 0.1419942}, + {0.4113571, 0.1565152, -0.0594948}, + {0.0029849, -0.7262872, -0.2709552}, + {-0.0002034, -0.4038500, -0.6594669}, + {0.0001552, 0.0142393, -0.9139537}, + {-0.0002740, -0.0224917, 2.2272338}, + {-0.0000024, -0.0000745, 0.0024681}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{48.681034, 37.530522, 20.726814, 16.600467, + 10.405856, 7.629025, 5.600123, 3.476758, + 2.106938, 1.250135, 0.819759}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0009741, -0.0003947}, + {0.0046706, -0.0019555}, + {-0.0137973, 0.0125953}, + {0.1879478, -0.0744232}, + {0.5063660, -0.1043247}, + {0.3362414, -0.2573355}, + {0.0408972, 0.1347941}, + {0.0011194, 0.4653239}, + {0.0000858, 0.4237954}, + {-0.0000127, 0.2203384}, + {0.0000048, 0.0191275}}, + std::vector{5, 5}, std::vector{5, 5})})}, + {47, + SlaterTypeAtom( + 47, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Ag + * + * Etot=-5197.698467674 Ekin=5197.698468984 + */ + SlaterTypeAtomicShell( + 0, + std::vector{81.922545, 60.961344, 49.339744, 36.344474, + 22.846089, 22.824480, + 13.009377, 9.794366, 8.903696, 4.446178, + 3.589317, + 2.519920, + 0.826013, + 0.663294}, + std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 2}, + std::vector>{ + {-0.0249463, 0.0397871, -0.0173562, 0.0070924, -0.0014801}, + {0.0279319, -0.0405433, 0.0182861, -0.0075458, 0.0015959}, + {0.9727086, -0.3810597, 0.1654469, -0.0685857, 0.0143847}, + {-0.0337753, 0.0969467, -0.0318908, 0.0107924, -0.0019778}, + {-0.0362467, 0.4275905, -0.4139058, 0.2086400, -0.0461251}, + {0.0960288, 0.4841259, -0.2675541, 0.1246272, -0.0271509}, + {-0.0042042, -0.0824896, 0.4962657, -0.2527818, 0.0525889}, + {-0.0009434, -0.0269850, 0.2221040, -0.5035254, 0.1374074}, + {0.0082152, 0.1886970, 0.4960442, -0.5095789, 0.1320003}, + {-0.0001941, -0.0005026, 0.0282383, -0.1083021, + -0.0494609}, + {0.0001426, 0.0004284, -0.0086790, 1.4622619, -0.2588647}, + {-0.0000249, -0.0001368, 0.0017522, 0.1661500, -0.2187850}, + {0.0000029, 0.0000216, -0.0001031, -0.0002104, 0.5413805}, + {-0.0000019, -0.0000145, 0.0000631, 0.0004717, 0.5502496}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 0}), + SlaterTypeAtomicShell( + 1, + std::vector{58.031368, 51.182468, 33.533569, 23.909244, + 19.551930, 10.860119, 8.237653, 3.358709, + 2.956246, 1.903964, 0.663294}, + std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 2}, + std::vector>{ + {-0.0119946, 0.0277335, -0.0192415}, + {-0.0145273, 0.0321879, -0.0221456}, + {-0.0910690, 0.1548314, -0.1056304}, + {0.9163004, -0.6168692, 0.3096237}, + {0.2254388, -0.0961471, -0.0107746}, + {0.0061803, 0.7911584, -0.3417783}, + {-0.0019624, 0.3369847, -0.6569599}, + {-0.0007372, -0.0138382, -0.3915365}, + {0.0008735, 0.0238263, 1.7235547}, + {0.0000515, 0.0000646, 0.0795092}, + {-0.0000051, -0.0000051, 0.0004692}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{53.296212, 40.214567, 21.872645, 17.024065, + 10.708021, 7.859216, 5.770205, 3.610289, + 2.243262, 1.397570, 0.663294}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0006646, -0.0002936}, + {0.0037211, -0.0016839}, + {-0.0072310, 0.0092799}, + {0.1799224, -0.0743431}, + {0.5205360, -0.1179494}, + {0.3265622, -0.2809146}, + {0.0373867, 0.1653040}, + {0.0007434, 0.4851980}, + {0.0001743, 0.4317110}, + {-0.0000474, 0.1737644}, + {0.0000083, 0.0013751}}, + std::vector{5, 5}, std::vector{5, 5})})}, + {48, + SlaterTypeAtom( + 48, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Cd + * + * Etot=-5465.133137188 Ekin=5465.133128301 + */ + SlaterTypeAtomicShell( + 0, + std::vector{83.516231, 62.584694, 50.503156, 37.421392, + 23.543997, 23.541419, 13.502173, + 10.284092, 9.381965, 5.195588, 3.843181, + 2.816065, + 0.968171, + 0.727812}, + std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 2}, + std::vector>{ + {-0.0262527, 0.0399346, -0.0174771, 0.0072349, -0.0017034}, + {0.0278638, -0.0388316, 0.0175762, -0.0073673, 0.0017715}, + {0.9722572, -0.3803997, 0.1659283, -0.0697793, 0.0165520}, + {-0.0354335, 0.0964796, -0.0321859, 0.0108675, -0.0020934}, + {-0.0376474, 0.4438033, -0.4146711, 0.2127212, -0.0541342}, + {0.1006402, 0.4577397, -0.2531795, 0.1200659, -0.0300342}, + {-0.0040385, -0.0861852, 0.5088309, -0.2482762, 0.0562245}, + {-0.0009005, -0.0250434, 0.2604848, -0.5139857, 0.1660909}, + {0.0081164, 0.2000684, 0.4224946, -0.4422349, 0.1423706}, + {-0.0000454, -0.0022550, 0.0412859, -0.2974854, + -0.0242428}, + {0.0000091, 0.0013520, -0.0070211, 1.5038237, -0.2301713}, + {0.0000032, -0.0004150, 0.0024176, 0.2473646, -0.3672162}, + {-0.0000011, 0.0000415, -0.0001127, -0.0001749, 0.6462728}, + {0.0000007, -0.0000243, 0.0000644, 0.0001399, 0.4865533}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{60.437885, 53.012348, 34.580438, 24.629908, + 19.895718, 11.175126, 8.476139, 4.269777, + 3.164214, 2.145405, 0.727812}, + std::vector{2, 3, 3, 2, 3, 3, 3, 2, 2, 2, 2}, + std::vector>{ + {-0.0173275, 0.0271937, -0.0177497}, + {-0.0215550, 0.0329742, -0.0213434}, + {-0.1185046, 0.1545282, -0.0998002}, + {0.9550080, -0.6144704, 0.3005211}, + {0.2245251, -0.1078982, -0.0034551}, + {0.0034041, 0.8022408, -0.3615306}, + {-0.0000009, 0.3321057, -0.6836458}, + {-0.0006380, 0.0110873, 0.2962730}, + {0.0003332, -0.0000626, 1.0626495}, + {-0.0001008, 0.0002263, 0.1176349}, + {0.0000051, -0.0000021, 0.0008824}}, + std::vector{3, 3, 3}, std::vector{3, 3, 3}), + SlaterTypeAtomicShell( + 2, + std::vector{51.167417, 39.515824, 20.925917, 17.638488, + 10.839796, 7.941688, 6.801382, 3.849955, + 2.417483, 1.559278, 0.727812}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0009064, -0.0003999}, + {0.0043120, -0.0019498}, + {-0.0232941, 0.0209998}, + {0.1977432, -0.0922260}, + {0.5717083, -0.1242668}, + {0.2456392, -0.4311272}, + {0.0604243, 0.2825314}, + {0.0036183, 0.5211361}, + {-0.0005902, 0.4469071}, + {0.0001645, 0.1356698}, + {-0.0000215, 0.0003908}}, + std::vector{5, 5}, std::vector{5, 5})})}, + {49, + SlaterTypeAtom( + 49, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for In + * + * Etot=-5740.169150772 Ekin=5740.169150632 + */ + SlaterTypeAtomicShell( + 0, + std::vector{78.931670, 59.837425, 50.067547, 35.479347, + 23.025101, 23.015102, 17.915983, 13.827518, + 10.265558, 3.763681, 2.140831, 1.711542, + 0.959206, 0.628144}, + std::vector{1, 3, 1, 4, 3, 2, 2, 4, 4, 2, 2, 2, 2, 2}, + std::vector>{ + {-0.0142157, 0.0546513, -0.0233526, 0.0092950, -0.0025125}, + {0.0175006, -0.0480712, 0.0211407, -0.0085762, 0.0022335}, + {0.9859097, -0.4174548, 0.1816464, -0.0764116, 0.0206063}, + {-0.0178604, 0.1080631, -0.0285980, 0.0043357, -0.0019926}, + {-0.0139916, 0.1899635, -0.5747991, 0.4100931, -0.1127555}, + {0.0471222, 0.5140674, -0.7205153, 0.5401772, -0.1542355}, + {0.0004136, 0.3007600, 0.8087809, -0.8291304, 0.2421598}, + {0.0002230, 0.0030729, 0.7432703, -0.5467518, 0.1661975}, + {-0.0001413, -0.0004854, 0.3022462, -0.6065028, 0.1970415}, + {0.0000827, -0.0001266, 0.0107650, 1.5446567, -0.4929401}, + {-0.0001140, -0.0000454, -0.0045254, 0.0499097, + -0.6818490}, + {0.0000897, 0.0000453, 0.0030485, -0.0151329, 0.6092617}, + {-0.0000197, -0.0000123, -0.0005282, 0.0011629, 0.9732952}, + {0.0000058, 0.0000039, 0.0001411, -0.0002013, 0.0233062}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{60.501482, 53.257212, 34.960599, 24.975942, + 20.116604, 11.258653, 9.424572, 4.754638, + 3.625842, 2.688752, 2.453862, 0.824472, + 0.628144}, + std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 3, 2, 2, 2}, + std::vector>{ + {0.0173853, -0.0306241, -0.0202965, 0.0044821}, + {0.0210311, -0.0359791, -0.0236607, 0.0052172}, + {0.1171843, -0.1678469, -0.1100237, 0.0242693}, + {-0.9663332, 0.6518362, 0.3308470, -0.0691407}, + {-0.2129668, 0.1035377, 0.0000548, 0.0035886}, + {0.0028118, -0.8037595, -0.2157447, 0.0363128}, + {-0.0098008, -0.1741340, -0.6283409, 0.1606011}, + {-0.0171060, 0.3782962, 0.4313917, -0.0621297}, + {0.0347689, -0.8592254, 0.0293450, -0.1555203}, + {0.0112176, -0.3153626, -0.5834057, -0.0742979}, + {-0.0230396, 0.6354652, 1.3763632, -0.1743228}, + {0.0000491, -0.0002946, 0.0010460, 0.5626616}, + {-0.0000274, 0.0001312, -0.0001678, 0.5436137}}, + std::vector{3, 3, 3, 1}, std::vector{3, 3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{55.317221, 41.994493, 21.613292, 19.210472, + 11.680393, 8.644928, 6.351845, 3.983040, + 2.589850, 1.716691, 0.628144}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0007438, -0.0003637}, + {0.0040391, -0.0020226}, + {-0.0598389, 0.0428431}, + {0.2042584, -0.1058276}, + {0.5030443, -0.1202876}, + {0.3587071, -0.3285544}, + {0.0474870, 0.1665113}, + {0.0001790, 0.5253817}, + {0.0003136, 0.4479958}, + {-0.0000944, 0.1029379}, + {0.0000070, 0.0003100}}, + std::vector{5, 5}, std::vector{5, 5})})}, + {50, + SlaterTypeAtom( + 50, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Sn + * + * Etot=-6022.931689355 Ekin=6022.931688354 + */ + SlaterTypeAtomicShell( + 0, + std::vector{80.455846, 61.077522, 51.100199, 36.186771, + 23.454426, 23.445269, 18.620156, 14.151788, + 10.492947, 3.907598, 2.390486, 1.849969, + 1.078565, 0.728067}, + std::vector{1, 3, 1, 4, 3, 2, 2, 4, 4, 2, 2, 2, 2, 2}, + std::vector>{ + {-0.0144977, 0.0553118, -0.0237180, 0.0095810, -0.0028319}, + {0.0174734, -0.0481743, 0.0212480, -0.0087058, 0.0024527}, + {0.9862892, -0.4189688, 0.1830855, -0.0780882, 0.0228900}, + {-0.0179256, 0.1106680, -0.0298278, 0.0053864, -0.0029306}, + {-0.0137471, 0.1716616, -0.6055901, 0.4433990, -0.1291051}, + {0.0471833, 0.4931897, -0.8110250, 0.6352886, -0.1933617}, + {0.0000230, 0.3362926, 0.9229662, -0.9542441, 0.2946869}, + {0.0002655, 0.0034871, 0.7575007, -0.5789994, 0.1922979}, + {-0.0001719, -0.0006488, 0.2915521, -0.6151320, 0.2150205}, + {0.0001192, -0.0000670, 0.0106519, 1.5908849, -0.5092645}, + {-0.0001507, -0.0001212, -0.0038822, 0.0157757, + -0.7607948}, + {0.0001101, 0.0001008, 0.0022045, 0.0041426, 0.6259933}, + {-0.0000283, -0.0000276, -0.0004316, -0.0008121, + 0.9907551}, + {0.0000083, 0.0000085, 0.0001092, 0.0002816, 0.0244081}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{61.677788, 54.522439, 35.964661, 25.612520, + 20.778057, 11.733191, 9.474605, 4.444605, + 3.619249, 2.253177, 2.247672, 0.955341, + 0.728067}, + std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2}, + std::vector>{ + {0.0161149, 0.0277049, -0.0192541, 0.0051882}, + {0.0188180, 0.0314146, -0.0216506, 0.0058165}, + {0.1066856, 0.1484704, -0.1019300, 0.0274402}, + {-0.9448192, -0.6168577, 0.3168417, -0.0789461}, + {-0.2201772, -0.1127965, -0.0001023, 0.0056554}, + {-0.0014636, 0.7761142, -0.2749161, 0.0595664}, + {-0.0026237, 0.2995494, -0.7029132, 0.2133200}, + {-0.0051379, -0.1569917, 0.1829855, 0.0530090}, + {0.0069814, 0.2401865, 1.0783529, -0.3399077}, + {-0.0003514, -0.0343728, 0.1739445, -0.3851452}, + {-0.0000026, 0.0118788, -0.0369183, 0.0776064}, + {0.0000494, -0.0006735, 0.0027850, 0.7346774}, + {-0.0000249, 0.0002595, -0.0007700, 0.4209948}}, + std::vector{3, 3, 3, 2}, std::vector{3, 3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{55.746534, 42.546716, 22.054380, 19.421508, + 11.855840, 9.048137, 7.315308, 4.324680, + 2.880503, 1.913171, 0.728067}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0007571, -0.0003966}, + {0.0039293, -0.0021240}, + {-0.0494597, 0.0412734}, + {0.1996605, -0.1112105}, + {0.5218006, -0.1074823}, + {0.2844154, -0.3901734}, + {0.0938120, 0.1673586}, + {0.0024575, 0.5215272}, + {-0.0001862, 0.4827935}, + {0.0000049, 0.1040839}, + {-0.0000019, 0.0004031}}, + std::vector{5, 5}, std::vector{5, 5})})}, + {51, + SlaterTypeAtom( + 51, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Sb + * + * Etot=-6313.48531364 Ekin=6313.485313897 + */ + SlaterTypeAtomicShell( + 0, + std::vector{81.669053, 62.093595, 52.030871, 36.759376, + 23.815342, 23.814678, 19.636087, 14.494462, + 10.724371, 4.044819, 2.384963, 2.360123, + 1.204949, 0.818182}, + std::vector{1, 3, 1, 4, 3, 2, 2, 4, 4, 2, 3, 2, 2, 2}, + std::vector>{ + {-0.0134638, -0.0566828, 0.0243091, 0.0098924, -0.0031373}, + {0.0165381, 0.0487504, -0.0214849, -0.0088482, 0.0026430}, + {0.9868225, 0.4224765, -0.1852130, -0.0799153, 0.0249416}, + {-0.0172073, -0.1137046, 0.0304473, 0.0054239, -0.0037421}, + {-0.0124990, -0.1251989, 0.6819661, 0.5277022, -0.1585936}, + {0.0454536, -0.4273076, 1.0660930, 0.8994842, -0.2834488}, + {-0.0010285, -0.4438770, -1.2403659, -1.2924573, + 0.4094224}, + {0.0003053, -0.0042354, -0.7713220, -0.6111574, 0.2166477}, + {-0.0002028, 0.0009317, -0.2837013, -0.6259397, 0.2298345}, + {0.0001734, -0.0001021, -0.0100942, 1.6523122, -0.5054422}, + {0.0001234, -0.0001953, -0.0014736, 0.0205380, 0.4902574}, + {-0.0001884, 0.0002811, 0.0031291, -0.0288217, -0.7170314}, + {-0.0000311, 0.0000509, 0.0001909, -0.0021243, 1.0659010}, + {0.0000093, -0.0000157, -0.0000390, 0.0006083, 0.0307137}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{62.951697, 55.728392, 36.852535, 26.182019, + 21.277839, 12.070084, 10.015351, 4.633217, + 3.778525, 2.345676, 2.323959, 1.067563, + 0.818182}, + std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2}, + std::vector>{ + {0.0155816, 0.0262122, -0.0188221, 0.0055849}, + {0.0179260, 0.0293208, -0.0208711, 0.0061790}, + {0.1020306, 0.1389143, -0.0984827, 0.0291815}, + {-0.9373856, -0.6041394, 0.3167541, -0.0869754}, + {-0.2221459, -0.1217624, 0.0062173, 0.0044981}, + {-0.0005588, 0.7411645, -0.2038949, 0.0427736}, + {-0.0035681, 0.3190643, -0.7393844, 0.2494446}, + {-0.0058771, -0.1995954, 0.3806189, 0.0026424}, + {0.0079479, 0.3036116, 0.8480010, -0.2827206}, + {-0.0003433, -0.0416820, 0.1816011, -0.5316514}, + {-0.0000411, 0.0143907, -0.0429905, 0.1536505}, + {0.0000746, -0.0010719, 0.0036478, 0.8387763}, + {-0.0000352, 0.0003834, -0.0012729, 0.3459677}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 0}), + SlaterTypeAtomicShell( + 2, + std::vector{56.325199, 43.270728, 23.861190, 19.352127, + 12.040675, 9.494720, 7.952780, 4.413147, + 2.960090, 1.974195, 0.818182}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0007560, -0.0004604}, + {0.0037287, -0.0023689}, + {-0.0169674, 0.0210008}, + {0.1735366, -0.0976386}, + {0.5423797, -0.0842374}, + {0.1962367, -0.4615684}, + {0.1532098, 0.2037659}, + {0.0032512, 0.5904422}, + {-0.0005976, 0.4506657}, + {0.0000981, 0.0669669}, + {-0.0000118, 0.0004180}}, + std::vector{5, 5}, std::vector{5, 5})})}, + {52, + SlaterTypeAtom( + 52, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for Te + * + * Etot=-6611.784051172 Ekin=6611.784057214 + */ + SlaterTypeAtomicShell( + 0, + std::vector{85.845242, 64.575316, 53.318205, 38.055728, + 23.183837, 23.181322, 20.472540, 14.954391, + 11.061281, 4.106440, 2.453937, 2.078816, + 1.341043, 0.848330}, + std::vector{1, 3, 1, 4, 4, 3, 2, 4, 4, 2, 3, 2, 2, 2}, + std::vector>{ + {0.0151999, -0.0498725, 0.0216044, 0.0088323, -0.0029369}, + {-0.0182834, 0.0468219, -0.0208689, -0.0087541, 0.0027536}, + {-0.9843584, 0.4110387, -0.1813028, -0.0791650, 0.0259641}, + {0.0214103, -0.1153153, 0.0332073, 0.0051485, -0.0036209}, + {0.0028794, 0.0617102, -0.2361289, -0.2021387, 0.0654362}, + {0.0440502, 0.0052970, 0.2336746, 0.1344749, -0.0356080}, + {-0.0826967, -1.0339644, 0.4473546, 0.1497841, -0.0473504}, + {0.0000206, -0.0041994, -0.7750755, -0.6218167, 0.2314581}, + {0.0001031, 0.0010196, -0.2957747, -0.6458092, 0.2493878}, + {-0.0001653, -0.0002770, -0.0117599, 1.7987180, + -0.5171862}, + {-0.0002593, -0.0006896, -0.0060266, 0.2953830, 1.0492647}, + {0.0003416, 0.0008877, 0.0091395, -0.4314743, -1.4033196}, + {0.0000063, 0.0000223, -0.0003707, 0.0156985, 1.2109880}, + {-0.0000035, -0.0000109, 0.0000523, -0.0013446, + 0.0337903}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{64.520612, 57.342579, 38.066026, 26.860842, + 21.909185, 12.422323, 10.518869, 4.865646, + 3.990216, 2.979535, 1.573641, 1.082552, + 0.848330}, + std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 2, 2, 2}, + std::vector>{ + {0.0144891, 0.0230789, -0.0170852, 0.0053763}, + {0.0160548, 0.0249203, -0.0182751, 0.0057448}, + {0.0931224, 0.1205088, -0.0880124, 0.0276365}, + {-0.9171997, -0.5733180, 0.3037345, -0.0884720}, + {-0.2316537, -0.1379155, 0.0182506, 0.0010960}, + {-0.0008947, 0.7025233, -0.1358468, 0.0235501}, + {-0.0035780, 0.3468900, -0.7774381, 0.2815596}, + {-0.0056813, -0.2234750, 0.5680195, -0.0382135}, + {0.0078514, 0.3492052, 0.5397718, -0.1099874}, + {-0.0003409, -0.0398439, 0.2374484, -0.6280083}, + {-0.0001520, 0.0035158, -0.0016545, 0.2602240}, + {0.0001445, -0.0019367, 0.0031985, 0.7459288}, + {-0.0000597, 0.0006263, -0.0007358, 0.2649131}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 1}), + SlaterTypeAtomicShell( + 2, + std::vector{57.659379, 44.352216, 24.129056, 19.832277, + 12.290430, 9.774302, 8.292981, 4.494608, + 3.020391, 1.937052, 0.848330}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0007132, -0.0004389}, + {0.0034987, -0.0022355}, + {-0.0180595, 0.0228285}, + {0.1743763, -0.1021000}, + {0.5675455, -0.0839308}, + {0.1497072, -0.5117118}, + {0.1740867, 0.2449969}, + {0.0027133, 0.6583887}, + {-0.0004911, 0.4093601}, + {0.0000534, 0.0350382}, + {-0.0000092, 0.0001836}}, + std::vector{5, 5}, std::vector{5, 5})})}, + {53, + SlaterTypeAtom( + 53, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for I + * + * Etot=-6917.980888325 Ekin=6917.980898267 + */ + SlaterTypeAtomicShell( + 0, + std::vector{90.775507, 67.802436, 55.080861, 39.986811, + 23.497728, 23.479689, 19.940176, 15.302284, + 11.327208, 4.191130, 2.668132, 2.302372, + 1.436633, 0.897975}, + std::vector{1, 3, 1, 4, 3, 4, 2, 4, 4, 2, 3, 2, 2, 2}, + std::vector>{ + {0.0210910, -0.0436467, 0.0193995, 0.0082873, -0.0028487}, + {-0.0235692, 0.0433924, -0.0198191, -0.0086432, 0.0028272}, + {-0.9790037, 0.3957606, -0.1762111, -0.0784868, 0.0267557}, + {0.0303279, -0.1135201, 0.0386087, 0.0108011, -0.0052902}, + {0.0794190, -0.0341450, 0.2259894, 0.1177502, -0.0327946}, + {0.0074855, 0.1489421, -0.2644256, -0.2074903, 0.0701377}, + {-0.1355617, -1.0627837, 0.4732098, 0.1630886, -0.0531779}, + {0.0014779, 0.0002187, -0.7815536, -0.6407296, 0.2479146}, + {-0.0005014, -0.0003227, -0.2920549, -0.6592307, + 0.2646822}, + {0.0004004, 0.0007952, -0.0130934, 1.9855630, -0.4921759}, + {0.0005376, 0.0007992, -0.0072692, 0.5181791, 1.1406449}, + {-0.0007565, -0.0011659, 0.0115033, -0.7992448, + -1.5440675}, + {-0.0000101, -0.0000038, -0.0002506, 0.0179623, 1.2088763}, + {0.0000046, 0.0000036, 0.0000380, -0.0015257, 0.0294759}}, + std::vector{1, 1, 1, 1, 1}, + std::vector{1, 1, 1, 1, 1}), + SlaterTypeAtomicShell( + 1, + std::vector{65.960053, 58.378207, 38.587026, 27.259158, + 22.203480, 12.897653, 11.549105, 5.203779, + 4.277522, 3.458100, 1.408252, 0.963088, + 0.897975}, + std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 2, 2, 2}, + std::vector>{ + {0.0140379, 0.0235585, -0.0185441, 0.0065216}, + {0.0161272, 0.0264122, -0.0205994, 0.0072266}, + {0.0932236, 0.1255009, -0.0973088, 0.0341602}, + {-0.9261995, -0.5899244, 0.3299415, -0.1049812}, + {-0.2227614, -0.1360554, 0.0185145, 0.0039554}, + {0.0061060, 0.4668668, 0.2243914, -0.1161332}, + {-0.0098136, 0.5427630, -1.0172720, 0.4048012}, + {-0.0071616, -0.2971175, 0.9310447, -0.1112487}, + {0.0104386, 0.4925415, -0.2390633, 0.2763217}, + {-0.0008598, -0.0721425, 0.5531025, -0.9278147}, + {-0.0001304, 0.0021008, 0.0035396, 0.6651689}, + {0.0003745, -0.0041354, 0.0009474, 0.7272596}, + {-0.0002868, 0.0029821, -0.0003325, -0.1331586}}, + std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 2}), + SlaterTypeAtomicShell( + 2, + std::vector{58.400845, 45.117174, 24.132009, 20.588554, + 12.624386, 10.217388, 8.680013, 4.627159, + 3.093797, 1.795536, 0.897975}, + std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, + std::vector>{{0.0007323, -0.0004544}, + {0.0034936, -0.0022398}, + {-0.0294994, 0.0330601}, + {0.1804500, -0.1129370}, + {0.5807380, -0.0728984}, + {0.1086146, -0.5296807}, + {0.2060658, 0.2335904}, + {0.0026186, 0.7203740}, + {-0.0005043, 0.3707250}, + {0.0000452, 0.0165929}, + {-0.0000121, -0.0001881}}, + std::vector{5, 5}, std::vector{5, 5})})}}; From 53b1555fa865d18609d6a926115abd44280a0989 Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Fri, 11 Aug 2023 16:41:03 -0700 Subject: [PATCH 05/21] evaluate_basis_functions with external storage --- .../atomic_densities/SlaterAtomicShell.hpp | 30 ++++++++++++++----- 1 file changed, 22 insertions(+), 8 deletions(-) diff --git a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp index 9a453a5..2d982bf 100644 --- a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp +++ b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp @@ -7,7 +7,7 @@ class SlaterTypeAtomicShell { using int_container = std::vector; using real_container = std::vector; using coefficient_container = std::vector; - + /// Angular momentum unsigned int _angular_momentum; /// Exponents @@ -32,14 +32,29 @@ class SlaterTypeAtomicShell { assert(_beta_occupations.size() == _orbital_coefficients[0].size()); }; + /// Evaluate number of basis functions + size_t number_of_basis_functions() const { + return _exponents.size(); + } + + /// Evaluate number of orbitals + size_t number_of_orbitals() const { + return _orbital_coefficients[0].size(); + } + /// Evaluates the basis functions std::vector evaluate_basis_functions(double r) { std::vector bf(_exponents.size()); + evaluate_basis_functions(r, bf.data()); + return bf; + } + + /// Same with external storage + void evaluate_basis_functions(double r, double *array) { for(size_t ix=0;ix evaluate_density(double r) { std::pair pair; @@ -66,10 +81,10 @@ class SlaterTypeAtomicShell { pair.first += _alpha_occupations[iorb] * orbital_density; pair.second += _beta_occupations[iorb] * orbital_density; } - + return pair; } - + /// Evaluate density gradient std::pair evaluate_density_gradient(double r); /// Evaluate kinetic energy density tau @@ -122,7 +137,7 @@ class SlaterTypeAtom { auto * shells() const { return _shells.data(); } /// Get i:th shell auto shell(size_t i) const { return _shells[i]; } - + /// Evaluate orbitals std::vector evaluate_orbitals(double r); /// Evaluate density gradient @@ -132,4 +147,3 @@ class SlaterTypeAtom { /// Evaluate density Laplacian std::pair evaluate_density_laplacian(double r); }; - From 25cd5f96b84f3b85e2f90ef989aa32745df8c81d Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Fri, 11 Aug 2023 16:53:26 -0700 Subject: [PATCH 06/21] Functions with external storage --- .../atomic_densities/SlaterAtomicShell.hpp | 154 +++++++++++------- 1 file changed, 96 insertions(+), 58 deletions(-) diff --git a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp index 2d982bf..f8a59fb 100644 --- a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp +++ b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp @@ -1,7 +1,7 @@ #pragma once -#include -#include #include +#include +#include class SlaterTypeAtomicShell { using int_container = std::vector; @@ -20,11 +20,23 @@ class SlaterTypeAtomicShell { int_container _alpha_occupations; /// Beta orbital occupations int_container _beta_occupations; + public: /// Dummy constructor SlaterTypeAtomicShell() = default; /// Constructor - SlaterTypeAtomicShell(unsigned int angular_momentum, const real_container & exponents, const int_container & quantum_numbers, const coefficient_container & coefficients, const int_container & alpha_occupations, const int_container & beta_occupations) : _angular_momentum(angular_momentum), _exponents(exponents), _quantum_numbers(quantum_numbers), _orbital_coefficients(coefficients), _alpha_occupations(alpha_occupations), _beta_occupations(beta_occupations) { + SlaterTypeAtomicShell(unsigned int angular_momentum, + const real_container &exponents, + const int_container &quantum_numbers, + const coefficient_container &coefficients, + const int_container &alpha_occupations, + const int_container &beta_occupations) + : _angular_momentum(angular_momentum), + _exponents(exponents), + _quantum_numbers(quantum_numbers), + _orbital_coefficients(coefficients), + _alpha_occupations(alpha_occupations), + _beta_occupations(beta_occupations) { // Size checks assert(_exponents.size() == _quantum_numbers.size()); assert(_exponents.size() == _orbital_coefficients.size()); @@ -33,82 +45,112 @@ class SlaterTypeAtomicShell { }; /// Evaluate number of basis functions - size_t number_of_basis_functions() const { - return _exponents.size(); - } + size_t number_of_basis_functions() const { return _exponents.size(); } /// Evaluate number of orbitals - size_t number_of_orbitals() const { - return _orbital_coefficients[0].size(); - } + size_t number_of_orbitals() const { return _orbital_coefficients[0].size(); } /// Evaluates the basis functions + void evaluate_basis_functions(double r, double *array) { + for(size_t ix = 0; ix < _exponents.size(); ix++) { + double normalization = + std::pow(2.0 * _exponents[ix], _quantum_numbers[ix] + 0.5) * + std::tgamma(2 * _quantum_numbers[ix] + 1); + array[ix] = normalization * std::pow(r, _quantum_numbers[ix] - 1) * + std::exp(-_exponents[ix] * r); + } + } + + /// Evaluates the basis functions; does memory allocation std::vector evaluate_basis_functions(double r) { std::vector bf(_exponents.size()); evaluate_basis_functions(r, bf.data()); return bf; } - /// Same with external storage - void evaluate_basis_functions(double r, double *array) { - for(size_t ix=0;ix evaluate_orbitals(double r) { std::vector bf(evaluate_basis_functions(r)); std::vector orbs(_orbital_coefficients.size()); - for(size_t iorb=0;iorb<_alpha_occupations.size();iorb++) { - orbs[iorb] = 0.0; - for(size_t ix=0;ix evaluate_density(double r) { - std::pair pair; - pair.first = pair.second = 0.0; + /// Helper to evaluate electron densities + double evaluate_density(const double *orbs, const int_container &occs) { + double density = 0.0; + for(size_t iorb = 0; iorb < occs.size(); iorb++) { + double orbital_density = std::pow(orbs[iorb], 2); + density += occs[iorb] * orbital_density; + } + return density; + } - // Evaluate orbitals + /// Evaluates alpha electron density from computed orbitals + double evaluate_alpha_density(const double *orbs) { + return evaluate_density(orbs, _alpha_occupations); + } + + /// Evaluates alpha electron density; computes orbitals + double evaluate_alpha_density(double r) { std::vector orbs(evaluate_orbitals(r)); - for(size_t iorb=0;iorb orbs(evaluate_orbitals(r)); + return evaluate_beta_density(orbs.data()); } /// Evaluate density gradient - std::pair evaluate_density_gradient(double r); + double evaluate_alpha_density_gradient(double r); + /// Evaluate density gradient + double evaluate_beta_density_gradient(double r); /// Evaluate kinetic energy density tau - std::pair evaluate_kinetic_energy_density(double r); + double evaluate_alpha_kinetic_energy_density(double r); + /// Evaluate kinetic energy density tau + double evaluate_beta_kinetic_energy_density(double r); + /// Evaluate density Laplacian + double evaluate_alpha_density_laplacian(double r); /// Evaluate density Laplacian - std::pair evaluate_density_laplacian(double r); + double evaluate_beta_density_laplacian(double r); /// Return angular momentum auto angular_momentum() const { return _angular_momentum; } /// Return pointer to quantum number array - auto* exponents_data() const { return _exponents.data(); } + auto *exponents_data() const { return _exponents.data(); } /// Fetch quantum number of i:th basis function auto exponent(size_t i) const { return _exponents[i]; } /// Return pointer to quantum number array - auto* quantum_numbers_data() const { return _quantum_numbers.data(); } + auto *quantum_numbers_data() const { return _quantum_numbers.data(); } /// Fetch quantum number of i:th basis function auto quantum_number(size_t i) const { return _quantum_numbers[i]; } /// Return pointer to orbital coefficients for ix:th exponent - auto* orbital_coefficients_data(int ix) const { return _orbital_coefficients[ix].data(); } + auto *orbital_coefficients_data(int ix) const { + return _orbital_coefficients[ix].data(); + } /// Fetch orbital coefficient of ix:th basis function in iorb:th orbital - auto quantum_number(size_t ix, size_t iorb) const { return _orbital_coefficients[ix][iorb]; } + auto quantum_number(size_t ix, size_t iorb) const { + return _orbital_coefficients[ix][iorb]; + } }; class SlaterTypeAtom { @@ -116,34 +158,30 @@ class SlaterTypeAtom { unsigned int _Z; /// Shells std::vector _shells; + public: /// Constructor - SlaterTypeAtom(unsigned int Z, const std::vector & shells) : _Z(Z), _shells(shells) {}; + SlaterTypeAtom(unsigned int Z, + const std::vector &shells) + : _Z(Z), _shells(shells){}; /// Deconstructor - ~SlaterTypeAtom() {}; + ~SlaterTypeAtom(){}; /// Evaluate density - std::pair evaluate_density(double r) { - std::pair p{0.0, 0.0}; - for(auto shell: _shells) { - std::pair sp = shell.evaluate_density(r); - p.first += sp.first; - p.second += sp.second; - } - return p; + double evaluate_alpha_density(double r) const { + double density = 0.0; + for(auto shell : _shells) density += shell.evaluate_alpha_density(r); + return density; + } + /// Evaluate density + double evaluate_beta_density(double r) const { + double density = 0.0; + for(auto shell : _shells) density += shell.evaluate_beta_density(r); + return density; } /// Get shells - auto * shells() const { return _shells.data(); } + auto *shells() const { return _shells.data(); } /// Get i:th shell auto shell(size_t i) const { return _shells[i]; } - - /// Evaluate orbitals - std::vector evaluate_orbitals(double r); - /// Evaluate density gradient - std::pair evaluate_density_gradient(double r); - /// Evaluate kinetic energy density tau - std::pair evaluate_kinetic_energy_density(double r); - /// Evaluate density Laplacian - std::pair evaluate_density_laplacian(double r); }; From f3ed15543e80feee5a9f9d3e90255f808ce0048a Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Sun, 13 Aug 2023 15:30:59 -0700 Subject: [PATCH 07/21] Review improvements --- .../atomic_densities/SlaterAtomicShell.hpp | 99 ++++++++++--------- include/integratorxx/util/factorial.hpp | 9 ++ test/test_functions.hpp | 9 +- 3 files changed, 65 insertions(+), 52 deletions(-) create mode 100644 include/integratorxx/util/factorial.hpp diff --git a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp index f8a59fb..254ac20 100644 --- a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp +++ b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp @@ -1,6 +1,7 @@ #pragma once #include #include +#include #include class SlaterTypeAtomicShell { @@ -9,17 +10,19 @@ class SlaterTypeAtomicShell { using coefficient_container = std::vector; /// Angular momentum - unsigned int _angular_momentum; + unsigned int angular_momentum_; /// Exponents - real_container _exponents; + real_container exponents_; /// Principal quantum numbers - int_container _quantum_numbers; - /// Contraction _orbital_coefficients - coefficient_container _orbital_coefficients; + int_container quantum_numbers_; + /// Contraction coefficients + coefficient_container orbital_coefficients_; /// Alpha orbital occupations - int_container _alpha_occupations; + int_container alpha_occupations_; /// Beta orbital occupations - int_container _beta_occupations; + int_container beta_occupations_; + /// Normalization coefficients + real_container normalization_; public: /// Dummy constructor @@ -31,56 +34,60 @@ class SlaterTypeAtomicShell { const coefficient_container &coefficients, const int_container &alpha_occupations, const int_container &beta_occupations) - : _angular_momentum(angular_momentum), - _exponents(exponents), - _quantum_numbers(quantum_numbers), - _orbital_coefficients(coefficients), - _alpha_occupations(alpha_occupations), - _beta_occupations(beta_occupations) { + : angular_momentum_(angular_momentum), + exponents_(exponents), + quantum_numbers_(quantum_numbers), + orbital_coefficients_(coefficients), + alpha_occupations_(alpha_occupations), + beta_occupations_(beta_occupations) { // Size checks - assert(_exponents.size() == _quantum_numbers.size()); - assert(_exponents.size() == _orbital_coefficients.size()); - assert(_alpha_occupations.size() == _orbital_coefficients[0].size()); - assert(_beta_occupations.size() == _orbital_coefficients[0].size()); + assert(exponents_.size() == quantum_numbers_.size()); + assert(exponents_.size() == orbital_coefficients_.size()); + assert(alpha_occupations_.size() == orbital_coefficients_[0].size()); + assert(beta_occupations_.size() == orbital_coefficients_[0].size()); + // Basis function normalization factors + normalization_.resize(exponents_.size()); + for(size_t ix = 0; ix < exponents_.size(); ix++) { + normalization_[ix] = + std::pow(2.0 * exponents_[ix], quantum_numbers_[ix] + 0.5) * + integratorxx::detail::factorial(2 * quantum_numbers_[ix]); + } }; /// Evaluate number of basis functions - size_t number_of_basis_functions() const { return _exponents.size(); } + size_t number_of_basis_functions() const { return exponents_.size(); } /// Evaluate number of orbitals - size_t number_of_orbitals() const { return _orbital_coefficients[0].size(); } + size_t number_of_orbitals() const { return orbital_coefficients_[0].size(); } /// Evaluates the basis functions void evaluate_basis_functions(double r, double *array) { - for(size_t ix = 0; ix < _exponents.size(); ix++) { - double normalization = - std::pow(2.0 * _exponents[ix], _quantum_numbers[ix] + 0.5) * - std::tgamma(2 * _quantum_numbers[ix] + 1); - array[ix] = normalization * std::pow(r, _quantum_numbers[ix] - 1) * - std::exp(-_exponents[ix] * r); + for(size_t ix = 0; ix < exponents_.size(); ix++) { + array[ix] = normalization_[ix] * std::pow(r, quantum_numbers_[ix] - 1) * + std::exp(-exponents_[ix] * r); } } /// Evaluates the basis functions; does memory allocation std::vector evaluate_basis_functions(double r) { - std::vector bf(_exponents.size()); + std::vector bf(exponents_.size()); evaluate_basis_functions(r, bf.data()); return bf; } /// Evaluates the orbitals' values void evaluate_orbitals(const double *bf, double *orbs) { - for(size_t iorb = 0; iorb < _alpha_occupations.size(); iorb++) { + for(size_t iorb = 0; iorb < alpha_occupations_.size(); iorb++) { orbs[iorb] = 0.0; - for(size_t ix = 0; ix < _exponents.size(); ix++) - orbs[iorb] += bf[ix] * _orbital_coefficients[ix][iorb]; + for(size_t ix = 0; ix < exponents_.size(); ix++) + orbs[iorb] += bf[ix] * orbital_coefficients_[ix][iorb]; } } /// Same but with allocations std::vector evaluate_orbitals(double r) { std::vector bf(evaluate_basis_functions(r)); - std::vector orbs(_orbital_coefficients.size()); + std::vector orbs(orbital_coefficients_.size()); evaluate_orbitals(bf.data(), orbs.data()); return orbs; } @@ -97,7 +104,7 @@ class SlaterTypeAtomicShell { /// Evaluates alpha electron density from computed orbitals double evaluate_alpha_density(const double *orbs) { - return evaluate_density(orbs, _alpha_occupations); + return evaluate_density(orbs, alpha_occupations_); } /// Evaluates alpha electron density; computes orbitals @@ -108,7 +115,7 @@ class SlaterTypeAtomicShell { /// Evaluates beta electron density from computed orbitals double evaluate_beta_density(const double *orbs) { - return evaluate_density(orbs, _beta_occupations); + return evaluate_density(orbs, beta_occupations_); } /// Evaluates beta electron density; computes orbitals @@ -131,57 +138,57 @@ class SlaterTypeAtomicShell { double evaluate_beta_density_laplacian(double r); /// Return angular momentum - auto angular_momentum() const { return _angular_momentum; } + auto angular_momentum() const { return angular_momentum_; } /// Return pointer to quantum number array - auto *exponents_data() const { return _exponents.data(); } + auto *exponents_data() const { return exponents_.data(); } /// Fetch quantum number of i:th basis function - auto exponent(size_t i) const { return _exponents[i]; } + auto exponent(size_t i) const { return exponents_[i]; } /// Return pointer to quantum number array - auto *quantum_numbers_data() const { return _quantum_numbers.data(); } + auto *quantum_numbers_data() const { return quantum_numbers_.data(); } /// Fetch quantum number of i:th basis function - auto quantum_number(size_t i) const { return _quantum_numbers[i]; } + auto quantum_number(size_t i) const { return quantum_numbers_[i]; } /// Return pointer to orbital coefficients for ix:th exponent auto *orbital_coefficients_data(int ix) const { - return _orbital_coefficients[ix].data(); + return orbital_coefficients_[ix].data(); } /// Fetch orbital coefficient of ix:th basis function in iorb:th orbital auto quantum_number(size_t ix, size_t iorb) const { - return _orbital_coefficients[ix][iorb]; + return orbital_coefficients_[ix][iorb]; } }; class SlaterTypeAtom { /// Atomic number - unsigned int _Z; + unsigned int Z_; /// Shells - std::vector _shells; + std::vector shells_; public: /// Constructor SlaterTypeAtom(unsigned int Z, const std::vector &shells) - : _Z(Z), _shells(shells){}; + : Z_(Z), shells_(shells){}; /// Deconstructor ~SlaterTypeAtom(){}; /// Evaluate density double evaluate_alpha_density(double r) const { double density = 0.0; - for(auto shell : _shells) density += shell.evaluate_alpha_density(r); + for(auto shell : shells_) density += shell.evaluate_alpha_density(r); return density; } /// Evaluate density double evaluate_beta_density(double r) const { double density = 0.0; - for(auto shell : _shells) density += shell.evaluate_beta_density(r); + for(auto shell : shells_) density += shell.evaluate_beta_density(r); return density; } /// Get shells - auto *shells() const { return _shells.data(); } + auto *shells() const { return shells_.data(); } /// Get i:th shell - auto shell(size_t i) const { return _shells[i]; } + auto shell(size_t i) const { return shells_[i]; } }; diff --git a/include/integratorxx/util/factorial.hpp b/include/integratorxx/util/factorial.hpp new file mode 100644 index 0000000..4845622 --- /dev/null +++ b/include/integratorxx/util/factorial.hpp @@ -0,0 +1,9 @@ +#pragma once + +namespace IntegratorXX { + namespace detail { + constexpr size_t factorial(size_t n) { + return (n == 1 || n == 0) ? 1 : factorial(n - 1) * n; + } + } +} diff --git a/test/test_functions.hpp b/test/test_functions.hpp index bd7f34f..5adc03e 100644 --- a/test/test_functions.hpp +++ b/test/test_functions.hpp @@ -2,12 +2,9 @@ #include #include #include "quad_matcher.hpp" - +#include Date: Mon, 14 Aug 2023 11:43:24 -0700 Subject: [PATCH 08/21] fix compilation + minor cleanup --- .../integratorxx/atomic_densities/SlaterAtomicShell.hpp | 5 +++-- include/integratorxx/util/factorial.hpp | 8 +++----- test/test_functions.hpp | 6 +++--- 3 files changed, 9 insertions(+), 10 deletions(-) diff --git a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp index 254ac20..925ae47 100644 --- a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp +++ b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp @@ -50,7 +50,7 @@ class SlaterTypeAtomicShell { for(size_t ix = 0; ix < exponents_.size(); ix++) { normalization_[ix] = std::pow(2.0 * exponents_[ix], quantum_numbers_[ix] + 0.5) * - integratorxx::detail::factorial(2 * quantum_numbers_[ix]); + factorial(2 * quantum_numbers_[ix]); } }; @@ -96,7 +96,8 @@ class SlaterTypeAtomicShell { double evaluate_density(const double *orbs, const int_container &occs) { double density = 0.0; for(size_t iorb = 0; iorb < occs.size(); iorb++) { - double orbital_density = std::pow(orbs[iorb], 2); + double orbital_density = std::abs(orbs[iorb]); + orbital_density *= orbital_density; density += occs[iorb] * orbital_density; } return density; diff --git a/include/integratorxx/util/factorial.hpp b/include/integratorxx/util/factorial.hpp index 4845622..87bf4ff 100644 --- a/include/integratorxx/util/factorial.hpp +++ b/include/integratorxx/util/factorial.hpp @@ -1,9 +1,7 @@ #pragma once namespace IntegratorXX { - namespace detail { - constexpr size_t factorial(size_t n) { - return (n == 1 || n == 0) ? 1 : factorial(n - 1) * n; - } - } +constexpr size_t factorial(size_t n) { + return (n == 1 || n == 0) ? 1 : factorial(n - 1) * n; +} } diff --git a/test/test_functions.hpp b/test/test_functions.hpp index 5adc03e..75fa7e1 100644 --- a/test/test_functions.hpp +++ b/test/test_functions.hpp @@ -2,7 +2,7 @@ #include #include #include "quad_matcher.hpp" -#include namespace detail { } @@ -14,8 +14,8 @@ struct AssociatedLegendre { struct SphericalHarmonic { static auto evaluate(int l, int m, double theta, double phi) { - double fac_ratio = IntegratorXX::detail::factorial(l-m); - fac_ratio /= IntegratorXX::detail::factorial(l+m); + double fac_ratio = IntegratorXX::factorial(l-m); + fac_ratio /= IntegratorXX::factorial(l+m); double prefactor = (2.0 * l + 1.0) / (4.0 * M_PI); prefactor *= fac_ratio; prefactor = std::sqrt(prefactor); From b4363d7ac45c58884df00e8289063ed410f7d095 Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Mon, 14 Aug 2023 12:11:36 -0700 Subject: [PATCH 09/21] Put coefficients in a single std::vector --- .../atomic_densities/SlaterAtomicShell.hpp | 21 +- .../atomic_densities/k00heavy.cpp | 9876 ++++++++++++----- .../atomic_densities/k99l_anion.cpp | 4029 ++++--- .../atomic_densities/k99l_cation.cpp | 4142 ++++--- .../atomic_densities/k99l_neutral.cpp | 4294 ++++--- 5 files changed, 14529 insertions(+), 7833 deletions(-) diff --git a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp index 925ae47..978c605 100644 --- a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp +++ b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp @@ -7,7 +7,6 @@ class SlaterTypeAtomicShell { using int_container = std::vector; using real_container = std::vector; - using coefficient_container = std::vector; /// Angular momentum unsigned int angular_momentum_; @@ -16,7 +15,7 @@ class SlaterTypeAtomicShell { /// Principal quantum numbers int_container quantum_numbers_; /// Contraction coefficients - coefficient_container orbital_coefficients_; + real_container orbital_coefficients_; /// Alpha orbital occupations int_container alpha_occupations_; /// Beta orbital occupations @@ -31,7 +30,7 @@ class SlaterTypeAtomicShell { SlaterTypeAtomicShell(unsigned int angular_momentum, const real_container &exponents, const int_container &quantum_numbers, - const coefficient_container &coefficients, + const real_container &coefficients, const int_container &alpha_occupations, const int_container &beta_occupations) : angular_momentum_(angular_momentum), @@ -43,14 +42,14 @@ class SlaterTypeAtomicShell { // Size checks assert(exponents_.size() == quantum_numbers_.size()); assert(exponents_.size() == orbital_coefficients_.size()); - assert(alpha_occupations_.size() == orbital_coefficients_[0].size()); - assert(beta_occupations_.size() == orbital_coefficients_[0].size()); + assert(alpha_occupations_.size()*exponents_.size() == orbital_coefficients_.size()); + assert(beta_occupations_.size()*exponents_.size() == orbital_coefficients_.size()); // Basis function normalization factors normalization_.resize(exponents_.size()); for(size_t ix = 0; ix < exponents_.size(); ix++) { normalization_[ix] = std::pow(2.0 * exponents_[ix], quantum_numbers_[ix] + 0.5) * - factorial(2 * quantum_numbers_[ix]); + IntegratorXX::factorial(2 * quantum_numbers_[ix]); } }; @@ -58,7 +57,7 @@ class SlaterTypeAtomicShell { size_t number_of_basis_functions() const { return exponents_.size(); } /// Evaluate number of orbitals - size_t number_of_orbitals() const { return orbital_coefficients_[0].size(); } + size_t number_of_orbitals() const { return alpha_occupations_.size(); } /// Evaluates the basis functions void evaluate_basis_functions(double r, double *array) { @@ -80,7 +79,7 @@ class SlaterTypeAtomicShell { for(size_t iorb = 0; iorb < alpha_occupations_.size(); iorb++) { orbs[iorb] = 0.0; for(size_t ix = 0; ix < exponents_.size(); ix++) - orbs[iorb] += bf[ix] * orbital_coefficients_[ix][iorb]; + orbs[iorb] += bf[ix] * orbital_coefficients_[iorb*alpha_occupations_.size() + ix]; } } @@ -152,12 +151,12 @@ class SlaterTypeAtomicShell { auto quantum_number(size_t i) const { return quantum_numbers_[i]; } /// Return pointer to orbital coefficients for ix:th exponent - auto *orbital_coefficients_data(int ix) const { - return orbital_coefficients_[ix].data(); + auto *orbital_coefficients_data() const { + return orbital_coefficients_.data(); } /// Fetch orbital coefficient of ix:th basis function in iorb:th orbital auto quantum_number(size_t ix, size_t iorb) const { - return orbital_coefficients_[ix][iorb]; + return orbital_coefficients_[iorb*exponents_.size()+ix]; } }; diff --git a/include/integratorxx/atomic_densities/k00heavy.cpp b/include/integratorxx/atomic_densities/k00heavy.cpp index 8f682f8..5cd286e 100644 --- a/include/integratorxx/atomic_densities/k00heavy.cpp +++ b/include/integratorxx/atomic_densities/k00heavy.cpp @@ -18,33 +18,34 @@ static const std::map k00heavy{ 4.692356, 2.500713, 1.798027, 0.588383, 0.390475}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0377623, 0.0103858, -0.0044410, 0.0008170, -0.0005962, - -0.0000189}, - {0.9551564, -0.3460218, 0.1549825, -0.0695741, 0.0263093, - -0.0057221}, - {0.0098484, -0.2411602, 0.1176682, -0.0581946, 0.0209939, - -0.0051315}, - {0.0016466, 0.9740101, -0.4700583, 0.2253993, -0.0827492, - 0.0194272}, - {-0.0009236, 0.2843564, -0.3799401, 0.1903026, -0.0742903, - 0.0158226}, - {0.0007609, 0.0266942, 0.4918863, 0.1358413, -0.0825567, - 0.0253313}, - {-0.0006588, -0.0151287, 0.7577563, -1.1867227, 0.5211043, - -0.1272332}, - {0.0002115, 0.0018900, 0.0371581, 1.1149583, -0.4306240, - 0.1068061}, - {-0.0001554, -0.0013985, -0.0170224, 0.2712921, -0.4760294, - 0.1109156}, - {0.0000453, 0.0003806, 0.0030623, 0.0032891, 0.7797928, - -0.1899775}, - {-0.0000218, -0.0001726, -0.0013938, 0.0004197, 0.5114934, - -0.1956432}, - {0.0000036, 0.0000280, 0.0002044, -0.0000297, 0.0007642, - 1.0078373}, - {-0.0000021, -0.0000164, -0.0001189, 0.0000144, 0.0000802, - 0.0502065}}, + std::vector{ + 0.0377623, 0.9551564, 0.0098484, 0.0016466, -0.0009236, + 0.0007609, -0.0006588, 0.0002115, -0.0001554, 0.0000453, + -0.0000218, 0.0000036, -0.0000021, 0.0210501, 0.8198700, + 0.1878594, 0.0093039, -0.0058215, 0.0008863, -0.0003720, + 0.0000783, -0.0000195, 0.0000078, 0.0074132, 0.4361883, + 0.4775524, 0.1684697, 0.0012654, 0.0011730, -0.0002517, + 0.0103858, -0.3460218, -0.2411602, 0.9740101, 0.2843564, + 0.0266942, -0.0151287, 0.0018900, -0.0013985, 0.0003806, + -0.0001726, 0.0000280, -0.0000164, -0.0073758, -0.3941551, + -0.3249796, -0.3910175, 1.3221003, 0.3695076, 0.0035781, + 0.0003709, -0.0001195, 0.0000376, -0.0025615, -0.1930536, + -0.2057559, -0.1179374, 0.4341816, 0.6417053, 0.1309576, + -0.0044410, 0.1549825, 0.1176682, -0.4700583, -0.3799401, + 0.4918863, 0.7577563, 0.0371581, -0.0170224, 0.0030623, + -0.0013938, 0.0002044, -0.0001189, 0.0037098, 0.1755499, + 0.2250350, 0.3933548, -0.9500830, -0.4769754, 1.0868046, + 0.2793788, 0.0095076, -0.0019457, 0.0008170, -0.0695741, + -0.0581946, 0.2253993, 0.1903026, 0.1358413, -1.1867227, + 1.1149583, 0.2712921, 0.0032891, 0.0004197, -0.0000297, + 0.0000144, -0.0015482, -0.0576959, -0.0958059, -0.1917067, + 0.4178221, 0.1571339, -0.4645357, -0.2648592, 0.7363377, + 0.4728437, -0.0005962, 0.0263093, 0.0209939, -0.0827492, + -0.0742903, -0.0825567, 0.5211043, -0.4306240, -0.4760294, + 0.7797928, 0.5114934, 0.0007642, 0.0000802, -0.0000189, + -0.0057221, -0.0051315, 0.0194272, 0.0158226, 0.0253313, + -0.1272332, 0.1068061, 0.1109156, -0.1899775, -0.1956432, + 1.0078373, 0.0502065}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -53,30 +54,68 @@ static const std::map k00heavy{ 14.399860, 10.231415, 5.932205, 4.962671, 2.159681, 1.445617}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {0.0210501, -0.0073758, 0.0037098, -0.0015482}, - {0.8198700, -0.3941551, 0.1755499, -0.0576959}, - {0.1878594, -0.3249796, 0.2250350, -0.0958059}, - {0.0093039, -0.3910175, 0.3933548, -0.1917067}, - {-0.0058215, 1.3221003, -0.9500830, 0.4178221}, - {0.0008863, 0.3695076, -0.4769754, 0.1571339}, - {-0.0003720, 0.0035781, 1.0868046, -0.4645357}, - {0.0000783, 0.0003709, 0.2793788, -0.2648592}, - {-0.0000195, -0.0001195, 0.0095076, 0.7363377}, - {0.0000078, 0.0000376, -0.0019457, 0.4728437}}, + std::vector{ + 0.0377623, 0.9551564, 0.0098484, 0.0016466, -0.0009236, + 0.0007609, -0.0006588, 0.0002115, -0.0001554, 0.0000453, + -0.0000218, 0.0000036, -0.0000021, 0.0210501, 0.8198700, + 0.1878594, 0.0093039, -0.0058215, 0.0008863, -0.0003720, + 0.0000783, -0.0000195, 0.0000078, 0.0074132, 0.4361883, + 0.4775524, 0.1684697, 0.0012654, 0.0011730, -0.0002517, + 0.0103858, -0.3460218, -0.2411602, 0.9740101, 0.2843564, + 0.0266942, -0.0151287, 0.0018900, -0.0013985, 0.0003806, + -0.0001726, 0.0000280, -0.0000164, -0.0073758, -0.3941551, + -0.3249796, -0.3910175, 1.3221003, 0.3695076, 0.0035781, + 0.0003709, -0.0001195, 0.0000376, -0.0025615, -0.1930536, + -0.2057559, -0.1179374, 0.4341816, 0.6417053, 0.1309576, + -0.0044410, 0.1549825, 0.1176682, -0.4700583, -0.3799401, + 0.4918863, 0.7577563, 0.0371581, -0.0170224, 0.0030623, + -0.0013938, 0.0002044, -0.0001189, 0.0037098, 0.1755499, + 0.2250350, 0.3933548, -0.9500830, -0.4769754, 1.0868046, + 0.2793788, 0.0095076, -0.0019457, 0.0008170, -0.0695741, + -0.0581946, 0.2253993, 0.1903026, 0.1358413, -1.1867227, + 1.1149583, 0.2712921, 0.0032891, 0.0004197, -0.0000297, + 0.0000144, -0.0015482, -0.0576959, -0.0958059, -0.1917067, + 0.4178221, 0.1571339, -0.4645357, -0.2648592, 0.7363377, + 0.4728437, -0.0005962, 0.0263093, 0.0209939, -0.0827492, + -0.0742903, -0.0825567, 0.5211043, -0.4306240, -0.4760294, + 0.7797928, 0.5114934, 0.0007642, 0.0000802, -0.0000189, + -0.0057221, -0.0051315, 0.0194272, 0.0158226, 0.0253313, + -0.1272332, 0.1068061, 0.1109156, -0.1899775, -0.1956432, + 1.0078373, 0.0502065}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{32.852137, 18.354403, 14.523221, 10.312620, 7.919345, 5.157647, 3.330606}, std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector>{{0.0074132, -0.0025615}, - {0.4361883, -0.1930536}, - {0.4775524, -0.2057559}, - {0.1684697, -0.1179374}, - {0.0012654, 0.4341816}, - {0.0011730, 0.6417053}, - {-0.0002517, 0.1309576}}, + std::vector{ + 0.0377623, 0.9551564, 0.0098484, 0.0016466, -0.0009236, + 0.0007609, -0.0006588, 0.0002115, -0.0001554, 0.0000453, + -0.0000218, 0.0000036, -0.0000021, 0.0210501, 0.8198700, + 0.1878594, 0.0093039, -0.0058215, 0.0008863, -0.0003720, + 0.0000783, -0.0000195, 0.0000078, 0.0074132, 0.4361883, + 0.4775524, 0.1684697, 0.0012654, 0.0011730, -0.0002517, + 0.0103858, -0.3460218, -0.2411602, 0.9740101, 0.2843564, + 0.0266942, -0.0151287, 0.0018900, -0.0013985, 0.0003806, + -0.0001726, 0.0000280, -0.0000164, -0.0073758, -0.3941551, + -0.3249796, -0.3910175, 1.3221003, 0.3695076, 0.0035781, + 0.0003709, -0.0001195, 0.0000376, -0.0025615, -0.1930536, + -0.2057559, -0.1179374, 0.4341816, 0.6417053, 0.1309576, + -0.0044410, 0.1549825, 0.1176682, -0.4700583, -0.3799401, + 0.4918863, 0.7577563, 0.0371581, -0.0170224, 0.0030623, + -0.0013938, 0.0002044, -0.0001189, 0.0037098, 0.1755499, + 0.2250350, 0.3933548, -0.9500830, -0.4769754, 1.0868046, + 0.2793788, 0.0095076, -0.0019457, 0.0008170, -0.0695741, + -0.0581946, 0.2253993, 0.1903026, 0.1358413, -1.1867227, + 1.1149583, 0.2712921, 0.0032891, 0.0004197, -0.0000297, + 0.0000144, -0.0015482, -0.0576959, -0.0958059, -0.1917067, + 0.4178221, 0.1571339, -0.4645357, -0.2648592, 0.7363377, + 0.4728437, -0.0005962, 0.0263093, 0.0209939, -0.0827492, + -0.0742903, -0.0825567, 0.5211043, -0.4306240, -0.4760294, + 0.7797928, 0.5114934, 0.0007642, 0.0000802, -0.0000189, + -0.0057221, -0.0051315, 0.0194272, 0.0158226, 0.0253313, + -0.1272332, 0.1068061, 0.1109156, -0.1899775, -0.1956432, + 1.0078373, 0.0502065}, std::vector{5, 5}, std::vector{5, 5})})}, {56, SlaterTypeAtom( @@ -97,66 +136,104 @@ static const std::map k00heavy{ 0.807625, 0.594012}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0389526, 0.0107795, -0.0045627, 0.0008967, -0.0006995, - 0.0000743}, - {0.9543018, -0.3471179, 0.1559313, -0.0707771, 0.0281535, - -0.0075747}, - {0.0093847, -0.2417351, 0.1185820, -0.0591276, 0.0223137, - -0.0064325}, - {0.0017129, 0.9799271, -0.4750104, 0.2298952, -0.0884563, - 0.0248914}, - {-0.0009738, 0.2791374, -0.3811963, 0.1937714, -0.0798378, - 0.0212647}, - {0.0008856, 0.0276330, 0.5106202, 0.1718973, -0.1036767, - 0.0352075}, - {-0.0007812, -0.0165055, 0.7406760, -1.2473274, 0.5754007, - -0.1683729}, - {0.0002732, 0.0022935, 0.0433847, 1.0716014, -0.3781625, - 0.1084627}, - {-0.0002040, -0.0017122, -0.0213837, 0.3266426, -0.5843751, - 0.1781953}, - {0.0000567, 0.0004395, 0.0034288, 0.0074697, 1.0042665, - -0.3055246}, - {-0.0000347, -0.0002562, -0.0019941, -0.0016966, 0.3002312, - -0.2247028}, - {0.0000098, 0.0000700, 0.0005034, 0.0003105, -0.0031825, - 0.6849016}, - {-0.0000055, -0.0000390, -0.0002781, -0.0001590, 0.0015204, - 0.4392419}}, + std::vector{ + 0.0389526, 0.9543018, 0.0093847, 0.0017129, -0.0009738, + 0.0008856, -0.0007812, 0.0002732, -0.0002040, 0.0000567, + -0.0000347, 0.0000098, -0.0000055, 0.0199630, 0.8182538, + 0.1904196, 0.0088858, -0.0051839, 0.0007757, -0.0003682, + 0.0000721, -0.0000163, 0.0000067, 0.0073496, 0.4383067, + 0.4826192, 0.1653351, -0.0045282, 0.0016290, -0.0003184, + 0.0107795, -0.3471179, -0.2417351, 0.9799271, 0.2791374, + 0.0276330, -0.0165055, 0.0022935, -0.0017122, 0.0004395, + -0.0002562, 0.0000700, -0.0000390, -0.0070187, -0.3947519, + -0.3291007, -0.3918549, 1.3375133, 0.3584581, 0.0017990, + 0.0008247, -0.0002131, 0.0000801, -0.0025622, -0.1985296, + -0.2122128, -0.1491822, 0.4345895, 0.6594324, 0.1440156, + -0.0045627, 0.1559313, 0.1185820, -0.4750104, -0.3811963, + 0.5106202, 0.7406760, 0.0433847, -0.0213837, 0.0034288, + -0.0019941, 0.0005034, -0.0002781, 0.0035009, 0.1783800, + 0.2243391, 0.3801198, -0.9427099, -0.5023057, 1.0980750, + 0.2931051, 0.0099021, -0.0025364, 0.0008967, -0.0707771, + -0.0591276, 0.2298952, 0.1937714, 0.1718973, -1.2473274, + 1.0716014, 0.3266426, 0.0074697, -0.0016966, 0.0003105, + -0.0001590, -0.0015386, -0.0628028, -0.0999990, -0.1931070, + 0.4335618, 0.1814481, -0.5040309, -0.3034165, 0.9052275, + 0.3249073, -0.0006995, 0.0281535, 0.0223137, -0.0884563, + -0.0798378, -0.1036767, 0.5754007, -0.3781625, -0.5843751, + 1.0042665, 0.3002312, -0.0031825, 0.0015204, 0.0000743, + -0.0075747, -0.0064325, 0.0248914, 0.0212647, 0.0352075, + -0.1683729, 0.1084627, 0.1781953, -0.3055246, -0.2247028, + 0.6849016, 0.4392419}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{46.966097, 27.608616, 23.743389, 18.568484, - 14.716154, - 10.415319, 6.176644, 5.202768, 2.231317, - 1.527034}, + 14.716154, 10.415319, 6.176644, 5.202768, + 2.231317, 1.527034}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {0.0199630, -0.0070187, 0.0035009, -0.0015386}, - {0.8182538, -0.3947519, 0.1783800, -0.0628028}, - {0.1904196, -0.3291007, 0.2243391, -0.0999990}, - {0.0088858, -0.3918549, 0.3801198, -0.1931070}, - {-0.0051839, 1.3375133, -0.9427099, 0.4335618}, - {0.0007757, 0.3584581, -0.5023057, 0.1814481}, - {-0.0003682, 0.0017990, 1.0980750, -0.5040309}, - {0.0000721, 0.0008247, 0.2931051, -0.3034165}, - {-0.0000163, -0.0002131, 0.0099021, 0.9052275}, - {0.0000067, 0.0000801, -0.0025364, 0.3249073}}, + std::vector{ + 0.0389526, 0.9543018, 0.0093847, 0.0017129, -0.0009738, + 0.0008856, -0.0007812, 0.0002732, -0.0002040, 0.0000567, + -0.0000347, 0.0000098, -0.0000055, 0.0199630, 0.8182538, + 0.1904196, 0.0088858, -0.0051839, 0.0007757, -0.0003682, + 0.0000721, -0.0000163, 0.0000067, 0.0073496, 0.4383067, + 0.4826192, 0.1653351, -0.0045282, 0.0016290, -0.0003184, + 0.0107795, -0.3471179, -0.2417351, 0.9799271, 0.2791374, + 0.0276330, -0.0165055, 0.0022935, -0.0017122, 0.0004395, + -0.0002562, 0.0000700, -0.0000390, -0.0070187, -0.3947519, + -0.3291007, -0.3918549, 1.3375133, 0.3584581, 0.0017990, + 0.0008247, -0.0002131, 0.0000801, -0.0025622, -0.1985296, + -0.2122128, -0.1491822, 0.4345895, 0.6594324, 0.1440156, + -0.0045627, 0.1559313, 0.1185820, -0.4750104, -0.3811963, + 0.5106202, 0.7406760, 0.0433847, -0.0213837, 0.0034288, + -0.0019941, 0.0005034, -0.0002781, 0.0035009, 0.1783800, + 0.2243391, 0.3801198, -0.9427099, -0.5023057, 1.0980750, + 0.2931051, 0.0099021, -0.0025364, 0.0008967, -0.0707771, + -0.0591276, 0.2298952, 0.1937714, 0.1718973, -1.2473274, + 1.0716014, 0.3266426, 0.0074697, -0.0016966, 0.0003105, + -0.0001590, -0.0015386, -0.0628028, -0.0999990, -0.1931070, + 0.4335618, 0.1814481, -0.5040309, -0.3034165, 0.9052275, + 0.3249073, -0.0006995, 0.0281535, 0.0223137, -0.0884563, + -0.0798378, -0.1036767, 0.5754007, -0.3781625, -0.5843751, + 1.0042665, 0.3002312, -0.0031825, 0.0015204, 0.0000743, + -0.0075747, -0.0064325, 0.0248914, 0.0212647, 0.0352075, + -0.1683729, 0.1084627, 0.1781953, -0.3055246, -0.2247028, + 0.6849016, 0.4392419}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{33.450500, 18.748779, 14.846820, 10.453672, 8.414827, 5.487808, 3.614287}, std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector>{{0.0073496, -0.0025622}, - {0.4383067, -0.1985296}, - {0.4826192, -0.2122128}, - {0.1653351, -0.1491822}, - {-0.0045282, 0.4345895}, - {0.0016290, 0.6594324}, - {-0.0003184, 0.1440156}}, + std::vector{ + 0.0389526, 0.9543018, 0.0093847, 0.0017129, -0.0009738, + 0.0008856, -0.0007812, 0.0002732, -0.0002040, 0.0000567, + -0.0000347, 0.0000098, -0.0000055, 0.0199630, 0.8182538, + 0.1904196, 0.0088858, -0.0051839, 0.0007757, -0.0003682, + 0.0000721, -0.0000163, 0.0000067, 0.0073496, 0.4383067, + 0.4826192, 0.1653351, -0.0045282, 0.0016290, -0.0003184, + 0.0107795, -0.3471179, -0.2417351, 0.9799271, 0.2791374, + 0.0276330, -0.0165055, 0.0022935, -0.0017122, 0.0004395, + -0.0002562, 0.0000700, -0.0000390, -0.0070187, -0.3947519, + -0.3291007, -0.3918549, 1.3375133, 0.3584581, 0.0017990, + 0.0008247, -0.0002131, 0.0000801, -0.0025622, -0.1985296, + -0.2122128, -0.1491822, 0.4345895, 0.6594324, 0.1440156, + -0.0045627, 0.1559313, 0.1185820, -0.4750104, -0.3811963, + 0.5106202, 0.7406760, 0.0433847, -0.0213837, 0.0034288, + -0.0019941, 0.0005034, -0.0002781, 0.0035009, 0.1783800, + 0.2243391, 0.3801198, -0.9427099, -0.5023057, 1.0980750, + 0.2931051, 0.0099021, -0.0025364, 0.0008967, -0.0707771, + -0.0591276, 0.2298952, 0.1937714, 0.1718973, -1.2473274, + 1.0716014, 0.3266426, 0.0074697, -0.0016966, 0.0003105, + -0.0001590, -0.0015386, -0.0628028, -0.0999990, -0.1931070, + 0.4335618, 0.1814481, -0.5040309, -0.3034165, 0.9052275, + 0.3249073, -0.0006995, 0.0281535, 0.0223137, -0.0884563, + -0.0798378, -0.1036767, 0.5754007, -0.3781625, -0.5843751, + 1.0042665, 0.3002312, -0.0031825, 0.0015204, 0.0000743, + -0.0075747, -0.0064325, 0.0248914, 0.0212647, 0.0352075, + -0.1683729, 0.1084627, 0.1781953, -0.3055246, -0.2247028, + 0.6849016, 0.4392419}, std::vector{5, 5}, std::vector{5, 5})})}, {57, SlaterTypeAtom( @@ -177,53 +254,74 @@ static const std::map k00heavy{ 0.883413, 0.635998}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0384678, 0.0108460, -0.0044792, 0.0009017, -0.0006996, - 0.0000873}, - {0.9548115, -0.3474916, 0.1564427, -0.0717595, 0.0293811, - -0.0081334}, - {0.0093450, -0.2418844, 0.1194892, -0.0600463, 0.0234359, - -0.0068875}, - {0.0016865, 0.9908451, -0.4829444, 0.2358324, -0.0936850, - 0.0269649}, - {-0.0009857, 0.2675671, -0.3807365, 0.1960109, -0.0832184, - 0.0228346}, - {0.0009338, 0.0269573, 0.5082533, 0.1936691, -0.1201522, - 0.0409068}, - {-0.0008241, -0.0162263, 0.7480968, -1.2891416, 0.6173143, - -0.1849423}, - {0.0003035, 0.0023328, 0.0462103, 1.1570722, -0.4092386, - 0.1174919}, - {-0.0002386, -0.0018301, -0.0245112, 0.2494980, -0.6346075, - 0.2053043}, - {0.0000725, 0.0005168, 0.0044155, 0.0088541, 0.9794392, - -0.3094400}, - {-0.0000422, -0.0002856, -0.0024153, -0.0019452, 0.3763127, - -0.2554968}, - {0.0000100, 0.0000651, 0.0005026, 0.0003166, -0.0009352, - 0.6378111}, - {-0.0000053, -0.0000345, -0.0002636, -0.0001533, 0.0005842, - 0.4924238}}, + std::vector{ + 0.0384678, 0.9548115, 0.0093450, 0.0016865, -0.0009857, + 0.0009338, -0.0008241, 0.0003035, -0.0002386, 0.0000725, + -0.0000422, 0.0000100, -0.0000053, 0.0193450, 0.8174909, + 0.1917262, 0.0096392, -0.0060774, 0.0009764, -0.0004492, + 0.0000934, -0.0000188, 0.0000078, 0.0071691, 0.4435003, + 0.4991228, 0.1664653, -0.0306542, 0.0040676, -0.0009574, + 0.0001670, -0.0000470, 0.0108460, -0.3474916, -0.2418844, + 0.9908451, 0.2675671, 0.0269573, -0.0162263, 0.0023328, + -0.0018301, 0.0005168, -0.0002856, 0.0000651, -0.0000345, + -0.0068441, -0.3957572, -0.3352747, -0.3994825, 1.3629184, + 0.3473940, -0.0010579, 0.0015722, -0.0003336, 0.0001188, + -0.0026035, -0.2047753, -0.2288931, -0.1460586, 0.4917533, + 0.6480873, 0.1079708, -0.0009317, 0.0004376, -0.0044792, + 0.1564427, 0.1194892, -0.4829444, -0.3807365, 0.5082533, + 0.7480968, 0.0462103, -0.0245112, 0.0044155, -0.0024153, + 0.0005026, -0.0002636, 0.0033712, 0.1812977, 0.2245080, + 0.3689578, -0.9380633, -0.5341449, 1.0971261, 0.3260132, + 0.0106450, -0.0026039, 0.0008930, 0.0532214, 0.0670341, + 0.0017020, -0.0905339, -0.2726263, 0.1020024, 0.6374399, + 0.4288175, 0.0009017, -0.0717595, -0.0600463, 0.2358324, + 0.1960109, 0.1936691, -1.2891416, 1.1570722, 0.2494980, + 0.0088541, -0.0019452, 0.0003166, -0.0001533, -0.0015792, + -0.0662802, -0.1073381, -0.2062746, 0.4672205, 0.1921000, + -0.5131835, -0.3558958, 0.9597379, 0.2950228, -0.0006996, + 0.0293811, 0.0234359, -0.0936850, -0.0832184, -0.1201522, + 0.6173143, -0.4092386, -0.6346075, 0.9794392, 0.3763127, + -0.0009352, 0.0005842, 0.0000873, -0.0081334, -0.0068875, + 0.0269649, 0.0228346, 0.0409068, -0.1849423, 0.1174919, + 0.2053043, -0.3094400, -0.2554968, 0.6378111, 0.4924238}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{47.922059, 28.166523, 24.260607, 19.029118, - 15.044910, - 10.575140, 6.469568, 5.487832, 2.366537, - 1.608197}, + 15.044910, 10.575140, 6.469568, 5.487832, + 2.366537, 1.608197}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {0.0193450, -0.0068441, 0.0033712, -0.0015792}, - {0.8174909, -0.3957572, 0.1812977, -0.0662802}, - {0.1917262, -0.3352747, 0.2245080, -0.1073381}, - {0.0096392, -0.3994825, 0.3689578, -0.2062746}, - {-0.0060774, 1.3629184, -0.9380633, 0.4672205}, - {0.0009764, 0.3473940, -0.5341449, 0.1921000}, - {-0.0004492, -0.0010579, 1.0971261, -0.5131835}, - {0.0000934, 0.0015722, 0.3260132, -0.3558958}, - {-0.0000188, -0.0003336, 0.0106450, 0.9597379}, - {0.0000078, 0.0001188, -0.0026039, 0.2950228}}, + std::vector{ + 0.0384678, 0.9548115, 0.0093450, 0.0016865, -0.0009857, + 0.0009338, -0.0008241, 0.0003035, -0.0002386, 0.0000725, + -0.0000422, 0.0000100, -0.0000053, 0.0193450, 0.8174909, + 0.1917262, 0.0096392, -0.0060774, 0.0009764, -0.0004492, + 0.0000934, -0.0000188, 0.0000078, 0.0071691, 0.4435003, + 0.4991228, 0.1664653, -0.0306542, 0.0040676, -0.0009574, + 0.0001670, -0.0000470, 0.0108460, -0.3474916, -0.2418844, + 0.9908451, 0.2675671, 0.0269573, -0.0162263, 0.0023328, + -0.0018301, 0.0005168, -0.0002856, 0.0000651, -0.0000345, + -0.0068441, -0.3957572, -0.3352747, -0.3994825, 1.3629184, + 0.3473940, -0.0010579, 0.0015722, -0.0003336, 0.0001188, + -0.0026035, -0.2047753, -0.2288931, -0.1460586, 0.4917533, + 0.6480873, 0.1079708, -0.0009317, 0.0004376, -0.0044792, + 0.1564427, 0.1194892, -0.4829444, -0.3807365, 0.5082533, + 0.7480968, 0.0462103, -0.0245112, 0.0044155, -0.0024153, + 0.0005026, -0.0002636, 0.0033712, 0.1812977, 0.2245080, + 0.3689578, -0.9380633, -0.5341449, 1.0971261, 0.3260132, + 0.0106450, -0.0026039, 0.0008930, 0.0532214, 0.0670341, + 0.0017020, -0.0905339, -0.2726263, 0.1020024, 0.6374399, + 0.4288175, 0.0009017, -0.0717595, -0.0600463, 0.2358324, + 0.1960109, 0.1936691, -1.2891416, 1.1570722, 0.2494980, + 0.0088541, -0.0019452, 0.0003166, -0.0001533, -0.0015792, + -0.0662802, -0.1073381, -0.2062746, 0.4672205, 0.1921000, + -0.5131835, -0.3558958, 0.9597379, 0.2950228, -0.0006996, + 0.0293811, 0.0234359, -0.0936850, -0.0832184, -0.1201522, + 0.6173143, -0.4092386, -0.6346075, 0.9794392, 0.3763127, + -0.0009352, 0.0005842, 0.0000873, -0.0081334, -0.0068875, + 0.0269649, 0.0228346, 0.0409068, -0.1849423, 0.1174919, + 0.2053043, -0.3094400, -0.2554968, 0.6378111, 0.4924238}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -231,16 +329,36 @@ static const std::map k00heavy{ 8.440305, 5.562649, 3.651979, 2.027158, 1.145554}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {0.0071691, -0.0026035, 0.0008930}, - {0.4435003, -0.2047753, 0.0532214}, - {0.4991228, -0.2288931, 0.0670341}, - {0.1664653, -0.1460586, 0.0017020}, - {-0.0306542, 0.4917533, -0.0905339}, - {0.0040676, 0.6480873, -0.2726263}, - {-0.0009574, 0.1079708, 0.1020024}, - {0.0001670, -0.0009317, 0.6374399}, - {-0.0000470, 0.0004376, 0.4288175}}, + std::vector{ + 0.0384678, 0.9548115, 0.0093450, 0.0016865, -0.0009857, + 0.0009338, -0.0008241, 0.0003035, -0.0002386, 0.0000725, + -0.0000422, 0.0000100, -0.0000053, 0.0193450, 0.8174909, + 0.1917262, 0.0096392, -0.0060774, 0.0009764, -0.0004492, + 0.0000934, -0.0000188, 0.0000078, 0.0071691, 0.4435003, + 0.4991228, 0.1664653, -0.0306542, 0.0040676, -0.0009574, + 0.0001670, -0.0000470, 0.0108460, -0.3474916, -0.2418844, + 0.9908451, 0.2675671, 0.0269573, -0.0162263, 0.0023328, + -0.0018301, 0.0005168, -0.0002856, 0.0000651, -0.0000345, + -0.0068441, -0.3957572, -0.3352747, -0.3994825, 1.3629184, + 0.3473940, -0.0010579, 0.0015722, -0.0003336, 0.0001188, + -0.0026035, -0.2047753, -0.2288931, -0.1460586, 0.4917533, + 0.6480873, 0.1079708, -0.0009317, 0.0004376, -0.0044792, + 0.1564427, 0.1194892, -0.4829444, -0.3807365, 0.5082533, + 0.7480968, 0.0462103, -0.0245112, 0.0044155, -0.0024153, + 0.0005026, -0.0002636, 0.0033712, 0.1812977, 0.2245080, + 0.3689578, -0.9380633, -0.5341449, 1.0971261, 0.3260132, + 0.0106450, -0.0026039, 0.0008930, 0.0532214, 0.0670341, + 0.0017020, -0.0905339, -0.2726263, 0.1020024, 0.6374399, + 0.4288175, 0.0009017, -0.0717595, -0.0600463, 0.2358324, + 0.1960109, 0.1936691, -1.2891416, 1.1570722, 0.2494980, + 0.0088541, -0.0019452, 0.0003166, -0.0001533, -0.0015792, + -0.0662802, -0.1073381, -0.2062746, 0.4672205, 0.1921000, + -0.5131835, -0.3558958, 0.9597379, 0.2950228, -0.0006996, + 0.0293811, 0.0234359, -0.0936850, -0.0832184, -0.1201522, + 0.6173143, -0.4092386, -0.6346075, 0.9794392, 0.3763127, + -0.0009352, 0.0005842, 0.0000873, -0.0081334, -0.0068875, + 0.0269649, 0.0228346, 0.0409068, -0.1849423, 0.1174919, + 0.2053043, -0.3094400, -0.2554968, 0.6378111, 0.4924238}, std::vector{5, 5, 1}, std::vector{5, 5, 0})})}, {58, SlaterTypeAtom( @@ -261,53 +379,78 @@ static const std::map k00heavy{ 0.887910, 0.637379}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0376052, 0.0107790, -0.0044017, 0.0008657, -0.0006832, - 0.0000765}, - {0.9556282, -0.3476280, 0.1569281, -0.0722714, 0.0294582, - -0.0079963}, - {0.0093994, -0.2419226, 0.1200773, -0.0605894, 0.0235511, - -0.0068019}, - {0.0016381, 1.0004787, -0.4896624, 0.2401257, -0.0949849, - 0.0268485}, - {-0.0009821, 0.2569709, -0.3811291, 0.1969862, -0.0833279, - 0.0223828}, - {0.0009419, 0.0260744, 0.4864992, 0.2168735, -0.1304826, - 0.0432763}, - {-0.0008262, -0.0155549, 0.7747351, -1.3220929, 0.6301005, - -0.1853049}, - {0.0002999, 0.0021674, 0.0470196, 1.1380184, -0.3975369, - 0.1125496}, - {-0.0002334, -0.0016915, -0.0247076, 0.2727868, -0.6363608, - 0.2002120}, - {0.0000677, 0.0004570, 0.0042198, 0.0089997, 0.9581058, - -0.2950350}, - {-0.0000392, -0.0002506, -0.0022984, -0.0019725, 0.3886994, - -0.2517460}, - {0.0000091, 0.0000564, 0.0004719, 0.0003165, -0.0008409, - 0.6409955}, - {-0.0000049, -0.0000302, -0.0002501, -0.0001554, 0.0005322, - 0.4839873}}, + std::vector{ + 0.0376052, 0.9556282, 0.0093994, 0.0016381, -0.0009821, + 0.0009419, -0.0008262, 0.0002999, -0.0002334, 0.0000677, + -0.0000392, 0.0000091, -0.0000049, 0.0187269, 0.8172122, + 0.1924309, 0.0094797, -0.0058948, 0.0009451, -0.0004340, + 0.0000906, -0.0000183, 0.0000076, 0.0070376, 0.4447579, + 0.5004222, 0.1696865, -0.0375941, 0.0043832, -0.0009669, + 0.0001884, -0.0000430, 0.0177006, 0.1365710, 0.3091707, + 0.4158549, 0.2672594, 0.0601619, 0.0107790, -0.3476280, + -0.2419226, 1.0004787, 0.2569709, 0.0260744, -0.0155549, + 0.0021674, -0.0016915, 0.0004570, -0.0002506, 0.0000564, + -0.0000302, -0.0066093, -0.3971550, -0.3368059, -0.3913859, + 1.3526985, 0.3503363, -0.0002937, 0.0013787, -0.0002953, + 0.0001038, -0.0025580, -0.2071363, -0.2323262, -0.1642383, + 0.5088511, 0.6495648, 0.1106898, -0.0007505, 0.0004208, + -0.0044017, 0.1569281, 0.1200773, -0.4896624, -0.3811291, + 0.4864992, 0.7747351, 0.0470196, -0.0247076, 0.0042198, + -0.0022984, 0.0004719, -0.0002501, 0.0033058, 0.1827283, + 0.2298495, 0.3749904, -0.9533053, -0.5320395, 1.1076889, + 0.3150168, 0.0104913, -0.0025236, 0.0009051, 0.0559465, + 0.0703054, 0.0049159, -0.0975771, -0.2837080, 0.1053767, + 0.6459785, 0.4170737, 0.0008657, -0.0722714, -0.0605894, + 0.2401257, 0.1969862, 0.2168735, -1.3220929, 1.1380184, + 0.2727868, 0.0089997, -0.0019725, 0.0003165, -0.0001554, + -0.0015015, -0.0665316, -0.1062708, -0.1994035, 0.4571237, + 0.1966320, -0.5222579, -0.3418279, 0.9355328, 0.3161997, + -0.0006832, 0.0294582, 0.0235511, -0.0949849, -0.0833279, + -0.1304826, 0.6301005, -0.3975369, -0.6363608, 0.9581058, + 0.3886994, -0.0008409, 0.0005322, 0.0000765, -0.0079963, + -0.0068019, 0.0268485, 0.0223828, 0.0432763, -0.1853049, + 0.1125496, 0.2002120, -0.2950350, -0.2517460, 0.6409955, + 0.4839873}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{48.894058, 28.719833, 24.767523, 19.481959, - 15.389248, - 10.857138, 6.613655, 5.604644, 2.429195, - 1.653439}, + 15.389248, 10.857138, 6.613655, 5.604644, + 2.429195, 1.653439}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {0.0187269, -0.0066093, 0.0033058, -0.0015015}, - {0.8172122, -0.3971550, 0.1827283, -0.0665316}, - {0.1924309, -0.3368059, 0.2298495, -0.1062708}, - {0.0094797, -0.3913859, 0.3749904, -0.1994035}, - {-0.0058948, 1.3526985, -0.9533053, 0.4571237}, - {0.0009451, 0.3503363, -0.5320395, 0.1966320}, - {-0.0004340, -0.0002937, 1.1076889, -0.5222579}, - {0.0000906, 0.0013787, 0.3150168, -0.3418279}, - {-0.0000183, -0.0002953, 0.0104913, 0.9355328}, - {0.0000076, 0.0001038, -0.0025236, 0.3161997}}, + std::vector{ + 0.0376052, 0.9556282, 0.0093994, 0.0016381, -0.0009821, + 0.0009419, -0.0008262, 0.0002999, -0.0002334, 0.0000677, + -0.0000392, 0.0000091, -0.0000049, 0.0187269, 0.8172122, + 0.1924309, 0.0094797, -0.0058948, 0.0009451, -0.0004340, + 0.0000906, -0.0000183, 0.0000076, 0.0070376, 0.4447579, + 0.5004222, 0.1696865, -0.0375941, 0.0043832, -0.0009669, + 0.0001884, -0.0000430, 0.0177006, 0.1365710, 0.3091707, + 0.4158549, 0.2672594, 0.0601619, 0.0107790, -0.3476280, + -0.2419226, 1.0004787, 0.2569709, 0.0260744, -0.0155549, + 0.0021674, -0.0016915, 0.0004570, -0.0002506, 0.0000564, + -0.0000302, -0.0066093, -0.3971550, -0.3368059, -0.3913859, + 1.3526985, 0.3503363, -0.0002937, 0.0013787, -0.0002953, + 0.0001038, -0.0025580, -0.2071363, -0.2323262, -0.1642383, + 0.5088511, 0.6495648, 0.1106898, -0.0007505, 0.0004208, + -0.0044017, 0.1569281, 0.1200773, -0.4896624, -0.3811291, + 0.4864992, 0.7747351, 0.0470196, -0.0247076, 0.0042198, + -0.0022984, 0.0004719, -0.0002501, 0.0033058, 0.1827283, + 0.2298495, 0.3749904, -0.9533053, -0.5320395, 1.1076889, + 0.3150168, 0.0104913, -0.0025236, 0.0009051, 0.0559465, + 0.0703054, 0.0049159, -0.0975771, -0.2837080, 0.1053767, + 0.6459785, 0.4170737, 0.0008657, -0.0722714, -0.0605894, + 0.2401257, 0.1969862, 0.2168735, -1.3220929, 1.1380184, + 0.2727868, 0.0089997, -0.0019725, 0.0003165, -0.0001554, + -0.0015015, -0.0665316, -0.1062708, -0.1994035, 0.4571237, + 0.1966320, -0.5222579, -0.3418279, 0.9355328, 0.3161997, + -0.0006832, 0.0294582, 0.0235511, -0.0949849, -0.0833279, + -0.1304826, 0.6301005, -0.3975369, -0.6363608, 0.9581058, + 0.3886994, -0.0008409, 0.0005322, 0.0000765, -0.0079963, + -0.0068019, 0.0268485, 0.0223828, 0.0432763, -0.1853049, + 0.1125496, 0.2002120, -0.2950350, -0.2517460, 0.6409955, + 0.4839873}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -315,28 +458,76 @@ static const std::map k00heavy{ 8.740820, 5.744808, 3.775249, 2.115986, 1.206276}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {0.0070376, -0.0025580, 0.0009051}, - {0.4447579, -0.2071363, 0.0559465}, - {0.5004222, -0.2323262, 0.0703054}, - {0.1696865, -0.1642383, 0.0049159}, - {-0.0375941, 0.5088511, -0.0975771}, - {0.0043832, 0.6495648, -0.2837080}, - {-0.0009669, 0.1106898, 0.1053767}, - {0.0001884, -0.0007505, 0.6459785}, - {-0.0000430, 0.0004208, 0.4170737}}, + std::vector{ + 0.0376052, 0.9556282, 0.0093994, 0.0016381, -0.0009821, + 0.0009419, -0.0008262, 0.0002999, -0.0002334, 0.0000677, + -0.0000392, 0.0000091, -0.0000049, 0.0187269, 0.8172122, + 0.1924309, 0.0094797, -0.0058948, 0.0009451, -0.0004340, + 0.0000906, -0.0000183, 0.0000076, 0.0070376, 0.4447579, + 0.5004222, 0.1696865, -0.0375941, 0.0043832, -0.0009669, + 0.0001884, -0.0000430, 0.0177006, 0.1365710, 0.3091707, + 0.4158549, 0.2672594, 0.0601619, 0.0107790, -0.3476280, + -0.2419226, 1.0004787, 0.2569709, 0.0260744, -0.0155549, + 0.0021674, -0.0016915, 0.0004570, -0.0002506, 0.0000564, + -0.0000302, -0.0066093, -0.3971550, -0.3368059, -0.3913859, + 1.3526985, 0.3503363, -0.0002937, 0.0013787, -0.0002953, + 0.0001038, -0.0025580, -0.2071363, -0.2323262, -0.1642383, + 0.5088511, 0.6495648, 0.1106898, -0.0007505, 0.0004208, + -0.0044017, 0.1569281, 0.1200773, -0.4896624, -0.3811291, + 0.4864992, 0.7747351, 0.0470196, -0.0247076, 0.0042198, + -0.0022984, 0.0004719, -0.0002501, 0.0033058, 0.1827283, + 0.2298495, 0.3749904, -0.9533053, -0.5320395, 1.1076889, + 0.3150168, 0.0104913, -0.0025236, 0.0009051, 0.0559465, + 0.0703054, 0.0049159, -0.0975771, -0.2837080, 0.1053767, + 0.6459785, 0.4170737, 0.0008657, -0.0722714, -0.0605894, + 0.2401257, 0.1969862, 0.2168735, -1.3220929, 1.1380184, + 0.2727868, 0.0089997, -0.0019725, 0.0003165, -0.0001554, + -0.0015015, -0.0665316, -0.1062708, -0.1994035, 0.4571237, + 0.1966320, -0.5222579, -0.3418279, 0.9355328, 0.3161997, + -0.0006832, 0.0294582, 0.0235511, -0.0949849, -0.0833279, + -0.1304826, 0.6301005, -0.3975369, -0.6363608, 0.9581058, + 0.3886994, -0.0008409, 0.0005322, 0.0000765, -0.0079963, + -0.0068019, 0.0268485, 0.0223828, 0.0432763, -0.1853049, + 0.1125496, 0.2002120, -0.2950350, -0.2517460, 0.6409955, + 0.4839873}, std::vector{5, 5, 1}, std::vector{5, 5, 0}), SlaterTypeAtomicShell( 3, std::vector{17.373634, 10.034791, 6.709780, 4.338091, 2.673664, 1.640385}, std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{0.0177006}, - {0.1365710}, - {0.3091707}, - {0.4158549}, - {0.2672594}, - {0.0601619}}, + std::vector{ + 0.0376052, 0.9556282, 0.0093994, 0.0016381, -0.0009821, + 0.0009419, -0.0008262, 0.0002999, -0.0002334, 0.0000677, + -0.0000392, 0.0000091, -0.0000049, 0.0187269, 0.8172122, + 0.1924309, 0.0094797, -0.0058948, 0.0009451, -0.0004340, + 0.0000906, -0.0000183, 0.0000076, 0.0070376, 0.4447579, + 0.5004222, 0.1696865, -0.0375941, 0.0043832, -0.0009669, + 0.0001884, -0.0000430, 0.0177006, 0.1365710, 0.3091707, + 0.4158549, 0.2672594, 0.0601619, 0.0107790, -0.3476280, + -0.2419226, 1.0004787, 0.2569709, 0.0260744, -0.0155549, + 0.0021674, -0.0016915, 0.0004570, -0.0002506, 0.0000564, + -0.0000302, -0.0066093, -0.3971550, -0.3368059, -0.3913859, + 1.3526985, 0.3503363, -0.0002937, 0.0013787, -0.0002953, + 0.0001038, -0.0025580, -0.2071363, -0.2323262, -0.1642383, + 0.5088511, 0.6495648, 0.1106898, -0.0007505, 0.0004208, + -0.0044017, 0.1569281, 0.1200773, -0.4896624, -0.3811291, + 0.4864992, 0.7747351, 0.0470196, -0.0247076, 0.0042198, + -0.0022984, 0.0004719, -0.0002501, 0.0033058, 0.1827283, + 0.2298495, 0.3749904, -0.9533053, -0.5320395, 1.1076889, + 0.3150168, 0.0104913, -0.0025236, 0.0009051, 0.0559465, + 0.0703054, 0.0049159, -0.0975771, -0.2837080, 0.1053767, + 0.6459785, 0.4170737, 0.0008657, -0.0722714, -0.0605894, + 0.2401257, 0.1969862, 0.2168735, -1.3220929, 1.1380184, + 0.2727868, 0.0089997, -0.0019725, 0.0003165, -0.0001554, + -0.0015015, -0.0665316, -0.1062708, -0.1994035, 0.4571237, + 0.1966320, -0.5222579, -0.3418279, 0.9355328, 0.3161997, + -0.0006832, 0.0294582, 0.0235511, -0.0949849, -0.0833279, + -0.1304826, 0.6301005, -0.3975369, -0.6363608, 0.9581058, + 0.3886994, -0.0008409, 0.0005322, 0.0000765, -0.0079963, + -0.0068019, 0.0268485, 0.0223828, 0.0432763, -0.1853049, + 0.1125496, 0.2002120, -0.2950350, -0.2517460, 0.6409955, + 0.4839873}, std::vector{1}, std::vector{0})})}, {59, SlaterTypeAtom( @@ -356,33 +547,35 @@ static const std::map k00heavy{ 1.995310, .841438, .611222}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.0376499, .0108983, -.0043920, .0008225, -.0006740, - .0000526}, - {.9557010, -.3481710, .1575551, -.0724435, .0285561, - -.0073721}, - {.0092343, -.2418347, .1206346, -.0608708, .0227874, - -.0063336}, - {.0016371, 1.0115134, -.4971190, .2436858, -.0929677, - .0251877}, - {-.0010022, .2449625, -.3813994, .1967026, -.0805468, - .0204885}, - {.0009467, .0246909, .4629302, .2274656, -.1282231, - .0410044}, - {-.0008191, -.0143684, .8038196, -1.3357974, .6109707, - -.1719888}, - {.0002733, .0018340, .0450050, 1.0161559, -.3492546, - .0974255}, - {-.0001985, -.0013517, -.0213752, .3972320, -.6005642, - .1729180}, - {.0000502, .0003180, .0030739, .0081288, .9556300, - -.2741263}, - {-.0000304, -.0001820, -.0017702, -.0019072, .3345544, - -.2231271}, - {.0000082, .0000476, .0004272, .0003368, -.0027194, - .6723950}, - {-.0000046, -.0000267, -.0002371, -.0001744, .0013289, - .4428469}}, + std::vector{ + .0376499, .9557010, .0092343, .0016371, -.0010022, + .0009467, -.0008191, .0002733, -.0001985, .0000502, + -.0000304, .0000082, -.0000046, .0182506, .8181224, + .1917130, .0086566, -.0050404, .0007869, -.0003688, + .0000711, -.0000157, .0000064, .0066338, .4398358, + .4880190, .1598971, -.0086233, .0020821, -.0002350, + .0185309, .1480404, .3037790, .4000376, .2727691, + .0745447, .0108983, -.3481710, -.2418347, 1.0115134, + .2449625, .0246909, -.0143684, .0018340, -.0013517, + .0003180, -.0001820, .0000476, -.0000267, -.0063976, + -.3992170, -.3374234, -.3805638, 1.3368613, .3555301, + .0015074, .0009560, -.0002001, .0000753, -.0023388, + -.2045953, -.2250791, -.1425974, .4642317, .6491539, + .1281533, -.0043920, .1575551, .1206346, -.4971190, + -.3813994, .4629302, .8038196, .0450050, -.0213752, + .0030739, -.0017702, .0004272, -.0002371, .0033056, + .1830785, .2394952, .3950785, -.9908079, -.5075423, + 1.1129261, .2958506, .0097956, -.0024030, .0008225, + -.0724435, -.0608708, .2436858, .1967026, .2274656, + -1.3357974, 1.0161559, .3972320, .0081288, -.0019072, + .0003368, -.0001744, -.0013716, -.0638256, -.1005273, + -.1839208, .4259839, .1906235, -.5127085, -.2874084, + .8606492, .3611511, -.0006740, .0285561, .0227874, + -.0929677, -.0805468, -.1282231, .6109707, -.3492546, + -.6005642, .9556300, .3345544, -.0027194, .0013289, + .0000526, -.0073721, -.0063336, .0251877, .0204885, + .0410044, -.1719888, .0974255, .1729180, -.2741263, + -.2231271, .6723950, .4428469}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -391,43 +584,106 @@ static const std::map k00heavy{ 15.733819, 11.166918, 6.703596, 5.617816, 2.408498, 1.640987}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {.0182506, -.0063976, .0033056, -.0013716}, - {.8181224, -.3992170, .1830785, -.0638256}, - {.1917130, -.3374234, .2394952, -.1005273}, - {.0086566, -.3805638, .3950785, -.1839208}, - {-.0050404, 1.3368613, -.9908079, .4259839}, - {.0007869, .3555301, -.5075423, .1906235}, - {-.0003688, .0015074, 1.1129261, -.5127085}, - {.0000711, .0009560, .2958506, -.2874084}, - {-.0000157, -.0002001, .0097956, .8606492}, - {.0000064, .0000753, -.0024030, .3611511}}, + std::vector{ + .0376499, .9557010, .0092343, .0016371, -.0010022, + .0009467, -.0008191, .0002733, -.0001985, .0000502, + -.0000304, .0000082, -.0000046, .0182506, .8181224, + .1917130, .0086566, -.0050404, .0007869, -.0003688, + .0000711, -.0000157, .0000064, .0066338, .4398358, + .4880190, .1598971, -.0086233, .0020821, -.0002350, + .0185309, .1480404, .3037790, .4000376, .2727691, + .0745447, .0108983, -.3481710, -.2418347, 1.0115134, + .2449625, .0246909, -.0143684, .0018340, -.0013517, + .0003180, -.0001820, .0000476, -.0000267, -.0063976, + -.3992170, -.3374234, -.3805638, 1.3368613, .3555301, + .0015074, .0009560, -.0002001, .0000753, -.0023388, + -.2045953, -.2250791, -.1425974, .4642317, .6491539, + .1281533, -.0043920, .1575551, .1206346, -.4971190, + -.3813994, .4629302, .8038196, .0450050, -.0213752, + .0030739, -.0017702, .0004272, -.0002371, .0033056, + .1830785, .2394952, .3950785, -.9908079, -.5075423, + 1.1129261, .2958506, .0097956, -.0024030, .0008225, + -.0724435, -.0608708, .2436858, .1967026, .2274656, + -1.3357974, 1.0161559, .3972320, .0081288, -.0019072, + .0003368, -.0001744, -.0013716, -.0638256, -.1005273, + -.1839208, .4259839, .1906235, -.5127085, -.2874084, + .8606492, .3611511, -.0006740, .0285561, .0227874, + -.0929677, -.0805468, -.1282231, .6109707, -.3492546, + -.6005642, .9556300, .3345544, -.0027194, .0013289, + .0000526, -.0073721, -.0063336, .0251877, .0204885, + .0410044, -.1719888, .0974255, .1729180, -.2741263, + -.2231271, .6723950, .4428469}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{35.619597, 20.021927, 15.934469, 11.161212, 9.030128, 5.920706, 3.876835}, std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector>{{.0066338, -.0023388}, - {.4398358, -.2045953}, - {.4880190, -.2250791}, - {.1598971, -.1425974}, - {-.0086233, .4642317}, - {.0020821, .6491539}, - {-.0002350, .1281533}}, + std::vector{ + .0376499, .9557010, .0092343, .0016371, -.0010022, + .0009467, -.0008191, .0002733, -.0001985, .0000502, + -.0000304, .0000082, -.0000046, .0182506, .8181224, + .1917130, .0086566, -.0050404, .0007869, -.0003688, + .0000711, -.0000157, .0000064, .0066338, .4398358, + .4880190, .1598971, -.0086233, .0020821, -.0002350, + .0185309, .1480404, .3037790, .4000376, .2727691, + .0745447, .0108983, -.3481710, -.2418347, 1.0115134, + .2449625, .0246909, -.0143684, .0018340, -.0013517, + .0003180, -.0001820, .0000476, -.0000267, -.0063976, + -.3992170, -.3374234, -.3805638, 1.3368613, .3555301, + .0015074, .0009560, -.0002001, .0000753, -.0023388, + -.2045953, -.2250791, -.1425974, .4642317, .6491539, + .1281533, -.0043920, .1575551, .1206346, -.4971190, + -.3813994, .4629302, .8038196, .0450050, -.0213752, + .0030739, -.0017702, .0004272, -.0002371, .0033056, + .1830785, .2394952, .3950785, -.9908079, -.5075423, + 1.1129261, .2958506, .0097956, -.0024030, .0008225, + -.0724435, -.0608708, .2436858, .1967026, .2274656, + -1.3357974, 1.0161559, .3972320, .0081288, -.0019072, + .0003368, -.0001744, -.0013716, -.0638256, -.1005273, + -.1839208, .4259839, .1906235, -.5127085, -.2874084, + .8606492, .3611511, -.0006740, .0285561, .0227874, + -.0929677, -.0805468, -.1282231, .6109707, -.3492546, + -.6005642, .9556300, .3345544, -.0027194, .0013289, + .0000526, -.0073721, -.0063336, .0251877, .0204885, + .0410044, -.1719888, .0974255, .1729180, -.2741263, + -.2231271, .6723950, .4428469}, std::vector{5, 5}, std::vector{5, 5}), - SlaterTypeAtomicShell(3, - std::vector{17.604838, 10.118322, - 6.763135, 4.400819, - 2.713060, 1.655041}, - std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{.0185309}, - {.1480404}, - {.3037790}, - {.4000376}, - {.2727691}, - {.0745447}}, - std::vector{3}, std::vector{0})})}, + SlaterTypeAtomicShell( + 3, + std::vector{17.604838, 10.118322, 6.763135, 4.400819, + 2.713060, 1.655041}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector{ + .0376499, .9557010, .0092343, .0016371, -.0010022, + .0009467, -.0008191, .0002733, -.0001985, .0000502, + -.0000304, .0000082, -.0000046, .0182506, .8181224, + .1917130, .0086566, -.0050404, .0007869, -.0003688, + .0000711, -.0000157, .0000064, .0066338, .4398358, + .4880190, .1598971, -.0086233, .0020821, -.0002350, + .0185309, .1480404, .3037790, .4000376, .2727691, + .0745447, .0108983, -.3481710, -.2418347, 1.0115134, + .2449625, .0246909, -.0143684, .0018340, -.0013517, + .0003180, -.0001820, .0000476, -.0000267, -.0063976, + -.3992170, -.3374234, -.3805638, 1.3368613, .3555301, + .0015074, .0009560, -.0002001, .0000753, -.0023388, + -.2045953, -.2250791, -.1425974, .4642317, .6491539, + .1281533, -.0043920, .1575551, .1206346, -.4971190, + -.3813994, .4629302, .8038196, .0450050, -.0213752, + .0030739, -.0017702, .0004272, -.0002371, .0033056, + .1830785, .2394952, .3950785, -.9908079, -.5075423, + 1.1129261, .2958506, .0097956, -.0024030, .0008225, + -.0724435, -.0608708, .2436858, .1967026, .2274656, + -1.3357974, 1.0161559, .3972320, .0081288, -.0019072, + .0003368, -.0001744, -.0013716, -.0638256, -.1005273, + -.1839208, .4259839, .1906235, -.5127085, -.2874084, + .8606492, .3611511, -.0006740, .0285561, .0227874, + -.0929677, -.0805468, -.1282231, .6109707, -.3492546, + -.6005642, .9556300, .3345544, -.0027194, .0013289, + .0000526, -.0073721, -.0063336, .0251877, .0204885, + .0410044, -.1719888, .0974255, .1729180, -.2741263, + -.2231271, .6723950, .4428469}, + std::vector{3}, std::vector{0})})}, {60, SlaterTypeAtom( 60, @@ -446,33 +702,35 @@ static const std::map k00heavy{ 2.037392, .850786, .615797}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.0378429, .0111258, -.0044024, .0008100, -.0006654, - .0000452}, - {.9556506, -.3488668, .1581856, -.0729348, .0286086, - -.0073010}, - {.0090421, -.2420985, .1214622, -.0614854, .0229323, - -.0063113}, - {.0016354, 1.0226469, -.5048756, .2482935, -.0943298, - .0252948}, - {-.0010230, .2334393, -.3818831, .1974919, -.0805002, - .0202072}, - {.0009556, .0231393, .4461988, .2320015, -.1296090, - .0409215}, - {-.0008153, -.0131121, .8268196, -1.3485372, .6139224, - -.1708823}, - {.0002690, .0016188, .0446912, 1.0099906, -.3508113, - .0971663}, - {-.0001937, -.0011939, -.0208780, .4064609, -.5932509, - .1681601}, - {.0000488, .0002816, .0029967, .0080325, .9369835, - -.2640111}, - {-.0000294, -.0001597, -.0017147, -.0018486, .3490434, - -.2239823}, - {.0000078, .0000411, .0004069, .0003235, -.0025198, - .6708350}, - {-.0000044, -.0000231, -.0002265, -.0001680, .0012478, - .4418762}}, + std::vector{ + .0378429, .9556506, .0090421, .0016354, -.0010230, + .0009556, -.0008153, .0002690, -.0001937, .0000488, + -.0000294, .0000078, -.0000044, .0164601, .8035708, + .2083421, .0139202, -.0096932, .0016627, -.0005323, + .0001241, -.0000275, .0000112, .0060074, .4344613, + .4832125, .1636239, -.0015963, .0016940, -.0001440, + .0188220, .1567141, .3214716, .3974978, .2554202, + .0651307, .0111258, -.3488668, -.2420985, 1.0226469, + .2334393, .0231393, -.0131121, .0016188, -.0011939, + .0002816, -.0001597, .0000411, -.0000231, -.0057896, + -.3928941, -.3100781, -.3068321, 1.2428157, .3438432, + .0016777, .0008998, -.0001784, .0000665, -.0020978, + -.2033551, -.2257071, -.1270196, .4575776, .6421118, + .1233852, -.0044024, .1581856, .1214622, -.5048756, + -.3818831, .4461988, .8268196, .0446912, -.0208780, + .0029967, -.0017147, .0004069, -.0002265, .0030793, + .1806683, .2186397, .3457904, -.9362265, -.4956144, + 1.1195556, .2923328, .0094955, -.0022809, .0008100, + -.0729348, -.0614854, .2482935, .1974919, .2320015, + -1.3485372, 1.0099906, .4064609, .0080325, -.0018486, + .0003235, -.0001680, -.0012579, -.0626388, -.0893607, + -.1580780, .3934053, .1872411, -.5150285, -.2798843, + .8465628, .3724328, -.0006654, .0286086, .0229323, + -.0943298, -.0805002, -.1296090, .6139224, -.3508113, + -.5932509, .9369835, .3490434, -.0025198, .0012478, + .0000452, -.0073010, -.0063113, .0252948, .0202072, + .0409215, -.1708823, .0971663, .1681601, -.2640111, + -.2239823, .6708350, .4418762}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -481,43 +739,106 @@ static const std::map k00heavy{ 15.899519, 11.386007, 6.861663, 5.735242, 2.462338, 1.673724}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {.0164601, -.0057896, .0030793, -.0012579}, - {.8035708, -.3928941, .1806683, -.0626388}, - {.2083421, -.3100781, .2186397, -.0893607}, - {.0139202, -.3068321, .3457904, -.1580780}, - {-.0096932, 1.2428157, -.9362265, .3934053}, - {.0016627, .3438432, -.4956144, .1872411}, - {-.0005323, .0016777, 1.1195556, -.5150285}, - {.0001241, .0008998, .2923328, -.2798843}, - {-.0000275, -.0001784, .0094955, .8465628}, - {.0000112, .0000665, -.0022809, .3724328}}, + std::vector{ + .0378429, .9556506, .0090421, .0016354, -.0010230, + .0009556, -.0008153, .0002690, -.0001937, .0000488, + -.0000294, .0000078, -.0000044, .0164601, .8035708, + .2083421, .0139202, -.0096932, .0016627, -.0005323, + .0001241, -.0000275, .0000112, .0060074, .4344613, + .4832125, .1636239, -.0015963, .0016940, -.0001440, + .0188220, .1567141, .3214716, .3974978, .2554202, + .0651307, .0111258, -.3488668, -.2420985, 1.0226469, + .2334393, .0231393, -.0131121, .0016188, -.0011939, + .0002816, -.0001597, .0000411, -.0000231, -.0057896, + -.3928941, -.3100781, -.3068321, 1.2428157, .3438432, + .0016777, .0008998, -.0001784, .0000665, -.0020978, + -.2033551, -.2257071, -.1270196, .4575776, .6421118, + .1233852, -.0044024, .1581856, .1214622, -.5048756, + -.3818831, .4461988, .8268196, .0446912, -.0208780, + .0029967, -.0017147, .0004069, -.0002265, .0030793, + .1806683, .2186397, .3457904, -.9362265, -.4956144, + 1.1195556, .2923328, .0094955, -.0022809, .0008100, + -.0729348, -.0614854, .2482935, .1974919, .2320015, + -1.3485372, 1.0099906, .4064609, .0080325, -.0018486, + .0003235, -.0001680, -.0012579, -.0626388, -.0893607, + -.1580780, .3934053, .1872411, -.5150285, -.2798843, + .8465628, .3724328, -.0006654, .0286086, .0229323, + -.0943298, -.0805002, -.1296090, .6139224, -.3508113, + -.5932509, .9369835, .3490434, -.0025198, .0012478, + .0000452, -.0073010, -.0063113, .0252948, .0202072, + .0409215, -.1708823, .0971663, .1681601, -.2640111, + -.2239823, .6708350, .4418762}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{36.662542, 20.546525, 16.415952, 11.670571, 9.170058, 6.047923, 3.955445}, std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector>{{.0060074, -.0020978}, - {.4344613, -.2033551}, - {.4832125, -.2257071}, - {.1636239, -.1270196}, - {-.0015963, .4575776}, - {.0016940, .6421118}, - {-.0001440, .1233852}}, + std::vector{ + .0378429, .9556506, .0090421, .0016354, -.0010230, + .0009556, -.0008153, .0002690, -.0001937, .0000488, + -.0000294, .0000078, -.0000044, .0164601, .8035708, + .2083421, .0139202, -.0096932, .0016627, -.0005323, + .0001241, -.0000275, .0000112, .0060074, .4344613, + .4832125, .1636239, -.0015963, .0016940, -.0001440, + .0188220, .1567141, .3214716, .3974978, .2554202, + .0651307, .0111258, -.3488668, -.2420985, 1.0226469, + .2334393, .0231393, -.0131121, .0016188, -.0011939, + .0002816, -.0001597, .0000411, -.0000231, -.0057896, + -.3928941, -.3100781, -.3068321, 1.2428157, .3438432, + .0016777, .0008998, -.0001784, .0000665, -.0020978, + -.2033551, -.2257071, -.1270196, .4575776, .6421118, + .1233852, -.0044024, .1581856, .1214622, -.5048756, + -.3818831, .4461988, .8268196, .0446912, -.0208780, + .0029967, -.0017147, .0004069, -.0002265, .0030793, + .1806683, .2186397, .3457904, -.9362265, -.4956144, + 1.1195556, .2923328, .0094955, -.0022809, .0008100, + -.0729348, -.0614854, .2482935, .1974919, .2320015, + -1.3485372, 1.0099906, .4064609, .0080325, -.0018486, + .0003235, -.0001680, -.0012579, -.0626388, -.0893607, + -.1580780, .3934053, .1872411, -.5150285, -.2798843, + .8465628, .3724328, -.0006654, .0286086, .0229323, + -.0943298, -.0805002, -.1296090, .6139224, -.3508113, + -.5932509, .9369835, .3490434, -.0025198, .0012478, + .0000452, -.0073010, -.0063113, .0252948, .0202072, + .0409215, -.1708823, .0971663, .1681601, -.2640111, + -.2239823, .6708350, .4418762}, std::vector{5, 5}, std::vector{5, 5}), - SlaterTypeAtomicShell(3, - std::vector{18.028978, 10.369350, - 6.872231, 4.452468, - 2.749827, 1.693471}, - std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{.0188220}, - {.1567141}, - {.3214716}, - {.3974978}, - {.2554202}, - {.0651307}}, - std::vector{4}, std::vector{0})})}, + SlaterTypeAtomicShell( + 3, + std::vector{18.028978, 10.369350, 6.872231, 4.452468, + 2.749827, 1.693471}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector{ + .0378429, .9556506, .0090421, .0016354, -.0010230, + .0009556, -.0008153, .0002690, -.0001937, .0000488, + -.0000294, .0000078, -.0000044, .0164601, .8035708, + .2083421, .0139202, -.0096932, .0016627, -.0005323, + .0001241, -.0000275, .0000112, .0060074, .4344613, + .4832125, .1636239, -.0015963, .0016940, -.0001440, + .0188220, .1567141, .3214716, .3974978, .2554202, + .0651307, .0111258, -.3488668, -.2420985, 1.0226469, + .2334393, .0231393, -.0131121, .0016188, -.0011939, + .0002816, -.0001597, .0000411, -.0000231, -.0057896, + -.3928941, -.3100781, -.3068321, 1.2428157, .3438432, + .0016777, .0008998, -.0001784, .0000665, -.0020978, + -.2033551, -.2257071, -.1270196, .4575776, .6421118, + .1233852, -.0044024, .1581856, .1214622, -.5048756, + -.3818831, .4461988, .8268196, .0446912, -.0208780, + .0029967, -.0017147, .0004069, -.0002265, .0030793, + .1806683, .2186397, .3457904, -.9362265, -.4956144, + 1.1195556, .2923328, .0094955, -.0022809, .0008100, + -.0729348, -.0614854, .2482935, .1974919, .2320015, + -1.3485372, 1.0099906, .4064609, .0080325, -.0018486, + .0003235, -.0001680, -.0012579, -.0626388, -.0893607, + -.1580780, .3934053, .1872411, -.5150285, -.2798843, + .8465628, .3724328, -.0006654, .0286086, .0229323, + -.0943298, -.0805002, -.1296090, .6139224, -.3508113, + -.5932509, .9369835, .3490434, -.0025198, .0012478, + .0000452, -.0073010, -.0063113, .0252948, .0202072, + .0409215, -.1708823, .0971663, .1681601, -.2640111, + -.2239823, .6708350, .4418762}, + std::vector{4}, std::vector{0})})}, {61, SlaterTypeAtom( 61, @@ -536,33 +857,35 @@ static const std::map k00heavy{ 2.078318, .860376, .620681}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.0376526, .0111847, -.0043759, .0007878, -.0006554, - .0000384}, - {.9559125, -.3492519, .1587153, -.0733649, .0286388, - -.0072301}, - {.0089390, -.2422344, .1220530, -.0619522, .0230076, - -.0062736}, - {.0016233, 1.0321402, -.5114229, .2522198, -.0953906, - .0253323}, - {-.0010368, .2232796, -.3828191, .1984142, -.0805159, - .0199607}, - {.0009579, .0220210, .4295021, .2371947, -.1310700, - .0408704}, - {-.0008066, -.0121807, .8492604, -1.3608166, .6163120, - -.1697186}, - {.0002632, .0014615, .0445228, 1.0041199, -.3517813, - .0967379}, - {-.0001882, -.0010782, -.0204945, .4147918, -.5863252, - .1637899}, - {.0000473, .0002550, .0029425, .0079073, .9190020, - -.2546519}, - {-.0000283, -.0001433, -.0016728, -.0017734, .3631372, - -.2247685}, - {.0000075, .0000364, .0003918, .0003072, -.0023696, - .6676054}, - {-.0000042, -.0000205, -.0002186, -.0001598, .0011947, - .4428291}}, + std::vector{ + .0376526, .9559125, .0089390, .0016233, -.0010368, + .0009579, -.0008066, .0002632, -.0001882, .0000473, + -.0000283, .0000075, -.0000042, .0147527, .7884088, + .2253351, .0180510, -.0130505, .0025479, -.0007215, + .0001780, -.0000385, .0000158, .0060717, .4380676, + .4860553, .1587847, -.0044951, .0019419, -.0001365, + .0193596, .1648643, .3278102, .3914749, .2477985, + .0628556, .0111847, -.3492519, -.2422344, 1.0321402, + .2232796, .0220210, -.0121807, .0014615, -.0010782, + .0002550, -.0001433, .0000364, -.0000205, -.0051943, + -.3862441, -.2912606, -.2464740, 1.1777153, .3245239, + .0011625, .0010222, -.0001788, .0000670, -.0021350, + -.2062821, -.2297059, -.1275702, .4678161, .6400471, + .1212457, -.0043759, .1587153, .1220530, -.5114229, + -.3828191, .4295021, .8492604, .0445228, -.0204945, + .0029425, -.0016728, .0003918, -.0002186, .0028290, + .1781089, .2021721, .3006727, -.8940152, -.4860081, + 1.1177006, .3047514, .0096049, -.0023172, .0007878, + -.0733649, -.0619522, .2522198, .1984142, .2371947, + -1.3608166, 1.0041199, .4147918, .0079073, -.0017734, + .0003072, -.0001598, -.0011446, -.0613855, -.0809755, + -.1365237, .3700526, .1830755, -.5101101, -.2793934, + .8395816, .3742202, -.0006554, .0286388, .0230076, + -.0953906, -.0805159, -.1310700, .6163120, -.3517813, + -.5863252, .9190020, .3631372, -.0023696, .0011947, + .0000384, -.0072301, -.0062736, .0253323, .0199607, + .0408704, -.1697186, .0967379, .1637899, -.2546519, + -.2247685, .6676054, .4428291}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -571,43 +894,106 @@ static const std::map k00heavy{ 16.041755, 11.552711, 7.065332, 5.888728, 2.506045, 1.698957}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {.0147527, -.0051943, .0028290, -.0011446}, - {.7884088, -.3862441, .1781089, -.0613855}, - {.2253351, -.2912606, .2021721, -.0809755}, - {.0180510, -.2464740, .3006727, -.1365237}, - {-.0130505, 1.1777153, -.8940152, .3700526}, - {.0025479, .3245239, -.4860081, .1830755}, - {-.0007215, .0011625, 1.1177006, -.5101101}, - {.0001780, .0010222, .3047514, -.2793934}, - {-.0000385, -.0001788, .0096049, .8395816}, - {.0000158, .0000670, -.0023172, .3742202}}, + std::vector{ + .0376526, .9559125, .0089390, .0016233, -.0010368, + .0009579, -.0008066, .0002632, -.0001882, .0000473, + -.0000283, .0000075, -.0000042, .0147527, .7884088, + .2253351, .0180510, -.0130505, .0025479, -.0007215, + .0001780, -.0000385, .0000158, .0060717, .4380676, + .4860553, .1587847, -.0044951, .0019419, -.0001365, + .0193596, .1648643, .3278102, .3914749, .2477985, + .0628556, .0111847, -.3492519, -.2422344, 1.0321402, + .2232796, .0220210, -.0121807, .0014615, -.0010782, + .0002550, -.0001433, .0000364, -.0000205, -.0051943, + -.3862441, -.2912606, -.2464740, 1.1777153, .3245239, + .0011625, .0010222, -.0001788, .0000670, -.0021350, + -.2062821, -.2297059, -.1275702, .4678161, .6400471, + .1212457, -.0043759, .1587153, .1220530, -.5114229, + -.3828191, .4295021, .8492604, .0445228, -.0204945, + .0029425, -.0016728, .0003918, -.0002186, .0028290, + .1781089, .2021721, .3006727, -.8940152, -.4860081, + 1.1177006, .3047514, .0096049, -.0023172, .0007878, + -.0733649, -.0619522, .2522198, .1984142, .2371947, + -1.3608166, 1.0041199, .4147918, .0079073, -.0017734, + .0003072, -.0001598, -.0011446, -.0613855, -.0809755, + -.1365237, .3700526, .1830755, -.5101101, -.2793934, + .8395816, .3742202, -.0006554, .0286388, .0230076, + -.0953906, -.0805159, -.1310700, .6163120, -.3517813, + -.5863252, .9190020, .3631372, -.0023696, .0011947, + .0000384, -.0072301, -.0062736, .0253323, .0199607, + .0408704, -.1697186, .0967379, .1637899, -.2546519, + -.2247685, .6676054, .4428291}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{37.170325, 20.912933, 16.725468, 11.821550, 9.400657, 6.192424, 4.043059}, std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector>{{.0060717, -.0021350}, - {.4380676, -.2062821}, - {.4860553, -.2297059}, - {.1587847, -.1275702}, - {-.0044951, .4678161}, - {.0019419, .6400471}, - {-.0001365, .1212457}}, + std::vector{ + .0376526, .9559125, .0089390, .0016233, -.0010368, + .0009579, -.0008066, .0002632, -.0001882, .0000473, + -.0000283, .0000075, -.0000042, .0147527, .7884088, + .2253351, .0180510, -.0130505, .0025479, -.0007215, + .0001780, -.0000385, .0000158, .0060717, .4380676, + .4860553, .1587847, -.0044951, .0019419, -.0001365, + .0193596, .1648643, .3278102, .3914749, .2477985, + .0628556, .0111847, -.3492519, -.2422344, 1.0321402, + .2232796, .0220210, -.0121807, .0014615, -.0010782, + .0002550, -.0001433, .0000364, -.0000205, -.0051943, + -.3862441, -.2912606, -.2464740, 1.1777153, .3245239, + .0011625, .0010222, -.0001788, .0000670, -.0021350, + -.2062821, -.2297059, -.1275702, .4678161, .6400471, + .1212457, -.0043759, .1587153, .1220530, -.5114229, + -.3828191, .4295021, .8492604, .0445228, -.0204945, + .0029425, -.0016728, .0003918, -.0002186, .0028290, + .1781089, .2021721, .3006727, -.8940152, -.4860081, + 1.1177006, .3047514, .0096049, -.0023172, .0007878, + -.0733649, -.0619522, .2522198, .1984142, .2371947, + -1.3608166, 1.0041199, .4147918, .0079073, -.0017734, + .0003072, -.0001598, -.0011446, -.0613855, -.0809755, + -.1365237, .3700526, .1830755, -.5101101, -.2793934, + .8395816, .3742202, -.0006554, .0286388, .0230076, + -.0953906, -.0805159, -.1310700, .6163120, -.3517813, + -.5863252, .9190020, .3631372, -.0023696, .0011947, + .0000384, -.0072301, -.0062736, .0253323, .0199607, + .0408704, -.1697186, .0967379, .1637899, -.2546519, + -.2247685, .6676054, .4428291}, std::vector{5, 5}, std::vector{5, 5}), - SlaterTypeAtomicShell(3, - std::vector{18.396071, 10.595185, - 7.014692, 4.559395, - 2.824301, 1.742054}, - std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{.0193596}, - {.1648643}, - {.3278102}, - {.3914749}, - {.2477985}, - {.0628556}}, - std::vector{5}, std::vector{0})})}, + SlaterTypeAtomicShell( + 3, + std::vector{18.396071, 10.595185, 7.014692, 4.559395, + 2.824301, 1.742054}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector{ + .0376526, .9559125, .0089390, .0016233, -.0010368, + .0009579, -.0008066, .0002632, -.0001882, .0000473, + -.0000283, .0000075, -.0000042, .0147527, .7884088, + .2253351, .0180510, -.0130505, .0025479, -.0007215, + .0001780, -.0000385, .0000158, .0060717, .4380676, + .4860553, .1587847, -.0044951, .0019419, -.0001365, + .0193596, .1648643, .3278102, .3914749, .2477985, + .0628556, .0111847, -.3492519, -.2422344, 1.0321402, + .2232796, .0220210, -.0121807, .0014615, -.0010782, + .0002550, -.0001433, .0000364, -.0000205, -.0051943, + -.3862441, -.2912606, -.2464740, 1.1777153, .3245239, + .0011625, .0010222, -.0001788, .0000670, -.0021350, + -.2062821, -.2297059, -.1275702, .4678161, .6400471, + .1212457, -.0043759, .1587153, .1220530, -.5114229, + -.3828191, .4295021, .8492604, .0445228, -.0204945, + .0029425, -.0016728, .0003918, -.0002186, .0028290, + .1781089, .2021721, .3006727, -.8940152, -.4860081, + 1.1177006, .3047514, .0096049, -.0023172, .0007878, + -.0733649, -.0619522, .2522198, .1984142, .2371947, + -1.3608166, 1.0041199, .4147918, .0079073, -.0017734, + .0003072, -.0001598, -.0011446, -.0613855, -.0809755, + -.1365237, .3700526, .1830755, -.5101101, -.2793934, + .8395816, .3742202, -.0006554, .0286388, .0230076, + -.0953906, -.0805159, -.1310700, .6163120, -.3517813, + -.5863252, .9190020, .3631372, -.0023696, .0011947, + .0000384, -.0072301, -.0062736, .0253323, .0199607, + .0408704, -.1697186, .0967379, .1637899, -.2546519, + -.2247685, .6676054, .4428291}, + std::vector{5}, std::vector{0})})}, {62, SlaterTypeAtom( 62, @@ -626,33 +1012,35 @@ static const std::map k00heavy{ 2.119230, .868757, .624307}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.0387559, .0115616, -.0044441, .0007837, -.0006638, - .0000340}, - {.9551018, -.3502588, .1594399, -.0738288, .0286847, - -.0071665}, - {.0085391, -.2423404, .1227711, -.0624809, .0230812, - -.0062414}, - {.0016798, 1.0428324, -.5188718, .2565352, -.0965237, - .0254052}, - {-.0010909, .2122095, -.3836314, .1991848, -.0804862, - .0197176}, - {.0009905, .0207848, .4172064, .2350371, -.1288094, - .0398236}, - {-.0008191, -.0111736, .8680290, -1.3655623, .6145362, - -.1675405}, - {.0002650, .0013239, .0441635, .9947914, -.3500220, - .0955977}, - {-.0001879, -.0009784, -.0199835, .4263414, -.5809364, - .1600779}, - {.0000471, .0002325, .0028620, .0078087, .9002921, - -.2453857}, - {-.0000281, -.0001298, -.0016202, -.0017186, .3772017, - -.2257178}, - {.0000072, .0000325, .0003727, .0002928, -.0019767, - .6681294}, - {-.0000041, -.0000183, -.0002083, -.0001526, .0010134, - .4401656}}, + std::vector{ + .0387559, .9551018, .0085391, .0016798, -.0010909, + .0009905, -.0008191, .0002650, -.0001879, .0000471, + -.0000281, .0000072, -.0000041, .0128293, .7698796, + .2458547, .0215147, -.0153342, .0034048, -.0009285, + .0002346, -.0000502, .0000206, .0054904, .4333531, + .4830415, .1629644, -.0005188, .0017426, -.0000812, + .0200298, .1755422, .3376071, .3829486, .2371633, + .0595922, .0115616, -.3502588, -.2423404, 1.0428324, + .2122095, .0207848, -.0111736, .0013239, -.0009784, + .0002325, -.0001298, .0000325, -.0000183, -.0045170, + -.3777737, -.2770595, -.1890108, 1.1256312, .2977482, + .0004111, .0011476, -.0001809, .0000676, -.0019121, + -.2050253, -.2309239, -.1176802, .4670507, .6332190, + .1172183, -.0044441, .1594399, .1227711, -.5188718, + -.3836314, .4172064, .8680290, .0441635, -.0199835, + .0028620, -.0016202, .0003727, -.0002083, .0025373, + .1745975, .1892418, .2602644, -.8695162, -.4636421, + 1.1226711, .3081420, .0094603, -.0022605, .0007837, + -.0738288, -.0624809, .2565352, .1991848, .2350371, + -1.3655623, .9947914, .4263414, .0078087, -.0017186, + .0002928, -.0001526, -.0010145, -.0597995, -.0740265, + -.1167911, .3530641, .1747008, -.5093662, -.2753301, + .8271293, .3829636, -.0006638, .0286847, .0230812, + -.0965237, -.0804862, -.1288094, .6145362, -.3500220, + -.5809364, .9002921, .3772017, -.0019767, .0010134, + .0000340, -.0071665, -.0062414, .0254052, .0197176, + .0398236, -.1675405, .0955977, .1600779, -.2453857, + -.2257178, .6681294, .4401656}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -661,43 +1049,106 @@ static const std::map k00heavy{ 16.141744, 11.669037, 7.244475, 6.017516, 2.554320, 1.728467}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {.0128293, -.0045170, .0025373, -.0010145}, - {.7698796, -.3777737, .1745975, -.0597995}, - {.2458547, -.2770595, .1892418, -.0740265}, - {.0215147, -.1890108, .2602644, -.1167911}, - {-.0153342, 1.1256312, -.8695162, .3530641}, - {.0034048, .2977482, -.4636421, .1747008}, - {-.0009285, .0004111, 1.1226711, -.5093662}, - {.0002346, .0011476, .3081420, -.2753301}, - {-.0000502, -.0001809, .0094603, .8271293}, - {.0000206, .0000676, -.0022605, .3829636}}, + std::vector{ + .0387559, .9551018, .0085391, .0016798, -.0010909, + .0009905, -.0008191, .0002650, -.0001879, .0000471, + -.0000281, .0000072, -.0000041, .0128293, .7698796, + .2458547, .0215147, -.0153342, .0034048, -.0009285, + .0002346, -.0000502, .0000206, .0054904, .4333531, + .4830415, .1629644, -.0005188, .0017426, -.0000812, + .0200298, .1755422, .3376071, .3829486, .2371633, + .0595922, .0115616, -.3502588, -.2423404, 1.0428324, + .2122095, .0207848, -.0111736, .0013239, -.0009784, + .0002325, -.0001298, .0000325, -.0000183, -.0045170, + -.3777737, -.2770595, -.1890108, 1.1256312, .2977482, + .0004111, .0011476, -.0001809, .0000676, -.0019121, + -.2050253, -.2309239, -.1176802, .4670507, .6332190, + .1172183, -.0044441, .1594399, .1227711, -.5188718, + -.3836314, .4172064, .8680290, .0441635, -.0199835, + .0028620, -.0016202, .0003727, -.0002083, .0025373, + .1745975, .1892418, .2602644, -.8695162, -.4636421, + 1.1226711, .3081420, .0094603, -.0022605, .0007837, + -.0738288, -.0624809, .2565352, .1991848, .2350371, + -1.3655623, .9947914, .4263414, .0078087, -.0017186, + .0002928, -.0001526, -.0010145, -.0597995, -.0740265, + -.1167911, .3530641, .1747008, -.5093662, -.2753301, + .8271293, .3829636, -.0006638, .0286847, .0230812, + -.0965237, -.0804862, -.1288094, .6145362, -.3500220, + -.5809364, .9002921, .3772017, -.0019767, .0010134, + .0000340, -.0071665, -.0062414, .0254052, .0197176, + .0398236, -.1675405, .0955977, .1600779, -.2453857, + -.2257178, .6681294, .4401656}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{38.244436, 21.430627, 17.191602, 12.265523, 9.551774, 6.314693, 4.118198}, std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector>{{.0054904, -.0019121}, - {.4333531, -.2050253}, - {.4830415, -.2309239}, - {.1629644, -.1176802}, - {-.0005188, .4670507}, - {.0017426, .6332190}, - {-.0000812, .1172183}}, + std::vector{ + .0387559, .9551018, .0085391, .0016798, -.0010909, + .0009905, -.0008191, .0002650, -.0001879, .0000471, + -.0000281, .0000072, -.0000041, .0128293, .7698796, + .2458547, .0215147, -.0153342, .0034048, -.0009285, + .0002346, -.0000502, .0000206, .0054904, .4333531, + .4830415, .1629644, -.0005188, .0017426, -.0000812, + .0200298, .1755422, .3376071, .3829486, .2371633, + .0595922, .0115616, -.3502588, -.2423404, 1.0428324, + .2122095, .0207848, -.0111736, .0013239, -.0009784, + .0002325, -.0001298, .0000325, -.0000183, -.0045170, + -.3777737, -.2770595, -.1890108, 1.1256312, .2977482, + .0004111, .0011476, -.0001809, .0000676, -.0019121, + -.2050253, -.2309239, -.1176802, .4670507, .6332190, + .1172183, -.0044441, .1594399, .1227711, -.5188718, + -.3836314, .4172064, .8680290, .0441635, -.0199835, + .0028620, -.0016202, .0003727, -.0002083, .0025373, + .1745975, .1892418, .2602644, -.8695162, -.4636421, + 1.1226711, .3081420, .0094603, -.0022605, .0007837, + -.0738288, -.0624809, .2565352, .1991848, .2350371, + -1.3655623, .9947914, .4263414, .0078087, -.0017186, + .0002928, -.0001526, -.0010145, -.0597995, -.0740265, + -.1167911, .3530641, .1747008, -.5093662, -.2753301, + .8271293, .3829636, -.0006638, .0286847, .0230812, + -.0965237, -.0804862, -.1288094, .6145362, -.3500220, + -.5809364, .9002921, .3772017, -.0019767, .0010134, + .0000340, -.0071665, -.0062414, .0254052, .0197176, + .0398236, -.1675405, .0955977, .1600779, -.2453857, + -.2257178, .6681294, .4401656}, std::vector{5, 5}, std::vector{5, 5}), - SlaterTypeAtomicShell(3, - std::vector{18.738213, 10.788462, - 7.107954, 4.631628, - 2.885482, 1.789754}, - std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{.0200298}, - {.1755422}, - {.3376071}, - {.3829486}, - {.2371633}, - {.0595922}}, - std::vector{6}, std::vector{0})})}, + SlaterTypeAtomicShell( + 3, + std::vector{18.738213, 10.788462, 7.107954, 4.631628, + 2.885482, 1.789754}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector{ + .0387559, .9551018, .0085391, .0016798, -.0010909, + .0009905, -.0008191, .0002650, -.0001879, .0000471, + -.0000281, .0000072, -.0000041, .0128293, .7698796, + .2458547, .0215147, -.0153342, .0034048, -.0009285, + .0002346, -.0000502, .0000206, .0054904, .4333531, + .4830415, .1629644, -.0005188, .0017426, -.0000812, + .0200298, .1755422, .3376071, .3829486, .2371633, + .0595922, .0115616, -.3502588, -.2423404, 1.0428324, + .2122095, .0207848, -.0111736, .0013239, -.0009784, + .0002325, -.0001298, .0000325, -.0000183, -.0045170, + -.3777737, -.2770595, -.1890108, 1.1256312, .2977482, + .0004111, .0011476, -.0001809, .0000676, -.0019121, + -.2050253, -.2309239, -.1176802, .4670507, .6332190, + .1172183, -.0044441, .1594399, .1227711, -.5188718, + -.3836314, .4172064, .8680290, .0441635, -.0199835, + .0028620, -.0016202, .0003727, -.0002083, .0025373, + .1745975, .1892418, .2602644, -.8695162, -.4636421, + 1.1226711, .3081420, .0094603, -.0022605, .0007837, + -.0738288, -.0624809, .2565352, .1991848, .2350371, + -1.3655623, .9947914, .4263414, .0078087, -.0017186, + .0002928, -.0001526, -.0010145, -.0597995, -.0740265, + -.1167911, .3530641, .1747008, -.5093662, -.2753301, + .8271293, .3829636, -.0006638, .0286847, .0230812, + -.0965237, -.0804862, -.1288094, .6145362, -.3500220, + -.5809364, .9002921, .3772017, -.0019767, .0010134, + .0000340, -.0071665, -.0062414, .0254052, .0197176, + .0398236, -.1675405, .0955977, .1600779, -.2453857, + -.2257178, .6681294, .4401656}, + std::vector{6}, std::vector{0})})}, {63, SlaterTypeAtom( 63, @@ -716,33 +1167,35 @@ static const std::map k00heavy{ 2.138866, .880123, .630366}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.0396890, .0119594, -.0045411, .0007967, -.0006835, - .0000407}, - {.9544307, -.3512656, .1601771, -.0742787, .0287203, - -.0071187}, - {.0081860, -.2428338, .1236103, -.0630478, .0231432, - -.0061940}, - {.0017165, 1.0520637, -.5254346, .2603338, -.0973770, - .0253892}, - {-.0011322, .2032609, -.3855261, .2004215, -.0806542, - .0196043}, - {.0010130, .0193237, .4084007, .2311582, -.1254172, - .0382502}, - {-.0008238, -.0100344, .8832894, -1.3684340, .6111545, - -.1647640}, - {.0002645, .0011419, .0437972, .9726206, -.3401159, - .0916990}, - {-.0001849, -.0008437, -.0193454, .4507848, -.5809316, - .1588445}, - {.0000451, .0001963, .0026807, .0078115, .9022193, - -.2450158}, - {-.0000270, -.0001096, -.0015265, -.0017536, .3687225, - -.2191528}, - {.0000071, .0000280, .0003602, .0003050, -.0022276, - .6585999}, - {-.0000040, -.0000157, -.0002005, -.0001583, .0011189, - .4488125}}, + std::vector{ + .0396890, .9544307, .0081860, .0017165, -.0011322, + .0010130, -.0008238, .0002645, -.0001849, .0000451, + -.0000270, .0000071, -.0000040, -.0117778, -.7617137, + -.2549446, -.0223334, .0155142, -.0036625, .0010064, + -.0002539, .0000541, -.0000221, .0052766, .4336767, + .4838806, .1616225, -.0008665, .0018418, -.0000649, + .0205530, .1846057, .3482363, .3767843, .2258755, + .0551175, .0119594, -.3512656, -.2428338, 1.0520637, + .2032609, .0193237, -.0100344, .0011419, -.0008437, + .0001963, -.0001096, .0000280, -.0000157, -.0041233, + -.3747002, -.2722306, -.1611394, 1.1079101, .2797576, + -.0000781, .0012103, -.0001777, .0000658, -.0018367, + -.2060677, -.2337758, -.1135126, .4720152, .6290323, + .1150725, -.0045411, .1601771, .1236103, -.5254346, + -.3855261, .4084007, .8832894, .0437972, -.0193454, + .0026807, -.0015265, .0003602, -.0002005, .0023670, + .1735450, .1859051, .2449422, -.8751312, -.4421369, + 1.1289997, .3050669, .0091511, -.0021527, .0007967, + -.0742787, -.0630478, .2603338, .2004215, .2311582, + -1.3684340, .9726206, .4507848, .0078115, -.0017536, + .0003050, -.0001583, -.0009353, -.0590199, -.0714562, + -.1080914, .3491886, .1669613, -.5100191, -.2681361, + .8166134, .3902818, -.0006835, .0287203, .0231432, + -.0973770, -.0806542, -.1254172, .6111545, -.3401159, + -.5809316, .9022193, .3687225, -.0022276, .0011189, + .0000407, -.0071187, -.0061940, .0253892, .0196043, + .0382502, -.1647640, .0916990, .1588445, -.2450158, + -.2191528, .6585999, .4488125}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -751,43 +1204,106 @@ static const std::map k00heavy{ 16.334643, 11.814935, 7.399224, 6.128648, 2.600679, 1.754749}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {-.0117778, -.0041233, .0023670, -.0009353}, - {-.7617137, -.3747002, .1735450, -.0590199}, - {-.2549446, -.2722306, .1859051, -.0714562}, - {-.0223334, -.1611394, .2449422, -.1080914}, - {.0155142, 1.1079101, -.8751312, .3491886}, - {-.0036625, .2797576, -.4421369, .1669613}, - {.0010064, -.0000781, 1.1289997, -.5100191}, - {-.0002539, .0012103, .3050669, -.2681361}, - {.0000541, -.0001777, .0091511, .8166134}, - {-.0000221, .0000658, -.0021527, .3902818}}, + std::vector{ + .0396890, .9544307, .0081860, .0017165, -.0011322, + .0010130, -.0008238, .0002645, -.0001849, .0000451, + -.0000270, .0000071, -.0000040, -.0117778, -.7617137, + -.2549446, -.0223334, .0155142, -.0036625, .0010064, + -.0002539, .0000541, -.0000221, .0052766, .4336767, + .4838806, .1616225, -.0008665, .0018418, -.0000649, + .0205530, .1846057, .3482363, .3767843, .2258755, + .0551175, .0119594, -.3512656, -.2428338, 1.0520637, + .2032609, .0193237, -.0100344, .0011419, -.0008437, + .0001963, -.0001096, .0000280, -.0000157, -.0041233, + -.3747002, -.2722306, -.1611394, 1.1079101, .2797576, + -.0000781, .0012103, -.0001777, .0000658, -.0018367, + -.2060677, -.2337758, -.1135126, .4720152, .6290323, + .1150725, -.0045411, .1601771, .1236103, -.5254346, + -.3855261, .4084007, .8832894, .0437972, -.0193454, + .0026807, -.0015265, .0003602, -.0002005, .0023670, + .1735450, .1859051, .2449422, -.8751312, -.4421369, + 1.1289997, .3050669, .0091511, -.0021527, .0007967, + -.0742787, -.0630478, .2603338, .2004215, .2311582, + -1.3684340, .9726206, .4507848, .0078115, -.0017536, + .0003050, -.0001583, -.0009353, -.0590199, -.0714562, + -.1080914, .3491886, .1669613, -.5100191, -.2681361, + .8166134, .3902818, -.0006835, .0287203, .0231432, + -.0973770, -.0806542, -.1254172, .6111545, -.3401159, + -.5809316, .9022193, .3687225, -.0022276, .0011189, + .0000407, -.0071187, -.0061940, .0253892, .0196043, + .0382502, -.1647640, .0916990, .1588445, -.2450158, + -.2191528, .6585999, .4488125}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{39.027658, 21.857710, 17.561048, 12.522999, 9.746916, 6.446731, 4.199686}, std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector>{{.0052766, -.0018367}, - {.4336767, -.2060677}, - {.4838806, -.2337758}, - {.1616225, -.1135126}, - {-.0008665, .4720152}, - {.0018418, .6290323}, - {-.0000649, .1150725}}, + std::vector{ + .0396890, .9544307, .0081860, .0017165, -.0011322, + .0010130, -.0008238, .0002645, -.0001849, .0000451, + -.0000270, .0000071, -.0000040, -.0117778, -.7617137, + -.2549446, -.0223334, .0155142, -.0036625, .0010064, + -.0002539, .0000541, -.0000221, .0052766, .4336767, + .4838806, .1616225, -.0008665, .0018418, -.0000649, + .0205530, .1846057, .3482363, .3767843, .2258755, + .0551175, .0119594, -.3512656, -.2428338, 1.0520637, + .2032609, .0193237, -.0100344, .0011419, -.0008437, + .0001963, -.0001096, .0000280, -.0000157, -.0041233, + -.3747002, -.2722306, -.1611394, 1.1079101, .2797576, + -.0000781, .0012103, -.0001777, .0000658, -.0018367, + -.2060677, -.2337758, -.1135126, .4720152, .6290323, + .1150725, -.0045411, .1601771, .1236103, -.5254346, + -.3855261, .4084007, .8832894, .0437972, -.0193454, + .0026807, -.0015265, .0003602, -.0002005, .0023670, + .1735450, .1859051, .2449422, -.8751312, -.4421369, + 1.1289997, .3050669, .0091511, -.0021527, .0007967, + -.0742787, -.0630478, .2603338, .2004215, .2311582, + -1.3684340, .9726206, .4507848, .0078115, -.0017536, + .0003050, -.0001583, -.0009353, -.0590199, -.0714562, + -.1080914, .3491886, .1669613, -.5100191, -.2681361, + .8166134, .3902818, -.0006835, .0287203, .0231432, + -.0973770, -.0806542, -.1254172, .6111545, -.3401159, + -.5809316, .9022193, .3687225, -.0022276, .0011189, + .0000407, -.0071187, -.0061940, .0253892, .0196043, + .0382502, -.1647640, .0916990, .1588445, -.2450158, + -.2191528, .6585999, .4488125}, std::vector{5, 5}, std::vector{5, 5}), - SlaterTypeAtomicShell(3, - std::vector{19.096807, 11.001211, - 7.210563, 4.694780, - 2.936420, 1.834357}, - std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{.0205530}, - {.1846057}, - {.3482363}, - {.3767843}, - {.2258755}, - {.0551175}}, - std::vector{7}, std::vector{0})})}, + SlaterTypeAtomicShell( + 3, + std::vector{19.096807, 11.001211, 7.210563, 4.694780, + 2.936420, 1.834357}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector{ + .0396890, .9544307, .0081860, .0017165, -.0011322, + .0010130, -.0008238, .0002645, -.0001849, .0000451, + -.0000270, .0000071, -.0000040, -.0117778, -.7617137, + -.2549446, -.0223334, .0155142, -.0036625, .0010064, + -.0002539, .0000541, -.0000221, .0052766, .4336767, + .4838806, .1616225, -.0008665, .0018418, -.0000649, + .0205530, .1846057, .3482363, .3767843, .2258755, + .0551175, .0119594, -.3512656, -.2428338, 1.0520637, + .2032609, .0193237, -.0100344, .0011419, -.0008437, + .0001963, -.0001096, .0000280, -.0000157, -.0041233, + -.3747002, -.2722306, -.1611394, 1.1079101, .2797576, + -.0000781, .0012103, -.0001777, .0000658, -.0018367, + -.2060677, -.2337758, -.1135126, .4720152, .6290323, + .1150725, -.0045411, .1601771, .1236103, -.5254346, + -.3855261, .4084007, .8832894, .0437972, -.0193454, + .0026807, -.0015265, .0003602, -.0002005, .0023670, + .1735450, .1859051, .2449422, -.8751312, -.4421369, + 1.1289997, .3050669, .0091511, -.0021527, .0007967, + -.0742787, -.0630478, .2603338, .2004215, .2311582, + -1.3684340, .9726206, .4507848, .0078115, -.0017536, + .0003050, -.0001583, -.0009353, -.0590199, -.0714562, + -.1080914, .3491886, .1669613, -.5100191, -.2681361, + .8166134, .3902818, -.0006835, .0287203, .0231432, + -.0973770, -.0806542, -.1254172, .6111545, -.3401159, + -.5809316, .9022193, .3687225, -.0022276, .0011189, + .0000407, -.0071187, -.0061940, .0253892, .0196043, + .0382502, -.1647640, .0916990, .1588445, -.2450158, + -.2191528, .6585999, .4488125}, + std::vector{7}, std::vector{0})})}, {64, SlaterTypeAtom( 64, @@ -806,33 +1322,38 @@ static const std::map k00heavy{ 2.257096, .960339, .672792}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.0420691, .0127455, -.0047526, .0008158, -.0006954, - .0000720}, - {.9525147, -.3529691, .1611296, -.0749927, .0296509, - -.0076424}, - {.0075650, -.2433260, .1246522, -.0639987, .0241160, - -.0065899}, - {.0018127, 1.0631018, -.5333925, .2658271, -.1019239, - .0273059}, - {-.0012151, .1928545, -.3878813, .2019952, -.0830467, - .0211034}, - {.0010492, .0173924, .3944648, .2180020, -.1230900, - .0377354}, - {-.0008261, -.0084947, .9061253, -1.3635768, .6247937, - -.1725984}, - {.0002810, .0009599, .0442898, 1.0571236, -.3808640, - .1024853}, - {-.0002049, -.0007538, -.0207889, .3667872, -.5910739, - .1735755}, - {.0000547, .0001965, .0032025, .0076058, .9236428, - -.2672035}, - {-.0000322, -.0001073, -.0017757, -.0015560, .3786176, - -.2292665}, - {.0000079, .0000255, .0003860, .0002614, -.0009589, - .6108239}, - {-.0000042, -.0000134, -.0002006, -.0001249, .0005687, - .5067429}}, + std::vector{ + .0420691, .9525147, .0075650, .0018127, -.0012151, + .0010492, -.0008261, .0002810, -.0002049, .0000547, + -.0000322, .0000079, -.0000042, -.0107638, -.7530522, + -.2644268, -.0232697, .0156807, -.0040411, .0012300, + -.0003029, .0000604, -.0000245, .0058312, .4511434, + .5051879, .1405776, -.0234851, .0048487, -.0008887, + .0002546, -.0000519, .0218561, .2029585, .3742865, + .3664927, .1923501, .0339587, .0127455, -.3529691, + -.2433260, 1.0631018, .1928545, .0173924, -.0084947, + .0009599, -.0007538, .0001965, -.0001073, .0000255, + -.0000134, -.0037609, -.3712357, -.2695431, -.1395232, + 1.1051456, .2563903, -.0029274, .0017308, -.0002516, + .0000884, -.0022044, -.2162180, -.2541038, -.0324071, + .5331148, .5676620, .0610118, -.0017668, .0005846, + -.0047526, .1611296, .1246522, -.5333925, -.3878813, + .3944648, .9061253, .0442898, -.0207889, .0032025, + -.0017757, .0003860, -.0002006, .0021707, .1731237, + .1816029, .2230787, -.8724022, -.4477478, 1.1346508, + .3269394, .0093536, -.0021750, .0007132, .0525862, + .0679004, -.0155780, -.1157790, -.2227439, .1736178, + .6154078, .4040166, .0008158, -.0749927, -.0639987, + .2658271, .2019952, .2180020, -1.3635768, 1.0571236, + .3667872, .0076058, -.0015560, .0002614, -.0001249, + -.0008905, -.0607787, -.0726016, -.1059017, .3667072, + .1675361, -.5211082, -.3039613, .8732748, .3499930, + -.0006954, .0296509, .0241160, -.1019239, -.0830467, + -.1230900, .6247937, -.3808640, -.5910739, .9236428, + .3786176, -.0009589, .0005687, .0000720, -.0076424, + -.0065899, .0273059, .0211034, .0377354, -.1725984, + .1024853, .1735755, -.2672035, -.2292665, .6108239, + .5067429}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -841,17 +1362,38 @@ static const std::map k00heavy{ 16.519189, 11.855231, 7.661230, 6.362660, 2.703895, 1.822405}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {-.0107638, -.0037609, .0021707, -.0008905}, - {-.7530522, -.3712357, .1731237, -.0607787}, - {-.2644268, -.2695431, .1816029, -.0726016}, - {-.0232697, -.1395232, .2230787, -.1059017}, - {.0156807, 1.1051456, -.8724022, .3667072}, - {-.0040411, .2563903, -.4477478, .1675361}, - {.0012300, -.0029274, 1.1346508, -.5211082}, - {-.0003029, .0017308, .3269394, -.3039613}, - {.0000604, -.0002516, .0093536, .8732748}, - {-.0000245, .0000884, -.0021750, .3499930}}, + std::vector{ + .0420691, .9525147, .0075650, .0018127, -.0012151, + .0010492, -.0008261, .0002810, -.0002049, .0000547, + -.0000322, .0000079, -.0000042, -.0107638, -.7530522, + -.2644268, -.0232697, .0156807, -.0040411, .0012300, + -.0003029, .0000604, -.0000245, .0058312, .4511434, + .5051879, .1405776, -.0234851, .0048487, -.0008887, + .0002546, -.0000519, .0218561, .2029585, .3742865, + .3664927, .1923501, .0339587, .0127455, -.3529691, + -.2433260, 1.0631018, .1928545, .0173924, -.0084947, + .0009599, -.0007538, .0001965, -.0001073, .0000255, + -.0000134, -.0037609, -.3712357, -.2695431, -.1395232, + 1.1051456, .2563903, -.0029274, .0017308, -.0002516, + .0000884, -.0022044, -.2162180, -.2541038, -.0324071, + .5331148, .5676620, .0610118, -.0017668, .0005846, + -.0047526, .1611296, .1246522, -.5333925, -.3878813, + .3944648, .9061253, .0442898, -.0207889, .0032025, + -.0017757, .0003860, -.0002006, .0021707, .1731237, + .1816029, .2230787, -.8724022, -.4477478, 1.1346508, + .3269394, .0093536, -.0021750, .0007132, .0525862, + .0679004, -.0155780, -.1157790, -.2227439, .1736178, + .6154078, .4040166, .0008158, -.0749927, -.0639987, + .2658271, .2019952, .2180020, -1.3635768, 1.0571236, + .3667872, .0076058, -.0015560, .0002614, -.0001249, + -.0008905, -.0607787, -.0726016, -.1059017, .3667072, + .1675361, -.5211082, -.3039613, .8732748, .3499930, + -.0006954, .0296509, .0241160, -.1019239, -.0830467, + -.1230900, .6247937, -.3808640, -.5910739, .9236428, + .3786176, -.0009589, .0005687, .0000720, -.0076424, + -.0065899, .0273059, .0211034, .0377354, -.1725984, + .1024853, .1735755, -.2672035, -.2292665, .6108239, + .5067429}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -859,29 +1401,77 @@ static const std::map k00heavy{ 9.278723, 6.234138, 3.901196, 2.198174, 1.221245}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0058312, -.0022044, .0007132}, - {.4511434, -.2162180, .0525862}, - {.5051879, -.2541038, .0679004}, - {.1405776, -.0324071, -.0155780}, - {-.0234851, .5331148, -.1157790}, - {.0048487, .5676620, -.2227439}, - {-.0008887, .0610118, .1736178}, - {.0002546, -.0017668, .6154078}, - {-.0000519, .0005846, .4040166}}, + std::vector{ + .0420691, .9525147, .0075650, .0018127, -.0012151, + .0010492, -.0008261, .0002810, -.0002049, .0000547, + -.0000322, .0000079, -.0000042, -.0107638, -.7530522, + -.2644268, -.0232697, .0156807, -.0040411, .0012300, + -.0003029, .0000604, -.0000245, .0058312, .4511434, + .5051879, .1405776, -.0234851, .0048487, -.0008887, + .0002546, -.0000519, .0218561, .2029585, .3742865, + .3664927, .1923501, .0339587, .0127455, -.3529691, + -.2433260, 1.0631018, .1928545, .0173924, -.0084947, + .0009599, -.0007538, .0001965, -.0001073, .0000255, + -.0000134, -.0037609, -.3712357, -.2695431, -.1395232, + 1.1051456, .2563903, -.0029274, .0017308, -.0002516, + .0000884, -.0022044, -.2162180, -.2541038, -.0324071, + .5331148, .5676620, .0610118, -.0017668, .0005846, + -.0047526, .1611296, .1246522, -.5333925, -.3878813, + .3944648, .9061253, .0442898, -.0207889, .0032025, + -.0017757, .0003860, -.0002006, .0021707, .1731237, + .1816029, .2230787, -.8724022, -.4477478, 1.1346508, + .3269394, .0093536, -.0021750, .0007132, .0525862, + .0679004, -.0155780, -.1157790, -.2227439, .1736178, + .6154078, .4040166, .0008158, -.0749927, -.0639987, + .2658271, .2019952, .2180020, -1.3635768, 1.0571236, + .3667872, .0076058, -.0015560, .0002614, -.0001249, + -.0008905, -.0607787, -.0726016, -.1059017, .3667072, + .1675361, -.5211082, -.3039613, .8732748, .3499930, + -.0006954, .0296509, .0241160, -.1019239, -.0830467, + -.1230900, .6247937, -.3808640, -.5910739, .9236428, + .3786176, -.0009589, .0005687, .0000720, -.0076424, + -.0065899, .0273059, .0211034, .0377354, -.1725984, + .1024853, .1735755, -.2672035, -.2292665, .6108239, + .5067429}, std::vector{5, 5, 1}, std::vector{5, 5, 0}), - SlaterTypeAtomicShell(3, - std::vector{19.447696, 11.191024, - 7.273950, 4.772530, - 3.057018, 1.968402}, - std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{.0218561}, - {.2029585}, - {.3742865}, - {.3664927}, - {.1923501}, - {.0339587}}, - std::vector{7}, std::vector{0})})}, + SlaterTypeAtomicShell( + 3, + std::vector{19.447696, 11.191024, 7.273950, 4.772530, + 3.057018, 1.968402}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector{ + .0420691, .9525147, .0075650, .0018127, -.0012151, + .0010492, -.0008261, .0002810, -.0002049, .0000547, + -.0000322, .0000079, -.0000042, -.0107638, -.7530522, + -.2644268, -.0232697, .0156807, -.0040411, .0012300, + -.0003029, .0000604, -.0000245, .0058312, .4511434, + .5051879, .1405776, -.0234851, .0048487, -.0008887, + .0002546, -.0000519, .0218561, .2029585, .3742865, + .3664927, .1923501, .0339587, .0127455, -.3529691, + -.2433260, 1.0631018, .1928545, .0173924, -.0084947, + .0009599, -.0007538, .0001965, -.0001073, .0000255, + -.0000134, -.0037609, -.3712357, -.2695431, -.1395232, + 1.1051456, .2563903, -.0029274, .0017308, -.0002516, + .0000884, -.0022044, -.2162180, -.2541038, -.0324071, + .5331148, .5676620, .0610118, -.0017668, .0005846, + -.0047526, .1611296, .1246522, -.5333925, -.3878813, + .3944648, .9061253, .0442898, -.0207889, .0032025, + -.0017757, .0003860, -.0002006, .0021707, .1731237, + .1816029, .2230787, -.8724022, -.4477478, 1.1346508, + .3269394, .0093536, -.0021750, .0007132, .0525862, + .0679004, -.0155780, -.1157790, -.2227439, .1736178, + .6154078, .4040166, .0008158, -.0749927, -.0639987, + .2658271, .2019952, .2180020, -1.3635768, 1.0571236, + .3667872, .0076058, -.0015560, .0002614, -.0001249, + -.0008905, -.0607787, -.0726016, -.1059017, .3667072, + .1675361, -.5211082, -.3039613, .8732748, .3499930, + -.0006954, .0296509, .0241160, -.1019239, -.0830467, + -.1230900, .6247937, -.3808640, -.5910739, .9236428, + .3786176, -.0009589, .0005687, .0000720, -.0076424, + -.0065899, .0273059, .0211034, .0377354, -.1725984, + .1024853, .1735755, -.2672035, -.2292665, .6108239, + .5067429}, + std::vector{7}, std::vector{0})})}, {65, SlaterTypeAtom( 65, @@ -900,33 +1490,35 @@ static const std::map k00heavy{ 2.229203, .897151, .638579}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.0452054, .0136258, -.0050593, .0009068, -.0007520, - .0000358}, - {.9499453, -.3548982, .1622609, -.0753986, .0289568, - -.0070193}, - {.0067962, -.2438222, .1254358, -.0643232, .0234413, - -.0061792}, - {.0019517, 1.0702648, -.5386782, .2681317, -.0995665, - .0255178}, - {-.0013129, .1867396, -.3907340, .2034375, -.0812468, - .0192677}, - {.0011244, .0163019, .3943828, .2148288, -.1166801, - .0352488}, - {-.0008721, -.0077514, .9117981, -1.3650382, .6043303, - -.1598223}, - {.0002783, .0008069, .0428487, .9739416, -.3466537, - .0922544}, - {-.0001927, -.0006163, -.0184814, .4528382, -.5667808, - .1509373}, - {.0000474, .0001480, .0026016, .0076038, .8621931, - -.2266379}, - {-.0000278, -.0000800, -.0014516, -.0015951, .4046273, - -.2229462}, - {.0000071, .0000197, .0003282, .0002707, -.0015104, - .6582115}, - {-.0000040, -.0000111, -.0001840, -.0001415, .0008117, - .4448412}}, + std::vector{ + .0452054, .9499453, .0067962, .0019517, -.0013129, + .0011244, -.0008721, .0002783, -.0001927, .0000474, + -.0000278, .0000071, -.0000040, -.0106348, -.7549762, + -.2623843, -.0224033, .0148464, -.0037819, .0011143, + -.0002743, .0000575, -.0000232, .0050433, .4351764, + .4843027, .1588657, -.0012129, .0019648, -.0000206, + .0209293, .1976790, .3669672, .3710036, .2112048, + .0497230, .0136258, -.3548982, -.2438222, 1.0702648, + .1867396, .0163019, -.0077514, .0008069, -.0006163, + .0001480, -.0000800, .0000197, -.0000111, -.0036890, + -.3733774, -.2685920, -.1312788, 1.1033909, .2498091, + -.0021355, .0015753, -.0002137, .0000794, -.0017594, + -.2086718, -.2387275, -.1056786, .4812813, .6223791, + .1096804, -.0050593, .1622609, .1254358, -.5386782, + -.3907340, .3943828, .9117981, .0428487, -.0184814, + .0026016, -.0014516, .0003282, -.0001840, .0021731, + .1737835, .1845775, .2302509, -.9025598, -.4113325, + 1.1412611, .3045854, .0088570, -.0020157, .0009068, + -.0753986, -.0643232, .2681317, .2034375, .2148288, + -1.3650382, .9739416, .4528382, .0076038, -.0015951, + .0002707, -.0001415, -.0008451, -.0585001, -.0693617, + -.0989059, .3513294, .1567666, -.5125455, -.2594673, + .7981467, .4043243, -.0007520, .0289568, .0234413, + -.0995665, -.0812468, -.1166801, .6043303, -.3466537, + -.5667808, .8621931, .4046273, -.0015104, .0008117, + .0000358, -.0070193, -.0061792, .0255178, .0192677, + .0352488, -.1598223, .0922544, .1509373, -.2266379, + -.2229462, .6582115, .4448412}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -935,43 +1527,106 @@ static const std::map k00heavy{ 16.799271, 12.072159, 7.731577, 6.372903, 2.702424, 1.813396}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {-.0106348, -.0036890, .0021731, -.0008451}, - {-.7549762, -.3733774, .1737835, -.0585001}, - {-.2623843, -.2685920, .1845775, -.0693617}, - {-.0224033, -.1312788, .2302509, -.0989059}, - {.0148464, 1.1033909, -.9025598, .3513294}, - {-.0037819, .2498091, -.4113325, .1567666}, - {.0011143, -.0021355, 1.1412611, -.5125455}, - {-.0002743, .0015753, .3045854, -.2594673}, - {.0000575, -.0002137, .0088570, .7981467}, - {-.0000232, .0000794, -.0020157, .4043243}}, + std::vector{ + .0452054, .9499453, .0067962, .0019517, -.0013129, + .0011244, -.0008721, .0002783, -.0001927, .0000474, + -.0000278, .0000071, -.0000040, -.0106348, -.7549762, + -.2623843, -.0224033, .0148464, -.0037819, .0011143, + -.0002743, .0000575, -.0000232, .0050433, .4351764, + .4843027, .1588657, -.0012129, .0019648, -.0000206, + .0209293, .1976790, .3669672, .3710036, .2112048, + .0497230, .0136258, -.3548982, -.2438222, 1.0702648, + .1867396, .0163019, -.0077514, .0008069, -.0006163, + .0001480, -.0000800, .0000197, -.0000111, -.0036890, + -.3733774, -.2685920, -.1312788, 1.1033909, .2498091, + -.0021355, .0015753, -.0002137, .0000794, -.0017594, + -.2086718, -.2387275, -.1056786, .4812813, .6223791, + .1096804, -.0050593, .1622609, .1254358, -.5386782, + -.3907340, .3943828, .9117981, .0428487, -.0184814, + .0026016, -.0014516, .0003282, -.0001840, .0021731, + .1737835, .1845775, .2302509, -.9025598, -.4113325, + 1.1412611, .3045854, .0088570, -.0020157, .0009068, + -.0753986, -.0643232, .2681317, .2034375, .2148288, + -1.3650382, .9739416, .4528382, .0076038, -.0015951, + .0002707, -.0001415, -.0008451, -.0585001, -.0693617, + -.0989059, .3513294, .1567666, -.5125455, -.2594673, + .7981467, .4043243, -.0007520, .0289568, .0234413, + -.0995665, -.0812468, -.1166801, .6043303, -.3466537, + -.5667808, .8621931, .4046273, -.0015104, .0008117, + .0000358, -.0070193, -.0061792, .0255178, .0192677, + .0352488, -.1598223, .0922544, .1509373, -.2266379, + -.2229462, .6582115, .4448412}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{40.387469, 22.687984, 18.290794, 13.044187, 10.138627, 6.712861, 4.356704}, std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector>{{.0050433, -.0017594}, - {.4351764, -.2086718}, - {.4843027, -.2387275}, - {.1588657, -.1056786}, - {-.0012129, .4812813}, - {.0019648, .6223791}, - {-.0000206, .1096804}}, + std::vector{ + .0452054, .9499453, .0067962, .0019517, -.0013129, + .0011244, -.0008721, .0002783, -.0001927, .0000474, + -.0000278, .0000071, -.0000040, -.0106348, -.7549762, + -.2623843, -.0224033, .0148464, -.0037819, .0011143, + -.0002743, .0000575, -.0000232, .0050433, .4351764, + .4843027, .1588657, -.0012129, .0019648, -.0000206, + .0209293, .1976790, .3669672, .3710036, .2112048, + .0497230, .0136258, -.3548982, -.2438222, 1.0702648, + .1867396, .0163019, -.0077514, .0008069, -.0006163, + .0001480, -.0000800, .0000197, -.0000111, -.0036890, + -.3733774, -.2685920, -.1312788, 1.1033909, .2498091, + -.0021355, .0015753, -.0002137, .0000794, -.0017594, + -.2086718, -.2387275, -.1056786, .4812813, .6223791, + .1096804, -.0050593, .1622609, .1254358, -.5386782, + -.3907340, .3943828, .9117981, .0428487, -.0184814, + .0026016, -.0014516, .0003282, -.0001840, .0021731, + .1737835, .1845775, .2302509, -.9025598, -.4113325, + 1.1412611, .3045854, .0088570, -.0020157, .0009068, + -.0753986, -.0643232, .2681317, .2034375, .2148288, + -1.3650382, .9739416, .4528382, .0076038, -.0015951, + .0002707, -.0001415, -.0008451, -.0585001, -.0693617, + -.0989059, .3513294, .1567666, -.5125455, -.2594673, + .7981467, .4043243, -.0007520, .0289568, .0234413, + -.0995665, -.0812468, -.1166801, .6043303, -.3466537, + -.5667808, .8621931, .4046273, -.0015104, .0008117, + .0000358, -.0070193, -.0061792, .0255178, .0192677, + .0352488, -.1598223, .0922544, .1509373, -.2266379, + -.2229462, .6582115, .4448412}, std::vector{5, 5}, std::vector{5, 5}), - SlaterTypeAtomicShell(3, - std::vector{19.867646, 11.479325, - 7.441491, 4.767002, - 2.941008, 1.819700}, - std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{.0209293}, - {.1976790}, - {.3669672}, - {.3710036}, - {.2112048}, - {.0497230}}, - std::vector{7}, std::vector{2})})}, + SlaterTypeAtomicShell( + 3, + std::vector{19.867646, 11.479325, 7.441491, 4.767002, + 2.941008, 1.819700}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector{ + .0452054, .9499453, .0067962, .0019517, -.0013129, + .0011244, -.0008721, .0002783, -.0001927, .0000474, + -.0000278, .0000071, -.0000040, -.0106348, -.7549762, + -.2623843, -.0224033, .0148464, -.0037819, .0011143, + -.0002743, .0000575, -.0000232, .0050433, .4351764, + .4843027, .1588657, -.0012129, .0019648, -.0000206, + .0209293, .1976790, .3669672, .3710036, .2112048, + .0497230, .0136258, -.3548982, -.2438222, 1.0702648, + .1867396, .0163019, -.0077514, .0008069, -.0006163, + .0001480, -.0000800, .0000197, -.0000111, -.0036890, + -.3733774, -.2685920, -.1312788, 1.1033909, .2498091, + -.0021355, .0015753, -.0002137, .0000794, -.0017594, + -.2086718, -.2387275, -.1056786, .4812813, .6223791, + .1096804, -.0050593, .1622609, .1254358, -.5386782, + -.3907340, .3943828, .9117981, .0428487, -.0184814, + .0026016, -.0014516, .0003282, -.0001840, .0021731, + .1737835, .1845775, .2302509, -.9025598, -.4113325, + 1.1412611, .3045854, .0088570, -.0020157, .0009068, + -.0753986, -.0643232, .2681317, .2034375, .2148288, + -1.3650382, .9739416, .4528382, .0076038, -.0015951, + .0002707, -.0001415, -.0008451, -.0585001, -.0693617, + -.0989059, .3513294, .1567666, -.5125455, -.2594673, + .7981467, .4043243, -.0007520, .0289568, .0234413, + -.0995665, -.0812468, -.1166801, .6043303, -.3466537, + -.5667808, .8621931, .4046273, -.0015104, .0008117, + .0000358, -.0070193, -.0061792, .0255178, .0192677, + .0352488, -.1598223, .0922544, .1509373, -.2266379, + -.2229462, .6582115, .4448412}, + std::vector{7}, std::vector{2})})}, {66, SlaterTypeAtom( 66, @@ -991,78 +1646,142 @@ static const std::map k00heavy{ 0.909579, 0.645319}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0456124, 0.0138031, -0.0051222, 0.0009207, -0.0007742, - 0.0000434}, - {0.9496808, -0.3554674, 0.1628540, -0.0757814, 0.0290014, - -0.0069760}, - {0.0065964, -0.2440576, 0.1258387, -0.0646217, 0.0234188, - -0.0061130}, - {0.0019682, 1.0763439, -0.5428898, 0.2706353, -0.1000013, - 0.0253974}, - {-0.0013408, 0.1804221, -0.3929768, 0.2048257, -0.0815748, - 0.0192024}, - {0.0011406, 0.0159297, 0.3862794, 0.2174741, -0.1164825, - 0.0346744}, - {-0.0008745, -0.0074477, 0.9245936, -1.3728822, 0.6039473, - -0.1580676}, - {0.0002767, 0.0007724, 0.0431967, 0.9482582, -0.3328408, - 0.0875092}, - {-0.0001893, -0.0005872, -0.0183353, 0.4800065, -0.5720507, - 0.1512232}, - {0.0000450, 0.0001371, 0.0024917, 0.0078998, 0.8671143, - -0.2273023}, - {-0.0000266, -0.0000745, -0.0014010, -0.0017609, 0.3940960, - -0.2162505}, - {0.0000069, 0.0000188, 0.0003255, 0.0003075, -0.0017677, - 0.6464777}, - {-0.0000039, -0.0000106, -0.0001816, -0.0001606, 0.0009200, - 0.4559743}}, + std::vector{ + 0.0456124, 0.9496808, 0.0065964, 0.0019682, -0.0013408, + 0.0011406, -0.0008745, 0.0002767, -0.0001893, 0.0000450, + -0.0000266, 0.0000069, -0.0000039, -0.0104042, -0.7565815, + -0.2607540, -0.0214832, 0.0138536, -0.0035127, 0.0010424, + -0.0002533, 0.0000528, -0.0000212, 0.0047386, 0.4338284, + 0.4838213, 0.1597852, -0.0004311, 0.0019629, 0.0000036, + 0.0212461, 0.2033083, 0.3708166, 0.3668227, 0.2073854, + 0.0494468, 0.0138031, -0.3554674, -0.2440576, 1.0763439, + 0.1804221, 0.0159297, -0.0074477, 0.0007724, -0.0005872, + 0.0001371, -0.0000745, 0.0000188, -0.0000106, -0.0036024, + -0.3751913, -0.2694833, -0.1283118, 1.1055833, 0.2464471, + -0.0022252, 0.0015820, -0.0002079, 0.0000770, -0.0016462, + -0.2087639, -0.2407385, -0.1008913, 0.4844709, 0.6180159, + 0.1070867, -0.0051222, 0.1628540, 0.1258387, -0.5428898, + -0.3929768, 0.3862794, 0.9245936, 0.0431967, -0.0183353, + 0.0024917, -0.0014010, 0.0003255, -0.0001816, 0.0021261, + 0.1750186, 0.1867129, 0.2316143, -0.9162493, -0.4015155, + 1.1447599, 0.3002177, 0.0086526, -0.0019415, 0.0009207, + -0.0757814, -0.0646217, 0.2706353, 0.2048257, 0.2174741, + -1.3728822, 0.9482582, 0.4800065, 0.0078998, -0.0017609, + 0.0003075, -0.0001606, -0.0008202, -0.0585701, -0.0694616, + -0.0976878, 0.3520368, 0.1541107, -0.5132046, -0.2526782, + 0.7902752, 0.4098413, -0.0007742, 0.0290014, 0.0234188, + -0.1000013, -0.0815748, -0.1164825, 0.6039473, -0.3328408, + -0.5720507, 0.8671143, 0.3940960, -0.0017677, 0.0009200, + 0.0000434, -0.0069760, -0.0061130, 0.0253974, 0.0192024, + 0.0346744, -0.1580676, 0.0875092, 0.1512232, -0.2273023, + -0.2162505, 0.6464777, 0.4559743}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{59.112075, 34.352966, 30.233389, 23.326779, - 17.106021, - 12.284446, 7.875620, 6.482252, 2.749806, - 1.839803}, + 17.106021, 12.284446, 7.875620, 6.482252, + 2.749806, 1.839803}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {-0.0104042, -0.0036024, 0.0021261, -0.0008202}, - {-0.7565815, -0.3751913, 0.1750186, -0.0585701}, - {-0.2607540, -0.2694833, 0.1867129, -0.0694616}, - {-0.0214832, -0.1283118, 0.2316143, -0.0976878}, - {0.0138536, 1.1055833, -0.9162493, 0.3520368}, - {-0.0035127, 0.2464471, -0.4015155, 0.1541107}, - {0.0010424, -0.0022252, 1.1447599, -0.5132046}, - {-0.0002533, 0.0015820, 0.3002177, -0.2526782}, - {0.0000528, -0.0002079, 0.0086526, 0.7902752}, - {-0.0000212, 0.0000770, -0.0019415, 0.4098413}}, + std::vector{ + 0.0456124, 0.9496808, 0.0065964, 0.0019682, -0.0013408, + 0.0011406, -0.0008745, 0.0002767, -0.0001893, 0.0000450, + -0.0000266, 0.0000069, -0.0000039, -0.0104042, -0.7565815, + -0.2607540, -0.0214832, 0.0138536, -0.0035127, 0.0010424, + -0.0002533, 0.0000528, -0.0000212, 0.0047386, 0.4338284, + 0.4838213, 0.1597852, -0.0004311, 0.0019629, 0.0000036, + 0.0212461, 0.2033083, 0.3708166, 0.3668227, 0.2073854, + 0.0494468, 0.0138031, -0.3554674, -0.2440576, 1.0763439, + 0.1804221, 0.0159297, -0.0074477, 0.0007724, -0.0005872, + 0.0001371, -0.0000745, 0.0000188, -0.0000106, -0.0036024, + -0.3751913, -0.2694833, -0.1283118, 1.1055833, 0.2464471, + -0.0022252, 0.0015820, -0.0002079, 0.0000770, -0.0016462, + -0.2087639, -0.2407385, -0.1008913, 0.4844709, 0.6180159, + 0.1070867, -0.0051222, 0.1628540, 0.1258387, -0.5428898, + -0.3929768, 0.3862794, 0.9245936, 0.0431967, -0.0183353, + 0.0024917, -0.0014010, 0.0003255, -0.0001816, 0.0021261, + 0.1750186, 0.1867129, 0.2316143, -0.9162493, -0.4015155, + 1.1447599, 0.3002177, 0.0086526, -0.0019415, 0.0009207, + -0.0757814, -0.0646217, 0.2706353, 0.2048257, 0.2174741, + -1.3728822, 0.9482582, 0.4800065, 0.0078998, -0.0017609, + 0.0003075, -0.0001606, -0.0008202, -0.0585701, -0.0694616, + -0.0976878, 0.3520368, 0.1541107, -0.5132046, -0.2526782, + 0.7902752, 0.4098413, -0.0007742, 0.0290014, 0.0234188, + -0.1000013, -0.0815748, -0.1164825, 0.6039473, -0.3328408, + -0.5720507, 0.8671143, 0.3940960, -0.0017677, 0.0009200, + 0.0000434, -0.0069760, -0.0061130, 0.0253974, 0.0192024, + 0.0346744, -0.1580676, 0.0875092, 0.1512232, -0.2273023, + -0.2162505, 0.6464777, 0.4559743}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{41.304364, 23.145620, 18.693305, 13.360685, 10.318990, 6.838979, 4.431722}, std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector>{{0.0047386, -0.0016462}, - {0.4338284, -0.2087639}, - {0.4838213, -0.2407385}, - {0.1597852, -0.1008913}, - {-0.0004311, 0.4844709}, - {0.0019629, 0.6180159}, - {0.0000036, 0.1070867}}, + std::vector{ + 0.0456124, 0.9496808, 0.0065964, 0.0019682, -0.0013408, + 0.0011406, -0.0008745, 0.0002767, -0.0001893, 0.0000450, + -0.0000266, 0.0000069, -0.0000039, -0.0104042, -0.7565815, + -0.2607540, -0.0214832, 0.0138536, -0.0035127, 0.0010424, + -0.0002533, 0.0000528, -0.0000212, 0.0047386, 0.4338284, + 0.4838213, 0.1597852, -0.0004311, 0.0019629, 0.0000036, + 0.0212461, 0.2033083, 0.3708166, 0.3668227, 0.2073854, + 0.0494468, 0.0138031, -0.3554674, -0.2440576, 1.0763439, + 0.1804221, 0.0159297, -0.0074477, 0.0007724, -0.0005872, + 0.0001371, -0.0000745, 0.0000188, -0.0000106, -0.0036024, + -0.3751913, -0.2694833, -0.1283118, 1.1055833, 0.2464471, + -0.0022252, 0.0015820, -0.0002079, 0.0000770, -0.0016462, + -0.2087639, -0.2407385, -0.1008913, 0.4844709, 0.6180159, + 0.1070867, -0.0051222, 0.1628540, 0.1258387, -0.5428898, + -0.3929768, 0.3862794, 0.9245936, 0.0431967, -0.0183353, + 0.0024917, -0.0014010, 0.0003255, -0.0001816, 0.0021261, + 0.1750186, 0.1867129, 0.2316143, -0.9162493, -0.4015155, + 1.1447599, 0.3002177, 0.0086526, -0.0019415, 0.0009207, + -0.0757814, -0.0646217, 0.2706353, 0.2048257, 0.2174741, + -1.3728822, 0.9482582, 0.4800065, 0.0078998, -0.0017609, + 0.0003075, -0.0001606, -0.0008202, -0.0585701, -0.0694616, + -0.0976878, 0.3520368, 0.1541107, -0.5132046, -0.2526782, + 0.7902752, 0.4098413, -0.0007742, 0.0290014, 0.0234188, + -0.1000013, -0.0815748, -0.1164825, 0.6039473, -0.3328408, + -0.5720507, 0.8671143, 0.3940960, -0.0017677, 0.0009200, + 0.0000434, -0.0069760, -0.0061130, 0.0253974, 0.0192024, + 0.0346744, -0.1580676, 0.0875092, 0.1512232, -0.2273023, + -0.2162505, 0.6464777, 0.4559743}, std::vector{5, 5}, std::vector{5, 5}), SlaterTypeAtomicShell( 3, std::vector{20.228223, 11.715340, 7.580714, 4.847854, 2.987440, 1.843671}, std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{0.0212461}, - {0.2033083}, - {0.3708166}, - {0.3668227}, - {0.2073854}, - {0.0494468}}, + std::vector{ + 0.0456124, 0.9496808, 0.0065964, 0.0019682, -0.0013408, + 0.0011406, -0.0008745, 0.0002767, -0.0001893, 0.0000450, + -0.0000266, 0.0000069, -0.0000039, -0.0104042, -0.7565815, + -0.2607540, -0.0214832, 0.0138536, -0.0035127, 0.0010424, + -0.0002533, 0.0000528, -0.0000212, 0.0047386, 0.4338284, + 0.4838213, 0.1597852, -0.0004311, 0.0019629, 0.0000036, + 0.0212461, 0.2033083, 0.3708166, 0.3668227, 0.2073854, + 0.0494468, 0.0138031, -0.3554674, -0.2440576, 1.0763439, + 0.1804221, 0.0159297, -0.0074477, 0.0007724, -0.0005872, + 0.0001371, -0.0000745, 0.0000188, -0.0000106, -0.0036024, + -0.3751913, -0.2694833, -0.1283118, 1.1055833, 0.2464471, + -0.0022252, 0.0015820, -0.0002079, 0.0000770, -0.0016462, + -0.2087639, -0.2407385, -0.1008913, 0.4844709, 0.6180159, + 0.1070867, -0.0051222, 0.1628540, 0.1258387, -0.5428898, + -0.3929768, 0.3862794, 0.9245936, 0.0431967, -0.0183353, + 0.0024917, -0.0014010, 0.0003255, -0.0001816, 0.0021261, + 0.1750186, 0.1867129, 0.2316143, -0.9162493, -0.4015155, + 1.1447599, 0.3002177, 0.0086526, -0.0019415, 0.0009207, + -0.0757814, -0.0646217, 0.2706353, 0.2048257, 0.2174741, + -1.3728822, 0.9482582, 0.4800065, 0.0078998, -0.0017609, + 0.0003075, -0.0001606, -0.0008202, -0.0585701, -0.0694616, + -0.0976878, 0.3520368, 0.1541107, -0.5132046, -0.2526782, + 0.7902752, 0.4098413, -0.0007742, 0.0290014, 0.0234188, + -0.1000013, -0.0815748, -0.1164825, 0.6039473, -0.3328408, + -0.5720507, 0.8671143, 0.3940960, -0.0017677, 0.0009200, + 0.0000434, -0.0069760, -0.0061130, 0.0253974, 0.0192024, + 0.0346744, -0.1580676, 0.0875092, 0.1512232, -0.2273023, + -0.2162505, 0.6464777, 0.4559743}, std::vector{7}, std::vector{3})})}, {67, SlaterTypeAtom( @@ -1082,33 +1801,35 @@ static const std::map k00heavy{ 2.308228, .914799, .647160}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.0483583, .0146698, -.0053234, .0009448, -.0007785, - .0000274}, - {.9473867, -.3572651, .1637502, -.0762302, .0290376, - -.0069061}, - {.0059912, -.2445157, .1269166, -.0653208, .0236160, - -.0061358}, - {.0020644, 1.0873835, -.5509785, .2751828, -.1013500, - .0255711}, - {-.0014304, .1700867, -.3967369, .2066239, -.0817966, - .0189805}, - {.0011756, .0140956, .3865806, .1935223, -.1057265, - .0317524}, - {-.0008685, -.0060929, .9349763, -1.3552079, .5939760, - -.1543042}, - {.0002780, .0005810, .0415528, .9751924, -.3528306, - .0925957}, - {-.0001905, -.0004634, -.0174159, .4539978, -.5509131, - .1434569}, - {.0000472, .0001153, .0024777, .0072734, .8306542, - -.2126818}, - {-.0000272, -.0000605, -.0013585, -.0014130, .4313372, - -.2242576}, - {.0000068, .0000146, .0002998, .0002387, -.0009608, - .6537366}, - {-.0000039, -.0000083, -.0001686, -.0001250, .0005702, - .4460854}}, + std::vector{ + .0483583, .9473867, .0059912, .0020644, -.0014304, + .0011756, -.0008685, .0002780, -.0001905, .0000472, + -.0000272, .0000068, -.0000039, -.0102617, -.7580560, + -.2591686, -.0208891, .0132584, -.0034159, .0010577, + -.0002506, .0000515, -.0000207, .0045106, .4332153, + .4836694, .1599460, -.0000752, .0019829, .0000215, + .0213636, .2073761, .3760613, .3657866, .2027725, + .0472901, .0146698, -.3572651, -.2445157, 1.0873835, + .1700867, .0140956, -.0060929, .0005810, -.0004634, + .0001153, -.0000605, .0000146, -.0000083, -.0035312, + -.3769851, -.2691004, -.1227144, 1.1111100, .2370956, + -.0035498, .0018335, -.0002393, .0000896, -.0015664, + -.2091486, -.2429797, -.0949831, .4890742, .6125045, + .1037768, -.0053234, .1637502, .1269166, -.5509785, + -.3967369, .3865806, .9349763, .0415528, -.0174159, + .0024777, -.0013585, .0002998, -.0001686, .0021014, + .1761713, .1878514, .2306072, -.9323641, -.3936912, + 1.1471586, .3051253, .0086517, -.0019296, .0009448, + -.0762302, -.0653208, .2751828, .2066239, .1935223, + -1.3552079, .9751924, .4539978, .0072734, -.0014130, + .0002387, -.0001250, -.0008060, -.0586073, -.0694273, + -.0965567, .3557015, .1506828, -.5109746, -.2509516, + .7824373, .4148456, -.0007785, .0290376, .0236160, + -.1013500, -.0817966, -.1057265, .5939760, -.3528306, + -.5509131, .8306542, .4313372, -.0009608, .0005702, + .0000274, -.0069061, -.0061358, .0255711, .0189805, + .0317524, -.1543042, .0925957, .1434569, -.2126818, + -.2242576, .6537366, .4460854}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1117,43 +1838,106 @@ static const std::map k00heavy{ 17.381020, 12.417609, 8.055475, 6.614935, 2.795860, 1.865851}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {-.0102617, -.0035312, .0021014, -.0008060}, - {-.7580560, -.3769851, .1761713, -.0586073}, - {-.2591686, -.2691004, .1878514, -.0694273}, - {-.0208891, -.1227144, .2306072, -.0965567}, - {.0132584, 1.1111100, -.9323641, .3557015}, - {-.0034159, .2370956, -.3936912, .1506828}, - {.0010577, -.0035498, 1.1471586, -.5109746}, - {-.0002506, .0018335, .3051253, -.2509516}, - {.0000515, -.0002393, .0086517, .7824373}, - {-.0000207, .0000896, -.0019296, .4148456}}, + std::vector{ + .0483583, .9473867, .0059912, .0020644, -.0014304, + .0011756, -.0008685, .0002780, -.0001905, .0000472, + -.0000272, .0000068, -.0000039, -.0102617, -.7580560, + -.2591686, -.0208891, .0132584, -.0034159, .0010577, + -.0002506, .0000515, -.0000207, .0045106, .4332153, + .4836694, .1599460, -.0000752, .0019829, .0000215, + .0213636, .2073761, .3760613, .3657866, .2027725, + .0472901, .0146698, -.3572651, -.2445157, 1.0873835, + .1700867, .0140956, -.0060929, .0005810, -.0004634, + .0001153, -.0000605, .0000146, -.0000083, -.0035312, + -.3769851, -.2691004, -.1227144, 1.1111100, .2370956, + -.0035498, .0018335, -.0002393, .0000896, -.0015664, + -.2091486, -.2429797, -.0949831, .4890742, .6125045, + .1037768, -.0053234, .1637502, .1269166, -.5509785, + -.3967369, .3865806, .9349763, .0415528, -.0174159, + .0024777, -.0013585, .0002998, -.0001686, .0021014, + .1761713, .1878514, .2306072, -.9323641, -.3936912, + 1.1471586, .3051253, .0086517, -.0019296, .0009448, + -.0762302, -.0653208, .2751828, .2066239, .1935223, + -1.3552079, .9751924, .4539978, .0072734, -.0014130, + .0002387, -.0001250, -.0008060, -.0586073, -.0694273, + -.0965567, .3557015, .1506828, -.5109746, -.2509516, + .7824373, .4148456, -.0007785, .0290376, .0236160, + -.1013500, -.0817966, -.1057265, .5939760, -.3528306, + -.5509131, .8306542, .4313372, -.0009608, .0005702, + .0000274, -.0069061, -.0061358, .0255711, .0189805, + .0317524, -.1543042, .0925957, .1434569, -.2126818, + -.2242576, .6537366, .4460854}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{42.149351, 23.588381, 19.082168, 13.653646, 10.485149, 6.956310, 4.500166}, std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector>{{.0045106, -.0015664}, - {.4332153, -.2091486}, - {.4836694, -.2429797}, - {.1599460, -.0949831}, - {-.0000752, .4890742}, - {.0019829, .6125045}, - {.0000215, .1037768}}, + std::vector{ + .0483583, .9473867, .0059912, .0020644, -.0014304, + .0011756, -.0008685, .0002780, -.0001905, .0000472, + -.0000272, .0000068, -.0000039, -.0102617, -.7580560, + -.2591686, -.0208891, .0132584, -.0034159, .0010577, + -.0002506, .0000515, -.0000207, .0045106, .4332153, + .4836694, .1599460, -.0000752, .0019829, .0000215, + .0213636, .2073761, .3760613, .3657866, .2027725, + .0472901, .0146698, -.3572651, -.2445157, 1.0873835, + .1700867, .0140956, -.0060929, .0005810, -.0004634, + .0001153, -.0000605, .0000146, -.0000083, -.0035312, + -.3769851, -.2691004, -.1227144, 1.1111100, .2370956, + -.0035498, .0018335, -.0002393, .0000896, -.0015664, + -.2091486, -.2429797, -.0949831, .4890742, .6125045, + .1037768, -.0053234, .1637502, .1269166, -.5509785, + -.3967369, .3865806, .9349763, .0415528, -.0174159, + .0024777, -.0013585, .0002998, -.0001686, .0021014, + .1761713, .1878514, .2306072, -.9323641, -.3936912, + 1.1471586, .3051253, .0086517, -.0019296, .0009448, + -.0762302, -.0653208, .2751828, .2066239, .1935223, + -1.3552079, .9751924, .4539978, .0072734, -.0014130, + .0002387, -.0001250, -.0008060, -.0586073, -.0694273, + -.0965567, .3557015, .1506828, -.5109746, -.2509516, + .7824373, .4148456, -.0007785, .0290376, .0236160, + -.1013500, -.0817966, -.1057265, .5939760, -.3528306, + -.5509131, .8306542, .4313372, -.0009608, .0005702, + .0000274, -.0069061, -.0061358, .0255711, .0189805, + .0317524, -.1543042, .0925957, .1434569, -.2126818, + -.2242576, .6537366, .4460854}, std::vector{5, 5}, std::vector{5, 5}), - SlaterTypeAtomicShell(3, - std::vector{20.613942, 11.971861, - 7.727813, 4.914573, - 3.010806, 1.850632}, - std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{.0213636}, - {.2073761}, - {.3760613}, - {.3657866}, - {.2027725}, - {.0472901}}, - std::vector{7}, std::vector{4})})}, + SlaterTypeAtomicShell( + 3, + std::vector{20.613942, 11.971861, 7.727813, 4.914573, + 3.010806, 1.850632}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector{ + .0483583, .9473867, .0059912, .0020644, -.0014304, + .0011756, -.0008685, .0002780, -.0001905, .0000472, + -.0000272, .0000068, -.0000039, -.0102617, -.7580560, + -.2591686, -.0208891, .0132584, -.0034159, .0010577, + -.0002506, .0000515, -.0000207, .0045106, .4332153, + .4836694, .1599460, -.0000752, .0019829, .0000215, + .0213636, .2073761, .3760613, .3657866, .2027725, + .0472901, .0146698, -.3572651, -.2445157, 1.0873835, + .1700867, .0140956, -.0060929, .0005810, -.0004634, + .0001153, -.0000605, .0000146, -.0000083, -.0035312, + -.3769851, -.2691004, -.1227144, 1.1111100, .2370956, + -.0035498, .0018335, -.0002393, .0000896, -.0015664, + -.2091486, -.2429797, -.0949831, .4890742, .6125045, + .1037768, -.0053234, .1637502, .1269166, -.5509785, + -.3967369, .3865806, .9349763, .0415528, -.0174159, + .0024777, -.0013585, .0002998, -.0001686, .0021014, + .1761713, .1878514, .2306072, -.9323641, -.3936912, + 1.1471586, .3051253, .0086517, -.0019296, .0009448, + -.0762302, -.0653208, .2751828, .2066239, .1935223, + -1.3552079, .9751924, .4539978, .0072734, -.0014130, + .0002387, -.0001250, -.0008060, -.0586073, -.0694273, + -.0965567, .3557015, .1506828, -.5109746, -.2509516, + .7824373, .4148456, -.0007785, .0290376, .0236160, + -.1013500, -.0817966, -.1057265, .5939760, -.3528306, + -.5509131, .8306542, .4313372, -.0009608, .0005702, + .0000274, -.0069061, -.0061358, .0255711, .0189805, + .0317524, -.1543042, .0925957, .1434569, -.2126818, + -.2242576, .6537366, .4460854}, + std::vector{7}, std::vector{4})})}, {68, SlaterTypeAtom( 68, @@ -1172,33 +1956,35 @@ static const std::map k00heavy{ 2.316595, .928801, .654626}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.0485327, .0148697, -.0053451, .0009742, -.0008132, - .0000424}, - {.9473026, -.3578143, .1642338, -.0765923, .0290884, - -.0068744}, - {.0058697, -.2448440, .1274811, -.0656094, .0235773, - -.0060613}, - {.0020520, 1.0938547, -.5556567, .2777018, -.1017614, - .0254395}, - {-.0014402, .1634661, -.3991710, .2085325, -.0824307, - .0190296}, - {.0011818, .0137503, .3885230, .1902680, -.1029788, - .0305394}, - {-.0008654, -.0058781, .9384419, -1.3586755, .5916649, - -.1521397}, - {.0002750, .0005687, .0416494, .9392049, -.3328291, - .0861686}, - {-.0001851, -.0004488, -.0170165, .4924208, -.5615885, - .1455416}, - {.0000437, .0001073, .0022935, .0076897, .8476603, - -.2177604}, - {-.0000256, -.0000571, -.0012783, -.0016570, .4077025, - -.2139872}, - {.0000066, .0000144, .0002947, .0002905, -.0015197, - .6387876}, - {-.0000037, -.0000081, -.0001643, -.0001516, .0008116, - .4611723}}, + std::vector{ + .0485327, .9473026, .0058697, .0020520, -.0014402, + .0011818, -.0008654, .0002750, -.0001851, .0000437, + -.0000256, .0000066, -.0000037, -.0100085, -.7592956, + -.2579810, -.0201252, .0124806, -.0032226, .0010046, + -.0002378, .0000490, -.0000195, .0043587, .4330911, + .4827766, .1599957, .0005929, .0019566, .0000476, + .0209572, .2040170, .3705399, .3674417, .2081652, + .0511807, .0148697, -.3578143, -.2448440, 1.0938547, + .1634661, .0137503, -.0058781, .0005687, -.0004488, + .0001073, -.0000571, .0000144, -.0000081, -.0034223, + -.3785849, -.2686831, -.1158590, 1.1102095, .2316312, + -.0035060, .0017996, -.0002289, .0000850, -.0015138, + -.2097478, -.2446104, -.0905378, .4925467, .6084119, + .1013647, -.0053451, .1642338, .1274811, -.5556567, + -.3991710, .3885230, .9384419, .0416494, -.0170165, + .0022935, -.0012783, .0002947, -.0001643, .0020480, + .1772395, .1892615, .2303926, -.9471917, -.3773797, + 1.1517595, .2965331, .0083375, -.0018204, .0009742, + -.0765923, -.0656094, .2777018, .2085325, .1902680, + -1.3586755, .9392049, .4924208, .0076897, -.0016570, + .0002905, -.0001516, -.0007816, -.0586251, -.0692608, + -.0947614, .3567340, .1459313, -.5129247, -.2426016, + .7757857, .4197790, -.0008132, .0290884, .0235773, + -.1017614, -.0824307, -.1029788, .5916649, -.3328291, + -.5615885, .8476603, .4077025, -.0015197, .0008116, + .0000424, -.0068744, -.0060613, .0254395, .0190296, + .0305394, -.1521397, .0861686, .1455416, -.2177604, + -.2139872, .6387876, .4611723}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1207,43 +1993,106 @@ static const std::map k00heavy{ 17.664179, 12.614001, 8.181173, 6.710377, 2.843177, 1.891215}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {-.0100085, -.0034223, .0020480, -.0007816}, - {-.7592956, -.3785849, .1772395, -.0586251}, - {-.2579810, -.2686831, .1892615, -.0692608}, - {-.0201252, -.1158590, .2303926, -.0947614}, - {.0124806, 1.1102095, -.9471917, .3567340}, - {-.0032226, .2316312, -.3773797, .1459313}, - {.0010046, -.0035060, 1.1517595, -.5129247}, - {-.0002378, .0017996, .2965331, -.2426016}, - {.0000490, -.0002289, .0083375, .7757857}, - {-.0000195, .0000850, -.0018204, .4197790}}, + std::vector{ + .0485327, .9473026, .0058697, .0020520, -.0014402, + .0011818, -.0008654, .0002750, -.0001851, .0000437, + -.0000256, .0000066, -.0000037, -.0100085, -.7592956, + -.2579810, -.0201252, .0124806, -.0032226, .0010046, + -.0002378, .0000490, -.0000195, .0043587, .4330911, + .4827766, .1599957, .0005929, .0019566, .0000476, + .0209572, .2040170, .3705399, .3674417, .2081652, + .0511807, .0148697, -.3578143, -.2448440, 1.0938547, + .1634661, .0137503, -.0058781, .0005687, -.0004488, + .0001073, -.0000571, .0000144, -.0000081, -.0034223, + -.3785849, -.2686831, -.1158590, 1.1102095, .2316312, + -.0035060, .0017996, -.0002289, .0000850, -.0015138, + -.2097478, -.2446104, -.0905378, .4925467, .6084119, + .1013647, -.0053451, .1642338, .1274811, -.5556567, + -.3991710, .3885230, .9384419, .0416494, -.0170165, + .0022935, -.0012783, .0002947, -.0001643, .0020480, + .1772395, .1892615, .2303926, -.9471917, -.3773797, + 1.1517595, .2965331, .0083375, -.0018204, .0009742, + -.0765923, -.0656094, .2777018, .2085325, .1902680, + -1.3586755, .9392049, .4924208, .0076897, -.0016570, + .0002905, -.0001516, -.0007816, -.0586251, -.0692608, + -.0947614, .3567340, .1459313, -.5129247, -.2426016, + .7757857, .4197790, -.0008132, .0290884, .0235773, + -.1017614, -.0824307, -.1029788, .5916649, -.3328291, + -.5615885, .8476603, .4077025, -.0015197, .0008116, + .0000424, -.0068744, -.0060613, .0254395, .0190296, + .0305394, -.1521397, .0861686, .1455416, -.2177604, + -.2139872, .6387876, .4611723}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{42.909407, 24.019173, 19.467034, 13.956931, 10.665832, 7.079897, 4.572507}, std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector>{{.0043587, -.0015138}, - {.4330911, -.2097478}, - {.4827766, -.2446104}, - {.1599957, -.0905378}, - {.0005929, .4925467}, - {.0019566, .6084119}, - {.0000476, .1013647}}, + std::vector{ + .0485327, .9473026, .0058697, .0020520, -.0014402, + .0011818, -.0008654, .0002750, -.0001851, .0000437, + -.0000256, .0000066, -.0000037, -.0100085, -.7592956, + -.2579810, -.0201252, .0124806, -.0032226, .0010046, + -.0002378, .0000490, -.0000195, .0043587, .4330911, + .4827766, .1599957, .0005929, .0019566, .0000476, + .0209572, .2040170, .3705399, .3674417, .2081652, + .0511807, .0148697, -.3578143, -.2448440, 1.0938547, + .1634661, .0137503, -.0058781, .0005687, -.0004488, + .0001073, -.0000571, .0000144, -.0000081, -.0034223, + -.3785849, -.2686831, -.1158590, 1.1102095, .2316312, + -.0035060, .0017996, -.0002289, .0000850, -.0015138, + -.2097478, -.2446104, -.0905378, .4925467, .6084119, + .1013647, -.0053451, .1642338, .1274811, -.5556567, + -.3991710, .3885230, .9384419, .0416494, -.0170165, + .0022935, -.0012783, .0002947, -.0001643, .0020480, + .1772395, .1892615, .2303926, -.9471917, -.3773797, + 1.1517595, .2965331, .0083375, -.0018204, .0009742, + -.0765923, -.0656094, .2777018, .2085325, .1902680, + -1.3586755, .9392049, .4924208, .0076897, -.0016570, + .0002905, -.0001516, -.0007816, -.0586251, -.0692608, + -.0947614, .3567340, .1459313, -.5129247, -.2426016, + .7757857, .4197790, -.0008132, .0290884, .0235773, + -.1017614, -.0824307, -.1029788, .5916649, -.3328291, + -.5615885, .8476603, .4077025, -.0015197, .0008116, + .0000424, -.0068744, -.0060613, .0254395, .0190296, + .0305394, -.1521397, .0861686, .1455416, -.2177604, + -.2139872, .6387876, .4611723}, std::vector{5, 5}, std::vector{5, 5}), - SlaterTypeAtomicShell(3, - std::vector{21.070163, 12.313465, - 7.999007, 5.097240, - 3.114795, 1.896657}, - std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{.0209572}, - {.2040170}, - {.3705399}, - {.3674417}, - {.2081652}, - {.0511807}}, - std::vector{7}, std::vector{5})})}, + SlaterTypeAtomicShell( + 3, + std::vector{21.070163, 12.313465, 7.999007, 5.097240, + 3.114795, 1.896657}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector{ + .0485327, .9473026, .0058697, .0020520, -.0014402, + .0011818, -.0008654, .0002750, -.0001851, .0000437, + -.0000256, .0000066, -.0000037, -.0100085, -.7592956, + -.2579810, -.0201252, .0124806, -.0032226, .0010046, + -.0002378, .0000490, -.0000195, .0043587, .4330911, + .4827766, .1599957, .0005929, .0019566, .0000476, + .0209572, .2040170, .3705399, .3674417, .2081652, + .0511807, .0148697, -.3578143, -.2448440, 1.0938547, + .1634661, .0137503, -.0058781, .0005687, -.0004488, + .0001073, -.0000571, .0000144, -.0000081, -.0034223, + -.3785849, -.2686831, -.1158590, 1.1102095, .2316312, + -.0035060, .0017996, -.0002289, .0000850, -.0015138, + -.2097478, -.2446104, -.0905378, .4925467, .6084119, + .1013647, -.0053451, .1642338, .1274811, -.5556567, + -.3991710, .3885230, .9384419, .0416494, -.0170165, + .0022935, -.0012783, .0002947, -.0001643, .0020480, + .1772395, .1892615, .2303926, -.9471917, -.3773797, + 1.1517595, .2965331, .0083375, -.0018204, .0009742, + -.0765923, -.0656094, .2777018, .2085325, .1902680, + -1.3586755, .9392049, .4924208, .0076897, -.0016570, + .0002905, -.0001516, -.0007816, -.0586251, -.0692608, + -.0947614, .3567340, .1459313, -.5129247, -.2426016, + .7757857, .4197790, -.0008132, .0290884, .0235773, + -.1017614, -.0824307, -.1029788, .5916649, -.3328291, + -.5615885, .8476603, .4077025, -.0015197, .0008116, + .0000424, -.0068744, -.0060613, .0254395, .0190296, + .0305394, -.1521397, .0861686, .1455416, -.2177604, + -.2139872, .6387876, .4611723}, + std::vector{7}, std::vector{5})})}, {69, SlaterTypeAtom( 69, @@ -1263,78 +2112,142 @@ static const std::map k00heavy{ 0.935103, 0.657290}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0525804, 0.0160166, -0.0057355, 0.0010537, -0.0008459, - 0.0000341}, - {0.9438281, -0.3600923, 0.1654252, -0.0771179, 0.0291599, - -0.0068199}, - {0.0050971, -0.2454348, 0.1283859, -0.0662482, 0.0237378, - -0.0060733}, - {0.0021914, 1.1014411, -0.5613504, 0.2810609, -0.1026282, - 0.0254939}, - {-0.0015530, 0.1573033, -0.4044470, 0.2107338, -0.0827698, - 0.0188759}, - {0.0012376, 0.0122290, 0.3848124, 0.1755639, -0.0962917, - 0.0286524}, - {-0.0008732, -0.0048104, 0.9515652, -1.3483489, 0.5847885, - -0.1492318}, - {0.0002784, 0.0004004, 0.0406966, 0.9606634, -0.3483497, - 0.0898065}, - {-0.0001877, -0.0003404, -0.0165209, 0.4708714, -0.5433794, - 0.1391390}, - {0.0000456, 0.0000863, 0.0023078, 0.0072091, 0.8214232, - -0.2074243}, - {-0.0000262, -0.0000443, -0.0012604, -0.0013995, 0.4339192, - -0.2185653}, - {0.0000066, 0.0000108, 0.0002816, 0.0002416, -0.0010068, - 0.6423859}, - {-0.0000037, -0.0000061, -0.0001578, -0.0001263, 0.0005962, - 0.4555841}}, + std::vector{ + 0.0525804, 0.9438281, 0.0050971, 0.0021914, -0.0015530, + 0.0012376, -0.0008732, 0.0002784, -0.0001877, 0.0000456, + -0.0000262, 0.0000066, -0.0000037, -0.0098169, -0.7605188, + -0.2567408, -0.0194750, 0.0118209, -0.0030762, 0.0009821, + -0.0002295, 0.0000469, -0.0000186, 0.0042963, 0.4343149, + 0.4830166, 0.1584186, 0.0001377, 0.0020536, 0.0000566, + 0.0215569, 0.2134226, 0.3801615, 0.3618109, 0.1988927, + 0.0477029, 0.0160166, -0.3600923, -0.2454348, 1.1014411, + 0.1573033, 0.0122290, -0.0048104, 0.0004004, -0.0003404, + 0.0000863, -0.0000443, 0.0000108, -0.0000061, -0.0033363, + -0.3801560, -0.2680982, -0.1091917, 1.1116932, 0.2243828, + -0.0041181, 0.0018951, -0.0002376, 0.0000881, -0.0014923, + -0.2109784, -0.2465645, -0.0872883, 0.4951290, 0.6061138, + 0.1004010, -0.0057355, 0.1654252, 0.1283859, -0.5613504, + -0.4044470, 0.3848124, 0.9515652, 0.0406966, -0.0165209, + 0.0023078, -0.0012604, 0.0002816, -0.0001578, 0.0020084, + 0.1782536, 0.1902134, 0.2289664, -0.9612153, -0.3646879, + 1.1548834, 0.2942109, 0.0081770, -0.0017617, 0.0010537, + -0.0771179, -0.0662482, 0.2810609, 0.2107338, 0.1755639, + -1.3483489, 0.9606634, 0.4708714, 0.0072091, -0.0013995, + 0.0002416, -0.0001263, -0.0007630, -0.0586071, -0.0690668, + -0.0931514, 0.3587369, 0.1414263, -0.5123905, -0.2375736, + 0.7686428, 0.4247497, -0.0008459, 0.0291599, 0.0237378, + -0.1026282, -0.0827698, -0.0962917, 0.5847885, -0.3483497, + -0.5433794, 0.8214232, 0.4339192, -0.0010068, 0.0005962, + 0.0000341, -0.0068199, -0.0060733, 0.0254939, 0.0188759, + 0.0286524, -0.1492318, 0.0898065, 0.1391390, -0.2074243, + -0.2185653, 0.6423859, 0.4555841}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{62.010689, 35.956011, 31.711451, 24.625796, - 17.939410, - 12.772710, 8.329778, 6.821091, 2.888972, - 1.916143}, + 17.939410, 12.772710, 8.329778, 6.821091, + 2.888972, 1.916143}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {-0.0098169, -0.0033363, 0.0020084, -0.0007630}, - {-0.7605188, -0.3801560, 0.1782536, -0.0586071}, - {-0.2567408, -0.2680982, 0.1902134, -0.0690668}, - {-0.0194750, -0.1091917, 0.2289664, -0.0931514}, - {0.0118209, 1.1116932, -0.9612153, 0.3587369}, - {-0.0030762, 0.2243828, -0.3646879, 0.1414263}, - {0.0009821, -0.0041181, 1.1548834, -0.5123905}, - {-0.0002295, 0.0018951, 0.2942109, -0.2375736}, - {0.0000469, -0.0002376, 0.0081770, 0.7686428}, - {-0.0000186, 0.0000881, -0.0017617, 0.4247497}}, + std::vector{ + 0.0525804, 0.9438281, 0.0050971, 0.0021914, -0.0015530, + 0.0012376, -0.0008732, 0.0002784, -0.0001877, 0.0000456, + -0.0000262, 0.0000066, -0.0000037, -0.0098169, -0.7605188, + -0.2567408, -0.0194750, 0.0118209, -0.0030762, 0.0009821, + -0.0002295, 0.0000469, -0.0000186, 0.0042963, 0.4343149, + 0.4830166, 0.1584186, 0.0001377, 0.0020536, 0.0000566, + 0.0215569, 0.2134226, 0.3801615, 0.3618109, 0.1988927, + 0.0477029, 0.0160166, -0.3600923, -0.2454348, 1.1014411, + 0.1573033, 0.0122290, -0.0048104, 0.0004004, -0.0003404, + 0.0000863, -0.0000443, 0.0000108, -0.0000061, -0.0033363, + -0.3801560, -0.2680982, -0.1091917, 1.1116932, 0.2243828, + -0.0041181, 0.0018951, -0.0002376, 0.0000881, -0.0014923, + -0.2109784, -0.2465645, -0.0872883, 0.4951290, 0.6061138, + 0.1004010, -0.0057355, 0.1654252, 0.1283859, -0.5613504, + -0.4044470, 0.3848124, 0.9515652, 0.0406966, -0.0165209, + 0.0023078, -0.0012604, 0.0002816, -0.0001578, 0.0020084, + 0.1782536, 0.1902134, 0.2289664, -0.9612153, -0.3646879, + 1.1548834, 0.2942109, 0.0081770, -0.0017617, 0.0010537, + -0.0771179, -0.0662482, 0.2810609, 0.2107338, 0.1755639, + -1.3483489, 0.9606634, 0.4708714, 0.0072091, -0.0013995, + 0.0002416, -0.0001263, -0.0007630, -0.0586071, -0.0690668, + -0.0931514, 0.3587369, 0.1414263, -0.5123905, -0.2375736, + 0.7686428, 0.4247497, -0.0008459, 0.0291599, 0.0237378, + -0.1026282, -0.0827698, -0.0962917, 0.5847885, -0.3483497, + -0.5433794, 0.8214232, 0.4339192, -0.0010068, 0.0005962, + 0.0000341, -0.0068199, -0.0060733, 0.0254939, 0.0188759, + 0.0286524, -0.1492318, 0.0898065, 0.1391390, -0.2074243, + -0.2185653, 0.6423859, 0.4555841}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{43.554777, 24.422389, 19.822464, 14.199502, 10.868032, 7.213810, 4.653229}, std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector>{{0.0042963, -0.0014923}, - {0.4343149, -0.2109784}, - {0.4830166, -0.2465645}, - {0.1584186, -0.0872883}, - {0.0001377, 0.4951290}, - {0.0020536, 0.6061138}, - {0.0000566, 0.1004010}}, + std::vector{ + 0.0525804, 0.9438281, 0.0050971, 0.0021914, -0.0015530, + 0.0012376, -0.0008732, 0.0002784, -0.0001877, 0.0000456, + -0.0000262, 0.0000066, -0.0000037, -0.0098169, -0.7605188, + -0.2567408, -0.0194750, 0.0118209, -0.0030762, 0.0009821, + -0.0002295, 0.0000469, -0.0000186, 0.0042963, 0.4343149, + 0.4830166, 0.1584186, 0.0001377, 0.0020536, 0.0000566, + 0.0215569, 0.2134226, 0.3801615, 0.3618109, 0.1988927, + 0.0477029, 0.0160166, -0.3600923, -0.2454348, 1.1014411, + 0.1573033, 0.0122290, -0.0048104, 0.0004004, -0.0003404, + 0.0000863, -0.0000443, 0.0000108, -0.0000061, -0.0033363, + -0.3801560, -0.2680982, -0.1091917, 1.1116932, 0.2243828, + -0.0041181, 0.0018951, -0.0002376, 0.0000881, -0.0014923, + -0.2109784, -0.2465645, -0.0872883, 0.4951290, 0.6061138, + 0.1004010, -0.0057355, 0.1654252, 0.1283859, -0.5613504, + -0.4044470, 0.3848124, 0.9515652, 0.0406966, -0.0165209, + 0.0023078, -0.0012604, 0.0002816, -0.0001578, 0.0020084, + 0.1782536, 0.1902134, 0.2289664, -0.9612153, -0.3646879, + 1.1548834, 0.2942109, 0.0081770, -0.0017617, 0.0010537, + -0.0771179, -0.0662482, 0.2810609, 0.2107338, 0.1755639, + -1.3483489, 0.9606634, 0.4708714, 0.0072091, -0.0013995, + 0.0002416, -0.0001263, -0.0007630, -0.0586071, -0.0690668, + -0.0931514, 0.3587369, 0.1414263, -0.5123905, -0.2375736, + 0.7686428, 0.4247497, -0.0008459, 0.0291599, 0.0237378, + -0.1026282, -0.0827698, -0.0962917, 0.5847885, -0.3483497, + -0.5433794, 0.8214232, 0.4339192, -0.0010068, 0.0005962, + 0.0000341, -0.0068199, -0.0060733, 0.0254939, 0.0188759, + 0.0286524, -0.1492318, 0.0898065, 0.1391390, -0.2074243, + -0.2185653, 0.6423859, 0.4555841}, std::vector{5, 5}, std::vector{5, 5}), SlaterTypeAtomicShell( 3, std::vector{21.379996, 12.494944, 8.057008, 5.103958, 3.112255, 1.898043}, std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{0.0215569}, - {0.2134226}, - {0.3801615}, - {0.3618109}, - {0.1988927}, - {0.0477029}}, + std::vector{ + 0.0525804, 0.9438281, 0.0050971, 0.0021914, -0.0015530, + 0.0012376, -0.0008732, 0.0002784, -0.0001877, 0.0000456, + -0.0000262, 0.0000066, -0.0000037, -0.0098169, -0.7605188, + -0.2567408, -0.0194750, 0.0118209, -0.0030762, 0.0009821, + -0.0002295, 0.0000469, -0.0000186, 0.0042963, 0.4343149, + 0.4830166, 0.1584186, 0.0001377, 0.0020536, 0.0000566, + 0.0215569, 0.2134226, 0.3801615, 0.3618109, 0.1988927, + 0.0477029, 0.0160166, -0.3600923, -0.2454348, 1.1014411, + 0.1573033, 0.0122290, -0.0048104, 0.0004004, -0.0003404, + 0.0000863, -0.0000443, 0.0000108, -0.0000061, -0.0033363, + -0.3801560, -0.2680982, -0.1091917, 1.1116932, 0.2243828, + -0.0041181, 0.0018951, -0.0002376, 0.0000881, -0.0014923, + -0.2109784, -0.2465645, -0.0872883, 0.4951290, 0.6061138, + 0.1004010, -0.0057355, 0.1654252, 0.1283859, -0.5613504, + -0.4044470, 0.3848124, 0.9515652, 0.0406966, -0.0165209, + 0.0023078, -0.0012604, 0.0002816, -0.0001578, 0.0020084, + 0.1782536, 0.1902134, 0.2289664, -0.9612153, -0.3646879, + 1.1548834, 0.2942109, 0.0081770, -0.0017617, 0.0010537, + -0.0771179, -0.0662482, 0.2810609, 0.2107338, 0.1755639, + -1.3483489, 0.9606634, 0.4708714, 0.0072091, -0.0013995, + 0.0002416, -0.0001263, -0.0007630, -0.0586071, -0.0690668, + -0.0931514, 0.3587369, 0.1414263, -0.5123905, -0.2375736, + 0.7686428, 0.4247497, -0.0008459, 0.0291599, 0.0237378, + -0.1026282, -0.0827698, -0.0962917, 0.5847885, -0.3483497, + -0.5433794, 0.8214232, 0.4339192, -0.0010068, 0.0005962, + 0.0000341, -0.0068199, -0.0060733, 0.0254939, 0.0188759, + 0.0286524, -0.1492318, 0.0898065, 0.1391390, -0.2074243, + -0.2185653, 0.6423859, 0.4555841}, std::vector{7}, std::vector{6})})}, {70, SlaterTypeAtom( @@ -1355,78 +2268,142 @@ static const std::map k00heavy{ 0.943977, 0.661442}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0549290, 0.0167699, -0.0059576, 0.0011190, -0.0008872, - 0.0000427}, - {0.9418238, -0.3616179, 0.1662702, -0.0775525, 0.0292132, - -0.0067844}, - {0.0046308, -0.2459661, 0.1291897, -0.0667207, 0.0237863, - -0.0060366}, - {0.0022641, 1.1081762, -0.5664495, 0.2838694, -0.1031639, - 0.0254316}, - {-0.0016239, 0.1514344, -0.4090233, 0.2131653, -0.0833987, - 0.0188934}, - {0.0012787, 0.0112489, 0.3872147, 0.1647104, -0.0907385, - 0.0268814}, - {-0.0008808, -0.0041856, 0.9572081, -1.3432210, 0.5792017, - -0.1465111}, - {0.0002803, 0.0003093, 0.0401699, 0.9508381, -0.3444946, - 0.0879407}, - {-0.0001872, -0.0002793, -0.0159956, 0.4818862, -0.5405242, - 0.1375085}, - {0.0000450, 0.0000720, 0.0022075, 0.0071813, 0.8180796, - -0.2055766}, - {-0.0000259, -0.0000364, -0.0012057, -0.0014008, 0.4334979, - -0.2151780}, - {0.0000065, 0.0000090, 0.0002710, 0.0002435, -0.0009986, - 0.6397761}, - {-0.0000037, -0.0000051, -0.0001517, -0.0001272, 0.0005900, - 0.4572937}}, + std::vector{ + 0.0549290, 0.9418238, 0.0046308, 0.0022641, -0.0016239, + 0.0012787, -0.0008808, 0.0002803, -0.0001872, 0.0000450, + -0.0000259, 0.0000065, -0.0000037, -0.0095943, -0.7619618, + -0.2553492, -0.0186672, 0.0110206, -0.0028627, 0.0009302, + -0.0002145, 0.0000436, -0.0000172, 0.0041230, 0.4346080, + 0.4834056, 0.1576035, -0.0000537, 0.0021169, 0.0000638, + 0.0212805, 0.2118029, 0.3779314, 0.3633646, 0.2009939, + 0.0489053, 0.0167699, -0.3616179, -0.2459661, 1.1081762, + 0.1514344, 0.0112489, -0.0041856, 0.0003093, -0.0002793, + 0.0000720, -0.0000364, 0.0000090, -0.0000051, -0.0032402, + -0.3817906, -0.2678048, -0.1033437, 1.1127560, 0.2185524, + -0.0045317, 0.0019558, -0.0002431, 0.0000900, -0.0014343, + -0.2116265, -0.2488589, -0.0811826, 0.4992367, 0.6007440, + 0.0979458, -0.0059576, 0.1662702, 0.1291897, -0.5664495, + -0.4090233, 0.3872147, 0.9572081, 0.0401699, -0.0159956, + 0.0022075, -0.0012057, 0.0002710, -0.0001517, 0.0019622, + 0.1792671, 0.1914424, 0.2283450, -0.9749620, -0.3511139, + 1.1577139, 0.2899645, 0.0079605, -0.0016886, 0.0011190, + -0.0775525, -0.0667207, 0.2838694, 0.2131653, 0.1647104, + -1.3432210, 0.9508381, 0.4818862, 0.0071813, -0.0014008, + 0.0002435, -0.0001272, -0.0007424, -0.0585690, -0.0689512, + -0.0917991, 0.3604070, 0.1366692, -0.5118509, -0.2316146, + 0.7618048, 0.4294879, -0.0008872, 0.0292132, 0.0237863, + -0.1031639, -0.0833987, -0.0907385, 0.5792017, -0.3444946, + -0.5405242, 0.8180796, 0.4334979, -0.0009986, 0.0005900, + 0.0000427, -0.0067844, -0.0060366, 0.0254316, 0.0188934, + 0.0268814, -0.1465111, 0.0879407, 0.1375085, -0.2055766, + -0.2151780, 0.6397761, 0.4572937}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{63.020058, 36.488320, 32.197498, 25.055410, - 18.221343, - 12.943284, 8.468270, 6.924058, 2.933562, - 1.939912}, + 18.221343, 12.943284, 8.468270, 6.924058, + 2.933562, 1.939912}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {-0.0095943, -0.0032402, 0.0019622, -0.0007424}, - {-0.7619618, -0.3817906, 0.1792671, -0.0585690}, - {-0.2553492, -0.2678048, 0.1914424, -0.0689512}, - {-0.0186672, -0.1033437, 0.2283450, -0.0917991}, - {0.0110206, 1.1127560, -0.9749620, 0.3604070}, - {-0.0028627, 0.2185524, -0.3511139, 0.1366692}, - {0.0009302, -0.0045317, 1.1577139, -0.5118509}, - {-0.0002145, 0.0019558, 0.2899645, -0.2316146}, - {0.0000436, -0.0002431, 0.0079605, 0.7618048}, - {-0.0000172, 0.0000900, -0.0016886, 0.4294879}}, + std::vector{ + 0.0549290, 0.9418238, 0.0046308, 0.0022641, -0.0016239, + 0.0012787, -0.0008808, 0.0002803, -0.0001872, 0.0000450, + -0.0000259, 0.0000065, -0.0000037, -0.0095943, -0.7619618, + -0.2553492, -0.0186672, 0.0110206, -0.0028627, 0.0009302, + -0.0002145, 0.0000436, -0.0000172, 0.0041230, 0.4346080, + 0.4834056, 0.1576035, -0.0000537, 0.0021169, 0.0000638, + 0.0212805, 0.2118029, 0.3779314, 0.3633646, 0.2009939, + 0.0489053, 0.0167699, -0.3616179, -0.2459661, 1.1081762, + 0.1514344, 0.0112489, -0.0041856, 0.0003093, -0.0002793, + 0.0000720, -0.0000364, 0.0000090, -0.0000051, -0.0032402, + -0.3817906, -0.2678048, -0.1033437, 1.1127560, 0.2185524, + -0.0045317, 0.0019558, -0.0002431, 0.0000900, -0.0014343, + -0.2116265, -0.2488589, -0.0811826, 0.4992367, 0.6007440, + 0.0979458, -0.0059576, 0.1662702, 0.1291897, -0.5664495, + -0.4090233, 0.3872147, 0.9572081, 0.0401699, -0.0159956, + 0.0022075, -0.0012057, 0.0002710, -0.0001517, 0.0019622, + 0.1792671, 0.1914424, 0.2283450, -0.9749620, -0.3511139, + 1.1577139, 0.2899645, 0.0079605, -0.0016886, 0.0011190, + -0.0775525, -0.0667207, 0.2838694, 0.2131653, 0.1647104, + -1.3432210, 0.9508381, 0.4818862, 0.0071813, -0.0014008, + 0.0002435, -0.0001272, -0.0007424, -0.0585690, -0.0689512, + -0.0917991, 0.3604070, 0.1366692, -0.5118509, -0.2316146, + 0.7618048, 0.4294879, -0.0008872, 0.0292132, 0.0237863, + -0.1031639, -0.0833987, -0.0907385, 0.5792017, -0.3444946, + -0.5405242, 0.8180796, 0.4334979, -0.0009986, 0.0005900, + 0.0000427, -0.0067844, -0.0060366, 0.0254316, 0.0188934, + 0.0268814, -0.1465111, 0.0879407, 0.1375085, -0.2055766, + -0.2151780, 0.6397761, 0.4572937}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{44.380596, 24.846977, 20.192372, 14.457411, 11.032791, 7.328845, 4.721620}, std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector>{{0.0041230, -0.0014343}, - {0.4346080, -0.2116265}, - {0.4834056, -0.2488589}, - {0.1576035, -0.0811826}, - {-0.0000537, 0.4992367}, - {0.0021169, 0.6007440}, - {0.0000638, 0.0979458}}, + std::vector{ + 0.0549290, 0.9418238, 0.0046308, 0.0022641, -0.0016239, + 0.0012787, -0.0008808, 0.0002803, -0.0001872, 0.0000450, + -0.0000259, 0.0000065, -0.0000037, -0.0095943, -0.7619618, + -0.2553492, -0.0186672, 0.0110206, -0.0028627, 0.0009302, + -0.0002145, 0.0000436, -0.0000172, 0.0041230, 0.4346080, + 0.4834056, 0.1576035, -0.0000537, 0.0021169, 0.0000638, + 0.0212805, 0.2118029, 0.3779314, 0.3633646, 0.2009939, + 0.0489053, 0.0167699, -0.3616179, -0.2459661, 1.1081762, + 0.1514344, 0.0112489, -0.0041856, 0.0003093, -0.0002793, + 0.0000720, -0.0000364, 0.0000090, -0.0000051, -0.0032402, + -0.3817906, -0.2678048, -0.1033437, 1.1127560, 0.2185524, + -0.0045317, 0.0019558, -0.0002431, 0.0000900, -0.0014343, + -0.2116265, -0.2488589, -0.0811826, 0.4992367, 0.6007440, + 0.0979458, -0.0059576, 0.1662702, 0.1291897, -0.5664495, + -0.4090233, 0.3872147, 0.9572081, 0.0401699, -0.0159956, + 0.0022075, -0.0012057, 0.0002710, -0.0001517, 0.0019622, + 0.1792671, 0.1914424, 0.2283450, -0.9749620, -0.3511139, + 1.1577139, 0.2899645, 0.0079605, -0.0016886, 0.0011190, + -0.0775525, -0.0667207, 0.2838694, 0.2131653, 0.1647104, + -1.3432210, 0.9508381, 0.4818862, 0.0071813, -0.0014008, + 0.0002435, -0.0001272, -0.0007424, -0.0585690, -0.0689512, + -0.0917991, 0.3604070, 0.1366692, -0.5118509, -0.2316146, + 0.7618048, 0.4294879, -0.0008872, 0.0292132, 0.0237863, + -0.1031639, -0.0833987, -0.0907385, 0.5792017, -0.3444946, + -0.5405242, 0.8180796, 0.4334979, -0.0009986, 0.0005900, + 0.0000427, -0.0067844, -0.0060366, 0.0254316, 0.0188934, + 0.0268814, -0.1465111, 0.0879407, 0.1375085, -0.2055766, + -0.2151780, 0.6397761, 0.4572937}, std::vector{5, 5}, std::vector{5, 5}), SlaterTypeAtomicShell( 3, std::vector{21.813503, 12.812141, 8.292375, 5.253542, 3.193592, 1.935523}, std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{0.0212805}, - {0.2118029}, - {0.3779314}, - {0.3633646}, - {0.2009939}, - {0.0489053}}, + std::vector{ + 0.0549290, 0.9418238, 0.0046308, 0.0022641, -0.0016239, + 0.0012787, -0.0008808, 0.0002803, -0.0001872, 0.0000450, + -0.0000259, 0.0000065, -0.0000037, -0.0095943, -0.7619618, + -0.2553492, -0.0186672, 0.0110206, -0.0028627, 0.0009302, + -0.0002145, 0.0000436, -0.0000172, 0.0041230, 0.4346080, + 0.4834056, 0.1576035, -0.0000537, 0.0021169, 0.0000638, + 0.0212805, 0.2118029, 0.3779314, 0.3633646, 0.2009939, + 0.0489053, 0.0167699, -0.3616179, -0.2459661, 1.1081762, + 0.1514344, 0.0112489, -0.0041856, 0.0003093, -0.0002793, + 0.0000720, -0.0000364, 0.0000090, -0.0000051, -0.0032402, + -0.3817906, -0.2678048, -0.1033437, 1.1127560, 0.2185524, + -0.0045317, 0.0019558, -0.0002431, 0.0000900, -0.0014343, + -0.2116265, -0.2488589, -0.0811826, 0.4992367, 0.6007440, + 0.0979458, -0.0059576, 0.1662702, 0.1291897, -0.5664495, + -0.4090233, 0.3872147, 0.9572081, 0.0401699, -0.0159956, + 0.0022075, -0.0012057, 0.0002710, -0.0001517, 0.0019622, + 0.1792671, 0.1914424, 0.2283450, -0.9749620, -0.3511139, + 1.1577139, 0.2899645, 0.0079605, -0.0016886, 0.0011190, + -0.0775525, -0.0667207, 0.2838694, 0.2131653, 0.1647104, + -1.3432210, 0.9508381, 0.4818862, 0.0071813, -0.0014008, + 0.0002435, -0.0001272, -0.0007424, -0.0585690, -0.0689512, + -0.0917991, 0.3604070, 0.1366692, -0.5118509, -0.2316146, + 0.7618048, 0.4294879, -0.0008872, 0.0292132, 0.0237863, + -0.1031639, -0.0833987, -0.0907385, 0.5792017, -0.3444946, + -0.5405242, 0.8180796, 0.4334979, -0.0009986, 0.0005900, + 0.0000427, -0.0067844, -0.0060366, 0.0254316, 0.0188934, + 0.0268814, -0.1465111, 0.0879407, 0.1375085, -0.2055766, + -0.2151780, 0.6397761, 0.4572937}, std::vector{7}, std::vector{7})})}, {71, SlaterTypeAtom( @@ -1447,53 +2424,78 @@ static const std::map k00heavy{ 1.042682, 0.714282}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0576387, 0.0175358, -0.0061864, 0.0011281, -0.0008980, - 0.0001001}, - {0.9394633, -0.3631523, 0.1671104, -0.0780593, 0.0300289, - -0.0074363}, - {0.0041575, -0.2462672, 0.1298612, -0.0673942, 0.0246178, - -0.0064745}, - {0.0023438, 1.1156124, -0.5718910, 0.2877386, -0.1070141, - 0.0275966}, - {-0.0017115, 0.1444666, -0.4147604, 0.2154299, -0.0859171, - 0.0209398}, - {0.0013103, 0.0103281, 0.3794722, 0.1527775, -0.0878742, - 0.0262656}, - {-0.0008633, -0.0035161, 0.9751955, -1.3356485, 0.5894331, - -0.1556477}, - {0.0002871, 0.0002214, 0.0404550, 1.0165279, -0.3795159, - 0.0986737}, - {-0.0001989, -0.0002304, -0.0170584, 0.4144969, -0.5440145, - 0.1517480}, - {0.0000527, 0.0000694, 0.0026226, 0.0065050, 0.8646575, - -0.2360099}, - {-0.0000308, -0.0000355, -0.0014475, -0.0011621, 0.4084402, - -0.2254036}, - {0.0000075, 0.0000084, 0.0003134, 0.0001953, -0.0001496, - 0.5962871}, - {-0.0000039, -0.0000044, -0.0001612, -0.0000910, 0.0002725, - 0.5160913}}, + std::vector{ + 0.0576387, 0.9394633, 0.0041575, 0.0023438, -0.0017115, + 0.0013103, -0.0008633, 0.0002871, -0.0001989, 0.0000527, + -0.0000308, 0.0000075, -0.0000039, -0.0095090, -0.7636049, + -0.2534685, -0.0182926, 0.0105918, -0.0028147, 0.0009634, + -0.0002176, 0.0000424, -0.0000170, 0.0231651, 0.5665592, + 0.4308225, 0.0576575, -0.0106848, 0.0040573, -0.0008520, + 0.0003061, -0.0000919, 0.0210973, 0.2095382, 0.3716656, + 0.3644870, 0.1974277, 0.0408131, 0.0175358, -0.3631523, + -0.2462672, 1.1156124, 0.1444666, 0.0103281, -0.0035161, + 0.0002214, -0.0002304, 0.0000694, -0.0000355, 0.0000084, + -0.0000044, -0.0032247, -0.3834107, -0.2696530, -0.1052442, + 1.1188188, 0.2181627, -0.0060900, 0.0022206, -0.0002813, + 0.0001016, -0.0098965, -0.2801740, -0.2340335, 0.3727748, + 0.6030118, 0.1974776, 0.0070434, -0.0003280, 0.0001115, + -0.0061864, 0.1671104, 0.1298612, -0.5718910, -0.4147604, + 0.3794722, 0.9751955, 0.0404550, -0.0170584, 0.0026226, + -0.0014475, 0.0003134, -0.0001612, 0.0019176, 0.1808822, + 0.1919663, 0.2230951, -0.9702328, -0.3707397, 1.1592111, + 0.3057180, 0.0080667, -0.0017811, 0.0018859, 0.0567396, + 0.0477682, -0.0887625, -0.1436141, -0.0376242, 0.3235841, + 0.5505619, 0.3110526, 0.0011281, -0.0780593, -0.0673942, + 0.2877386, 0.2154299, 0.1527775, -1.3356485, 1.0165279, + 0.4144969, 0.0065050, -0.0011621, 0.0001953, -0.0000910, + -0.0007453, -0.0609848, -0.0719194, -0.0950623, 0.3755839, + 0.1434042, -0.5233215, -0.2583804, 0.8252859, 0.3776873, + -0.0008980, 0.0300289, 0.0246178, -0.1070141, -0.0859171, + -0.0878742, 0.5894331, -0.3795159, -0.5440145, 0.8646575, + 0.4084402, -0.0001496, 0.0002725, 0.0001001, -0.0074363, + -0.0064745, 0.0275966, 0.0209398, 0.0262656, -0.1556477, + 0.0986737, 0.1517480, -0.2360099, -0.2254036, 0.5962871, + 0.5160913}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{63.903538, 37.008976, 32.687216, 25.543805, - 18.549954, - 13.120080, 8.701682, 7.137705, 3.013129, - 2.003340}, + 18.549954, 13.120080, 8.701682, 7.137705, + 3.013129, 2.003340}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {-0.0095090, -0.0032247, 0.0019176, -0.0007453}, - {-0.7636049, -0.3834107, 0.1808822, -0.0609848}, - {-0.2534685, -0.2696530, 0.1919663, -0.0719194}, - {-0.0182926, -0.1052442, 0.2230951, -0.0950623}, - {0.0105918, 1.1188188, -0.9702328, 0.3755839}, - {-0.0028147, 0.2181627, -0.3707397, 0.1434042}, - {0.0009634, -0.0060900, 1.1592111, -0.5233215}, - {-0.0002176, 0.0022206, 0.3057180, -0.2583804}, - {0.0000424, -0.0002813, 0.0080667, 0.8252859}, - {-0.0000170, 0.0001016, -0.0017811, 0.3776873}}, + std::vector{ + 0.0576387, 0.9394633, 0.0041575, 0.0023438, -0.0017115, + 0.0013103, -0.0008633, 0.0002871, -0.0001989, 0.0000527, + -0.0000308, 0.0000075, -0.0000039, -0.0095090, -0.7636049, + -0.2534685, -0.0182926, 0.0105918, -0.0028147, 0.0009634, + -0.0002176, 0.0000424, -0.0000170, 0.0231651, 0.5665592, + 0.4308225, 0.0576575, -0.0106848, 0.0040573, -0.0008520, + 0.0003061, -0.0000919, 0.0210973, 0.2095382, 0.3716656, + 0.3644870, 0.1974277, 0.0408131, 0.0175358, -0.3631523, + -0.2462672, 1.1156124, 0.1444666, 0.0103281, -0.0035161, + 0.0002214, -0.0002304, 0.0000694, -0.0000355, 0.0000084, + -0.0000044, -0.0032247, -0.3834107, -0.2696530, -0.1052442, + 1.1188188, 0.2181627, -0.0060900, 0.0022206, -0.0002813, + 0.0001016, -0.0098965, -0.2801740, -0.2340335, 0.3727748, + 0.6030118, 0.1974776, 0.0070434, -0.0003280, 0.0001115, + -0.0061864, 0.1671104, 0.1298612, -0.5718910, -0.4147604, + 0.3794722, 0.9751955, 0.0404550, -0.0170584, 0.0026226, + -0.0014475, 0.0003134, -0.0001612, 0.0019176, 0.1808822, + 0.1919663, 0.2230951, -0.9702328, -0.3707397, 1.1592111, + 0.3057180, 0.0080667, -0.0017811, 0.0018859, 0.0567396, + 0.0477682, -0.0887625, -0.1436141, -0.0376242, 0.3235841, + 0.5505619, 0.3110526, 0.0011281, -0.0780593, -0.0673942, + 0.2877386, 0.2154299, 0.1527775, -1.3356485, 1.0165279, + 0.4144969, 0.0065050, -0.0011621, 0.0001953, -0.0000910, + -0.0007453, -0.0609848, -0.0719194, -0.0950623, 0.3755839, + 0.1434042, -0.5233215, -0.2583804, 0.8252859, 0.3776873, + -0.0008980, 0.0300289, 0.0246178, -0.1070141, -0.0859171, + -0.0878742, 0.5894331, -0.3795159, -0.5440145, 0.8646575, + 0.4084402, -0.0001496, 0.0002725, 0.0001001, -0.0074363, + -0.0064745, 0.0275966, 0.0209398, 0.0262656, -0.1556477, + 0.0986737, 0.1517480, -0.2360099, -0.2254036, 0.5962871, + 0.5160913}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1501,28 +2503,76 @@ static const std::map k00heavy{ 8.137374, 5.658663, 3.305766, 1.885996, 1.068929}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {0.0231651, -0.0098965, 0.0018859}, - {0.5665592, -0.2801740, 0.0567396}, - {0.4308225, -0.2340335, 0.0477682}, - {0.0576575, 0.3727748, -0.0887625}, - {-0.0106848, 0.6030118, -0.1436141}, - {0.0040573, 0.1974776, -0.0376242}, - {-0.0008520, 0.0070434, 0.3235841}, - {0.0003061, -0.0003280, 0.5505619}, - {-0.0000919, 0.0001115, 0.3110526}}, + std::vector{ + 0.0576387, 0.9394633, 0.0041575, 0.0023438, -0.0017115, + 0.0013103, -0.0008633, 0.0002871, -0.0001989, 0.0000527, + -0.0000308, 0.0000075, -0.0000039, -0.0095090, -0.7636049, + -0.2534685, -0.0182926, 0.0105918, -0.0028147, 0.0009634, + -0.0002176, 0.0000424, -0.0000170, 0.0231651, 0.5665592, + 0.4308225, 0.0576575, -0.0106848, 0.0040573, -0.0008520, + 0.0003061, -0.0000919, 0.0210973, 0.2095382, 0.3716656, + 0.3644870, 0.1974277, 0.0408131, 0.0175358, -0.3631523, + -0.2462672, 1.1156124, 0.1444666, 0.0103281, -0.0035161, + 0.0002214, -0.0002304, 0.0000694, -0.0000355, 0.0000084, + -0.0000044, -0.0032247, -0.3834107, -0.2696530, -0.1052442, + 1.1188188, 0.2181627, -0.0060900, 0.0022206, -0.0002813, + 0.0001016, -0.0098965, -0.2801740, -0.2340335, 0.3727748, + 0.6030118, 0.1974776, 0.0070434, -0.0003280, 0.0001115, + -0.0061864, 0.1671104, 0.1298612, -0.5718910, -0.4147604, + 0.3794722, 0.9751955, 0.0404550, -0.0170584, 0.0026226, + -0.0014475, 0.0003134, -0.0001612, 0.0019176, 0.1808822, + 0.1919663, 0.2230951, -0.9702328, -0.3707397, 1.1592111, + 0.3057180, 0.0080667, -0.0017811, 0.0018859, 0.0567396, + 0.0477682, -0.0887625, -0.1436141, -0.0376242, 0.3235841, + 0.5505619, 0.3110526, 0.0011281, -0.0780593, -0.0673942, + 0.2877386, 0.2154299, 0.1527775, -1.3356485, 1.0165279, + 0.4144969, 0.0065050, -0.0011621, 0.0001953, -0.0000910, + -0.0007453, -0.0609848, -0.0719194, -0.0950623, 0.3755839, + 0.1434042, -0.5233215, -0.2583804, 0.8252859, 0.3776873, + -0.0008980, 0.0300289, 0.0246178, -0.1070141, -0.0859171, + -0.0878742, 0.5894331, -0.3795159, -0.5440145, 0.8646575, + 0.4084402, -0.0001496, 0.0002725, 0.0001001, -0.0074363, + -0.0064745, 0.0275966, 0.0209398, 0.0262656, -0.1556477, + 0.0986737, 0.1517480, -0.2360099, -0.2254036, 0.5962871, + 0.5160913}, std::vector{5, 5, 1}, std::vector{5, 5, 0}), SlaterTypeAtomicShell( 3, std::vector{22.312950, 13.203800, 8.660479, 5.596255, 3.496657, 2.185855}, std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{0.0210973}, - {0.2095382}, - {0.3716656}, - {0.3644870}, - {0.1974277}, - {0.0408131}}, + std::vector{ + 0.0576387, 0.9394633, 0.0041575, 0.0023438, -0.0017115, + 0.0013103, -0.0008633, 0.0002871, -0.0001989, 0.0000527, + -0.0000308, 0.0000075, -0.0000039, -0.0095090, -0.7636049, + -0.2534685, -0.0182926, 0.0105918, -0.0028147, 0.0009634, + -0.0002176, 0.0000424, -0.0000170, 0.0231651, 0.5665592, + 0.4308225, 0.0576575, -0.0106848, 0.0040573, -0.0008520, + 0.0003061, -0.0000919, 0.0210973, 0.2095382, 0.3716656, + 0.3644870, 0.1974277, 0.0408131, 0.0175358, -0.3631523, + -0.2462672, 1.1156124, 0.1444666, 0.0103281, -0.0035161, + 0.0002214, -0.0002304, 0.0000694, -0.0000355, 0.0000084, + -0.0000044, -0.0032247, -0.3834107, -0.2696530, -0.1052442, + 1.1188188, 0.2181627, -0.0060900, 0.0022206, -0.0002813, + 0.0001016, -0.0098965, -0.2801740, -0.2340335, 0.3727748, + 0.6030118, 0.1974776, 0.0070434, -0.0003280, 0.0001115, + -0.0061864, 0.1671104, 0.1298612, -0.5718910, -0.4147604, + 0.3794722, 0.9751955, 0.0404550, -0.0170584, 0.0026226, + -0.0014475, 0.0003134, -0.0001612, 0.0019176, 0.1808822, + 0.1919663, 0.2230951, -0.9702328, -0.3707397, 1.1592111, + 0.3057180, 0.0080667, -0.0017811, 0.0018859, 0.0567396, + 0.0477682, -0.0887625, -0.1436141, -0.0376242, 0.3235841, + 0.5505619, 0.3110526, 0.0011281, -0.0780593, -0.0673942, + 0.2877386, 0.2154299, 0.1527775, -1.3356485, 1.0165279, + 0.4144969, 0.0065050, -0.0011621, 0.0001953, -0.0000910, + -0.0007453, -0.0609848, -0.0719194, -0.0950623, 0.3755839, + 0.1434042, -0.5233215, -0.2583804, 0.8252859, 0.3776873, + -0.0008980, 0.0300289, 0.0246178, -0.1070141, -0.0859171, + -0.0878742, 0.5894331, -0.3795159, -0.5440145, 0.8646575, + 0.4084402, -0.0001496, 0.0002725, 0.0001001, -0.0074363, + -0.0064745, 0.0275966, 0.0209398, 0.0262656, -0.1556477, + 0.0986737, 0.1517480, -0.2360099, -0.2254036, 0.5962871, + 0.5160913}, std::vector{7}, std::vector{7})})}, {72, SlaterTypeAtom( @@ -1543,53 +2593,78 @@ static const std::map k00heavy{ 1.108804, 0.745946}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0593139, 0.0181258, -0.0062930, 0.0011268, -0.0008874, - 0.0001295}, - {0.9380112, -0.3643254, 0.1677130, -0.0785363, 0.0307620, - -0.0078179}, - {0.0038582, -0.2466302, 0.1306699, -0.0680805, 0.0254374, - -0.0067590}, - {0.0023776, 1.1234995, -0.5778613, 0.2918173, -0.1108356, - 0.0290275}, - {-0.0017756, 0.1369382, -0.4214634, 0.2185992, -0.0885928, - 0.0222613}, - {0.0013330, 0.0093819, 0.3801780, 0.1371865, -0.0834064, - 0.0249158}, - {-0.0008402, -0.0029128, 0.9864267, -1.3270031, 0.5983667, - -0.1603694}, - {0.0002913, 0.0001369, 0.0402284, 1.0890100, -0.4195729, - 0.1091008}, - {-0.0002098, -0.0001807, -0.0178359, 0.3415474, -0.5495651, - 0.1614450}, - {0.0000614, 0.0000647, 0.0030870, 0.0056986, 0.8698370, - -0.2485256}, - {-0.0000346, -0.0000315, -0.0016332, -0.0006965, 0.4330566, - -0.2348173}, - {0.0000078, 0.0000069, 0.0003241, 0.0001214, 0.0009648, - 0.5762309}, - {-0.0000039, -0.0000034, -0.0001592, -0.0000516, - -0.0001201, 0.5417487}}, + std::vector{ + 0.0593139, 0.9380112, 0.0038582, 0.0023776, -0.0017756, + 0.0013330, -0.0008402, 0.0002913, -0.0002098, 0.0000614, + -0.0000346, 0.0000078, -0.0000039, -0.0092422, -0.7645456, + -0.2525927, -0.0176393, 0.0098567, -0.0026615, 0.0009600, + -0.0002111, 0.0000389, -0.0000156, 0.0211120, 0.5594538, + 0.4371224, 0.0616689, -0.0122587, 0.0047823, -0.0010781, + 0.0003847, -0.0001112, 0.0225000, 0.2288594, 0.3954364, + 0.3557229, 0.1652271, 0.0229193, 0.0181258, -0.3643254, + -0.2466302, 1.1234995, 0.1369382, 0.0093819, -0.0029128, + 0.0001369, -0.0001807, 0.0000647, -0.0000315, 0.0000069, + -0.0000034, -0.0031320, -0.3846335, -0.2710027, -0.1042114, + 1.1221942, 0.2167617, -0.0076668, 0.0024633, -0.0003136, + 0.0001076, -0.0090204, -0.2785030, -0.2399802, 0.3585662, + 0.6033008, 0.2090239, 0.0081207, -0.0004134, 0.0001408, + -0.0062930, 0.1677130, 0.1306699, -0.5778613, -0.4214634, + 0.3801780, 0.9864267, 0.0402284, -0.0178359, 0.0030870, + -0.0016332, 0.0003241, -0.0001592, 0.0018434, 0.1823390, + 0.1923718, 0.2172157, -0.9668551, -0.3884827, 1.1618042, + 0.3203760, 0.0082773, -0.0017903, 0.0019523, 0.0632842, + 0.0554542, -0.0978792, -0.1583776, -0.0579027, 0.3372681, + 0.5642177, 0.2764801, 0.0011268, -0.0785363, -0.0680805, + 0.2918173, 0.2185992, 0.1371865, -1.3270031, 1.0890100, + 0.3415474, 0.0056986, -0.0006965, 0.0001214, -0.0000516, + -0.0007320, -0.0631584, -0.0746601, -0.0979404, 0.3906723, + 0.1478441, -0.5318386, -0.2871176, 0.8638762, 0.3533917, + -0.0008874, 0.0307620, 0.0254374, -0.1108356, -0.0885928, + -0.0834064, 0.5983667, -0.4195729, -0.5495651, 0.8698370, + 0.4330566, 0.0009648, -0.0001201, 0.0001295, -0.0078179, + -0.0067590, 0.0290275, 0.0222613, 0.0249158, -0.1603694, + 0.1091008, 0.1614450, -0.2485256, -0.2348173, 0.5762309, + 0.5417487}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{64.972139, 37.551689, 33.182576, 26.023296, - 18.862732, - 13.291252, 8.935252, 7.356536, 3.121242, - 2.075235}, + 18.862732, 13.291252, 8.935252, 7.356536, + 3.121242, 2.075235}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {-0.0092422, -0.0031320, 0.0018434, -0.0007320}, - {-0.7645456, -0.3846335, 0.1823390, -0.0631584}, - {-0.2525927, -0.2710027, 0.1923718, -0.0746601}, - {-0.0176393, -0.1042114, 0.2172157, -0.0979404}, - {0.0098567, 1.1221942, -0.9668551, 0.3906723}, - {-0.0026615, 0.2167617, -0.3884827, 0.1478441}, - {0.0009600, -0.0076668, 1.1618042, -0.5318386}, - {-0.0002111, 0.0024633, 0.3203760, -0.2871176}, - {0.0000389, -0.0003136, 0.0082773, 0.8638762}, - {-0.0000156, 0.0001076, -0.0017903, 0.3533917}}, + std::vector{ + 0.0593139, 0.9380112, 0.0038582, 0.0023776, -0.0017756, + 0.0013330, -0.0008402, 0.0002913, -0.0002098, 0.0000614, + -0.0000346, 0.0000078, -0.0000039, -0.0092422, -0.7645456, + -0.2525927, -0.0176393, 0.0098567, -0.0026615, 0.0009600, + -0.0002111, 0.0000389, -0.0000156, 0.0211120, 0.5594538, + 0.4371224, 0.0616689, -0.0122587, 0.0047823, -0.0010781, + 0.0003847, -0.0001112, 0.0225000, 0.2288594, 0.3954364, + 0.3557229, 0.1652271, 0.0229193, 0.0181258, -0.3643254, + -0.2466302, 1.1234995, 0.1369382, 0.0093819, -0.0029128, + 0.0001369, -0.0001807, 0.0000647, -0.0000315, 0.0000069, + -0.0000034, -0.0031320, -0.3846335, -0.2710027, -0.1042114, + 1.1221942, 0.2167617, -0.0076668, 0.0024633, -0.0003136, + 0.0001076, -0.0090204, -0.2785030, -0.2399802, 0.3585662, + 0.6033008, 0.2090239, 0.0081207, -0.0004134, 0.0001408, + -0.0062930, 0.1677130, 0.1306699, -0.5778613, -0.4214634, + 0.3801780, 0.9864267, 0.0402284, -0.0178359, 0.0030870, + -0.0016332, 0.0003241, -0.0001592, 0.0018434, 0.1823390, + 0.1923718, 0.2172157, -0.9668551, -0.3884827, 1.1618042, + 0.3203760, 0.0082773, -0.0017903, 0.0019523, 0.0632842, + 0.0554542, -0.0978792, -0.1583776, -0.0579027, 0.3372681, + 0.5642177, 0.2764801, 0.0011268, -0.0785363, -0.0680805, + 0.2918173, 0.2185992, 0.1371865, -1.3270031, 1.0890100, + 0.3415474, 0.0056986, -0.0006965, 0.0001214, -0.0000516, + -0.0007320, -0.0631584, -0.0746601, -0.0979404, 0.3906723, + 0.1478441, -0.5318386, -0.2871176, 0.8638762, 0.3533917, + -0.0008874, 0.0307620, 0.0254374, -0.1108356, -0.0885928, + -0.0834064, 0.5983667, -0.4195729, -0.5495651, 0.8698370, + 0.4330566, 0.0009648, -0.0001201, 0.0001295, -0.0078179, + -0.0067590, 0.0290275, 0.0222613, 0.0249158, -0.1603694, + 0.1091008, 0.1614450, -0.2485256, -0.2348173, 0.5762309, + 0.5417487}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1597,28 +2672,76 @@ static const std::map k00heavy{ 8.406485, 5.915269, 3.542840, 2.089406, 1.221170}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {0.0211120, -0.0090204, 0.0019523}, - {0.5594538, -0.2785030, 0.0632842}, - {0.4371224, -0.2399802, 0.0554542}, - {0.0616689, 0.3585662, -0.0978792}, - {-0.0122587, 0.6033008, -0.1583776}, - {0.0047823, 0.2090239, -0.0579027}, - {-0.0010781, 0.0081207, 0.3372681}, - {0.0003847, -0.0004134, 0.5642177}, - {-0.0001112, 0.0001408, 0.2764801}}, + std::vector{ + 0.0593139, 0.9380112, 0.0038582, 0.0023776, -0.0017756, + 0.0013330, -0.0008402, 0.0002913, -0.0002098, 0.0000614, + -0.0000346, 0.0000078, -0.0000039, -0.0092422, -0.7645456, + -0.2525927, -0.0176393, 0.0098567, -0.0026615, 0.0009600, + -0.0002111, 0.0000389, -0.0000156, 0.0211120, 0.5594538, + 0.4371224, 0.0616689, -0.0122587, 0.0047823, -0.0010781, + 0.0003847, -0.0001112, 0.0225000, 0.2288594, 0.3954364, + 0.3557229, 0.1652271, 0.0229193, 0.0181258, -0.3643254, + -0.2466302, 1.1234995, 0.1369382, 0.0093819, -0.0029128, + 0.0001369, -0.0001807, 0.0000647, -0.0000315, 0.0000069, + -0.0000034, -0.0031320, -0.3846335, -0.2710027, -0.1042114, + 1.1221942, 0.2167617, -0.0076668, 0.0024633, -0.0003136, + 0.0001076, -0.0090204, -0.2785030, -0.2399802, 0.3585662, + 0.6033008, 0.2090239, 0.0081207, -0.0004134, 0.0001408, + -0.0062930, 0.1677130, 0.1306699, -0.5778613, -0.4214634, + 0.3801780, 0.9864267, 0.0402284, -0.0178359, 0.0030870, + -0.0016332, 0.0003241, -0.0001592, 0.0018434, 0.1823390, + 0.1923718, 0.2172157, -0.9668551, -0.3884827, 1.1618042, + 0.3203760, 0.0082773, -0.0017903, 0.0019523, 0.0632842, + 0.0554542, -0.0978792, -0.1583776, -0.0579027, 0.3372681, + 0.5642177, 0.2764801, 0.0011268, -0.0785363, -0.0680805, + 0.2918173, 0.2185992, 0.1371865, -1.3270031, 1.0890100, + 0.3415474, 0.0056986, -0.0006965, 0.0001214, -0.0000516, + -0.0007320, -0.0631584, -0.0746601, -0.0979404, 0.3906723, + 0.1478441, -0.5318386, -0.2871176, 0.8638762, 0.3533917, + -0.0008874, 0.0307620, 0.0254374, -0.1108356, -0.0885928, + -0.0834064, 0.5983667, -0.4195729, -0.5495651, 0.8698370, + 0.4330566, 0.0009648, -0.0001201, 0.0001295, -0.0078179, + -0.0067590, 0.0290275, 0.0222613, 0.0249158, -0.1603694, + 0.1091008, 0.1614450, -0.2485256, -0.2348173, 0.5762309, + 0.5417487}, std::vector{5, 5, 2}, std::vector{5, 5, 0}), SlaterTypeAtomicShell( 3, std::vector{22.572535, 13.324140, 8.629242, 5.567960, 3.525177, 2.245564}, std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{0.0225000}, - {0.2288594}, - {0.3954364}, - {0.3557229}, - {0.1652271}, - {0.0229193}}, + std::vector{ + 0.0593139, 0.9380112, 0.0038582, 0.0023776, -0.0017756, + 0.0013330, -0.0008402, 0.0002913, -0.0002098, 0.0000614, + -0.0000346, 0.0000078, -0.0000039, -0.0092422, -0.7645456, + -0.2525927, -0.0176393, 0.0098567, -0.0026615, 0.0009600, + -0.0002111, 0.0000389, -0.0000156, 0.0211120, 0.5594538, + 0.4371224, 0.0616689, -0.0122587, 0.0047823, -0.0010781, + 0.0003847, -0.0001112, 0.0225000, 0.2288594, 0.3954364, + 0.3557229, 0.1652271, 0.0229193, 0.0181258, -0.3643254, + -0.2466302, 1.1234995, 0.1369382, 0.0093819, -0.0029128, + 0.0001369, -0.0001807, 0.0000647, -0.0000315, 0.0000069, + -0.0000034, -0.0031320, -0.3846335, -0.2710027, -0.1042114, + 1.1221942, 0.2167617, -0.0076668, 0.0024633, -0.0003136, + 0.0001076, -0.0090204, -0.2785030, -0.2399802, 0.3585662, + 0.6033008, 0.2090239, 0.0081207, -0.0004134, 0.0001408, + -0.0062930, 0.1677130, 0.1306699, -0.5778613, -0.4214634, + 0.3801780, 0.9864267, 0.0402284, -0.0178359, 0.0030870, + -0.0016332, 0.0003241, -0.0001592, 0.0018434, 0.1823390, + 0.1923718, 0.2172157, -0.9668551, -0.3884827, 1.1618042, + 0.3203760, 0.0082773, -0.0017903, 0.0019523, 0.0632842, + 0.0554542, -0.0978792, -0.1583776, -0.0579027, 0.3372681, + 0.5642177, 0.2764801, 0.0011268, -0.0785363, -0.0680805, + 0.2918173, 0.2185992, 0.1371865, -1.3270031, 1.0890100, + 0.3415474, 0.0056986, -0.0006965, 0.0001214, -0.0000516, + -0.0007320, -0.0631584, -0.0746601, -0.0979404, 0.3906723, + 0.1478441, -0.5318386, -0.2871176, 0.8638762, 0.3533917, + -0.0008874, 0.0307620, 0.0254374, -0.1108356, -0.0885928, + -0.0834064, 0.5983667, -0.4195729, -0.5495651, 0.8698370, + 0.4330566, 0.0009648, -0.0001201, 0.0001295, -0.0078179, + -0.0067590, 0.0290275, 0.0222613, 0.0249158, -0.1603694, + 0.1091008, 0.1614450, -0.2485256, -0.2348173, 0.5762309, + 0.5417487}, std::vector{7}, std::vector{7})})}, {73, SlaterTypeAtom( @@ -1639,53 +2762,78 @@ static const std::map k00heavy{ 1.161882, 0.770646}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0567981, 0.0178020, -0.0061247, 0.0011110, -0.0008554, - 0.0001409}, - {0.9403201, -0.3638414, 0.1677265, -0.0788913, 0.0313989, - -0.0080830}, - {0.0041386, -0.2471379, 0.1312004, -0.0684995, 0.0261277, - -0.0069715}, - {0.0022758, 1.1291387, -0.5819079, 0.2947295, -0.1141016, - 0.0300936}, - {-0.0017404, 0.1308367, -0.4266372, 0.2218121, -0.0912585, - 0.0232809}, - {0.0012991, 0.0090526, 0.3815128, 0.1287125, -0.0819476, - 0.0244529}, - {-0.0007993, -0.0026854, 0.9937583, -1.3260955, 0.6100448, - -0.1646856}, - {0.0002883, 0.0001092, 0.0405307, 1.1468343, -0.4503988, - 0.1167050}, - {-0.0002159, -0.0001667, -0.0188737, 0.2841795, -0.5680611, - 0.1729182}, - {0.0000681, 0.0000666, 0.0036098, 0.0054914, 0.8619316, - -0.2544259}, - {-0.0000363, -0.0000304, -0.0017927, -0.0004315, 0.4752824, - -0.2455030}, - {0.0000075, 0.0000062, 0.0003258, 0.0000951, 0.0018234, - 0.5663814}, - {-0.0000037, -0.0000030, -0.0001556, -0.0000385, - -0.0003877, 0.5538834}}, + std::vector{ + 0.0567981, 0.9403201, 0.0041386, 0.0022758, -0.0017404, + 0.0012991, -0.0007993, 0.0002883, -0.0002159, 0.0000681, + -0.0000363, 0.0000075, -0.0000037, -0.0091316, -0.7655184, + -0.2514418, -0.0173825, 0.0095100, -0.0026350, 0.0010025, + -0.0002177, 0.0000384, -0.0000153, 0.0211239, 0.5597205, + 0.4353746, 0.0629273, -0.0127969, 0.0051271, -0.0012124, + 0.0004205, -0.0001175, 0.0220510, 0.2279771, 0.3971811, + 0.3598951, 0.1554254, 0.0165094, 0.0178020, -0.3638414, + -0.2471379, 1.1291387, 0.1308367, 0.0090526, -0.0026854, + 0.0001092, -0.0001667, 0.0000666, -0.0000304, 0.0000062, + -0.0000030, -0.0031103, -0.3858427, -0.2728045, -0.1056497, + 1.1275494, 0.2166180, -0.0096886, 0.0027781, -0.0003580, + 0.0001168, -0.0090616, -0.2808052, -0.2418178, 0.3538458, + 0.6079660, 0.2086217, 0.0082707, -0.0003994, 0.0001384, + -0.0061247, 0.1677265, 0.1312004, -0.5819079, -0.4266372, + 0.3815128, 0.9937583, 0.0405307, -0.0188737, 0.0036098, + -0.0017927, 0.0003258, -0.0001556, 0.0018059, 0.1838251, + 0.1931644, 0.2130961, -0.9648948, -0.4084622, 1.1666177, + 0.3341146, 0.0086087, -0.0017971, 0.0021282, 0.0689308, + 0.0606280, -0.1056734, -0.1711138, -0.0713431, 0.3548692, + 0.5700377, 0.2540052, 0.0011110, -0.0788913, -0.0684995, + 0.2947295, 0.2218121, 0.1287125, -1.3260955, 1.1468343, + 0.2841795, 0.0054914, -0.0004315, 0.0000951, -0.0000385, + -0.0007296, -0.0652326, -0.0772562, -0.1005102, 0.4040978, + 0.1537052, -0.5401288, -0.3158948, 0.8898631, 0.3423313, + -0.0008554, 0.0313989, 0.0261277, -0.1141016, -0.0912585, + -0.0819476, 0.6100448, -0.4503988, -0.5680611, 0.8619316, + 0.4752824, 0.0018234, -0.0003877, 0.0001409, -0.0080830, + -0.0069715, 0.0300936, 0.0232809, 0.0244529, -0.1646856, + 0.1167050, 0.1729182, -0.2544259, -0.2455030, 0.5663814, + 0.5538834}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{65.874762, 38.086014, 33.684651, 26.517276, - 19.188001, - 13.458863, 9.170764, 7.578027, 3.241023, - 2.154956}, + 19.188001, 13.458863, 9.170764, 7.578027, + 3.241023, 2.154956}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {-0.0091316, -0.0031103, 0.0018059, -0.0007296}, - {-0.7655184, -0.3858427, 0.1838251, -0.0652326}, - {-0.2514418, -0.2728045, 0.1931644, -0.0772562}, - {-0.0173825, -0.1056497, 0.2130961, -0.1005102}, - {0.0095100, 1.1275494, -0.9648948, 0.4040978}, - {-0.0026350, 0.2166180, -0.4084622, 0.1537052}, - {0.0010025, -0.0096886, 1.1666177, -0.5401288}, - {-0.0002177, 0.0027781, 0.3341146, -0.3158948}, - {0.0000384, -0.0003580, 0.0086087, 0.8898631}, - {-0.0000153, 0.0001168, -0.0017971, 0.3423313}}, + std::vector{ + 0.0567981, 0.9403201, 0.0041386, 0.0022758, -0.0017404, + 0.0012991, -0.0007993, 0.0002883, -0.0002159, 0.0000681, + -0.0000363, 0.0000075, -0.0000037, -0.0091316, -0.7655184, + -0.2514418, -0.0173825, 0.0095100, -0.0026350, 0.0010025, + -0.0002177, 0.0000384, -0.0000153, 0.0211239, 0.5597205, + 0.4353746, 0.0629273, -0.0127969, 0.0051271, -0.0012124, + 0.0004205, -0.0001175, 0.0220510, 0.2279771, 0.3971811, + 0.3598951, 0.1554254, 0.0165094, 0.0178020, -0.3638414, + -0.2471379, 1.1291387, 0.1308367, 0.0090526, -0.0026854, + 0.0001092, -0.0001667, 0.0000666, -0.0000304, 0.0000062, + -0.0000030, -0.0031103, -0.3858427, -0.2728045, -0.1056497, + 1.1275494, 0.2166180, -0.0096886, 0.0027781, -0.0003580, + 0.0001168, -0.0090616, -0.2808052, -0.2418178, 0.3538458, + 0.6079660, 0.2086217, 0.0082707, -0.0003994, 0.0001384, + -0.0061247, 0.1677265, 0.1312004, -0.5819079, -0.4266372, + 0.3815128, 0.9937583, 0.0405307, -0.0188737, 0.0036098, + -0.0017927, 0.0003258, -0.0001556, 0.0018059, 0.1838251, + 0.1931644, 0.2130961, -0.9648948, -0.4084622, 1.1666177, + 0.3341146, 0.0086087, -0.0017971, 0.0021282, 0.0689308, + 0.0606280, -0.1056734, -0.1711138, -0.0713431, 0.3548692, + 0.5700377, 0.2540052, 0.0011110, -0.0788913, -0.0684995, + 0.2947295, 0.2218121, 0.1287125, -1.3260955, 1.1468343, + 0.2841795, 0.0054914, -0.0004315, 0.0000951, -0.0000385, + -0.0007296, -0.0652326, -0.0772562, -0.1005102, 0.4040978, + 0.1537052, -0.5401288, -0.3158948, 0.8898631, 0.3423313, + -0.0008554, 0.0313989, 0.0261277, -0.1141016, -0.0912585, + -0.0819476, 0.6100448, -0.4503988, -0.5680611, 0.8619316, + 0.4752824, 0.0018234, -0.0003877, 0.0001409, -0.0080830, + -0.0069715, 0.0300936, 0.0232809, 0.0244529, -0.1646856, + 0.1167050, 0.1729182, -0.2544259, -0.2455030, 0.5663814, + 0.5538834}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1693,28 +2841,76 @@ static const std::map k00heavy{ 8.617462, 6.109997, 3.734351, 2.242696, 1.328980}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {0.0211239, -0.0090616, 0.0021282}, - {0.5597205, -0.2808052, 0.0689308}, - {0.4353746, -0.2418178, 0.0606280}, - {0.0629273, 0.3538458, -0.1056734}, - {-0.0127969, 0.6079660, -0.1711138}, - {0.0051271, 0.2086217, -0.0713431}, - {-0.0012124, 0.0082707, 0.3548692}, - {0.0004205, -0.0003994, 0.5700377}, - {-0.0001175, 0.0001384, 0.2540052}}, + std::vector{ + 0.0567981, 0.9403201, 0.0041386, 0.0022758, -0.0017404, + 0.0012991, -0.0007993, 0.0002883, -0.0002159, 0.0000681, + -0.0000363, 0.0000075, -0.0000037, -0.0091316, -0.7655184, + -0.2514418, -0.0173825, 0.0095100, -0.0026350, 0.0010025, + -0.0002177, 0.0000384, -0.0000153, 0.0211239, 0.5597205, + 0.4353746, 0.0629273, -0.0127969, 0.0051271, -0.0012124, + 0.0004205, -0.0001175, 0.0220510, 0.2279771, 0.3971811, + 0.3598951, 0.1554254, 0.0165094, 0.0178020, -0.3638414, + -0.2471379, 1.1291387, 0.1308367, 0.0090526, -0.0026854, + 0.0001092, -0.0001667, 0.0000666, -0.0000304, 0.0000062, + -0.0000030, -0.0031103, -0.3858427, -0.2728045, -0.1056497, + 1.1275494, 0.2166180, -0.0096886, 0.0027781, -0.0003580, + 0.0001168, -0.0090616, -0.2808052, -0.2418178, 0.3538458, + 0.6079660, 0.2086217, 0.0082707, -0.0003994, 0.0001384, + -0.0061247, 0.1677265, 0.1312004, -0.5819079, -0.4266372, + 0.3815128, 0.9937583, 0.0405307, -0.0188737, 0.0036098, + -0.0017927, 0.0003258, -0.0001556, 0.0018059, 0.1838251, + 0.1931644, 0.2130961, -0.9648948, -0.4084622, 1.1666177, + 0.3341146, 0.0086087, -0.0017971, 0.0021282, 0.0689308, + 0.0606280, -0.1056734, -0.1711138, -0.0713431, 0.3548692, + 0.5700377, 0.2540052, 0.0011110, -0.0788913, -0.0684995, + 0.2947295, 0.2218121, 0.1287125, -1.3260955, 1.1468343, + 0.2841795, 0.0054914, -0.0004315, 0.0000951, -0.0000385, + -0.0007296, -0.0652326, -0.0772562, -0.1005102, 0.4040978, + 0.1537052, -0.5401288, -0.3158948, 0.8898631, 0.3423313, + -0.0008554, 0.0313989, 0.0261277, -0.1141016, -0.0912585, + -0.0819476, 0.6100448, -0.4503988, -0.5680611, 0.8619316, + 0.4752824, 0.0018234, -0.0003877, 0.0001409, -0.0080830, + -0.0069715, 0.0300936, 0.0232809, 0.0244529, -0.1646856, + 0.1167050, 0.1729182, -0.2544259, -0.2455030, 0.5663814, + 0.5538834}, std::vector{5, 5, 3}, std::vector{5, 5, 0}), SlaterTypeAtomicShell( 3, std::vector{23.099473, 13.699995, 8.927752, 5.810732, 3.709864, 2.355401}, std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{0.0220510}, - {0.2279771}, - {0.3971811}, - {0.3598951}, - {0.1554254}, - {0.0165094}}, + std::vector{ + 0.0567981, 0.9403201, 0.0041386, 0.0022758, -0.0017404, + 0.0012991, -0.0007993, 0.0002883, -0.0002159, 0.0000681, + -0.0000363, 0.0000075, -0.0000037, -0.0091316, -0.7655184, + -0.2514418, -0.0173825, 0.0095100, -0.0026350, 0.0010025, + -0.0002177, 0.0000384, -0.0000153, 0.0211239, 0.5597205, + 0.4353746, 0.0629273, -0.0127969, 0.0051271, -0.0012124, + 0.0004205, -0.0001175, 0.0220510, 0.2279771, 0.3971811, + 0.3598951, 0.1554254, 0.0165094, 0.0178020, -0.3638414, + -0.2471379, 1.1291387, 0.1308367, 0.0090526, -0.0026854, + 0.0001092, -0.0001667, 0.0000666, -0.0000304, 0.0000062, + -0.0000030, -0.0031103, -0.3858427, -0.2728045, -0.1056497, + 1.1275494, 0.2166180, -0.0096886, 0.0027781, -0.0003580, + 0.0001168, -0.0090616, -0.2808052, -0.2418178, 0.3538458, + 0.6079660, 0.2086217, 0.0082707, -0.0003994, 0.0001384, + -0.0061247, 0.1677265, 0.1312004, -0.5819079, -0.4266372, + 0.3815128, 0.9937583, 0.0405307, -0.0188737, 0.0036098, + -0.0017927, 0.0003258, -0.0001556, 0.0018059, 0.1838251, + 0.1931644, 0.2130961, -0.9648948, -0.4084622, 1.1666177, + 0.3341146, 0.0086087, -0.0017971, 0.0021282, 0.0689308, + 0.0606280, -0.1056734, -0.1711138, -0.0713431, 0.3548692, + 0.5700377, 0.2540052, 0.0011110, -0.0788913, -0.0684995, + 0.2947295, 0.2218121, 0.1287125, -1.3260955, 1.1468343, + 0.2841795, 0.0054914, -0.0004315, 0.0000951, -0.0000385, + -0.0007296, -0.0652326, -0.0772562, -0.1005102, 0.4040978, + 0.1537052, -0.5401288, -0.3158948, 0.8898631, 0.3423313, + -0.0008554, 0.0313989, 0.0261277, -0.1141016, -0.0912585, + -0.0819476, 0.6100448, -0.4503988, -0.5680611, 0.8619316, + 0.4752824, 0.0018234, -0.0003877, 0.0001409, -0.0080830, + -0.0069715, 0.0300936, 0.0232809, 0.0244529, -0.1646856, + 0.1167050, 0.1729182, -0.2544259, -0.2455030, 0.5663814, + 0.5538834}, std::vector{7}, std::vector{7})})}, {74, SlaterTypeAtom( @@ -1735,53 +2931,78 @@ static const std::map k00heavy{ 1.206903, 0.791160}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0563746, 0.0179315, -0.0060883, 0.0011494, -0.0008679, - 0.0001551}, - {0.9407545, -0.3641739, 0.1680118, -0.0793836, 0.0320888, - -0.0083004}, - {0.0041240, -0.2476125, 0.1318742, -0.0689624, 0.0267751, - -0.0071409}, - {0.0022443, 1.1346802, -0.5862267, 0.2977056, -0.1172269, - 0.0309572}, - {-0.0017492, 0.1254240, -0.4322737, 0.2259587, -0.0944222, - 0.0242500}, - {0.0013089, 0.0085821, 0.3903929, 0.1180749, -0.0790656, - 0.0235910}, - {-0.0007912, -0.0024650, 0.9939518, -1.3257672, 0.6209382, - -0.1679155}, - {0.0002976, 0.0000847, 0.0408103, 1.1897745, -0.4689246, - 0.1202830}, - {-0.0002311, -0.0001547, -0.0198406, 0.2430628, -0.6005327, - 0.1874570}, - {0.0000761, 0.0000671, 0.0040284, 0.0059449, 0.8520441, - -0.2581941}, - {-0.0000379, -0.0000283, -0.0018574, -0.0003658, 0.5216925, - -0.2551460}, - {0.0000073, 0.0000055, 0.0003118, 0.0001010, 0.0024821, - 0.5606967}, - {-0.0000035, -0.0000026, -0.0001464, -0.0000408, - -0.0005842, 0.5601529}}, + std::vector{ + 0.0563746, 0.9407545, 0.0041240, 0.0022443, -0.0017492, + 0.0013089, -0.0007912, 0.0002976, -0.0002311, 0.0000761, + -0.0000379, 0.0000073, -0.0000035, -0.0088709, -0.7656930, + -0.2512816, -0.0170537, 0.0090132, -0.0025931, 0.0010549, + -0.0002184, 0.0000360, -0.0000145, 0.0192155, 0.5523440, + 0.4415082, 0.0672031, -0.0142263, 0.0056715, -0.0013207, + 0.0004539, -0.0001242, 0.0224768, 0.2342310, 0.4001271, + 0.3529661, 0.1452384, 0.0142784, 0.0179315, -0.3641739, + -0.2476125, 1.1346802, 0.1254240, 0.0085821, -0.0024650, + 0.0000847, -0.0001547, 0.0000671, -0.0000283, 0.0000055, + -0.0000026, -0.0030309, -0.3865866, -0.2747749, -0.1065712, + 1.1323161, 0.2171661, -0.0127777, 0.0032033, -0.0004092, + 0.0001284, -0.0082510, -0.2789670, -0.2479188, 0.3360111, + 0.6086477, 0.2234136, 0.0094148, -0.0005802, 0.0001644, + -0.0060883, 0.1680118, 0.1318742, -0.5862267, -0.4322737, + 0.3903929, 0.9939518, 0.0408103, -0.0198406, 0.0040284, + -0.0018574, 0.0003118, -0.0001464, 0.0017307, 0.1851489, + 0.1931407, 0.2057719, -0.9560905, -0.4433922, 1.1720459, + 0.3598858, 0.0092493, -0.0018751, 0.0020672, 0.0726445, + 0.0662618, -0.1081430, -0.1802547, -0.0888698, 0.3701479, + 0.5737241, 0.2386444, 0.0011494, -0.0793836, -0.0689624, + 0.2977056, 0.2259587, 0.1180749, -1.3257672, 1.1897745, + 0.2430628, 0.0059449, -0.0003658, 0.0001010, -0.0000408, + -0.0007074, -0.0671632, -0.0793745, -0.1015169, 0.4142291, + 0.1641555, -0.5438365, -0.3508431, 0.9098035, 0.3360113, + -0.0008679, 0.0320888, 0.0267751, -0.1172269, -0.0944222, + -0.0790656, 0.6209382, -0.4689246, -0.6005327, 0.8520441, + 0.5216925, 0.0024821, -0.0005842, 0.0001551, -0.0083004, + -0.0071409, 0.0309572, 0.0242500, 0.0235910, -0.1679155, + 0.1202830, 0.1874570, -0.2581941, -0.2551460, 0.5606967, + 0.5601529}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{66.950836, 38.643624, 34.200713, 27.033162, - 19.511957, - 13.606262, 9.466379, 7.833344, 3.362330, - 2.236298}, + 19.511957, 13.606262, 9.466379, 7.833344, + 3.362330, 2.236298}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {-0.0088709, -0.0030309, 0.0017307, -0.0007074}, - {-0.7656930, -0.3865866, 0.1851489, -0.0671632}, - {-0.2512816, -0.2747749, 0.1931407, -0.0793745}, - {-0.0170537, -0.1065712, 0.2057719, -0.1015169}, - {0.0090132, 1.1323161, -0.9560905, 0.4142291}, - {-0.0025931, 0.2171661, -0.4433922, 0.1641555}, - {0.0010549, -0.0127777, 1.1720459, -0.5438365}, - {-0.0002184, 0.0032033, 0.3598858, -0.3508431}, - {0.0000360, -0.0004092, 0.0092493, 0.9098035}, - {-0.0000145, 0.0001284, -0.0018751, 0.3360113}}, + std::vector{ + 0.0563746, 0.9407545, 0.0041240, 0.0022443, -0.0017492, + 0.0013089, -0.0007912, 0.0002976, -0.0002311, 0.0000761, + -0.0000379, 0.0000073, -0.0000035, -0.0088709, -0.7656930, + -0.2512816, -0.0170537, 0.0090132, -0.0025931, 0.0010549, + -0.0002184, 0.0000360, -0.0000145, 0.0192155, 0.5523440, + 0.4415082, 0.0672031, -0.0142263, 0.0056715, -0.0013207, + 0.0004539, -0.0001242, 0.0224768, 0.2342310, 0.4001271, + 0.3529661, 0.1452384, 0.0142784, 0.0179315, -0.3641739, + -0.2476125, 1.1346802, 0.1254240, 0.0085821, -0.0024650, + 0.0000847, -0.0001547, 0.0000671, -0.0000283, 0.0000055, + -0.0000026, -0.0030309, -0.3865866, -0.2747749, -0.1065712, + 1.1323161, 0.2171661, -0.0127777, 0.0032033, -0.0004092, + 0.0001284, -0.0082510, -0.2789670, -0.2479188, 0.3360111, + 0.6086477, 0.2234136, 0.0094148, -0.0005802, 0.0001644, + -0.0060883, 0.1680118, 0.1318742, -0.5862267, -0.4322737, + 0.3903929, 0.9939518, 0.0408103, -0.0198406, 0.0040284, + -0.0018574, 0.0003118, -0.0001464, 0.0017307, 0.1851489, + 0.1931407, 0.2057719, -0.9560905, -0.4433922, 1.1720459, + 0.3598858, 0.0092493, -0.0018751, 0.0020672, 0.0726445, + 0.0662618, -0.1081430, -0.1802547, -0.0888698, 0.3701479, + 0.5737241, 0.2386444, 0.0011494, -0.0793836, -0.0689624, + 0.2977056, 0.2259587, 0.1180749, -1.3257672, 1.1897745, + 0.2430628, 0.0059449, -0.0003658, 0.0001010, -0.0000408, + -0.0007074, -0.0671632, -0.0793745, -0.1015169, 0.4142291, + 0.1641555, -0.5438365, -0.3508431, 0.9098035, 0.3360113, + -0.0008679, 0.0320888, 0.0267751, -0.1172269, -0.0944222, + -0.0790656, 0.6209382, -0.4689246, -0.6005327, 0.8520441, + 0.5216925, 0.0024821, -0.0005842, 0.0001551, -0.0083004, + -0.0071409, 0.0309572, 0.0242500, 0.0235910, -0.1679155, + 0.1202830, 0.1874570, -0.2581941, -0.2551460, 0.5606967, + 0.5601529}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1789,28 +3010,76 @@ static const std::map k00heavy{ 8.915037, 6.384653, 3.919845, 2.382645, 1.423574}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {0.0192155, -0.0082510, 0.0020672}, - {0.5523440, -0.2789670, 0.0726445}, - {0.4415082, -0.2479188, 0.0662618}, - {0.0672031, 0.3360111, -0.1081430}, - {-0.0142263, 0.6086477, -0.1802547}, - {0.0056715, 0.2234136, -0.0888698}, - {-0.0013207, 0.0094148, 0.3701479}, - {0.0004539, -0.0005802, 0.5737241}, - {-0.0001242, 0.0001644, 0.2386444}}, + std::vector{ + 0.0563746, 0.9407545, 0.0041240, 0.0022443, -0.0017492, + 0.0013089, -0.0007912, 0.0002976, -0.0002311, 0.0000761, + -0.0000379, 0.0000073, -0.0000035, -0.0088709, -0.7656930, + -0.2512816, -0.0170537, 0.0090132, -0.0025931, 0.0010549, + -0.0002184, 0.0000360, -0.0000145, 0.0192155, 0.5523440, + 0.4415082, 0.0672031, -0.0142263, 0.0056715, -0.0013207, + 0.0004539, -0.0001242, 0.0224768, 0.2342310, 0.4001271, + 0.3529661, 0.1452384, 0.0142784, 0.0179315, -0.3641739, + -0.2476125, 1.1346802, 0.1254240, 0.0085821, -0.0024650, + 0.0000847, -0.0001547, 0.0000671, -0.0000283, 0.0000055, + -0.0000026, -0.0030309, -0.3865866, -0.2747749, -0.1065712, + 1.1323161, 0.2171661, -0.0127777, 0.0032033, -0.0004092, + 0.0001284, -0.0082510, -0.2789670, -0.2479188, 0.3360111, + 0.6086477, 0.2234136, 0.0094148, -0.0005802, 0.0001644, + -0.0060883, 0.1680118, 0.1318742, -0.5862267, -0.4322737, + 0.3903929, 0.9939518, 0.0408103, -0.0198406, 0.0040284, + -0.0018574, 0.0003118, -0.0001464, 0.0017307, 0.1851489, + 0.1931407, 0.2057719, -0.9560905, -0.4433922, 1.1720459, + 0.3598858, 0.0092493, -0.0018751, 0.0020672, 0.0726445, + 0.0662618, -0.1081430, -0.1802547, -0.0888698, 0.3701479, + 0.5737241, 0.2386444, 0.0011494, -0.0793836, -0.0689624, + 0.2977056, 0.2259587, 0.1180749, -1.3257672, 1.1897745, + 0.2430628, 0.0059449, -0.0003658, 0.0001010, -0.0000408, + -0.0007074, -0.0671632, -0.0793745, -0.1015169, 0.4142291, + 0.1641555, -0.5438365, -0.3508431, 0.9098035, 0.3360113, + -0.0008679, 0.0320888, 0.0267751, -0.1172269, -0.0944222, + -0.0790656, 0.6209382, -0.4689246, -0.6005327, 0.8520441, + 0.5216925, 0.0024821, -0.0005842, 0.0001551, -0.0083004, + -0.0071409, 0.0309572, 0.0242500, 0.0235910, -0.1679155, + 0.1202830, 0.1874570, -0.2581941, -0.2551460, 0.5606967, + 0.5601529}, std::vector{5, 5, 4}, std::vector{5, 5, 0}), SlaterTypeAtomicShell( 3, std::vector{23.482851, 13.966058, 9.123084, 6.021852, 3.920505, 2.515460}, std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{0.0224768}, - {0.2342310}, - {0.4001271}, - {0.3529661}, - {0.1452384}, - {0.0142784}}, + std::vector{ + 0.0563746, 0.9407545, 0.0041240, 0.0022443, -0.0017492, + 0.0013089, -0.0007912, 0.0002976, -0.0002311, 0.0000761, + -0.0000379, 0.0000073, -0.0000035, -0.0088709, -0.7656930, + -0.2512816, -0.0170537, 0.0090132, -0.0025931, 0.0010549, + -0.0002184, 0.0000360, -0.0000145, 0.0192155, 0.5523440, + 0.4415082, 0.0672031, -0.0142263, 0.0056715, -0.0013207, + 0.0004539, -0.0001242, 0.0224768, 0.2342310, 0.4001271, + 0.3529661, 0.1452384, 0.0142784, 0.0179315, -0.3641739, + -0.2476125, 1.1346802, 0.1254240, 0.0085821, -0.0024650, + 0.0000847, -0.0001547, 0.0000671, -0.0000283, 0.0000055, + -0.0000026, -0.0030309, -0.3865866, -0.2747749, -0.1065712, + 1.1323161, 0.2171661, -0.0127777, 0.0032033, -0.0004092, + 0.0001284, -0.0082510, -0.2789670, -0.2479188, 0.3360111, + 0.6086477, 0.2234136, 0.0094148, -0.0005802, 0.0001644, + -0.0060883, 0.1680118, 0.1318742, -0.5862267, -0.4322737, + 0.3903929, 0.9939518, 0.0408103, -0.0198406, 0.0040284, + -0.0018574, 0.0003118, -0.0001464, 0.0017307, 0.1851489, + 0.1931407, 0.2057719, -0.9560905, -0.4433922, 1.1720459, + 0.3598858, 0.0092493, -0.0018751, 0.0020672, 0.0726445, + 0.0662618, -0.1081430, -0.1802547, -0.0888698, 0.3701479, + 0.5737241, 0.2386444, 0.0011494, -0.0793836, -0.0689624, + 0.2977056, 0.2259587, 0.1180749, -1.3257672, 1.1897745, + 0.2430628, 0.0059449, -0.0003658, 0.0001010, -0.0000408, + -0.0007074, -0.0671632, -0.0793745, -0.1015169, 0.4142291, + 0.1641555, -0.5438365, -0.3508431, 0.9098035, 0.3360113, + -0.0008679, 0.0320888, 0.0267751, -0.1172269, -0.0944222, + -0.0790656, 0.6209382, -0.4689246, -0.6005327, 0.8520441, + 0.5216925, 0.0024821, -0.0005842, 0.0001551, -0.0083004, + -0.0071409, 0.0309572, 0.0242500, 0.0235910, -0.1679155, + 0.1202830, 0.1874570, -0.2581941, -0.2551460, 0.5606967, + 0.5601529}, std::vector{7}, std::vector{7})})}, {75, SlaterTypeAtom( @@ -1831,33 +3100,38 @@ static const std::map k00heavy{ 1.244577, .807746}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.0608749, .0192109, -.0064404, .0012762, -.0009445, - .0001750}, - {.9367511, -.3665220, .1690527, -.0801299, .0328811, - -.0084767}, - {.0034534, -.2481520, .1328665, -.0696831, .0274705, - -.0072893}, - {.0023651, 1.1399561, -.5909589, .3010568, -.1203448, - .0316391}, - {-.0018646, .1219206, -.4403300, .2312138, -.0980775, - .0251350}, - {.0014001, .0074216, .4040010, .1045431, -.0743190, - .0222123}, - {-.0008264, -.0019718, .9915362, -1.3244010, .6301334, - -.1697214}, - {.0003256, -.0000052, .0410669, 1.2274202, -.4796200, - .1209492}, - {-.0002623, -.0000924, -.0208435, .2074168, -.6433998, - .2037938}, - {.0000883, .0000505, .0043834, .0071896, .8367429, - -.2580699}, - {-.0000405, -.0000182, -.0018423, -.0004726, .5769620, - -.2655703}, - {.0000073, .0000034, .0002864, .0001308, .0031160, - .5556794}, - {-.0000035, -.0000016, -.0001334, -.0000543, -.0007880, - .5641748}}, + std::vector{ + .0608749, .9367511, .0034534, .0023651, -.0018646, + .0014001, -.0008264, .0003256, -.0002623, .0000883, + -.0000405, .0000073, -.0000035, .0087133, .7667356, + .2501406, .0167272, -.0086089, .0025370, -.0010798, + .0002179, -.0000341, .0000138, .0154979, .5364331, + .4555213, .0756556, -.0169360, .0064777, -.0014048, + .0004941, -.0001329, .0212201, .2202679, .3761031, + .3647516, .1610614, .0176338, .0192109, -.3665220, + -.2481520, 1.1399561, .1219206, .0074216, -.0019718, + -.0000052, -.0000924, .0000505, -.0000182, .0000034, + -.0000016, -.0029910, -.3877729, -.2774777, -.1104203, + 1.1371397, .2211445, -.0152577, .0035462, -.0004565, + .0001373, -.0066257, -.2724478, -.2581266, .3004991, + .5999957, .2622232, .0120350, -.0011158, .0001970, + -.0064404, .1690527, .1328665, -.5909589, -.4403300, + .4040010, .9915362, .0410669, -.0208435, .0043834, + -.0018423, .0002864, -.0001334, .0016831, .1866740, + .1943937, .2026724, -.9504868, -.4736898, 1.1779038, + .3778104, .0098565, -.0019205, .0017658, .0744329, + .0728879, -.1042631, -.1833925, -.1152684, .3770492, + .5791345, .2292808, .0012762, -.0801299, -.0696831, + .3010568, .2312138, .1045431, -1.3244010, 1.2274202, + .2074168, .0071896, -.0004726, .0001308, -.0000543, + -.0006958, -.0690519, -.0817402, -.1032476, .4231178, + .1743824, -.5488668, -.3813638, .9217272, .3380931, + -.0009445, .0328811, .0274705, -.1203448, -.0980775, + -.0743190, .6301334, -.4796200, -.6433998, .8367429, + .5769620, .0031160, -.0007880, .0001750, -.0084767, + -.0072893, .0316391, .0251350, .0222123, -.1697214, + .1209492, .2037938, -.2580699, -.2655703, .5556794, + .5641748}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1866,17 +3140,38 @@ static const std::map k00heavy{ 19.862335, 13.806206, 9.729731, 8.070798, 3.490619, 2.324200}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {.0087133, -.0029910, .0016831, -.0006958}, - {.7667356, -.3877729, .1866740, -.0690519}, - {.2501406, -.2774777, .1943937, -.0817402}, - {.0167272, -.1104203, .2026724, -.1032476}, - {-.0086089, 1.1371397, -.9504868, .4231178}, - {.0025370, .2211445, -.4736898, .1743824}, - {-.0010798, -.0152577, 1.1779038, -.5488668}, - {.0002179, .0035462, .3778104, -.3813638}, - {-.0000341, -.0004565, .0098565, .9217272}, - {.0000138, .0001373, -.0019205, .3380931}}, + std::vector{ + .0608749, .9367511, .0034534, .0023651, -.0018646, + .0014001, -.0008264, .0003256, -.0002623, .0000883, + -.0000405, .0000073, -.0000035, .0087133, .7667356, + .2501406, .0167272, -.0086089, .0025370, -.0010798, + .0002179, -.0000341, .0000138, .0154979, .5364331, + .4555213, .0756556, -.0169360, .0064777, -.0014048, + .0004941, -.0001329, .0212201, .2202679, .3761031, + .3647516, .1610614, .0176338, .0192109, -.3665220, + -.2481520, 1.1399561, .1219206, .0074216, -.0019718, + -.0000052, -.0000924, .0000505, -.0000182, .0000034, + -.0000016, -.0029910, -.3877729, -.2774777, -.1104203, + 1.1371397, .2211445, -.0152577, .0035462, -.0004565, + .0001373, -.0066257, -.2724478, -.2581266, .3004991, + .5999957, .2622232, .0120350, -.0011158, .0001970, + -.0064404, .1690527, .1328665, -.5909589, -.4403300, + .4040010, .9915362, .0410669, -.0208435, .0043834, + -.0018423, .0002864, -.0001334, .0016831, .1866740, + .1943937, .2026724, -.9504868, -.4736898, 1.1779038, + .3778104, .0098565, -.0019205, .0017658, .0744329, + .0728879, -.1042631, -.1833925, -.1152684, .3770492, + .5791345, .2292808, .0012762, -.0801299, -.0696831, + .3010568, .2312138, .1045431, -1.3244010, 1.2274202, + .2074168, .0071896, -.0004726, .0001308, -.0000543, + -.0006958, -.0690519, -.0817402, -.1032476, .4231178, + .1743824, -.5488668, -.3813638, .9217272, .3380931, + -.0009445, .0328811, .0274705, -.1203448, -.0980775, + -.0743190, .6301334, -.4796200, -.6433998, .8367429, + .5769620, .0031160, -.0007880, .0001750, -.0084767, + -.0072893, .0316391, .0251350, .0222123, -.1697214, + .1209492, .2037938, -.2580699, -.2655703, .5556794, + .5641748}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1884,29 +3179,77 @@ static const std::map k00heavy{ 9.341177, 6.767067, 4.115949, 2.531393, 1.525586}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0154979, -.0066257, .0017658}, - {.5364331, -.2724478, .0744329}, - {.4555213, -.2581266, .0728879}, - {.0756556, .3004991, -.1042631}, - {-.0169360, .5999957, -.1833925}, - {.0064777, .2622232, -.1152684}, - {-.0014048, .0120350, .3770492}, - {.0004941, -.0011158, .5791345}, - {-.0001329, .0001970, .2292808}}, + std::vector{ + .0608749, .9367511, .0034534, .0023651, -.0018646, + .0014001, -.0008264, .0003256, -.0002623, .0000883, + -.0000405, .0000073, -.0000035, .0087133, .7667356, + .2501406, .0167272, -.0086089, .0025370, -.0010798, + .0002179, -.0000341, .0000138, .0154979, .5364331, + .4555213, .0756556, -.0169360, .0064777, -.0014048, + .0004941, -.0001329, .0212201, .2202679, .3761031, + .3647516, .1610614, .0176338, .0192109, -.3665220, + -.2481520, 1.1399561, .1219206, .0074216, -.0019718, + -.0000052, -.0000924, .0000505, -.0000182, .0000034, + -.0000016, -.0029910, -.3877729, -.2774777, -.1104203, + 1.1371397, .2211445, -.0152577, .0035462, -.0004565, + .0001373, -.0066257, -.2724478, -.2581266, .3004991, + .5999957, .2622232, .0120350, -.0011158, .0001970, + -.0064404, .1690527, .1328665, -.5909589, -.4403300, + .4040010, .9915362, .0410669, -.0208435, .0043834, + -.0018423, .0002864, -.0001334, .0016831, .1866740, + .1943937, .2026724, -.9504868, -.4736898, 1.1779038, + .3778104, .0098565, -.0019205, .0017658, .0744329, + .0728879, -.1042631, -.1833925, -.1152684, .3770492, + .5791345, .2292808, .0012762, -.0801299, -.0696831, + .3010568, .2312138, .1045431, -1.3244010, 1.2274202, + .2074168, .0071896, -.0004726, .0001308, -.0000543, + -.0006958, -.0690519, -.0817402, -.1032476, .4231178, + .1743824, -.5488668, -.3813638, .9217272, .3380931, + -.0009445, .0328811, .0274705, -.1203448, -.0980775, + -.0743190, .6301334, -.4796200, -.6433998, .8367429, + .5769620, .0031160, -.0007880, .0001750, -.0084767, + -.0072893, .0316391, .0251350, .0222123, -.1697214, + .1209492, .2037938, -.2580699, -.2655703, .5556794, + .5641748}, std::vector{5, 5, 5}, std::vector{5, 5, 0}), - SlaterTypeAtomicShell(3, - std::vector{24.113043, 14.483275, - 9.678188, 6.537670, - 4.313282, 2.781860}, - std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{.0212201}, - {.2202679}, - {.3761031}, - {.3647516}, - {.1610614}, - {.0176338}}, - std::vector{7}, std::vector{7})})}, + SlaterTypeAtomicShell( + 3, + std::vector{24.113043, 14.483275, 9.678188, 6.537670, + 4.313282, 2.781860}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector{ + .0608749, .9367511, .0034534, .0023651, -.0018646, + .0014001, -.0008264, .0003256, -.0002623, .0000883, + -.0000405, .0000073, -.0000035, .0087133, .7667356, + .2501406, .0167272, -.0086089, .0025370, -.0010798, + .0002179, -.0000341, .0000138, .0154979, .5364331, + .4555213, .0756556, -.0169360, .0064777, -.0014048, + .0004941, -.0001329, .0212201, .2202679, .3761031, + .3647516, .1610614, .0176338, .0192109, -.3665220, + -.2481520, 1.1399561, .1219206, .0074216, -.0019718, + -.0000052, -.0000924, .0000505, -.0000182, .0000034, + -.0000016, -.0029910, -.3877729, -.2774777, -.1104203, + 1.1371397, .2211445, -.0152577, .0035462, -.0004565, + .0001373, -.0066257, -.2724478, -.2581266, .3004991, + .5999957, .2622232, .0120350, -.0011158, .0001970, + -.0064404, .1690527, .1328665, -.5909589, -.4403300, + .4040010, .9915362, .0410669, -.0208435, .0043834, + -.0018423, .0002864, -.0001334, .0016831, .1866740, + .1943937, .2026724, -.9504868, -.4736898, 1.1779038, + .3778104, .0098565, -.0019205, .0017658, .0744329, + .0728879, -.1042631, -.1833925, -.1152684, .3770492, + .5791345, .2292808, .0012762, -.0801299, -.0696831, + .3010568, .2312138, .1045431, -1.3244010, 1.2274202, + .2074168, .0071896, -.0004726, .0001308, -.0000543, + -.0006958, -.0690519, -.0817402, -.1032476, .4231178, + .1743824, -.5488668, -.3813638, .9217272, .3380931, + -.0009445, .0328811, .0274705, -.1203448, -.0980775, + -.0743190, .6301334, -.4796200, -.6433998, .8367429, + .5769620, .0031160, -.0007880, .0001750, -.0084767, + -.0072893, .0316391, .0251350, .0222123, -.1697214, + .1209492, .2037938, -.2580699, -.2655703, .5556794, + .5641748}, + std::vector{7}, std::vector{7})})}, {76, SlaterTypeAtom( 76, @@ -1926,33 +3269,38 @@ static const std::map k00heavy{ 1.290204, .828961}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.0560322, .0182442, -.0061114, .0013047, -.0009591, - .0001916}, - {.9411707, -.3649413, .1687129, -.0804974, .0334977, - -.0086843}, - {.0040197, -.2485958, .1329852, -.0697031, .0278678, - -.0074008}, - {.0022058, 1.1423518, -.5923818, .3022726, -.1225459, - .0322926}, - {-.0017615, .1183385, -.4409395, .2342012, -.1010020, - .0260813}, - {.0013422, .0080215, .4082128, .1060591, -.0764847, - .0227584}, - {-.0008061, -.0022939, .9886494, -1.3352689, .6450788, - -.1742512}, - {.0003351, .0000781, .0431779, 1.2510503, -.4725326, - .1166296}, - {-.0002764, -.0001594, -.0230068, .1858637, -.6945430, - .2249225}, - {.0000907, .0000716, .0047499, .0092924, .8479381, - -.2687433}, - {-.0000397, -.0000260, -.0019029, -.0008707, .5964143, - -.2689985}, - {.0000069, .0000047, .0002848, .0001859, .0033887, - .5538469}, - {-.0000033, -.0000022, -.0001303, -.0000771, -.0008317, - .5677691}}, + std::vector{ + .0560322, .9411707, .0040197, .0022058, -.0017615, + .0013422, -.0008061, .0003351, -.0002764, .0000907, + -.0000397, .0000069, -.0000033, .0085965, .7673270, + .2493593, .0166413, -.0083861, .0025608, -.0011390, + .0002232, -.0000330, .0000136, .0147734, .5332993, + .4571810, .0779981, -.0174478, .0066873, -.0014442, + .0004824, -.0001297, .0213856, .2266958, .3843619, + .3600703, .1479496, .0132543, .0182442, -.3649413, + -.2485958, 1.1423518, .1183385, .0080215, -.0022939, + .0000781, -.0001594, .0000716, -.0000260, .0000047, + -.0000022, -.0029679, -.3887157, -.2799362, -.1137471, + 1.1411105, .2254400, -.0181768, .0039013, -.0005007, + .0001449, -.0063355, -.2727412, -.2619103, .2909107, + .6086471, .2626230, .0118827, -.0008396, .0002420, + -.0061114, .1687129, .1329852, -.5923818, -.4409395, + .4082128, .9886494, .0431779, -.0230068, .0047499, + -.0019029, .0002848, -.0001303, .0016421, .1881006, + .1951698, .1984445, -.9426703, -.5088358, 1.1866300, + .3972597, .0104369, -.0019585, .0017451, .0774501, + .0768707, -.1055065, -.1940807, -.1257365, .4032371, + .5725606, .2204363, .0013047, -.0804974, -.0697031, + .3022726, .2342012, .1060591, -1.3352689, 1.2510503, + .1858637, .0092924, -.0008707, .0001859, -.0000771, + -.0006856, -.0709106, -.0837720, -.1039109, .4298548, + .1874653, -.5547657, -.4125104, .9402133, .3331557, + -.0009591, .0334977, .0278678, -.1225459, -.1010020, + -.0764847, .6450788, -.4725326, -.6945430, .8479381, + .5964143, .0033887, -.0008317, .0001916, -.0086843, + -.0074008, .0322926, .0260813, .0227584, -.1742512, + .1166296, .2249225, -.2687433, -.2689985, .5538469, + .5677691}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1961,17 +3309,38 @@ static const std::map k00heavy{ 20.211146, 14.001487, 10.007660, 8.311499, 3.613318, 2.404538}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {.0085965, -.0029679, .0016421, -.0006856}, - {.7673270, -.3887157, .1881006, -.0709106}, - {.2493593, -.2799362, .1951698, -.0837720}, - {.0166413, -.1137471, .1984445, -.1039109}, - {-.0083861, 1.1411105, -.9426703, .4298548}, - {.0025608, .2254400, -.5088358, .1874653}, - {-.0011390, -.0181768, 1.1866300, -.5547657}, - {.0002232, .0039013, .3972597, -.4125104}, - {-.0000330, -.0005007, .0104369, .9402133}, - {.0000136, .0001449, -.0019585, .3331557}}, + std::vector{ + .0560322, .9411707, .0040197, .0022058, -.0017615, + .0013422, -.0008061, .0003351, -.0002764, .0000907, + -.0000397, .0000069, -.0000033, .0085965, .7673270, + .2493593, .0166413, -.0083861, .0025608, -.0011390, + .0002232, -.0000330, .0000136, .0147734, .5332993, + .4571810, .0779981, -.0174478, .0066873, -.0014442, + .0004824, -.0001297, .0213856, .2266958, .3843619, + .3600703, .1479496, .0132543, .0182442, -.3649413, + -.2485958, 1.1423518, .1183385, .0080215, -.0022939, + .0000781, -.0001594, .0000716, -.0000260, .0000047, + -.0000022, -.0029679, -.3887157, -.2799362, -.1137471, + 1.1411105, .2254400, -.0181768, .0039013, -.0005007, + .0001449, -.0063355, -.2727412, -.2619103, .2909107, + .6086471, .2626230, .0118827, -.0008396, .0002420, + -.0061114, .1687129, .1329852, -.5923818, -.4409395, + .4082128, .9886494, .0431779, -.0230068, .0047499, + -.0019029, .0002848, -.0001303, .0016421, .1881006, + .1951698, .1984445, -.9426703, -.5088358, 1.1866300, + .3972597, .0104369, -.0019585, .0017451, .0774501, + .0768707, -.1055065, -.1940807, -.1257365, .4032371, + .5725606, .2204363, .0013047, -.0804974, -.0697031, + .3022726, .2342012, .1060591, -1.3352689, 1.2510503, + .1858637, .0092924, -.0008707, .0001859, -.0000771, + -.0006856, -.0709106, -.0837720, -.1039109, .4298548, + .1874653, -.5547657, -.4125104, .9402133, .3331557, + -.0009591, .0334977, .0278678, -.1225459, -.1010020, + -.0764847, .6450788, -.4725326, -.6945430, .8479381, + .5964143, .0033887, -.0008317, .0001916, -.0086843, + -.0074008, .0322926, .0260813, .0227584, -.1742512, + .1166296, .2249225, -.2687433, -.2689985, .5538469, + .5677691}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1979,29 +3348,77 @@ static const std::map k00heavy{ 9.576954, 6.964384, 4.270338, 2.617713, 1.568701}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0147734, -.0063355, .0017451}, - {.5332993, -.2727412, .0774501}, - {.4571810, -.2619103, .0768707}, - {.0779981, .2909107, -.1055065}, - {-.0174478, .6086471, -.1940807}, - {.0066873, .2626230, -.1257365}, - {-.0014442, .0118827, .4032371}, - {.0004824, -.0008396, .5725606}, - {-.0001297, .0002420, .2204363}}, + std::vector{ + .0560322, .9411707, .0040197, .0022058, -.0017615, + .0013422, -.0008061, .0003351, -.0002764, .0000907, + -.0000397, .0000069, -.0000033, .0085965, .7673270, + .2493593, .0166413, -.0083861, .0025608, -.0011390, + .0002232, -.0000330, .0000136, .0147734, .5332993, + .4571810, .0779981, -.0174478, .0066873, -.0014442, + .0004824, -.0001297, .0213856, .2266958, .3843619, + .3600703, .1479496, .0132543, .0182442, -.3649413, + -.2485958, 1.1423518, .1183385, .0080215, -.0022939, + .0000781, -.0001594, .0000716, -.0000260, .0000047, + -.0000022, -.0029679, -.3887157, -.2799362, -.1137471, + 1.1411105, .2254400, -.0181768, .0039013, -.0005007, + .0001449, -.0063355, -.2727412, -.2619103, .2909107, + .6086471, .2626230, .0118827, -.0008396, .0002420, + -.0061114, .1687129, .1329852, -.5923818, -.4409395, + .4082128, .9886494, .0431779, -.0230068, .0047499, + -.0019029, .0002848, -.0001303, .0016421, .1881006, + .1951698, .1984445, -.9426703, -.5088358, 1.1866300, + .3972597, .0104369, -.0019585, .0017451, .0774501, + .0768707, -.1055065, -.1940807, -.1257365, .4032371, + .5725606, .2204363, .0013047, -.0804974, -.0697031, + .3022726, .2342012, .1060591, -1.3352689, 1.2510503, + .1858637, .0092924, -.0008707, .0001859, -.0000771, + -.0006856, -.0709106, -.0837720, -.1039109, .4298548, + .1874653, -.5547657, -.4125104, .9402133, .3331557, + -.0009591, .0334977, .0278678, -.1225459, -.1010020, + -.0764847, .6450788, -.4725326, -.6945430, .8479381, + .5964143, .0033887, -.0008317, .0001916, -.0086843, + -.0074008, .0322926, .0260813, .0227584, -.1742512, + .1166296, .2249225, -.2687433, -.2689985, .5538469, + .5677691}, std::vector{5, 5, 5}, std::vector{5, 5, 1}), - SlaterTypeAtomicShell(3, - std::vector{24.530200, 14.751454, - 9.837503, 6.692180, - 4.453285, 2.851061}, - std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{.0213856}, - {.2266958}, - {.3843619}, - {.3600703}, - {.1479496}, - {.0132543}}, - std::vector{7}, std::vector{7})})}, + SlaterTypeAtomicShell( + 3, + std::vector{24.530200, 14.751454, 9.837503, 6.692180, + 4.453285, 2.851061}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector{ + .0560322, .9411707, .0040197, .0022058, -.0017615, + .0013422, -.0008061, .0003351, -.0002764, .0000907, + -.0000397, .0000069, -.0000033, .0085965, .7673270, + .2493593, .0166413, -.0083861, .0025608, -.0011390, + .0002232, -.0000330, .0000136, .0147734, .5332993, + .4571810, .0779981, -.0174478, .0066873, -.0014442, + .0004824, -.0001297, .0213856, .2266958, .3843619, + .3600703, .1479496, .0132543, .0182442, -.3649413, + -.2485958, 1.1423518, .1183385, .0080215, -.0022939, + .0000781, -.0001594, .0000716, -.0000260, .0000047, + -.0000022, -.0029679, -.3887157, -.2799362, -.1137471, + 1.1411105, .2254400, -.0181768, .0039013, -.0005007, + .0001449, -.0063355, -.2727412, -.2619103, .2909107, + .6086471, .2626230, .0118827, -.0008396, .0002420, + -.0061114, .1687129, .1329852, -.5923818, -.4409395, + .4082128, .9886494, .0431779, -.0230068, .0047499, + -.0019029, .0002848, -.0001303, .0016421, .1881006, + .1951698, .1984445, -.9426703, -.5088358, 1.1866300, + .3972597, .0104369, -.0019585, .0017451, .0774501, + .0768707, -.1055065, -.1940807, -.1257365, .4032371, + .5725606, .2204363, .0013047, -.0804974, -.0697031, + .3022726, .2342012, .1060591, -1.3352689, 1.2510503, + .1858637, .0092924, -.0008707, .0001859, -.0000771, + -.0006856, -.0709106, -.0837720, -.1039109, .4298548, + .1874653, -.5547657, -.4125104, .9402133, .3331557, + -.0009591, .0334977, .0278678, -.1225459, -.1010020, + -.0764847, .6450788, -.4725326, -.6945430, .8479381, + .5964143, .0033887, -.0008317, .0001916, -.0086843, + -.0074008, .0322926, .0260813, .0227584, -.1742512, + .1166296, .2249225, -.2687433, -.2689985, .5538469, + .5677691}, + std::vector{7}, std::vector{7})})}, {77, SlaterTypeAtom( 77, @@ -2021,52 +3438,78 @@ static const std::map k00heavy{ 1.331963, 0.847928}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0575478, 0.0188356, -0.0062462, 0.0014064, -0.0010843, - 0.0002313}, - {0.9398472, -0.3660565, 0.1692949, -0.0811286, 0.0342940, - -0.0088831}, - {0.0037623, -0.2491259, 0.1337239, -0.0702059, 0.0283241, - -0.0074879}, - {0.0022281, 1.1461907, -0.5958096, 0.3048080, -0.1249572, - 0.0328172}, - {-0.0017968, 0.1154383, -0.4463345, 0.2390473, -0.1051792, - 0.0271978}, - {0.0013880, 0.0074219, 0.4224641, 0.0973735, -0.0719112, - 0.0213428}, - {-0.0008335, -0.0020932, 0.9817089, -1.3393999, 0.6537300, - -0.1760109}, - {0.0003797, 0.0000516, 0.0456034, 1.2621349, -0.4328908, - 0.1012082}, - {-0.0003174, -0.0001412, -0.0253761, 0.1770200, -0.7636726, - 0.2503733}, - {0.0000943, 0.0000634, 0.0046183, 0.0124722, 0.8523744, - -0.2752393}, - {-0.0000405, -0.0000219, -0.0018146, -0.0015888, 0.6094617, - -0.2685050}, - {0.0000069, 0.0000038, 0.0002607, 0.0002723, 0.0037408, - 0.5479532}, - {-0.0000032, -0.0000018, -0.0001175, -0.0001132, - -0.0009311, 0.5742112}}, + std::vector{ + 0.0575478, 0.9398472, 0.0037623, 0.0022281, -0.0017968, + 0.0013880, -0.0008335, 0.0003797, -0.0003174, 0.0000943, + -0.0000405, 0.0000069, -0.0000032, 0.0081514, 0.7648176, + 0.2521346, 0.0164528, -0.0077627, 0.0025114, -0.0012187, + 0.0002196, -0.0000299, 0.0000125, 0.0138156, 0.5303204, + 0.4595620, 0.0795686, -0.0178901, 0.0071068, -0.0016453, + 0.0005016, -0.0001317, 0.0221288, 0.2421892, 0.4144238, + 0.3445352, 0.1168838, 0.0071534, 0.0188356, -0.3660565, + -0.2491259, 1.1461907, 0.1154383, 0.0074219, -0.0020932, + 0.0000516, -0.0001412, 0.0000634, -0.0000219, 0.0000038, + -0.0000018, -0.0028196, -0.3879687, -0.2802834, -0.1084036, + 1.1435486, 0.2224297, -0.0246838, 0.0045298, -0.0005710, + 0.0001600, -0.0059367, -0.2730441, -0.2660764, 0.2879990, + 0.6260528, 0.2484066, 0.0110728, -0.0003291, 0.0002058, + -0.0062462, 0.1692949, 0.1337239, -0.5958096, -0.4463345, + 0.4224641, 0.9817089, 0.0456034, -0.0253761, 0.0046183, + -0.0018146, 0.0002607, -0.0001175, 0.0015418, 0.1886968, + 0.1941492, 0.1892031, -0.9405451, -0.5539556, 1.2171566, + 0.4181399, 0.0110103, -0.0019747, 0.0016946, 0.0802993, + 0.0810360, -0.1091198, -0.2059996, -0.1372111, 0.4154586, + 0.5746340, 0.2194030, 0.0014064, -0.0811286, -0.0702059, + 0.3048080, 0.2390473, 0.0973735, -1.3393999, 1.2621349, + 0.1770200, 0.0124722, -0.0015888, 0.0002723, -0.0001132, + -0.0006495, -0.0723548, -0.0845182, -0.1010856, 0.4359814, + 0.2049897, -0.5678673, -0.4443678, 0.9524221, 0.3342233, + -0.0010843, 0.0342940, 0.0283241, -0.1249572, -0.1051792, + -0.0719112, 0.6537300, -0.4328908, -0.7636726, 0.8523744, + 0.6094617, 0.0037408, -0.0009311, 0.0002313, -0.0088831, + -0.0074879, 0.0328172, 0.0271978, 0.0213428, -0.1760109, + 0.1012082, 0.2503733, -0.2752393, -0.2685050, 0.5479532, + 0.5742112}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{70.152737, 40.345105, 35.784105, 28.613630, - 20.480824, 14.033605, - 10.321772, 8.552420, 3.740117, 2.489419}, + 20.480824, 14.033605, 10.321772, 8.552420, + 3.740117, 2.489419}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {0.0081514, -0.0028196, 0.0015418, -0.0006495}, - {0.7648176, -0.3879687, 0.1886968, -0.0723548}, - {0.2521346, -0.2802834, 0.1941492, -0.0845182}, - {0.0164528, -0.1084036, 0.1892031, -0.1010856}, - {-0.0077627, 1.1435486, -0.9405451, 0.4359814}, - {0.0025114, 0.2224297, -0.5539556, 0.2049897}, - {-0.0012187, -0.0246838, 1.2171566, -0.5678673}, - {0.0002196, 0.0045298, 0.4181399, -0.4443678}, - {-0.0000299, -0.0005710, 0.0110103, 0.9524221}, - {0.0000125, 0.0001600, -0.0019747, 0.3342233}}, + std::vector{ + 0.0575478, 0.9398472, 0.0037623, 0.0022281, -0.0017968, + 0.0013880, -0.0008335, 0.0003797, -0.0003174, 0.0000943, + -0.0000405, 0.0000069, -0.0000032, 0.0081514, 0.7648176, + 0.2521346, 0.0164528, -0.0077627, 0.0025114, -0.0012187, + 0.0002196, -0.0000299, 0.0000125, 0.0138156, 0.5303204, + 0.4595620, 0.0795686, -0.0178901, 0.0071068, -0.0016453, + 0.0005016, -0.0001317, 0.0221288, 0.2421892, 0.4144238, + 0.3445352, 0.1168838, 0.0071534, 0.0188356, -0.3660565, + -0.2491259, 1.1461907, 0.1154383, 0.0074219, -0.0020932, + 0.0000516, -0.0001412, 0.0000634, -0.0000219, 0.0000038, + -0.0000018, -0.0028196, -0.3879687, -0.2802834, -0.1084036, + 1.1435486, 0.2224297, -0.0246838, 0.0045298, -0.0005710, + 0.0001600, -0.0059367, -0.2730441, -0.2660764, 0.2879990, + 0.6260528, 0.2484066, 0.0110728, -0.0003291, 0.0002058, + -0.0062462, 0.1692949, 0.1337239, -0.5958096, -0.4463345, + 0.4224641, 0.9817089, 0.0456034, -0.0253761, 0.0046183, + -0.0018146, 0.0002607, -0.0001175, 0.0015418, 0.1886968, + 0.1941492, 0.1892031, -0.9405451, -0.5539556, 1.2171566, + 0.4181399, 0.0110103, -0.0019747, 0.0016946, 0.0802993, + 0.0810360, -0.1091198, -0.2059996, -0.1372111, 0.4154586, + 0.5746340, 0.2194030, 0.0014064, -0.0811286, -0.0702059, + 0.3048080, 0.2390473, 0.0973735, -1.3393999, 1.2621349, + 0.1770200, 0.0124722, -0.0015888, 0.0002723, -0.0001132, + -0.0006495, -0.0723548, -0.0845182, -0.1010856, 0.4359814, + 0.2049897, -0.5678673, -0.4443678, 0.9524221, 0.3342233, + -0.0010843, 0.0342940, 0.0283241, -0.1249572, -0.1051792, + -0.0719112, 0.6537300, -0.4328908, -0.7636726, 0.8523744, + 0.6094617, 0.0037408, -0.0009311, 0.0002313, -0.0088831, + -0.0074879, 0.0328172, 0.0271978, 0.0213428, -0.1760109, + 0.1012082, 0.2503733, -0.2752393, -0.2685050, 0.5479532, + 0.5742112}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2074,28 +3517,76 @@ static const std::map k00heavy{ 9.750244, 7.096141, 4.480287, 2.743124, 1.639544}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {0.0138156, -0.0059367, 0.0016946}, - {0.5303204, -0.2730441, 0.0802993}, - {0.4595620, -0.2660764, 0.0810360}, - {0.0795686, 0.2879990, -0.1091198}, - {-0.0178901, 0.6260528, -0.2059996}, - {0.0071068, 0.2484066, -0.1372111}, - {-0.0016453, 0.0110728, 0.4154586}, - {0.0005016, -0.0003291, 0.5746340}, - {-0.0001317, 0.0002058, 0.2194030}}, + std::vector{ + 0.0575478, 0.9398472, 0.0037623, 0.0022281, -0.0017968, + 0.0013880, -0.0008335, 0.0003797, -0.0003174, 0.0000943, + -0.0000405, 0.0000069, -0.0000032, 0.0081514, 0.7648176, + 0.2521346, 0.0164528, -0.0077627, 0.0025114, -0.0012187, + 0.0002196, -0.0000299, 0.0000125, 0.0138156, 0.5303204, + 0.4595620, 0.0795686, -0.0178901, 0.0071068, -0.0016453, + 0.0005016, -0.0001317, 0.0221288, 0.2421892, 0.4144238, + 0.3445352, 0.1168838, 0.0071534, 0.0188356, -0.3660565, + -0.2491259, 1.1461907, 0.1154383, 0.0074219, -0.0020932, + 0.0000516, -0.0001412, 0.0000634, -0.0000219, 0.0000038, + -0.0000018, -0.0028196, -0.3879687, -0.2802834, -0.1084036, + 1.1435486, 0.2224297, -0.0246838, 0.0045298, -0.0005710, + 0.0001600, -0.0059367, -0.2730441, -0.2660764, 0.2879990, + 0.6260528, 0.2484066, 0.0110728, -0.0003291, 0.0002058, + -0.0062462, 0.1692949, 0.1337239, -0.5958096, -0.4463345, + 0.4224641, 0.9817089, 0.0456034, -0.0253761, 0.0046183, + -0.0018146, 0.0002607, -0.0001175, 0.0015418, 0.1886968, + 0.1941492, 0.1892031, -0.9405451, -0.5539556, 1.2171566, + 0.4181399, 0.0110103, -0.0019747, 0.0016946, 0.0802993, + 0.0810360, -0.1091198, -0.2059996, -0.1372111, 0.4154586, + 0.5746340, 0.2194030, 0.0014064, -0.0811286, -0.0702059, + 0.3048080, 0.2390473, 0.0973735, -1.3393999, 1.2621349, + 0.1770200, 0.0124722, -0.0015888, 0.0002723, -0.0001132, + -0.0006495, -0.0723548, -0.0845182, -0.1010856, 0.4359814, + 0.2049897, -0.5678673, -0.4443678, 0.9524221, 0.3342233, + -0.0010843, 0.0342940, 0.0283241, -0.1249572, -0.1051792, + -0.0719112, 0.6537300, -0.4328908, -0.7636726, 0.8523744, + 0.6094617, 0.0037408, -0.0009311, 0.0002313, -0.0088831, + -0.0074879, 0.0328172, 0.0271978, 0.0213428, -0.1760109, + 0.1012082, 0.2503733, -0.2752393, -0.2685050, 0.5479532, + 0.5742112}, std::vector{5, 5, 5}, std::vector{5, 5, 2}), SlaterTypeAtomicShell( 3, std::vector{24.853136, 14.911967, 9.790906, 6.623491, 4.425274, 2.775013}, std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{0.0221288}, - {0.2421892}, - {0.4144238}, - {0.3445352}, - {0.1168838}, - {0.0071534}}, + std::vector{ + 0.0575478, 0.9398472, 0.0037623, 0.0022281, -0.0017968, + 0.0013880, -0.0008335, 0.0003797, -0.0003174, 0.0000943, + -0.0000405, 0.0000069, -0.0000032, 0.0081514, 0.7648176, + 0.2521346, 0.0164528, -0.0077627, 0.0025114, -0.0012187, + 0.0002196, -0.0000299, 0.0000125, 0.0138156, 0.5303204, + 0.4595620, 0.0795686, -0.0178901, 0.0071068, -0.0016453, + 0.0005016, -0.0001317, 0.0221288, 0.2421892, 0.4144238, + 0.3445352, 0.1168838, 0.0071534, 0.0188356, -0.3660565, + -0.2491259, 1.1461907, 0.1154383, 0.0074219, -0.0020932, + 0.0000516, -0.0001412, 0.0000634, -0.0000219, 0.0000038, + -0.0000018, -0.0028196, -0.3879687, -0.2802834, -0.1084036, + 1.1435486, 0.2224297, -0.0246838, 0.0045298, -0.0005710, + 0.0001600, -0.0059367, -0.2730441, -0.2660764, 0.2879990, + 0.6260528, 0.2484066, 0.0110728, -0.0003291, 0.0002058, + -0.0062462, 0.1692949, 0.1337239, -0.5958096, -0.4463345, + 0.4224641, 0.9817089, 0.0456034, -0.0253761, 0.0046183, + -0.0018146, 0.0002607, -0.0001175, 0.0015418, 0.1886968, + 0.1941492, 0.1892031, -0.9405451, -0.5539556, 1.2171566, + 0.4181399, 0.0110103, -0.0019747, 0.0016946, 0.0802993, + 0.0810360, -0.1091198, -0.2059996, -0.1372111, 0.4154586, + 0.5746340, 0.2194030, 0.0014064, -0.0811286, -0.0702059, + 0.3048080, 0.2390473, 0.0973735, -1.3393999, 1.2621349, + 0.1770200, 0.0124722, -0.0015888, 0.0002723, -0.0001132, + -0.0006495, -0.0723548, -0.0845182, -0.1010856, 0.4359814, + 0.2049897, -0.5678673, -0.4443678, 0.9524221, 0.3342233, + -0.0010843, 0.0342940, 0.0283241, -0.1249572, -0.1051792, + -0.0719112, 0.6537300, -0.4328908, -0.7636726, 0.8523744, + 0.6094617, 0.0037408, -0.0009311, 0.0002313, -0.0088831, + -0.0074879, 0.0328172, 0.0271978, 0.0213428, -0.1760109, + 0.1012082, 0.2503733, -0.2752393, -0.2685050, 0.5479532, + 0.5742112}, std::vector{7}, std::vector{7})})}, {78, SlaterTypeAtom( @@ -2116,52 +3607,78 @@ static const std::map k00heavy{ 1.315052, 0.814405}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0564219, 0.0188347, -0.0061649, 0.0015119, -0.0011155, - 0.0003141}, - {0.9409199, -0.3661319, 0.1694500, -0.0816891, 0.0347209, - -0.0082844}, - {0.0038348, -0.2497546, 0.1344304, -0.0705321, 0.0286654, - -0.0066957}, - {0.0021731, 1.1499398, -0.5990768, 0.3069318, -0.1266740, - 0.0297998}, - {-0.0017725, 0.1121623, -0.4515767, 0.2450292, -0.1085978, - 0.0262673}, - {0.0013857, 0.0068843, 0.4440276, 0.0824652, -0.0658450, - 0.0156943}, - {-0.0008341, -0.0019294, 0.9679411, -1.3398353, 0.6587665, - -0.1581776}, - {0.0004007, 0.0000168, 0.0461103, 1.2784192, -0.4004553, - 0.0730283}, - {-0.0003332, -0.0001112, -0.0260532, 0.1657517, -0.8189454, - 0.2559009}, - {0.0000854, 0.0000508, 0.0039709, 0.0138817, 0.9091481, - -0.2880679}, - {-0.0000346, -0.0000154, -0.0014705, -0.0016521, 0.5691530, - -0.1989232}, - {0.0000060, 0.0000028, 0.0002134, 0.0002897, 0.0036314, - 0.4686110}, - {-0.0000027, -0.0000012, -0.0000959, -0.0001312, - -0.0011112, 0.6365237}}, + std::vector{ + 0.0564219, 0.9409199, 0.0038348, 0.0021731, -0.0017725, + 0.0013857, -0.0008341, 0.0004007, -0.0003332, 0.0000854, + -0.0000346, 0.0000060, -0.0000027, 0.0080028, 0.7649351, + 0.2518587, 0.0164634, -0.0075913, 0.0025906, -0.0013155, + 0.0002246, -0.0000282, 0.0000120, 0.0132242, 0.5249554, + 0.4609842, 0.0839452, -0.0173010, 0.0063002, -0.0012098, + 0.0003620, -0.0001024, 0.0216615, 0.2402114, 0.4073683, + 0.3475160, 0.1182301, 0.0072572, 0.0188347, -0.3661319, + -0.2497546, 1.1499398, 0.1121623, 0.0068843, -0.0019294, + 0.0000168, -0.0001112, 0.0000508, -0.0000154, 0.0000028, + -0.0000012, -0.0027812, -0.3886250, -0.2828016, -0.1118545, + 1.1462945, 0.2295579, -0.0293458, 0.0049111, -0.0006004, + 0.0001504, -0.0057286, -0.2719710, -0.2701972, 0.2564342, + 0.6251140, 0.2788872, 0.0119996, -0.0002754, 0.0004127, + -0.0061649, 0.1694500, 0.1344304, -0.5990768, -0.4515767, + 0.4440276, 0.9679411, 0.0461103, -0.0260532, 0.0039709, + -0.0014705, 0.0002134, -0.0000959, 0.0014955, 0.1899808, + 0.1947511, 0.1846430, -0.9299511, -0.6060208, 1.2340786, + 0.4443816, 0.0116953, -0.0017708, 0.0016021, 0.0798355, + 0.0817939, -0.0964965, -0.2107496, -0.1374803, 0.4537196, + 0.5480134, 0.2178775, 0.0015119, -0.0816891, -0.0705321, + 0.3069318, 0.2450292, 0.0824652, -1.3398353, 1.2784192, + 0.1657517, 0.0138817, -0.0016521, 0.0002897, -0.0001312, + -0.0006284, -0.0734491, -0.0855462, -0.1001655, 0.4365823, + 0.2217194, -0.5672633, -0.4753283, 0.9420593, 0.3567214, + -0.0011155, 0.0347209, 0.0286654, -0.1266740, -0.1085978, + -0.0658450, 0.6587665, -0.4004553, -0.8189454, 0.9091481, + 0.5691530, 0.0036314, -0.0011112, 0.0003141, -0.0082844, + -0.0066957, 0.0297998, 0.0262673, 0.0156943, -0.1581776, + 0.0730283, 0.2559009, -0.2880679, -0.1989232, 0.4686110, + 0.6365237}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 0}), SlaterTypeAtomicShell( 1, std::vector{71.132349, 40.899509, 36.308364, 29.162881, - 20.835297, 14.228098, - 10.647981, 8.812642, 3.881013, 2.545074}, + 20.835297, 14.228098, 10.647981, 8.812642, + 3.881013, 2.545074}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {0.0080028, -0.0027812, 0.0014955, -0.0006284}, - {0.7649351, -0.3886250, 0.1899808, -0.0734491}, - {0.2518587, -0.2828016, 0.1947511, -0.0855462}, - {0.0164634, -0.1118545, 0.1846430, -0.1001655}, - {-0.0075913, 1.1462945, -0.9299511, 0.4365823}, - {0.0025906, 0.2295579, -0.6060208, 0.2217194}, - {-0.0013155, -0.0293458, 1.2340786, -0.5672633}, - {0.0002246, 0.0049111, 0.4443816, -0.4753283}, - {-0.0000282, -0.0006004, 0.0116953, 0.9420593}, - {0.0000120, 0.0001504, -0.0017708, 0.3567214}}, + std::vector{ + 0.0564219, 0.9409199, 0.0038348, 0.0021731, -0.0017725, + 0.0013857, -0.0008341, 0.0004007, -0.0003332, 0.0000854, + -0.0000346, 0.0000060, -0.0000027, 0.0080028, 0.7649351, + 0.2518587, 0.0164634, -0.0075913, 0.0025906, -0.0013155, + 0.0002246, -0.0000282, 0.0000120, 0.0132242, 0.5249554, + 0.4609842, 0.0839452, -0.0173010, 0.0063002, -0.0012098, + 0.0003620, -0.0001024, 0.0216615, 0.2402114, 0.4073683, + 0.3475160, 0.1182301, 0.0072572, 0.0188347, -0.3661319, + -0.2497546, 1.1499398, 0.1121623, 0.0068843, -0.0019294, + 0.0000168, -0.0001112, 0.0000508, -0.0000154, 0.0000028, + -0.0000012, -0.0027812, -0.3886250, -0.2828016, -0.1118545, + 1.1462945, 0.2295579, -0.0293458, 0.0049111, -0.0006004, + 0.0001504, -0.0057286, -0.2719710, -0.2701972, 0.2564342, + 0.6251140, 0.2788872, 0.0119996, -0.0002754, 0.0004127, + -0.0061649, 0.1694500, 0.1344304, -0.5990768, -0.4515767, + 0.4440276, 0.9679411, 0.0461103, -0.0260532, 0.0039709, + -0.0014705, 0.0002134, -0.0000959, 0.0014955, 0.1899808, + 0.1947511, 0.1846430, -0.9299511, -0.6060208, 1.2340786, + 0.4443816, 0.0116953, -0.0017708, 0.0016021, 0.0798355, + 0.0817939, -0.0964965, -0.2107496, -0.1374803, 0.4537196, + 0.5480134, 0.2178775, 0.0015119, -0.0816891, -0.0705321, + 0.3069318, 0.2450292, 0.0824652, -1.3398353, 1.2784192, + 0.1657517, 0.0138817, -0.0016521, 0.0002897, -0.0001312, + -0.0006284, -0.0734491, -0.0855462, -0.1001655, 0.4365823, + 0.2217194, -0.5672633, -0.4753283, 0.9420593, 0.3567214, + -0.0011155, 0.0347209, 0.0286654, -0.1266740, -0.1085978, + -0.0658450, 0.6587665, -0.4004553, -0.8189454, 0.9091481, + 0.5691530, 0.0036314, -0.0011112, 0.0003141, -0.0082844, + -0.0066957, 0.0297998, 0.0262673, 0.0156943, -0.1581776, + 0.0730283, 0.2559009, -0.2880679, -0.1989232, 0.4686110, + 0.6365237}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2169,28 +3686,76 @@ static const std::map k00heavy{ 10.150504, 7.418553, 4.495700, 2.690771, 1.553534}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {0.0132242, -0.0057286, 0.0016021}, - {0.5249554, -0.2719710, 0.0798355}, - {0.4609842, -0.2701972, 0.0817939}, - {0.0839452, 0.2564342, -0.0964965}, - {-0.0173010, 0.6251140, -0.2107496}, - {0.0063002, 0.2788872, -0.1374803}, - {-0.0012098, 0.0119996, 0.4537196}, - {0.0003620, -0.0002754, 0.5480134}, - {-0.0001024, 0.0004127, 0.2178775}}, + std::vector{ + 0.0564219, 0.9409199, 0.0038348, 0.0021731, -0.0017725, + 0.0013857, -0.0008341, 0.0004007, -0.0003332, 0.0000854, + -0.0000346, 0.0000060, -0.0000027, 0.0080028, 0.7649351, + 0.2518587, 0.0164634, -0.0075913, 0.0025906, -0.0013155, + 0.0002246, -0.0000282, 0.0000120, 0.0132242, 0.5249554, + 0.4609842, 0.0839452, -0.0173010, 0.0063002, -0.0012098, + 0.0003620, -0.0001024, 0.0216615, 0.2402114, 0.4073683, + 0.3475160, 0.1182301, 0.0072572, 0.0188347, -0.3661319, + -0.2497546, 1.1499398, 0.1121623, 0.0068843, -0.0019294, + 0.0000168, -0.0001112, 0.0000508, -0.0000154, 0.0000028, + -0.0000012, -0.0027812, -0.3886250, -0.2828016, -0.1118545, + 1.1462945, 0.2295579, -0.0293458, 0.0049111, -0.0006004, + 0.0001504, -0.0057286, -0.2719710, -0.2701972, 0.2564342, + 0.6251140, 0.2788872, 0.0119996, -0.0002754, 0.0004127, + -0.0061649, 0.1694500, 0.1344304, -0.5990768, -0.4515767, + 0.4440276, 0.9679411, 0.0461103, -0.0260532, 0.0039709, + -0.0014705, 0.0002134, -0.0000959, 0.0014955, 0.1899808, + 0.1947511, 0.1846430, -0.9299511, -0.6060208, 1.2340786, + 0.4443816, 0.0116953, -0.0017708, 0.0016021, 0.0798355, + 0.0817939, -0.0964965, -0.2107496, -0.1374803, 0.4537196, + 0.5480134, 0.2178775, 0.0015119, -0.0816891, -0.0705321, + 0.3069318, 0.2450292, 0.0824652, -1.3398353, 1.2784192, + 0.1657517, 0.0138817, -0.0016521, 0.0002897, -0.0001312, + -0.0006284, -0.0734491, -0.0855462, -0.1001655, 0.4365823, + 0.2217194, -0.5672633, -0.4753283, 0.9420593, 0.3567214, + -0.0011155, 0.0347209, 0.0286654, -0.1266740, -0.1085978, + -0.0658450, 0.6587665, -0.4004553, -0.8189454, 0.9091481, + 0.5691530, 0.0036314, -0.0011112, 0.0003141, -0.0082844, + -0.0066957, 0.0297998, 0.0262673, 0.0156943, -0.1581776, + 0.0730283, 0.2559009, -0.2880679, -0.1989232, 0.4686110, + 0.6365237}, std::vector{5, 5, 5}, std::vector{5, 5, 4}), SlaterTypeAtomicShell( 3, std::vector{25.359777, 15.274529, 10.107702, 6.937964, 4.649549, 2.821879}, std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{0.0216615}, - {0.2402114}, - {0.4073683}, - {0.3475160}, - {0.1182301}, - {0.0072572}}, + std::vector{ + 0.0564219, 0.9409199, 0.0038348, 0.0021731, -0.0017725, + 0.0013857, -0.0008341, 0.0004007, -0.0003332, 0.0000854, + -0.0000346, 0.0000060, -0.0000027, 0.0080028, 0.7649351, + 0.2518587, 0.0164634, -0.0075913, 0.0025906, -0.0013155, + 0.0002246, -0.0000282, 0.0000120, 0.0132242, 0.5249554, + 0.4609842, 0.0839452, -0.0173010, 0.0063002, -0.0012098, + 0.0003620, -0.0001024, 0.0216615, 0.2402114, 0.4073683, + 0.3475160, 0.1182301, 0.0072572, 0.0188347, -0.3661319, + -0.2497546, 1.1499398, 0.1121623, 0.0068843, -0.0019294, + 0.0000168, -0.0001112, 0.0000508, -0.0000154, 0.0000028, + -0.0000012, -0.0027812, -0.3886250, -0.2828016, -0.1118545, + 1.1462945, 0.2295579, -0.0293458, 0.0049111, -0.0006004, + 0.0001504, -0.0057286, -0.2719710, -0.2701972, 0.2564342, + 0.6251140, 0.2788872, 0.0119996, -0.0002754, 0.0004127, + -0.0061649, 0.1694500, 0.1344304, -0.5990768, -0.4515767, + 0.4440276, 0.9679411, 0.0461103, -0.0260532, 0.0039709, + -0.0014705, 0.0002134, -0.0000959, 0.0014955, 0.1899808, + 0.1947511, 0.1846430, -0.9299511, -0.6060208, 1.2340786, + 0.4443816, 0.0116953, -0.0017708, 0.0016021, 0.0798355, + 0.0817939, -0.0964965, -0.2107496, -0.1374803, 0.4537196, + 0.5480134, 0.2178775, 0.0015119, -0.0816891, -0.0705321, + 0.3069318, 0.2450292, 0.0824652, -1.3398353, 1.2784192, + 0.1657517, 0.0138817, -0.0016521, 0.0002897, -0.0001312, + -0.0006284, -0.0734491, -0.0855462, -0.1001655, 0.4365823, + 0.2217194, -0.5672633, -0.4753283, 0.9420593, 0.3567214, + -0.0011155, 0.0347209, 0.0286654, -0.1266740, -0.1085978, + -0.0658450, 0.6587665, -0.4004553, -0.8189454, 0.9091481, + 0.5691530, 0.0036314, -0.0011112, 0.0003141, -0.0082844, + -0.0066957, 0.0297998, 0.0262673, 0.0156943, -0.1581776, + 0.0730283, 0.2559009, -0.2880679, -0.1989232, 0.4686110, + 0.6365237}, std::vector{7}, std::vector{7})})}, {79, SlaterTypeAtom( @@ -2211,33 +3776,38 @@ static const std::map k00heavy{ 1.328966, .813779}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.0543021, .0184536, -.0059880, .0015601, -.0011655, - .0003138}, - {.9428745, -.3655835, .1694183, -.0821448, .0353116, - -.0081410}, - {.0040559, -.2501566, .1347860, -.0707136, .0290014, - -.0065495}, - {.0020902, 1.1528366, -.6013187, .3086211, -.1286260, - .0292497}, - {-.0017218, .1088843, -.4539311, .2492703, -.1121056, - .0262101}, - {.0013678, .0069891, .4579027, .0763151, -.0632900, - .0145596}, - {-.0008352, -.0020457, .9578920, -1.3464690, .6687089, - -.1551612}, - {.0004369, .0000622, .0487899, 1.3024738, -.3554815, - .0544673}, - {-.0003686, -.0001485, -.0287839, .1453872, -.8961654, - .2735870}, - {.0000857, .0000571, .0039194, .0162429, .9132912, - -.2848893}, - {-.0000332, -.0000168, -.0013915, -.0019199, .5859752, - -.1892946}, - {.0000054, .0000029, .0001906, .0003148, .0039779, - .4556329}, - {-.0000025, -.0000013, -.0000847, -.0001349, -.0006598, - .6453387}}, + std::vector{ + .0543021, .9428745, .0040559, .0020902, -.0017218, + .0013678, -.0008352, .0004369, -.0003686, .0000857, + -.0000332, .0000054, -.0000025, .0077449, .7638459, + .2529503, .0164249, -.0072231, .0024886, -.0012906, + .0002131, -.0000245, .0000109, .0107826, .5107522, + .4705240, .0930676, -.0188622, .0064919, -.0011401, + .0003642, -.0000945, .0208736, .2340553, .3940648, + .3548888, .1253131, .0078850, .0184536, -.3655835, + -.2501566, 1.1528366, .1088843, .0069891, -.0020457, + .0000622, -.0001485, .0000571, -.0000168, .0000029, + -.0000013, -.0027189, -.3885513, -.2865510, -.1174461, + 1.1486521, .2380258, -.0324829, .0052408, -.0006499, + .0001571, -.0046522, -.2660895, -.2778470, .2150605, + .6142858, .3253332, .0140492, -.0011867, .0002807, + -.0059880, .1694183, .1347860, -.6013187, -.4539311, + .4579027, .9578920, .0487899, -.0287839, .0039194, + -.0013915, .0001906, -.0000847, .0014393, .1908883, + .1961952, .1824186, -.9201386, -.6438703, 1.2469365, + .4580559, .0123820, -.0017885, .0013473, .0801907, + .0867188, -.0858641, -.2105302, -.1644004, .4600836, + .5493649, .2129632, .0015601, -.0821448, -.0707136, + .3086211, .2492703, .0763151, -1.3464690, 1.3024738, + .1453872, .0162429, -.0019199, .0003148, -.0001349, + -.0006084, -.0748442, -.0872579, -.1000962, .4381126, + .2382120, -.5746359, -.5016528, .9473055, .3639469, + -.0011655, .0353116, .0290014, -.1286260, -.1121056, + -.0632900, .6687089, -.3554815, -.8961654, .9132912, + .5859752, .0039779, -.0006598, .0003138, -.0081410, + -.0065495, .0292497, .0262101, .0145596, -.1551612, + .0544673, .2735870, -.2848893, -.1892946, .4556329, + .6453387}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -2246,17 +3816,38 @@ static const std::map k00heavy{ 21.210778, 14.475122, 10.912089, 9.042813, 4.012662, 2.634539}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {.0077449, -.0027189, .0014393, -.0006084}, - {.7638459, -.3885513, .1908883, -.0748442}, - {.2529503, -.2865510, .1961952, -.0872579}, - {.0164249, -.1174461, .1824186, -.1000962}, - {-.0072231, 1.1486521, -.9201386, .4381126}, - {.0024886, .2380258, -.6438703, .2382120}, - {-.0012906, -.0324829, 1.2469365, -.5746359}, - {.0002131, .0052408, .4580559, -.5016528}, - {-.0000245, -.0006499, .0123820, .9473055}, - {.0000109, .0001571, -.0017885, .3639469}}, + std::vector{ + .0543021, .9428745, .0040559, .0020902, -.0017218, + .0013678, -.0008352, .0004369, -.0003686, .0000857, + -.0000332, .0000054, -.0000025, .0077449, .7638459, + .2529503, .0164249, -.0072231, .0024886, -.0012906, + .0002131, -.0000245, .0000109, .0107826, .5107522, + .4705240, .0930676, -.0188622, .0064919, -.0011401, + .0003642, -.0000945, .0208736, .2340553, .3940648, + .3548888, .1253131, .0078850, .0184536, -.3655835, + -.2501566, 1.1528366, .1088843, .0069891, -.0020457, + .0000622, -.0001485, .0000571, -.0000168, .0000029, + -.0000013, -.0027189, -.3885513, -.2865510, -.1174461, + 1.1486521, .2380258, -.0324829, .0052408, -.0006499, + .0001571, -.0046522, -.2660895, -.2778470, .2150605, + .6142858, .3253332, .0140492, -.0011867, .0002807, + -.0059880, .1694183, .1347860, -.6013187, -.4539311, + .4579027, .9578920, .0487899, -.0287839, .0039194, + -.0013915, .0001906, -.0000847, .0014393, .1908883, + .1961952, .1824186, -.9201386, -.6438703, 1.2469365, + .4580559, .0123820, -.0017885, .0013473, .0801907, + .0867188, -.0858641, -.2105302, -.1644004, .4600836, + .5493649, .2129632, .0015601, -.0821448, -.0707136, + .3086211, .2492703, .0763151, -1.3464690, 1.3024738, + .1453872, .0162429, -.0019199, .0003148, -.0001349, + -.0006084, -.0748442, -.0872579, -.1000962, .4381126, + .2382120, -.5746359, -.5016528, .9473055, .3639469, + -.0011655, .0353116, .0290014, -.1286260, -.1121056, + -.0632900, .6687089, -.3554815, -.8961654, .9132912, + .5859752, .0039779, -.0006598, .0003138, -.0081410, + -.0065495, .0292497, .0262101, .0145596, -.1551612, + .0544673, .2735870, -.2848893, -.1892946, .4556329, + .6453387}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2264,29 +3855,77 @@ static const std::map k00heavy{ 10.636243, 7.807086, 4.671112, 2.813334, 1.632420}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0107826, -.0046522, .0013473}, - {.5107522, -.2660895, .0801907}, - {.4705240, -.2778470, .0867188}, - {.0930676, .2150605, -.0858641}, - {-.0188622, .6142858, -.2105302}, - {.0064919, .3253332, -.1644004}, - {-.0011401, .0140492, .4600836}, - {.0003642, -.0011867, .5493649}, - {-.0000945, .0002807, .2129632}}, + std::vector{ + .0543021, .9428745, .0040559, .0020902, -.0017218, + .0013678, -.0008352, .0004369, -.0003686, .0000857, + -.0000332, .0000054, -.0000025, .0077449, .7638459, + .2529503, .0164249, -.0072231, .0024886, -.0012906, + .0002131, -.0000245, .0000109, .0107826, .5107522, + .4705240, .0930676, -.0188622, .0064919, -.0011401, + .0003642, -.0000945, .0208736, .2340553, .3940648, + .3548888, .1253131, .0078850, .0184536, -.3655835, + -.2501566, 1.1528366, .1088843, .0069891, -.0020457, + .0000622, -.0001485, .0000571, -.0000168, .0000029, + -.0000013, -.0027189, -.3885513, -.2865510, -.1174461, + 1.1486521, .2380258, -.0324829, .0052408, -.0006499, + .0001571, -.0046522, -.2660895, -.2778470, .2150605, + .6142858, .3253332, .0140492, -.0011867, .0002807, + -.0059880, .1694183, .1347860, -.6013187, -.4539311, + .4579027, .9578920, .0487899, -.0287839, .0039194, + -.0013915, .0001906, -.0000847, .0014393, .1908883, + .1961952, .1824186, -.9201386, -.6438703, 1.2469365, + .4580559, .0123820, -.0017885, .0013473, .0801907, + .0867188, -.0858641, -.2105302, -.1644004, .4600836, + .5493649, .2129632, .0015601, -.0821448, -.0707136, + .3086211, .2492703, .0763151, -1.3464690, 1.3024738, + .1453872, .0162429, -.0019199, .0003148, -.0001349, + -.0006084, -.0748442, -.0872579, -.1000962, .4381126, + .2382120, -.5746359, -.5016528, .9473055, .3639469, + -.0011655, .0353116, .0290014, -.1286260, -.1121056, + -.0632900, .6687089, -.3554815, -.8961654, .9132912, + .5859752, .0039779, -.0006598, .0003138, -.0081410, + -.0065495, .0292497, .0262101, .0145596, -.1551612, + .0544673, .2735870, -.2848893, -.1892946, .4556329, + .6453387}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), - SlaterTypeAtomicShell(3, - std::vector{25.916349, 15.690312, - 10.503734, 7.320309, - 4.940163, 3.007791}, - std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{.0208736}, - {.2340553}, - {.3940648}, - {.3548888}, - {.1253131}, - {.0078850}}, - std::vector{7}, std::vector{7})})}, + SlaterTypeAtomicShell( + 3, + std::vector{25.916349, 15.690312, 10.503734, 7.320309, + 4.940163, 3.007791}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector{ + .0543021, .9428745, .0040559, .0020902, -.0017218, + .0013678, -.0008352, .0004369, -.0003686, .0000857, + -.0000332, .0000054, -.0000025, .0077449, .7638459, + .2529503, .0164249, -.0072231, .0024886, -.0012906, + .0002131, -.0000245, .0000109, .0107826, .5107522, + .4705240, .0930676, -.0188622, .0064919, -.0011401, + .0003642, -.0000945, .0208736, .2340553, .3940648, + .3548888, .1253131, .0078850, .0184536, -.3655835, + -.2501566, 1.1528366, .1088843, .0069891, -.0020457, + .0000622, -.0001485, .0000571, -.0000168, .0000029, + -.0000013, -.0027189, -.3885513, -.2865510, -.1174461, + 1.1486521, .2380258, -.0324829, .0052408, -.0006499, + .0001571, -.0046522, -.2660895, -.2778470, .2150605, + .6142858, .3253332, .0140492, -.0011867, .0002807, + -.0059880, .1694183, .1347860, -.6013187, -.4539311, + .4579027, .9578920, .0487899, -.0287839, .0039194, + -.0013915, .0001906, -.0000847, .0014393, .1908883, + .1961952, .1824186, -.9201386, -.6438703, 1.2469365, + .4580559, .0123820, -.0017885, .0013473, .0801907, + .0867188, -.0858641, -.2105302, -.1644004, .4600836, + .5493649, .2129632, .0015601, -.0821448, -.0707136, + .3086211, .2492703, .0763151, -1.3464690, 1.3024738, + .1453872, .0162429, -.0019199, .0003148, -.0001349, + -.0006084, -.0748442, -.0872579, -.1000962, .4381126, + .2382120, -.5746359, -.5016528, .9473055, .3639469, + -.0011655, .0353116, .0290014, -.1286260, -.1121056, + -.0632900, .6687089, -.3554815, -.8961654, .9132912, + .5859752, .0039779, -.0006598, .0003138, -.0081410, + -.0065495, .0292497, .0262101, .0145596, -.1551612, + .0544673, .2735870, -.2848893, -.1892946, .4556329, + .6453387}, + std::vector{7}, std::vector{7})})}, {80, SlaterTypeAtom( 80, @@ -2306,33 +3945,38 @@ static const std::map k00heavy{ 1.429284, .889673}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.0579610, .0194801, -.0063260, .0017158, -.0013031, - .0002967}, - {.9396339, -.3674712, .1703640, -.0829030, .0362685, - -.0092173}, - {.0034806, -.2505531, .1353694, -.0712106, .0296133, - -.0076291}, - {.0022126, 1.1554335, -.6037821, .3108227, -.1314979, - .0337279}, - {-.0018310, .1076018, -.4588287, .2536265, -.1162904, - .0296292}, - {.0014765, .0064621, .4677998, .0716950, -.0616309, - .0180210}, - {-.0009038, -.0018700, .9536886, -1.3535425, .6825517, - -.1795999}, - {.0005319, .0000330, .0528794, 1.3570118, -.3165944, - .0516334}, - {-.0004669, -.0001321, -.0333178, .0914619, -.9896312, - .3312508}, - {.0001088, .0000568, .0045738, .0208747, .8675572, - -.2900936}, - {-.0000408, -.0000156, -.0015571, -.0026074, .6694894, - -.2681278}, - {.0000063, .0000026, .0001996, .0003808, .0040119, - .5425470}, - {-.0000029, -.0000012, -.0000884, -.0001569, -.0009913, - .5775647}}, + std::vector{ + .0579610, .9396339, .0034806, .0022126, -.0018310, + .0014765, -.0009038, .0005319, -.0004669, .0001088, + -.0000408, .0000063, -.0000029, .0075136, .7624465, + .2542785, .0165738, -.0070305, .0027227, -.0015470, + .0002295, -.0000261, .0000118, .0085415, .4974644, + .4798983, .1024998, -.0224210, .0075717, -.0013650, + .0004448, -.0001132, .0211615, .2376280, .3651802, + .3305479, .1606072, .0167193, .0194801, -.3674712, + -.2505531, 1.1554335, .1076018, .0064621, -.0018700, + .0000330, -.0001321, .0000568, -.0000156, .0000026, + -.0000012, -.0026374, -.3884233, -.2859315, -.1117375, + 1.1502851, .2404704, -.0441605, .0058860, -.0007330, + .0001864, -.0036231, -.2606256, -.2843293, .1842863, + .5966800, .3659305, .0178022, -.0016043, .0003513, + -.0063260, .1703640, .1353694, -.6037821, -.4588287, + .4677998, .9536886, .0528794, -.0333178, .0045738, + -.0015571, .0001996, -.0000884, .0013778, .1917436, + .1950097, .1740701, -.9187055, -.7318203, 1.3194948, + .4795723, .0132060, -.0020977, .0011554, .0829471, + .0947075, -.0835224, -.2062859, -.2089329, .4474578, + .5721079, .2025146, .0017158, -.0829030, -.0712106, + .3108227, .2536265, .0716950, -1.3535425, 1.3570118, + .0914619, .0208747, -.0026074, .0003808, -.0001569, + -.0005876, -.0767222, -.0882093, -.0975212, .4453609, + .2750105, -.6064221, -.5367627, .9708366, .3524783, + -.0013031, .0362685, .0296133, -.1314979, -.1162904, + -.0616309, .6825517, -.3165944, -.9896312, .8675572, + .6694894, .0040119, -.0009913, .0002967, -.0092173, + -.0076291, .0337279, .0296292, .0180210, -.1795999, + .0516334, .3312508, -.2900936, -.2681278, .5425470, + .5775647}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2341,17 +3985,38 @@ static const std::map k00heavy{ 21.476918, 14.469768, 11.281557, 9.281333, 4.128865, 2.755971}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, - std::vector>{ - {.0075136, -.0026374, .0013778, -.0005876}, - {.7624465, -.3884233, .1917436, -.0767222}, - {.2542785, -.2859315, .1950097, -.0882093}, - {.0165738, -.1117375, .1740701, -.0975212}, - {-.0070305, 1.1502851, -.9187055, .4453609}, - {.0027227, .2404704, -.7318203, .2750105}, - {-.0015470, -.0441605, 1.3194948, -.6064221}, - {.0002295, .0058860, .4795723, -.5367627}, - {-.0000261, -.0007330, .0132060, .9708366}, - {.0000118, .0001864, -.0020977, .3524783}}, + std::vector{ + .0579610, .9396339, .0034806, .0022126, -.0018310, + .0014765, -.0009038, .0005319, -.0004669, .0001088, + -.0000408, .0000063, -.0000029, .0075136, .7624465, + .2542785, .0165738, -.0070305, .0027227, -.0015470, + .0002295, -.0000261, .0000118, .0085415, .4974644, + .4798983, .1024998, -.0224210, .0075717, -.0013650, + .0004448, -.0001132, .0211615, .2376280, .3651802, + .3305479, .1606072, .0167193, .0194801, -.3674712, + -.2505531, 1.1554335, .1076018, .0064621, -.0018700, + .0000330, -.0001321, .0000568, -.0000156, .0000026, + -.0000012, -.0026374, -.3884233, -.2859315, -.1117375, + 1.1502851, .2404704, -.0441605, .0058860, -.0007330, + .0001864, -.0036231, -.2606256, -.2843293, .1842863, + .5966800, .3659305, .0178022, -.0016043, .0003513, + -.0063260, .1703640, .1353694, -.6037821, -.4588287, + .4677998, .9536886, .0528794, -.0333178, .0045738, + -.0015571, .0001996, -.0000884, .0013778, .1917436, + .1950097, .1740701, -.9187055, -.7318203, 1.3194948, + .4795723, .0132060, -.0020977, .0011554, .0829471, + .0947075, -.0835224, -.2062859, -.2089329, .4474578, + .5721079, .2025146, .0017158, -.0829030, -.0712106, + .3108227, .2536265, .0716950, -1.3535425, 1.3570118, + .0914619, .0208747, -.0026074, .0003808, -.0001569, + -.0005876, -.0767222, -.0882093, -.0975212, .4453609, + .2750105, -.6064221, -.5367627, .9708366, .3524783, + -.0013031, .0362685, .0296133, -.1314979, -.1162904, + -.0616309, .6825517, -.3165944, -.9896312, .8675572, + .6694894, .0040119, -.0009913, .0002967, -.0092173, + -.0076291, .0337279, .0296292, .0180210, -.1795999, + .0516334, .3312508, -.2900936, -.2681278, .5425470, + .5775647}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2359,29 +4024,77 @@ static const std::map k00heavy{ 11.080054, 8.180613, 4.964891, 3.064010, 1.838315}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0085415, -.0036231, .0011554}, - {.4974644, -.2606256, .0829471}, - {.4798983, -.2843293, .0947075}, - {.1024998, .1842863, -.0835224}, - {-.0224210, .5966800, -.2062859}, - {.0075717, .3659305, -.2089329}, - {-.0013650, .0178022, .4474578}, - {.0004448, -.0016043, .5721079}, - {-.0001132, .0003513, .2025146}}, + std::vector{ + .0579610, .9396339, .0034806, .0022126, -.0018310, + .0014765, -.0009038, .0005319, -.0004669, .0001088, + -.0000408, .0000063, -.0000029, .0075136, .7624465, + .2542785, .0165738, -.0070305, .0027227, -.0015470, + .0002295, -.0000261, .0000118, .0085415, .4974644, + .4798983, .1024998, -.0224210, .0075717, -.0013650, + .0004448, -.0001132, .0211615, .2376280, .3651802, + .3305479, .1606072, .0167193, .0194801, -.3674712, + -.2505531, 1.1554335, .1076018, .0064621, -.0018700, + .0000330, -.0001321, .0000568, -.0000156, .0000026, + -.0000012, -.0026374, -.3884233, -.2859315, -.1117375, + 1.1502851, .2404704, -.0441605, .0058860, -.0007330, + .0001864, -.0036231, -.2606256, -.2843293, .1842863, + .5966800, .3659305, .0178022, -.0016043, .0003513, + -.0063260, .1703640, .1353694, -.6037821, -.4588287, + .4677998, .9536886, .0528794, -.0333178, .0045738, + -.0015571, .0001996, -.0000884, .0013778, .1917436, + .1950097, .1740701, -.9187055, -.7318203, 1.3194948, + .4795723, .0132060, -.0020977, .0011554, .0829471, + .0947075, -.0835224, -.2062859, -.2089329, .4474578, + .5721079, .2025146, .0017158, -.0829030, -.0712106, + .3108227, .2536265, .0716950, -1.3535425, 1.3570118, + .0914619, .0208747, -.0026074, .0003808, -.0001569, + -.0005876, -.0767222, -.0882093, -.0975212, .4453609, + .2750105, -.6064221, -.5367627, .9708366, .3524783, + -.0013031, .0362685, .0296133, -.1314979, -.1162904, + -.0616309, .6825517, -.3165944, -.9896312, .8675572, + .6694894, .0040119, -.0009913, .0002967, -.0092173, + -.0076291, .0337279, .0296292, .0180210, -.1795999, + .0516334, .3312508, -.2900936, -.2681278, .5425470, + .5775647}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), - SlaterTypeAtomicShell(3, - std::vector{26.289706, 15.957370, - 10.811471, 7.904799, - 5.582508, 3.629353}, - std::vector{4, 4, 4, 4, 4, 4}, - std::vector>{{.0211615}, - {.2376280}, - {.3651802}, - {.3305479}, - {.1606072}, - {.0167193}}, - std::vector{7}, std::vector{7})})}, + SlaterTypeAtomicShell( + 3, + std::vector{26.289706, 15.957370, 10.811471, 7.904799, + 5.582508, 3.629353}, + std::vector{4, 4, 4, 4, 4, 4}, + std::vector{ + .0579610, .9396339, .0034806, .0022126, -.0018310, + .0014765, -.0009038, .0005319, -.0004669, .0001088, + -.0000408, .0000063, -.0000029, .0075136, .7624465, + .2542785, .0165738, -.0070305, .0027227, -.0015470, + .0002295, -.0000261, .0000118, .0085415, .4974644, + .4798983, .1024998, -.0224210, .0075717, -.0013650, + .0004448, -.0001132, .0211615, .2376280, .3651802, + .3305479, .1606072, .0167193, .0194801, -.3674712, + -.2505531, 1.1554335, .1076018, .0064621, -.0018700, + .0000330, -.0001321, .0000568, -.0000156, .0000026, + -.0000012, -.0026374, -.3884233, -.2859315, -.1117375, + 1.1502851, .2404704, -.0441605, .0058860, -.0007330, + .0001864, -.0036231, -.2606256, -.2843293, .1842863, + .5966800, .3659305, .0178022, -.0016043, .0003513, + -.0063260, .1703640, .1353694, -.6037821, -.4588287, + .4677998, .9536886, .0528794, -.0333178, .0045738, + -.0015571, .0001996, -.0000884, .0013778, .1917436, + .1950097, .1740701, -.9187055, -.7318203, 1.3194948, + .4795723, .0132060, -.0020977, .0011554, .0829471, + .0947075, -.0835224, -.2062859, -.2089329, .4474578, + .5721079, .2025146, .0017158, -.0829030, -.0712106, + .3108227, .2536265, .0716950, -1.3535425, 1.3570118, + .0914619, .0208747, -.0026074, .0003808, -.0001569, + -.0005876, -.0767222, -.0882093, -.0975212, .4453609, + .2750105, -.6064221, -.5367627, .9708366, .3524783, + -.0013031, .0362685, .0296133, -.1314979, -.1162904, + -.0616309, .6825517, -.3165944, -.9896312, .8675572, + .6694894, .0040119, -.0009913, .0002967, -.0092173, + -.0076291, .0337279, .0296292, .0180210, -.1795999, + .0516334, .3312508, -.2900936, -.2681278, .5425470, + .5775647}, + std::vector{7}, std::vector{7})})}, {81, SlaterTypeAtom( 81, @@ -2400,55 +4113,86 @@ static const std::map k00heavy{ 1.538362, 1.003827}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3}, - std::vector>{ - {.0362873, -.0135523, -.0047341, .0016226, -.0004058, - -.0000267}, - {.9589419, .3574259, .1674107, -.0826433, .0354640, - -.0099642}, - {.0066211, .2506907, .1327365, -.0689918, .0308879, - -.0091753}, - {.0015190, -1.1474438, -.5935397, .3042875, -.1346307, - .0393116}, - {-.0012862, -.1079625, -.4324982, .2463570, -.1017426, - .0275214}, - {.0011015, -.0123038, .3950645, .1509260, -.1948673, - .0685918}, - {-.0006941, .0047949, .9966690, -1.3930532, .9191113, - -.2901465}, - {.0003319, -.0007067, .0423874, .1038870, .4950242, - -.1906808}, - {-.0002887, .0006847, -.0215247, 1.3241911, -1.7634271, - .6068776}, - {.0000517, -.0001254, .0020271, .0216616, .9924953, - -.3654071}, - {-.0000305, .0000650, -.0012026, -.0060608, .4175842, - -.2389689}, - {.0000058, -.0000119, .0002046, .0007527, .0021033, - .6377681}, - {-.0000026, .0000053, -.0000905, -.0003113, -.0003923, - .5057159}}, + std::vector{ + .0362873, .9589419, .0066211, .0015190, -.0012862, + .0011015, -.0006941, .0003319, -.0002887, .0000517, + -.0000305, .0000058, -.0000026, -.0064952, -.7572746, + -.2559114, -.0269090, .0181179, .0068118, -.0094842, + -.0019129, .0002001, -.0000888, .0000150, -.0000071, + .0071032, .4876249, .4858872, .1105288, -.0255889, + .0084954, -.0015683, .0005196, -.0001307, .0198621, + .2204053, .3447011, -.5466218, 1.0381904, .0224705, + -.0135523, .3574259, .2506907, -1.1474438, -.1079625, + -.0123038, .0047949, -.0007067, .0006847, -.0001254, + .0000650, -.0000119, .0000053, -.0019997, -.3871171, + -.2490638, .8688399, .2174464, -.0867369, .2037032, + .0130402, -.0009163, .0002706, -.0000415, .0000193, + -.0029673, -.2569474, -.2891861, .1592499, .5824509, + .3984668, .0212979, -.0020300, .0004139, -.0047341, + .1674107, .1327365, -.5935397, -.4324982, .3950645, + .9966690, .0423874, -.0215247, .0020271, -.0012026, + .0002046, -.0000905, .0006459, .1935249, .1318632, + -.5375109, -.3238680, .4786939, -.1209031, .8544410, + .0136323, -.0025062, .0003067, -.0001462, .0010243, + .0859108, .1018045, -.0811377, -.2041891, -.2474161, + .4377690, .5971334, .1872996, .0016226, -.0826433, + -.0689918, .3042875, .2463570, .1509260, -1.3930532, + .1038870, 1.3241911, .0216616, -.0060608, .0007527, + -.0003113, -.0001679, -.0794898, -.0528984, .2373849, + .1855248, -.0110430, .0787084, -1.0296244, .8817594, + .4664222, .0053703, -.0010483, -.0004058, .0354640, + .0308879, -.1346307, -.1017426, -.1948673, .9191113, + .4950242, -1.7634271, .9924953, .4175842, .0021033, + -.0003923, .0000629, .0169105, .0117490, -.0513271, + -.0371981, .0098532, -.0283733, .2378189, -.2194381, + -.1713440, .5027994, .5933590, -.0000267, -.0099642, + -.0091753, .0393116, .0275214, .0685918, -.2901465, + -.1906808, .6068776, -.3654071, -.2389689, .6377681, + .5057159}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{75.656351, 42.807966, 38.003252, 22.085285, - 22.083330, 12.487931, - 12.486752, 8.716768, 4.389847, 3.082472, - 1.207403, .752814}, + 22.083330, 12.487931, 12.486752, 8.716768, + 4.389847, 3.082472, 1.207403, .752814}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-.0064952, -.0019997, .0006459, -.0001679, .0000629}, - {-.7572746, -.3871171, .1935249, -.0794898, .0169105}, - {-.2559114, -.2490638, .1318632, -.0528984, .0117490}, - {-.0269090, .8688399, -.5375109, .2373849, -.0513271}, - {.0181179, .2174464, -.3238680, .1855248, -.0371981}, - {.0068118, -.0867369, .4786939, -.0110430, .0098532}, - {-.0094842, .2037032, -.1209031, .0787084, -.0283733}, - {-.0019129, .0130402, .8544410, -1.0296244, .2378189}, - {.0002001, -.0009163, .0136323, .8817594, -.2194381}, - {-.0000888, .0002706, -.0025062, .4664222, -.1713440}, - {.0000150, -.0000415, .0003067, .0053703, .5027994}, - {-.0000071, .0000193, -.0001462, -.0010483, .5933590}}, + std::vector{ + .0362873, .9589419, .0066211, .0015190, -.0012862, + .0011015, -.0006941, .0003319, -.0002887, .0000517, + -.0000305, .0000058, -.0000026, -.0064952, -.7572746, + -.2559114, -.0269090, .0181179, .0068118, -.0094842, + -.0019129, .0002001, -.0000888, .0000150, -.0000071, + .0071032, .4876249, .4858872, .1105288, -.0255889, + .0084954, -.0015683, .0005196, -.0001307, .0198621, + .2204053, .3447011, -.5466218, 1.0381904, .0224705, + -.0135523, .3574259, .2506907, -1.1474438, -.1079625, + -.0123038, .0047949, -.0007067, .0006847, -.0001254, + .0000650, -.0000119, .0000053, -.0019997, -.3871171, + -.2490638, .8688399, .2174464, -.0867369, .2037032, + .0130402, -.0009163, .0002706, -.0000415, .0000193, + -.0029673, -.2569474, -.2891861, .1592499, .5824509, + .3984668, .0212979, -.0020300, .0004139, -.0047341, + .1674107, .1327365, -.5935397, -.4324982, .3950645, + .9966690, .0423874, -.0215247, .0020271, -.0012026, + .0002046, -.0000905, .0006459, .1935249, .1318632, + -.5375109, -.3238680, .4786939, -.1209031, .8544410, + .0136323, -.0025062, .0003067, -.0001462, .0010243, + .0859108, .1018045, -.0811377, -.2041891, -.2474161, + .4377690, .5971334, .1872996, .0016226, -.0826433, + -.0689918, .3042875, .2463570, .1509260, -1.3930532, + .1038870, 1.3241911, .0216616, -.0060608, .0007527, + -.0003113, -.0001679, -.0794898, -.0528984, .2373849, + .1855248, -.0110430, .0787084, -1.0296244, .8817594, + .4664222, .0053703, -.0010483, -.0004058, .0354640, + .0308879, -.1346307, -.1017426, -.1948673, .9191113, + .4950242, -1.7634271, .9924953, .4175842, .0021033, + -.0003923, .0000629, .0169105, .0117490, -.0513271, + -.0371981, .0098532, -.0283733, .2378189, -.2194381, + -.1713440, .5027994, .5933590, -.0000267, -.0099642, + -.0091753, .0393116, .0275214, .0685918, -.2901465, + -.1906808, .6068776, -.3654071, -.2389689, .6377681, + .5057159}, std::vector{3, 3, 3, 3, 1}, std::vector{3, 3, 3, 3, 0}), SlaterTypeAtomicShell( @@ -2457,29 +4201,85 @@ static const std::map k00heavy{ 11.487604, 8.518873, 5.232079, 3.290478, 2.031593}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0071032, -.0029673, .0010243}, - {.4876249, -.2569474, .0859108}, - {.4858872, -.2891861, .1018045}, - {.1105288, .1592499, -.0811377}, - {-.0255889, .5824509, -.2041891}, - {.0084954, .3984668, -.2474161}, - {-.0015683, .0212979, .4377690}, - {.0005196, -.0020300, .5971334}, - {-.0001307, .0004139, .1872996}}, + std::vector{ + .0362873, .9589419, .0066211, .0015190, -.0012862, + .0011015, -.0006941, .0003319, -.0002887, .0000517, + -.0000305, .0000058, -.0000026, -.0064952, -.7572746, + -.2559114, -.0269090, .0181179, .0068118, -.0094842, + -.0019129, .0002001, -.0000888, .0000150, -.0000071, + .0071032, .4876249, .4858872, .1105288, -.0255889, + .0084954, -.0015683, .0005196, -.0001307, .0198621, + .2204053, .3447011, -.5466218, 1.0381904, .0224705, + -.0135523, .3574259, .2506907, -1.1474438, -.1079625, + -.0123038, .0047949, -.0007067, .0006847, -.0001254, + .0000650, -.0000119, .0000053, -.0019997, -.3871171, + -.2490638, .8688399, .2174464, -.0867369, .2037032, + .0130402, -.0009163, .0002706, -.0000415, .0000193, + -.0029673, -.2569474, -.2891861, .1592499, .5824509, + .3984668, .0212979, -.0020300, .0004139, -.0047341, + .1674107, .1327365, -.5935397, -.4324982, .3950645, + .9966690, .0423874, -.0215247, .0020271, -.0012026, + .0002046, -.0000905, .0006459, .1935249, .1318632, + -.5375109, -.3238680, .4786939, -.1209031, .8544410, + .0136323, -.0025062, .0003067, -.0001462, .0010243, + .0859108, .1018045, -.0811377, -.2041891, -.2474161, + .4377690, .5971334, .1872996, .0016226, -.0826433, + -.0689918, .3042875, .2463570, .1509260, -1.3930532, + .1038870, 1.3241911, .0216616, -.0060608, .0007527, + -.0003113, -.0001679, -.0794898, -.0528984, .2373849, + .1855248, -.0110430, .0787084, -1.0296244, .8817594, + .4664222, .0053703, -.0010483, -.0004058, .0354640, + .0308879, -.1346307, -.1017426, -.1948673, .9191113, + .4950242, -1.7634271, .9924953, .4175842, .0021033, + -.0003923, .0000629, .0169105, .0117490, -.0513271, + -.0371981, .0098532, -.0283733, .2378189, -.2194381, + -.1713440, .5027994, .5933590, -.0000267, -.0099642, + -.0091753, .0393116, .0275214, .0685918, -.2901465, + -.1906808, .6068776, -.3654071, -.2389689, .6377681, + .5057159}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), - SlaterTypeAtomicShell(3, - std::vector{26.929334, 16.499440, - 11.444569, 7.430050, - 6.673895, 3.999648}, - std::vector{4, 4, 4, 5, 4, 4}, - std::vector>{{.0198621}, - {.2204053}, - {.3447011}, - {-.5466218}, - {1.0381904}, - {.0224705}}, - std::vector{7}, std::vector{7})})}, + SlaterTypeAtomicShell( + 3, + std::vector{26.929334, 16.499440, 11.444569, 7.430050, + 6.673895, 3.999648}, + std::vector{4, 4, 4, 5, 4, 4}, + std::vector{ + .0362873, .9589419, .0066211, .0015190, -.0012862, + .0011015, -.0006941, .0003319, -.0002887, .0000517, + -.0000305, .0000058, -.0000026, -.0064952, -.7572746, + -.2559114, -.0269090, .0181179, .0068118, -.0094842, + -.0019129, .0002001, -.0000888, .0000150, -.0000071, + .0071032, .4876249, .4858872, .1105288, -.0255889, + .0084954, -.0015683, .0005196, -.0001307, .0198621, + .2204053, .3447011, -.5466218, 1.0381904, .0224705, + -.0135523, .3574259, .2506907, -1.1474438, -.1079625, + -.0123038, .0047949, -.0007067, .0006847, -.0001254, + .0000650, -.0000119, .0000053, -.0019997, -.3871171, + -.2490638, .8688399, .2174464, -.0867369, .2037032, + .0130402, -.0009163, .0002706, -.0000415, .0000193, + -.0029673, -.2569474, -.2891861, .1592499, .5824509, + .3984668, .0212979, -.0020300, .0004139, -.0047341, + .1674107, .1327365, -.5935397, -.4324982, .3950645, + .9966690, .0423874, -.0215247, .0020271, -.0012026, + .0002046, -.0000905, .0006459, .1935249, .1318632, + -.5375109, -.3238680, .4786939, -.1209031, .8544410, + .0136323, -.0025062, .0003067, -.0001462, .0010243, + .0859108, .1018045, -.0811377, -.2041891, -.2474161, + .4377690, .5971334, .1872996, .0016226, -.0826433, + -.0689918, .3042875, .2463570, .1509260, -1.3930532, + .1038870, 1.3241911, .0216616, -.0060608, .0007527, + -.0003113, -.0001679, -.0794898, -.0528984, .2373849, + .1855248, -.0110430, .0787084, -1.0296244, .8817594, + .4664222, .0053703, -.0010483, -.0004058, .0354640, + .0308879, -.1346307, -.1017426, -.1948673, .9191113, + .4950242, -1.7634271, .9924953, .4175842, .0021033, + -.0003923, .0000629, .0169105, .0117490, -.0513271, + -.0371981, .0098532, -.0283733, .2378189, -.2194381, + -.1713440, .5027994, .5933590, -.0000267, -.0099642, + -.0091753, .0393116, .0275214, .0685918, -.2901465, + -.1906808, .6068776, -.3654071, -.2389689, .6377681, + .5057159}, + std::vector{7}, std::vector{7})})}, {82, SlaterTypeAtom( 82, @@ -2498,55 +4298,86 @@ static const std::map k00heavy{ 1.658677, 1.106132}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3}, - std::vector>{ - {.0357835, -.0133949, -.0046674, .0016673, -.0005456, - -.0000060}, - {.9594008, .3572940, .1675779, -.0831242, .0363675, - -.0109998}, - {.0066848, .2507875, .1328456, -.0690761, .0311197, - -.0100100}, - {.0014634, -1.1498639, -.5952044, .3056666, -.1366460, - .0431166}, - {-.0012352, -.1051112, -.4319426, .2493879, -.1064756, - .0310454}, - {.0011039, -.0130036, .4303434, .1572893, -.2062312, - .0792624}, - {-.0007232, .0054974, .9616885, -1.4300343, .9689970, - -.3316759}, - {.0003444, -.0008731, .0424207, .0444109, .5631927, - -.2285084}, - {-.0002988, .0008173, -.0213589, 1.4038909, -1.8737720, - .6933279}, - {.0000554, -.0001519, .0020112, .0245098, 1.0535374, - -.4056403}, - {-.0000348, .0000855, -.0012768, -.0079952, .3641069, - -.2762494}, - {.0000070, -.0000161, .0002288, .0009826, .0019375, - .6948970}, - {-.0000031, .0000071, -.0000983, -.0004023, -.0002348, - .4758364}}, + std::vector{ + .0357835, .9594008, .0066848, .0014634, -.0012352, + .0011039, -.0007232, .0003444, -.0002988, .0000554, + -.0000348, .0000070, -.0000031, -.0064480, -.7581928, + -.2546097, -.0271564, .0181643, .0068604, -.0095047, + -.0019622, .0002231, -.0001051, .0000183, -.0000089, + .0066542, .4850206, .4873804, .1135528, -.0282049, + .0096674, -.0018642, .0005995, -.0001452, .0198836, + .2303157, .3705979, -.4764123, .9348401, .0189720, + -.0133949, .3572940, .2507875, -1.1498639, -.1051112, + -.0130036, .0054974, -.0008731, .0008173, -.0001519, + .0000855, -.0000161, .0000071, -.0019852, -.3882040, + -.2489790, .8475489, .2339482, -.0902468, .2126152, + .0135810, -.0010285, .0003307, -.0000500, .0000238, + -.0027646, -.2571754, -.2921051, .1563671, .5803236, + .4007025, .0234373, -.0021613, .0004025, -.0046674, + .1675779, .1328456, -.5952044, -.4319426, .4303434, + .9616885, .0424207, -.0213589, .0020112, -.0012768, + .0002288, -.0000983, .0006398, .1948833, .1322020, + -.5216424, -.3303467, .4957004, -.1666253, .8705878, + .0148526, -.0031175, .0003677, -.0001793, .0010049, + .0897676, .1076060, -.0854359, -.2073003, -.2740188, + .4310208, .6235440, .1733214, .0016673, -.0831242, + -.0690761, .3056666, .2493879, .1572893, -1.4300343, + .0444109, 1.4038909, .0245098, -.0079952, .0009826, + -.0004023, -.0001646, -.0816246, -.0539589, .2348838, + .1926048, -.0115094, .1080039, -1.0823431, .8888882, + .4730256, .0055654, -.0010837, -.0005456, .0363675, + .0311197, -.1366460, -.1064756, -.2062312, .9689970, + .5631927, -1.8737720, 1.0535374, .3641069, .0019375, + -.0002348, .0000868, .0201172, .0141512, -.0589523, + -.0429587, .0195882, -.0452860, .2847161, -.2452225, + -.2310488, .6043551, .5081607, -.0000060, -.0109998, + -.0100100, .0431166, .0310454, .0792624, -.3316759, + -.2285084, .6933279, -.4056403, -.2762494, .6948970, + .4758364}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{76.554960, 43.341456, 38.511710, 22.531112, - 22.530723, 12.764238, - 12.761651, 8.920439, 4.517615, 3.250700, - 1.317867, .862335}, + 22.530723, 12.764238, 12.761651, 8.920439, + 4.517615, 3.250700, 1.317867, .862335}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-.0064480, -.0019852, .0006398, -.0001646, .0000868}, - {-.7581928, -.3882040, .1948833, -.0816246, .0201172}, - {-.2546097, -.2489790, .1322020, -.0539589, .0141512}, - {-.0271564, .8475489, -.5216424, .2348838, -.0589523}, - {.0181643, .2339482, -.3303467, .1926048, -.0429587}, - {.0068604, -.0902468, .4957004, -.0115094, .0195882}, - {-.0095047, .2126152, -.1666253, .1080039, -.0452860}, - {-.0019622, .0135810, .8705878, -1.0823431, .2847161}, - {.0002231, -.0010285, .0148526, .8888882, -.2452225}, - {-.0001051, .0003307, -.0031175, .4730256, -.2310488}, - {.0000183, -.0000500, .0003677, .0055654, .6043551}, - {-.0000089, .0000238, -.0001793, -.0010837, .5081607}}, + std::vector{ + .0357835, .9594008, .0066848, .0014634, -.0012352, + .0011039, -.0007232, .0003444, -.0002988, .0000554, + -.0000348, .0000070, -.0000031, -.0064480, -.7581928, + -.2546097, -.0271564, .0181643, .0068604, -.0095047, + -.0019622, .0002231, -.0001051, .0000183, -.0000089, + .0066542, .4850206, .4873804, .1135528, -.0282049, + .0096674, -.0018642, .0005995, -.0001452, .0198836, + .2303157, .3705979, -.4764123, .9348401, .0189720, + -.0133949, .3572940, .2507875, -1.1498639, -.1051112, + -.0130036, .0054974, -.0008731, .0008173, -.0001519, + .0000855, -.0000161, .0000071, -.0019852, -.3882040, + -.2489790, .8475489, .2339482, -.0902468, .2126152, + .0135810, -.0010285, .0003307, -.0000500, .0000238, + -.0027646, -.2571754, -.2921051, .1563671, .5803236, + .4007025, .0234373, -.0021613, .0004025, -.0046674, + .1675779, .1328456, -.5952044, -.4319426, .4303434, + .9616885, .0424207, -.0213589, .0020112, -.0012768, + .0002288, -.0000983, .0006398, .1948833, .1322020, + -.5216424, -.3303467, .4957004, -.1666253, .8705878, + .0148526, -.0031175, .0003677, -.0001793, .0010049, + .0897676, .1076060, -.0854359, -.2073003, -.2740188, + .4310208, .6235440, .1733214, .0016673, -.0831242, + -.0690761, .3056666, .2493879, .1572893, -1.4300343, + .0444109, 1.4038909, .0245098, -.0079952, .0009826, + -.0004023, -.0001646, -.0816246, -.0539589, .2348838, + .1926048, -.0115094, .1080039, -1.0823431, .8888882, + .4730256, .0055654, -.0010837, -.0005456, .0363675, + .0311197, -.1366460, -.1064756, -.2062312, .9689970, + .5631927, -1.8737720, 1.0535374, .3641069, .0019375, + -.0002348, .0000868, .0201172, .0141512, -.0589523, + -.0429587, .0195882, -.0452860, .2847161, -.2452225, + -.2310488, .6043551, .5081607, -.0000060, -.0109998, + -.0100100, .0431166, .0310454, .0792624, -.3316759, + -.2285084, .6933279, -.4056403, -.2762494, .6948970, + .4758364}, std::vector{3, 3, 3, 3, 2}, std::vector{3, 3, 3, 3, 0}), SlaterTypeAtomicShell( @@ -2555,29 +4386,85 @@ static const std::map k00heavy{ 11.717172, 8.758467, 5.493821, 3.502864, 2.194676}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0066542, -.0027646, .0010049}, - {.4850206, -.2571754, .0897676}, - {.4873804, -.2921051, .1076060}, - {.1135528, .1563671, -.0854359}, - {-.0282049, .5803236, -.2073003}, - {.0096674, .4007025, -.2740188}, - {-.0018642, .0234373, .4310208}, - {.0005995, -.0021613, .6235440}, - {-.0001452, .0004025, .1733214}}, + std::vector{ + .0357835, .9594008, .0066848, .0014634, -.0012352, + .0011039, -.0007232, .0003444, -.0002988, .0000554, + -.0000348, .0000070, -.0000031, -.0064480, -.7581928, + -.2546097, -.0271564, .0181643, .0068604, -.0095047, + -.0019622, .0002231, -.0001051, .0000183, -.0000089, + .0066542, .4850206, .4873804, .1135528, -.0282049, + .0096674, -.0018642, .0005995, -.0001452, .0198836, + .2303157, .3705979, -.4764123, .9348401, .0189720, + -.0133949, .3572940, .2507875, -1.1498639, -.1051112, + -.0130036, .0054974, -.0008731, .0008173, -.0001519, + .0000855, -.0000161, .0000071, -.0019852, -.3882040, + -.2489790, .8475489, .2339482, -.0902468, .2126152, + .0135810, -.0010285, .0003307, -.0000500, .0000238, + -.0027646, -.2571754, -.2921051, .1563671, .5803236, + .4007025, .0234373, -.0021613, .0004025, -.0046674, + .1675779, .1328456, -.5952044, -.4319426, .4303434, + .9616885, .0424207, -.0213589, .0020112, -.0012768, + .0002288, -.0000983, .0006398, .1948833, .1322020, + -.5216424, -.3303467, .4957004, -.1666253, .8705878, + .0148526, -.0031175, .0003677, -.0001793, .0010049, + .0897676, .1076060, -.0854359, -.2073003, -.2740188, + .4310208, .6235440, .1733214, .0016673, -.0831242, + -.0690761, .3056666, .2493879, .1572893, -1.4300343, + .0444109, 1.4038909, .0245098, -.0079952, .0009826, + -.0004023, -.0001646, -.0816246, -.0539589, .2348838, + .1926048, -.0115094, .1080039, -1.0823431, .8888882, + .4730256, .0055654, -.0010837, -.0005456, .0363675, + .0311197, -.1366460, -.1064756, -.2062312, .9689970, + .5631927, -1.8737720, 1.0535374, .3641069, .0019375, + -.0002348, .0000868, .0201172, .0141512, -.0589523, + -.0429587, .0195882, -.0452860, .2847161, -.2452225, + -.2310488, .6043551, .5081607, -.0000060, -.0109998, + -.0100100, .0431166, .0310454, .0792624, -.3316759, + -.2285084, .6933279, -.4056403, -.2762494, .6948970, + .4758364}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), - SlaterTypeAtomicShell(3, - std::vector{27.357639, 16.730728, - 11.435776, 7.517999, - 6.778528, 4.158712}, - std::vector{4, 4, 4, 5, 4, 4}, - std::vector>{{.0198836}, - {.2303157}, - {.3705979}, - {-.4764123}, - {.9348401}, - {.0189720}}, - std::vector{7}, std::vector{7})})}, + SlaterTypeAtomicShell( + 3, + std::vector{27.357639, 16.730728, 11.435776, 7.517999, + 6.778528, 4.158712}, + std::vector{4, 4, 4, 5, 4, 4}, + std::vector{ + .0357835, .9594008, .0066848, .0014634, -.0012352, + .0011039, -.0007232, .0003444, -.0002988, .0000554, + -.0000348, .0000070, -.0000031, -.0064480, -.7581928, + -.2546097, -.0271564, .0181643, .0068604, -.0095047, + -.0019622, .0002231, -.0001051, .0000183, -.0000089, + .0066542, .4850206, .4873804, .1135528, -.0282049, + .0096674, -.0018642, .0005995, -.0001452, .0198836, + .2303157, .3705979, -.4764123, .9348401, .0189720, + -.0133949, .3572940, .2507875, -1.1498639, -.1051112, + -.0130036, .0054974, -.0008731, .0008173, -.0001519, + .0000855, -.0000161, .0000071, -.0019852, -.3882040, + -.2489790, .8475489, .2339482, -.0902468, .2126152, + .0135810, -.0010285, .0003307, -.0000500, .0000238, + -.0027646, -.2571754, -.2921051, .1563671, .5803236, + .4007025, .0234373, -.0021613, .0004025, -.0046674, + .1675779, .1328456, -.5952044, -.4319426, .4303434, + .9616885, .0424207, -.0213589, .0020112, -.0012768, + .0002288, -.0000983, .0006398, .1948833, .1322020, + -.5216424, -.3303467, .4957004, -.1666253, .8705878, + .0148526, -.0031175, .0003677, -.0001793, .0010049, + .0897676, .1076060, -.0854359, -.2073003, -.2740188, + .4310208, .6235440, .1733214, .0016673, -.0831242, + -.0690761, .3056666, .2493879, .1572893, -1.4300343, + .0444109, 1.4038909, .0245098, -.0079952, .0009826, + -.0004023, -.0001646, -.0816246, -.0539589, .2348838, + .1926048, -.0115094, .1080039, -1.0823431, .8888882, + .4730256, .0055654, -.0010837, -.0005456, .0363675, + .0311197, -.1366460, -.1064756, -.2062312, .9689970, + .5631927, -1.8737720, 1.0535374, .3641069, .0019375, + -.0002348, .0000868, .0201172, .0141512, -.0589523, + -.0429587, .0195882, -.0452860, .2847161, -.2452225, + -.2310488, .6043551, .5081607, -.0000060, -.0109998, + -.0100100, .0431166, .0310454, .0792624, -.3316759, + -.2285084, .6933279, -.4056403, -.2762494, .6948970, + .4758364}, + std::vector{7}, std::vector{7})})}, {83, SlaterTypeAtom( 83, @@ -2596,56 +4483,86 @@ static const std::map k00heavy{ 1.800290, 1.214185}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0341165, -0.0131842, -0.0045474, 0.0016852, -0.0006315, - 0.0000292}, - {0.9609275, 0.3570209, 0.1676222, -0.0835377, 0.0371747, - -0.0119129}, - {0.0068733, 0.2516096, 0.1335414, -0.0695053, 0.0315991, - -0.0107393}, - {0.0013863, -1.1526401, -0.5976714, 0.3075901, -0.1391048, - 0.0464098}, - {-0.0011885, -0.1029109, -0.4346625, 0.2536983, -0.1111024, - 0.0344120}, - {0.0011064, -0.0127695, 0.4668267, 0.1503135, -0.2091749, - 0.0859595}, - {-0.0007403, 0.0055944, 0.9293840, -1.4522977, 1.0094573, - -0.3674193}, - {0.0003585, -0.0009181, 0.0417890, -0.0015770, 0.6240979, - -0.2670749}, - {-0.0003104, 0.0008509, -0.0208257, 1.4684493, -1.9777161, - 0.7774072}, - {0.0000583, -0.0001609, 0.0018976, 0.0267628, 1.1542176, - -0.4649991}, - {-0.0000389, 0.0000966, -0.0012839, -0.0098271, 0.2728694, - -0.2947517}, - {0.0000087, -0.0000202, 0.0002627, 0.0013465, 0.0017622, - 0.7166164}, - {-0.0000036, 0.0000084, -0.0001055, -0.0005222, -0.0000350, - 0.4890306}}, + std::vector{ + 0.0341165, 0.9609275, 0.0068733, 0.0013863, -0.0011885, + 0.0011064, -0.0007403, 0.0003585, -0.0003104, 0.0000583, + -0.0000389, 0.0000087, -0.0000036, -0.0064626, -0.7587573, + -0.2533289, -0.0279196, 0.0186526, 0.0070199, -0.0098684, + -0.0019658, 0.0002409, -0.0001225, 0.0000222, -0.0000106, + 0.0061976, 0.4807398, 0.4887512, 0.1183975, -0.0303032, + 0.0103129, -0.0020116, 0.0006383, -0.0001485, 0.0199837, + 0.2393246, 0.3989225, -0.4013883, 0.8246315, 0.0164899, + -0.0131842, 0.3570209, 0.2516096, -1.1526401, -0.1029109, + -0.0127695, 0.0055944, -0.0009181, 0.0008509, -0.0001609, + 0.0000966, -0.0000202, 0.0000084, -0.0019930, -0.3891162, + -0.2484193, 0.8190471, 0.2541202, -0.0927949, 0.2246144, + 0.0132236, -0.0010616, 0.0003731, -0.0000563, 0.0000261, + -0.0025577, -0.2564407, -0.2947678, 0.1409257, 0.5729942, + 0.4192902, 0.0259087, -0.0024127, 0.0004005, -0.0045474, + 0.1676222, 0.1335414, -0.5976714, -0.4346625, 0.4668267, + 0.9293840, 0.0417890, -0.0208257, 0.0018976, -0.0012839, + 0.0002627, -0.0001055, 0.0006432, 0.1961518, 0.1322456, + -0.4991285, -0.3359387, 0.5089767, -0.2343160, 0.9052883, + 0.0161545, -0.0040087, 0.0004757, -0.0002207, 0.0009800, + 0.0929027, 0.1130701, -0.0842736, -0.2072524, -0.3041246, + 0.4251471, 0.6482395, 0.1595972, 0.0016852, -0.0835377, + -0.0695053, 0.3075901, 0.2536983, 0.1503135, -1.4522977, + -0.0015770, 1.4684493, 0.0267628, -0.0098271, 0.0013465, + -0.0005222, -0.0001589, -0.0837354, -0.0547555, 0.2292839, + 0.2003211, -0.0086403, 0.1417611, -1.1359968, 0.9326104, + 0.4395444, 0.0050712, -0.0011365, -0.0006315, 0.0371747, + 0.0315991, -0.1391048, -0.1111024, -0.2091749, 1.0094573, + 0.6240979, -1.9777161, 1.1542176, 0.2728694, 0.0017622, + -0.0000350, 0.0001014, 0.0227372, 0.0159566, -0.0634256, + -0.0485307, 0.0238021, -0.0623101, 0.3290626, -0.2744868, + -0.2762268, 0.6733935, 0.4608023, 0.0000292, -0.0119129, + -0.0107393, 0.0464098, 0.0344120, 0.0859595, -0.3674193, + -0.2670749, 0.7774072, -0.4649991, -0.2947517, 0.7166164, + 0.4890306}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{77.331767, 43.879146, 39.038245, 23.017341, - 23.016667, 13.120480, - 13.118232, 9.144629, 4.600151, 3.378836, - 1.434936, 0.962057}, + 23.016667, 13.120480, 13.118232, 9.144629, + 4.600151, 3.378836, 1.434936, 0.962057}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-0.0064626, -0.0019930, 0.0006432, -0.0001589, 0.0001014}, - {-0.7587573, -0.3891162, 0.1961518, -0.0837354, 0.0227372}, - {-0.2533289, -0.2484193, 0.1322456, -0.0547555, 0.0159566}, - {-0.0279196, 0.8190471, -0.4991285, 0.2292839, -0.0634256}, - {0.0186526, 0.2541202, -0.3359387, 0.2003211, -0.0485307}, - {0.0070199, -0.0927949, 0.5089767, -0.0086403, 0.0238021}, - {-0.0098684, 0.2246144, -0.2343160, 0.1417611, -0.0623101}, - {-0.0019658, 0.0132236, 0.9052883, -1.1359968, 0.3290626}, - {0.0002409, -0.0010616, 0.0161545, 0.9326104, -0.2744868}, - {-0.0001225, 0.0003731, -0.0040087, 0.4395444, -0.2762268}, - {0.0000222, -0.0000563, 0.0004757, 0.0050712, 0.6733935}, - {-0.0000106, 0.0000261, -0.0002207, -0.0011365, - 0.4608023}}, + std::vector{ + 0.0341165, 0.9609275, 0.0068733, 0.0013863, -0.0011885, + 0.0011064, -0.0007403, 0.0003585, -0.0003104, 0.0000583, + -0.0000389, 0.0000087, -0.0000036, -0.0064626, -0.7587573, + -0.2533289, -0.0279196, 0.0186526, 0.0070199, -0.0098684, + -0.0019658, 0.0002409, -0.0001225, 0.0000222, -0.0000106, + 0.0061976, 0.4807398, 0.4887512, 0.1183975, -0.0303032, + 0.0103129, -0.0020116, 0.0006383, -0.0001485, 0.0199837, + 0.2393246, 0.3989225, -0.4013883, 0.8246315, 0.0164899, + -0.0131842, 0.3570209, 0.2516096, -1.1526401, -0.1029109, + -0.0127695, 0.0055944, -0.0009181, 0.0008509, -0.0001609, + 0.0000966, -0.0000202, 0.0000084, -0.0019930, -0.3891162, + -0.2484193, 0.8190471, 0.2541202, -0.0927949, 0.2246144, + 0.0132236, -0.0010616, 0.0003731, -0.0000563, 0.0000261, + -0.0025577, -0.2564407, -0.2947678, 0.1409257, 0.5729942, + 0.4192902, 0.0259087, -0.0024127, 0.0004005, -0.0045474, + 0.1676222, 0.1335414, -0.5976714, -0.4346625, 0.4668267, + 0.9293840, 0.0417890, -0.0208257, 0.0018976, -0.0012839, + 0.0002627, -0.0001055, 0.0006432, 0.1961518, 0.1322456, + -0.4991285, -0.3359387, 0.5089767, -0.2343160, 0.9052883, + 0.0161545, -0.0040087, 0.0004757, -0.0002207, 0.0009800, + 0.0929027, 0.1130701, -0.0842736, -0.2072524, -0.3041246, + 0.4251471, 0.6482395, 0.1595972, 0.0016852, -0.0835377, + -0.0695053, 0.3075901, 0.2536983, 0.1503135, -1.4522977, + -0.0015770, 1.4684493, 0.0267628, -0.0098271, 0.0013465, + -0.0005222, -0.0001589, -0.0837354, -0.0547555, 0.2292839, + 0.2003211, -0.0086403, 0.1417611, -1.1359968, 0.9326104, + 0.4395444, 0.0050712, -0.0011365, -0.0006315, 0.0371747, + 0.0315991, -0.1391048, -0.1111024, -0.2091749, 1.0094573, + 0.6240979, -1.9777161, 1.1542176, 0.2728694, 0.0017622, + -0.0000350, 0.0001014, 0.0227372, 0.0159566, -0.0634256, + -0.0485307, 0.0238021, -0.0623101, 0.3290626, -0.2744868, + -0.2762268, 0.6733935, 0.4608023, 0.0000292, -0.0119129, + -0.0107393, 0.0464098, 0.0344120, 0.0859595, -0.3674193, + -0.2670749, 0.7774072, -0.4649991, -0.2947517, 0.7166164, + 0.4890306}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 0}), SlaterTypeAtomicShell( @@ -2654,28 +4571,84 @@ static const std::map k00heavy{ 12.051763, 9.043747, 5.731630, 3.700914, 2.334962}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {0.0061976, -0.0025577, 0.0009800}, - {0.4807398, -0.2564407, 0.0929027}, - {0.4887512, -0.2947678, 0.1130701}, - {0.1183975, 0.1409257, -0.0842736}, - {-0.0303032, 0.5729942, -0.2072524}, - {0.0103129, 0.4192902, -0.3041246}, - {-0.0020116, 0.0259087, 0.4251471}, - {0.0006383, -0.0024127, 0.6482395}, - {-0.0001485, 0.0004005, 0.1595972}}, + std::vector{ + 0.0341165, 0.9609275, 0.0068733, 0.0013863, -0.0011885, + 0.0011064, -0.0007403, 0.0003585, -0.0003104, 0.0000583, + -0.0000389, 0.0000087, -0.0000036, -0.0064626, -0.7587573, + -0.2533289, -0.0279196, 0.0186526, 0.0070199, -0.0098684, + -0.0019658, 0.0002409, -0.0001225, 0.0000222, -0.0000106, + 0.0061976, 0.4807398, 0.4887512, 0.1183975, -0.0303032, + 0.0103129, -0.0020116, 0.0006383, -0.0001485, 0.0199837, + 0.2393246, 0.3989225, -0.4013883, 0.8246315, 0.0164899, + -0.0131842, 0.3570209, 0.2516096, -1.1526401, -0.1029109, + -0.0127695, 0.0055944, -0.0009181, 0.0008509, -0.0001609, + 0.0000966, -0.0000202, 0.0000084, -0.0019930, -0.3891162, + -0.2484193, 0.8190471, 0.2541202, -0.0927949, 0.2246144, + 0.0132236, -0.0010616, 0.0003731, -0.0000563, 0.0000261, + -0.0025577, -0.2564407, -0.2947678, 0.1409257, 0.5729942, + 0.4192902, 0.0259087, -0.0024127, 0.0004005, -0.0045474, + 0.1676222, 0.1335414, -0.5976714, -0.4346625, 0.4668267, + 0.9293840, 0.0417890, -0.0208257, 0.0018976, -0.0012839, + 0.0002627, -0.0001055, 0.0006432, 0.1961518, 0.1322456, + -0.4991285, -0.3359387, 0.5089767, -0.2343160, 0.9052883, + 0.0161545, -0.0040087, 0.0004757, -0.0002207, 0.0009800, + 0.0929027, 0.1130701, -0.0842736, -0.2072524, -0.3041246, + 0.4251471, 0.6482395, 0.1595972, 0.0016852, -0.0835377, + -0.0695053, 0.3075901, 0.2536983, 0.1503135, -1.4522977, + -0.0015770, 1.4684493, 0.0267628, -0.0098271, 0.0013465, + -0.0005222, -0.0001589, -0.0837354, -0.0547555, 0.2292839, + 0.2003211, -0.0086403, 0.1417611, -1.1359968, 0.9326104, + 0.4395444, 0.0050712, -0.0011365, -0.0006315, 0.0371747, + 0.0315991, -0.1391048, -0.1111024, -0.2091749, 1.0094573, + 0.6240979, -1.9777161, 1.1542176, 0.2728694, 0.0017622, + -0.0000350, 0.0001014, 0.0227372, 0.0159566, -0.0634256, + -0.0485307, 0.0238021, -0.0623101, 0.3290626, -0.2744868, + -0.2762268, 0.6733935, 0.4608023, 0.0000292, -0.0119129, + -0.0107393, 0.0464098, 0.0344120, 0.0859595, -0.3674193, + -0.2670749, 0.7774072, -0.4649991, -0.2947517, 0.7166164, + 0.4890306}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, std::vector{27.764767, 16.963291, 11.441274, 7.601823, 6.885683, 4.337840}, std::vector{4, 4, 4, 5, 4, 4}, - std::vector>{{0.0199837}, - {0.2393246}, - {0.3989225}, - {-0.4013883}, - {0.8246315}, - {0.0164899}}, + std::vector{ + 0.0341165, 0.9609275, 0.0068733, 0.0013863, -0.0011885, + 0.0011064, -0.0007403, 0.0003585, -0.0003104, 0.0000583, + -0.0000389, 0.0000087, -0.0000036, -0.0064626, -0.7587573, + -0.2533289, -0.0279196, 0.0186526, 0.0070199, -0.0098684, + -0.0019658, 0.0002409, -0.0001225, 0.0000222, -0.0000106, + 0.0061976, 0.4807398, 0.4887512, 0.1183975, -0.0303032, + 0.0103129, -0.0020116, 0.0006383, -0.0001485, 0.0199837, + 0.2393246, 0.3989225, -0.4013883, 0.8246315, 0.0164899, + -0.0131842, 0.3570209, 0.2516096, -1.1526401, -0.1029109, + -0.0127695, 0.0055944, -0.0009181, 0.0008509, -0.0001609, + 0.0000966, -0.0000202, 0.0000084, -0.0019930, -0.3891162, + -0.2484193, 0.8190471, 0.2541202, -0.0927949, 0.2246144, + 0.0132236, -0.0010616, 0.0003731, -0.0000563, 0.0000261, + -0.0025577, -0.2564407, -0.2947678, 0.1409257, 0.5729942, + 0.4192902, 0.0259087, -0.0024127, 0.0004005, -0.0045474, + 0.1676222, 0.1335414, -0.5976714, -0.4346625, 0.4668267, + 0.9293840, 0.0417890, -0.0208257, 0.0018976, -0.0012839, + 0.0002627, -0.0001055, 0.0006432, 0.1961518, 0.1322456, + -0.4991285, -0.3359387, 0.5089767, -0.2343160, 0.9052883, + 0.0161545, -0.0040087, 0.0004757, -0.0002207, 0.0009800, + 0.0929027, 0.1130701, -0.0842736, -0.2072524, -0.3041246, + 0.4251471, 0.6482395, 0.1595972, 0.0016852, -0.0835377, + -0.0695053, 0.3075901, 0.2536983, 0.1503135, -1.4522977, + -0.0015770, 1.4684493, 0.0267628, -0.0098271, 0.0013465, + -0.0005222, -0.0001589, -0.0837354, -0.0547555, 0.2292839, + 0.2003211, -0.0086403, 0.1417611, -1.1359968, 0.9326104, + 0.4395444, 0.0050712, -0.0011365, -0.0006315, 0.0371747, + 0.0315991, -0.1391048, -0.1111024, -0.2091749, 1.0094573, + 0.6240979, -1.9777161, 1.1542176, 0.2728694, 0.0017622, + -0.0000350, 0.0001014, 0.0227372, 0.0159566, -0.0634256, + -0.0485307, 0.0238021, -0.0623101, 0.3290626, -0.2744868, + -0.2762268, 0.6733935, 0.4608023, 0.0000292, -0.0119129, + -0.0107393, 0.0464098, 0.0344120, 0.0859595, -0.3674193, + -0.2670749, 0.7774072, -0.4649991, -0.2947517, 0.7166164, + 0.4890306}, std::vector{7}, std::vector{7})})}, {84, SlaterTypeAtom( @@ -2695,55 +4668,86 @@ static const std::map k00heavy{ 1.941823, 1.311138}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3}, - std::vector>{ - {.0335408, -.0132086, -.0045048, .0017741, -.0007062, - .0000656}, - {.9615019, .3571771, .1678249, -.0840791, .0379697, - -.0127827}, - {.0068756, .2522884, .1342005, -.0698208, .0321115, - -.0114235}, - {.0013521, -1.1551544, -.6000423, .3092412, -.1416106, - .0495083}, - {-.0011684, -.1011324, -.4375175, .2587271, -.1155746, - .0377170}, - {.0011211, -.0123808, .5051071, .1361868, -.2107195, - .0919189}, - {-.0007610, .0055687, .8955109, -1.4646827, 1.0493009, - -.4029773}, - {.0003794, -.0009340, .0413751, -.0309827, .6851864, - -.3088320}, - {-.0003299, .0008642, -.0208043, 1.5144703, -2.0872272, - .8665087}, - {.0000625, -.0001658, .0018627, .0284194, 1.2363985, - -.5170948}, - {-.0000436, .0001040, -.0013213, -.0112159, .2042944, - -.3256025}, - {.0000106, -.0000235, .0002993, .0016712, .0024488, - .7528444}, - {-.0000041, .0000091, -.0001107, -.0006029, -.0000500, - .4946105}}, + std::vector{ + .0335408, .9615019, .0068756, .0013521, -.0011684, + .0011211, -.0007610, .0003794, -.0003299, .0000625, + -.0000436, .0000106, -.0000041, -.0063816, -.7592460, + -.2525362, -.0281619, .0186763, .0071009, -.0098751, + -.0020497, .0002733, -.0001476, .0000249, -.0000103, + .0057382, .4765483, .4902017, .1227910, -.0320613, + .0109043, -.0021636, .0006820, -.0001524, .0200415, + .2474073, .4301177, -.3205019, .7061270, .0151366, + -.0132086, .3571771, .2522884, -1.1551544, -.1011324, + -.0123808, .0055687, -.0009340, .0008642, -.0001658, + .0001040, -.0000235, .0000091, -.0019674, -.3899429, + -.2484097, .8002590, .2686797, -.0967825, .2327227, + .0141570, -.0012369, .0004802, -.0000658, .0000267, + -.0023535, -.2556703, -.2975487, .1274900, .5706160, + .4318088, .0276584, -.0026435, .0003925, -.0045048, + .1678249, .1342005, -.6000423, -.4375175, .5051071, + .8955109, .0413751, -.0208043, .0018627, -.0013213, + .0002993, -.0001107, .0006349, .1973572, .1326497, + -.4857414, -.3423486, .5267164, -.2686136, .9121452, + .0173308, -.0048511, .0005101, -.0002152, .0009415, + .0957653, .1182219, -.0825814, -.2104055, -.3292536, + .4234817, .6691334, .1458308, .0017741, -.0840791, + -.0698208, .3092412, .2587271, .1361868, -1.4646827, + -.0309827, 1.5144703, .0284194, -.0112159, .0016712, + -.0006029, -.0001587, -.0857188, -.0558509, .2268617, + .2065815, -.0121839, .1704978, -1.1851851, .9634369, + .4232643, .0061022, -.0005230, -.0007062, .0379697, + .0321115, -.1416106, -.1155746, -.2107195, 1.0493009, + .6851864, -2.0872272, 1.2363985, .2042944, .0024488, + -.0000500, .0000931, .0249714, .0171766, -.0671607, + -.0558279, .0196048, -.0721005, .3755436, -.2966141, + -.3238386, .6651437, .5033076, .0000656, -.0127827, + -.0114235, .0495083, .0377170, .0919189, -.4029773, + -.3088320, .8665087, -.5170948, -.3256025, .7528444, + .4946105}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{78.287503, 44.424063, 39.555229, 23.458904, - 23.448994, 13.364416, - 13.363421, 9.337108, 4.710557, 3.530875, - 1.603240, 1.031749}, + 23.448994, 13.364416, 13.363421, 9.337108, + 4.710557, 3.530875, 1.603240, 1.031749}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-.0063816, -.0019674, .0006349, -.0001587, .0000931}, - {-.7592460, -.3899429, .1973572, -.0857188, .0249714}, - {-.2525362, -.2484097, .1326497, -.0558509, .0171766}, - {-.0281619, .8002590, -.4857414, .2268617, -.0671607}, - {.0186763, .2686797, -.3423486, .2065815, -.0558279}, - {.0071009, -.0967825, .5267164, -.0121839, .0196048}, - {-.0098751, .2327227, -.2686136, .1704978, -.0721005}, - {-.0020497, .0141570, .9121452, -1.1851851, .3755436}, - {.0002733, -.0012369, .0173308, .9634369, -.2966141}, - {-.0001476, .0004802, -.0048511, .4232643, -.3238386}, - {.0000249, -.0000658, .0005101, .0061022, .6651437}, - {-.0000103, .0000267, -.0002152, -.0005230, .5033076}}, + std::vector{ + .0335408, .9615019, .0068756, .0013521, -.0011684, + .0011211, -.0007610, .0003794, -.0003299, .0000625, + -.0000436, .0000106, -.0000041, -.0063816, -.7592460, + -.2525362, -.0281619, .0186763, .0071009, -.0098751, + -.0020497, .0002733, -.0001476, .0000249, -.0000103, + .0057382, .4765483, .4902017, .1227910, -.0320613, + .0109043, -.0021636, .0006820, -.0001524, .0200415, + .2474073, .4301177, -.3205019, .7061270, .0151366, + -.0132086, .3571771, .2522884, -1.1551544, -.1011324, + -.0123808, .0055687, -.0009340, .0008642, -.0001658, + .0001040, -.0000235, .0000091, -.0019674, -.3899429, + -.2484097, .8002590, .2686797, -.0967825, .2327227, + .0141570, -.0012369, .0004802, -.0000658, .0000267, + -.0023535, -.2556703, -.2975487, .1274900, .5706160, + .4318088, .0276584, -.0026435, .0003925, -.0045048, + .1678249, .1342005, -.6000423, -.4375175, .5051071, + .8955109, .0413751, -.0208043, .0018627, -.0013213, + .0002993, -.0001107, .0006349, .1973572, .1326497, + -.4857414, -.3423486, .5267164, -.2686136, .9121452, + .0173308, -.0048511, .0005101, -.0002152, .0009415, + .0957653, .1182219, -.0825814, -.2104055, -.3292536, + .4234817, .6691334, .1458308, .0017741, -.0840791, + -.0698208, .3092412, .2587271, .1361868, -1.4646827, + -.0309827, 1.5144703, .0284194, -.0112159, .0016712, + -.0006029, -.0001587, -.0857188, -.0558509, .2268617, + .2065815, -.0121839, .1704978, -1.1851851, .9634369, + .4232643, .0061022, -.0005230, -.0007062, .0379697, + .0321115, -.1416106, -.1155746, -.2107195, 1.0493009, + .6851864, -2.0872272, 1.2363985, .2042944, .0024488, + -.0000500, .0000931, .0249714, .0171766, -.0671607, + -.0558279, .0196048, -.0721005, .3755436, -.2966141, + -.3238386, .6651437, .5033076, .0000656, -.0127827, + -.0114235, .0495083, .0377170, .0919189, -.4029773, + -.3088320, .8665087, -.5170948, -.3256025, .7528444, + .4946105}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 1}), SlaterTypeAtomicShell( @@ -2752,29 +4756,85 @@ static const std::map k00heavy{ 12.359076, 9.303793, 5.946018, 3.885400, 2.463053}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0057382, -.0023535, .0009415}, - {.4765483, -.2556703, .0957653}, - {.4902017, -.2975487, .1182219}, - {.1227910, .1274900, -.0825814}, - {-.0320613, .5706160, -.2104055}, - {.0109043, .4318088, -.3292536}, - {-.0021636, .0276584, .4234817}, - {.0006820, -.0026435, .6691334}, - {-.0001524, .0003925, .1458308}}, + std::vector{ + .0335408, .9615019, .0068756, .0013521, -.0011684, + .0011211, -.0007610, .0003794, -.0003299, .0000625, + -.0000436, .0000106, -.0000041, -.0063816, -.7592460, + -.2525362, -.0281619, .0186763, .0071009, -.0098751, + -.0020497, .0002733, -.0001476, .0000249, -.0000103, + .0057382, .4765483, .4902017, .1227910, -.0320613, + .0109043, -.0021636, .0006820, -.0001524, .0200415, + .2474073, .4301177, -.3205019, .7061270, .0151366, + -.0132086, .3571771, .2522884, -1.1551544, -.1011324, + -.0123808, .0055687, -.0009340, .0008642, -.0001658, + .0001040, -.0000235, .0000091, -.0019674, -.3899429, + -.2484097, .8002590, .2686797, -.0967825, .2327227, + .0141570, -.0012369, .0004802, -.0000658, .0000267, + -.0023535, -.2556703, -.2975487, .1274900, .5706160, + .4318088, .0276584, -.0026435, .0003925, -.0045048, + .1678249, .1342005, -.6000423, -.4375175, .5051071, + .8955109, .0413751, -.0208043, .0018627, -.0013213, + .0002993, -.0001107, .0006349, .1973572, .1326497, + -.4857414, -.3423486, .5267164, -.2686136, .9121452, + .0173308, -.0048511, .0005101, -.0002152, .0009415, + .0957653, .1182219, -.0825814, -.2104055, -.3292536, + .4234817, .6691334, .1458308, .0017741, -.0840791, + -.0698208, .3092412, .2587271, .1361868, -1.4646827, + -.0309827, 1.5144703, .0284194, -.0112159, .0016712, + -.0006029, -.0001587, -.0857188, -.0558509, .2268617, + .2065815, -.0121839, .1704978, -1.1851851, .9634369, + .4232643, .0061022, -.0005230, -.0007062, .0379697, + .0321115, -.1416106, -.1155746, -.2107195, 1.0493009, + .6851864, -2.0872272, 1.2363985, .2042944, .0024488, + -.0000500, .0000931, .0249714, .0171766, -.0671607, + -.0558279, .0196048, -.0721005, .3755436, -.2966141, + -.3238386, .6651437, .5033076, .0000656, -.0127827, + -.0114235, .0495083, .0377170, .0919189, -.4029773, + -.3088320, .8665087, -.5170948, -.3256025, .7528444, + .4946105}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), - SlaterTypeAtomicShell(3, - std::vector{28.178564, 17.204040, - 11.459603, 7.676215, - 6.997082, 4.545544}, - std::vector{4, 4, 4, 5, 4, 4}, - std::vector>{{.0200415}, - {.2474073}, - {.4301177}, - {-.3205019}, - {.7061270}, - {.0151366}}, - std::vector{7}, std::vector{7})})}, + SlaterTypeAtomicShell( + 3, + std::vector{28.178564, 17.204040, 11.459603, 7.676215, + 6.997082, 4.545544}, + std::vector{4, 4, 4, 5, 4, 4}, + std::vector{ + .0335408, .9615019, .0068756, .0013521, -.0011684, + .0011211, -.0007610, .0003794, -.0003299, .0000625, + -.0000436, .0000106, -.0000041, -.0063816, -.7592460, + -.2525362, -.0281619, .0186763, .0071009, -.0098751, + -.0020497, .0002733, -.0001476, .0000249, -.0000103, + .0057382, .4765483, .4902017, .1227910, -.0320613, + .0109043, -.0021636, .0006820, -.0001524, .0200415, + .2474073, .4301177, -.3205019, .7061270, .0151366, + -.0132086, .3571771, .2522884, -1.1551544, -.1011324, + -.0123808, .0055687, -.0009340, .0008642, -.0001658, + .0001040, -.0000235, .0000091, -.0019674, -.3899429, + -.2484097, .8002590, .2686797, -.0967825, .2327227, + .0141570, -.0012369, .0004802, -.0000658, .0000267, + -.0023535, -.2556703, -.2975487, .1274900, .5706160, + .4318088, .0276584, -.0026435, .0003925, -.0045048, + .1678249, .1342005, -.6000423, -.4375175, .5051071, + .8955109, .0413751, -.0208043, .0018627, -.0013213, + .0002993, -.0001107, .0006349, .1973572, .1326497, + -.4857414, -.3423486, .5267164, -.2686136, .9121452, + .0173308, -.0048511, .0005101, -.0002152, .0009415, + .0957653, .1182219, -.0825814, -.2104055, -.3292536, + .4234817, .6691334, .1458308, .0017741, -.0840791, + -.0698208, .3092412, .2587271, .1361868, -1.4646827, + -.0309827, 1.5144703, .0284194, -.0112159, .0016712, + -.0006029, -.0001587, -.0857188, -.0558509, .2268617, + .2065815, -.0121839, .1704978, -1.1851851, .9634369, + .4232643, .0061022, -.0005230, -.0007062, .0379697, + .0321115, -.1416106, -.1155746, -.2107195, 1.0493009, + .6851864, -2.0872272, 1.2363985, .2042944, .0024488, + -.0000500, .0000931, .0249714, .0171766, -.0671607, + -.0558279, .0196048, -.0721005, .3755436, -.2966141, + -.3238386, .6651437, .5033076, .0000656, -.0127827, + -.0114235, .0495083, .0377170, .0919189, -.4029773, + -.3088320, .8665087, -.5170948, -.3256025, .7528444, + .4946105}, + std::vector{7}, std::vector{7})})}, {85, SlaterTypeAtom( 85, @@ -2793,55 +4853,86 @@ static const std::map k00heavy{ 2.082126, 1.407323}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3}, - std::vector>{ - {.0332539, -.0132611, -.0045107, .0018432, -.0007539, - .0000881}, - {.9617942, .3573754, .1680981, -.0845897, .0387139, - -.0135492}, - {.0068748, .2527617, .1346376, -.0701147, .0326496, - -.0120534}, - {.0013090, -1.1579306, -.6022614, .3110138, -.1442413, - .0523611}, - {-.0011376, -.0987201, -.4403680, .2630913, -.1193767, - .0405555}, - {.0011100, -.0121631, .5393304, .1215167, -.2128304, - .0976171}, - {-.0007588, .0055686, .8659456, -1.4765875, 1.0930937, - -.4386258}, - {.0003992, -.0009848, .0407013, -.0602258, .7598802, - -.3560886}, - {-.0003512, .0009134, -.0207425, 1.5606882, -2.2158759, - .9606495}, - {.0000696, -.0001828, .0018652, .0308147, 1.2910016, - -.5438141}, - {-.0000505, .0001198, -.0013795, -.0130400, .1649685, - -.3757999}, - {.0000123, -.0000267, .0003135, .0018798, .0046114, - .7766703}, - {-.0000045, .0000098, -.0001078, -.0006396, -.0003687, - .5104669}}, + std::vector{ + .0332539, .9617942, .0068748, .0013090, -.0011376, + .0011100, -.0007588, .0003992, -.0003512, .0000696, + -.0000505, .0000123, -.0000045, -.0062490, -.7574734, + -.2538335, -.0292880, .0192391, .0075516, -.0102374, + -.0021982, .0003212, -.0001814, .0000296, -.0000111, + .0053403, .4733143, .4914435, .1264566, -.0341821, + .0117780, -.0023889, .0007335, -.0001555, .0199313, + .2520908, .4552758, -.2580323, .6140219, .0147295, + -.0132611, .3573754, .2527617, -1.1579306, -.0987201, + -.0121631, .0055686, -.0009848, .0009134, -.0001828, + .0001198, -.0000267, .0000098, -.0019388, -.3895107, + -.2485208, .7771505, .2861947, -.1079335, .2472330, + .0157603, -.0015395, .0006590, -.0000877, .0000329, + -.0021762, -.2553726, -.3002285, .1187754, .5691878, + .4388858, .0296509, -.0027925, .0003621, -.0045107, + .1680981, .1346376, -.6022614, -.4403680, .5393304, + .8659456, .0407013, -.0207425, .0018652, -.0013795, + .0003135, -.0001078, .0006246, .1979189, .1329574, + -.4691949, -.3498446, .5641122, -.3049989, .9018454, + .0177679, -.0053807, .0005156, -.0002131, .0009046, + .0985443, .1230827, -.0826159, -.2121996, -.3541969, + .4155763, .6923676, .1384108, .0018432, -.0845897, + -.0701147, .3110138, .2630913, .1215167, -1.4765875, + -.0602258, 1.5606882, .0308147, -.0130400, .0018798, + -.0006396, -.0001591, -.0873686, -.0569077, .2219954, + .2120916, -.0329344, .2050841, -1.2239384, 1.0044047, + .3997921, .0074286, -.0000056, -.0007539, .0387139, + .0326496, -.1442413, -.1193767, -.2128304, 1.0930937, + .7598802, -2.2158759, 1.2910016, .1649685, .0046114, + -.0003687, .0000880, .0270169, .0183706, -.0696780, + -.0624260, .0226124, -.0857368, .4179668, -.3191468, + -.3710492, .6788741, .5205260, .0000881, -.0135492, + -.0120534, .0523611, .0405555, .0976171, -.4386258, + -.3560886, .9606495, -.5438141, -.3757999, .7766703, + .5104669}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{79.295777, 45.026511, 40.133432, 23.914315, - 23.911162, 13.577284, - 13.501981, 9.503258, 4.822702, 3.674635, - 1.751098, 1.110812}, + 23.911162, 13.577284, 13.501981, 9.503258, + 4.822702, 3.674635, 1.751098, 1.110812}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-.0062490, -.0019388, .0006246, -.0001591, .0000880}, - {-.7574734, -.3895107, .1979189, -.0873686, .0270169}, - {-.2538335, -.2485208, .1329574, -.0569077, .0183706}, - {-.0292880, .7771505, -.4691949, .2219954, -.0696780}, - {.0192391, .2861947, -.3498446, .2120916, -.0624260}, - {.0075516, -.1079335, .5641122, -.0329344, .0226124}, - {-.0102374, .2472330, -.3049989, .2050841, -.0857368}, - {-.0021982, .0157603, .9018454, -1.2239384, .4179668}, - {.0003212, -.0015395, .0177679, 1.0044047, -.3191468}, - {-.0001814, .0006590, -.0053807, .3997921, -.3710492}, - {.0000296, -.0000877, .0005156, .0074286, .6788741}, - {-.0000111, .0000329, -.0002131, -.0000056, .5205260}}, + std::vector{ + .0332539, .9617942, .0068748, .0013090, -.0011376, + .0011100, -.0007588, .0003992, -.0003512, .0000696, + -.0000505, .0000123, -.0000045, -.0062490, -.7574734, + -.2538335, -.0292880, .0192391, .0075516, -.0102374, + -.0021982, .0003212, -.0001814, .0000296, -.0000111, + .0053403, .4733143, .4914435, .1264566, -.0341821, + .0117780, -.0023889, .0007335, -.0001555, .0199313, + .2520908, .4552758, -.2580323, .6140219, .0147295, + -.0132611, .3573754, .2527617, -1.1579306, -.0987201, + -.0121631, .0055686, -.0009848, .0009134, -.0001828, + .0001198, -.0000267, .0000098, -.0019388, -.3895107, + -.2485208, .7771505, .2861947, -.1079335, .2472330, + .0157603, -.0015395, .0006590, -.0000877, .0000329, + -.0021762, -.2553726, -.3002285, .1187754, .5691878, + .4388858, .0296509, -.0027925, .0003621, -.0045107, + .1680981, .1346376, -.6022614, -.4403680, .5393304, + .8659456, .0407013, -.0207425, .0018652, -.0013795, + .0003135, -.0001078, .0006246, .1979189, .1329574, + -.4691949, -.3498446, .5641122, -.3049989, .9018454, + .0177679, -.0053807, .0005156, -.0002131, .0009046, + .0985443, .1230827, -.0826159, -.2121996, -.3541969, + .4155763, .6923676, .1384108, .0018432, -.0845897, + -.0701147, .3110138, .2630913, .1215167, -1.4765875, + -.0602258, 1.5606882, .0308147, -.0130400, .0018798, + -.0006396, -.0001591, -.0873686, -.0569077, .2219954, + .2120916, -.0329344, .2050841, -1.2239384, 1.0044047, + .3997921, .0074286, -.0000056, -.0007539, .0387139, + .0326496, -.1442413, -.1193767, -.2128304, 1.0930937, + .7598802, -2.2158759, 1.2910016, .1649685, .0046114, + -.0003687, .0000880, .0270169, .0183706, -.0696780, + -.0624260, .0226124, -.0857368, .4179668, -.3191468, + -.3710492, .6788741, .5205260, .0000881, -.0135492, + -.0120534, .0523611, .0405555, .0976171, -.4386258, + -.3560886, .9606495, -.5438141, -.3757999, .7766703, + .5104669}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 2}), SlaterTypeAtomicShell( @@ -2850,29 +4941,85 @@ static const std::map k00heavy{ 12.631391, 9.553285, 6.184273, 4.084597, 2.594201}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0053403, -.0021762, .0009046}, - {.4733143, -.2553726, .0985443}, - {.4914435, -.3002285, .1230827}, - {.1264566, .1187754, -.0826159}, - {-.0341821, .5691878, -.2121996}, - {.0117780, .4388858, -.3541969}, - {-.0023889, .0296509, .4155763}, - {.0007335, -.0027925, .6923676}, - {-.0001555, .0003621, .1384108}}, + std::vector{ + .0332539, .9617942, .0068748, .0013090, -.0011376, + .0011100, -.0007588, .0003992, -.0003512, .0000696, + -.0000505, .0000123, -.0000045, -.0062490, -.7574734, + -.2538335, -.0292880, .0192391, .0075516, -.0102374, + -.0021982, .0003212, -.0001814, .0000296, -.0000111, + .0053403, .4733143, .4914435, .1264566, -.0341821, + .0117780, -.0023889, .0007335, -.0001555, .0199313, + .2520908, .4552758, -.2580323, .6140219, .0147295, + -.0132611, .3573754, .2527617, -1.1579306, -.0987201, + -.0121631, .0055686, -.0009848, .0009134, -.0001828, + .0001198, -.0000267, .0000098, -.0019388, -.3895107, + -.2485208, .7771505, .2861947, -.1079335, .2472330, + .0157603, -.0015395, .0006590, -.0000877, .0000329, + -.0021762, -.2553726, -.3002285, .1187754, .5691878, + .4388858, .0296509, -.0027925, .0003621, -.0045107, + .1680981, .1346376, -.6022614, -.4403680, .5393304, + .8659456, .0407013, -.0207425, .0018652, -.0013795, + .0003135, -.0001078, .0006246, .1979189, .1329574, + -.4691949, -.3498446, .5641122, -.3049989, .9018454, + .0177679, -.0053807, .0005156, -.0002131, .0009046, + .0985443, .1230827, -.0826159, -.2121996, -.3541969, + .4155763, .6923676, .1384108, .0018432, -.0845897, + -.0701147, .3110138, .2630913, .1215167, -1.4765875, + -.0602258, 1.5606882, .0308147, -.0130400, .0018798, + -.0006396, -.0001591, -.0873686, -.0569077, .2219954, + .2120916, -.0329344, .2050841, -1.2239384, 1.0044047, + .3997921, .0074286, -.0000056, -.0007539, .0387139, + .0326496, -.1442413, -.1193767, -.2128304, 1.0930937, + .7598802, -2.2158759, 1.2910016, .1649685, .0046114, + -.0003687, .0000880, .0270169, .0183706, -.0696780, + -.0624260, .0226124, -.0857368, .4179668, -.3191468, + -.3710492, .6788741, .5205260, .0000881, -.0135492, + -.0120534, .0523611, .0405555, .0976171, -.4386258, + -.3560886, .9606495, -.5438141, -.3757999, .7766703, + .5104669}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), - SlaterTypeAtomicShell(3, - std::vector{28.618551, 17.482248, - 11.555443, 7.769969, - 7.135223, 4.780973}, - std::vector{4, 4, 4, 5, 4, 4}, - std::vector>{{.0199313}, - {.2520908}, - {.4552758}, - {-.2580323}, - {.6140219}, - {.0147295}}, - std::vector{7}, std::vector{7})})}, + SlaterTypeAtomicShell( + 3, + std::vector{28.618551, 17.482248, 11.555443, 7.769969, + 7.135223, 4.780973}, + std::vector{4, 4, 4, 5, 4, 4}, + std::vector{ + .0332539, .9617942, .0068748, .0013090, -.0011376, + .0011100, -.0007588, .0003992, -.0003512, .0000696, + -.0000505, .0000123, -.0000045, -.0062490, -.7574734, + -.2538335, -.0292880, .0192391, .0075516, -.0102374, + -.0021982, .0003212, -.0001814, .0000296, -.0000111, + .0053403, .4733143, .4914435, .1264566, -.0341821, + .0117780, -.0023889, .0007335, -.0001555, .0199313, + .2520908, .4552758, -.2580323, .6140219, .0147295, + -.0132611, .3573754, .2527617, -1.1579306, -.0987201, + -.0121631, .0055686, -.0009848, .0009134, -.0001828, + .0001198, -.0000267, .0000098, -.0019388, -.3895107, + -.2485208, .7771505, .2861947, -.1079335, .2472330, + .0157603, -.0015395, .0006590, -.0000877, .0000329, + -.0021762, -.2553726, -.3002285, .1187754, .5691878, + .4388858, .0296509, -.0027925, .0003621, -.0045107, + .1680981, .1346376, -.6022614, -.4403680, .5393304, + .8659456, .0407013, -.0207425, .0018652, -.0013795, + .0003135, -.0001078, .0006246, .1979189, .1329574, + -.4691949, -.3498446, .5641122, -.3049989, .9018454, + .0177679, -.0053807, .0005156, -.0002131, .0009046, + .0985443, .1230827, -.0826159, -.2121996, -.3541969, + .4155763, .6923676, .1384108, .0018432, -.0845897, + -.0701147, .3110138, .2630913, .1215167, -1.4765875, + -.0602258, 1.5606882, .0308147, -.0130400, .0018798, + -.0006396, -.0001591, -.0873686, -.0569077, .2219954, + .2120916, -.0329344, .2050841, -1.2239384, 1.0044047, + .3997921, .0074286, -.0000056, -.0007539, .0387139, + .0326496, -.1442413, -.1193767, -.2128304, 1.0930937, + .7598802, -2.2158759, 1.2910016, .1649685, .0046114, + -.0003687, .0000880, .0270169, .0183706, -.0696780, + -.0624260, .0226124, -.0857368, .4179668, -.3191468, + -.3710492, .6788741, .5205260, .0000881, -.0135492, + -.0120534, .0523611, .0405555, .0976171, -.4386258, + -.3560886, .9606495, -.5438141, -.3757999, .7766703, + .5104669}, + std::vector{7}, std::vector{7})})}, {86, SlaterTypeAtom( 86, @@ -2891,55 +5038,86 @@ static const std::map k00heavy{ 2.209589, 1.500547}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3}, - std::vector>{ - {.0329517, -.0132734, -.0044568, .0019112, -.0007871, - .0000927}, - {.9621167, .3575218, .1682829, -.0850950, .0394232, - -.0142277}, - {.0068459, .2530795, .1350895, -.0703500, .0331817, - -.0126558}, - {.0012889, -1.1614697, -.6050995, .3129572, -.1469808, - .0550904}, - {-.0011281, -.0951595, -.4424084, .2675298, -.1230271, - .0430876}, - {.0011231, -.0122719, .5781020, .1024904, -.2149576, - .1033738}, - {-.0007716, .0057686, .8318804, -1.4863022, 1.1426708, - -.4758569}, - {.0004377, -.0011489, .0404208, -.0909855, .8500038, - -.4082278}, - {-.0003925, .0010701, -.0212498, 1.6097908, -2.3660702, - 1.0595089}, - {.0000864, -.0002351, .0020892, .0352439, 1.3240326, - -.5302389}, - {-.0000650, .0001625, -.0016019, -.0163650, .1479778, - -.4523669}, - {.0000137, -.0000312, .0003177, .0019142, .0078868, - .7912280}, - {-.0000048, .0000112, -.0001052, -.0006415, -.0008856, - .5253702}}, + std::vector{ + .0329517, .9621167, .0068459, .0012889, -.0011281, + .0011231, -.0007716, .0004377, -.0003925, .0000864, + -.0000650, .0000137, -.0000048, -.0060839, -.7571905, + -.2541249, -.0293931, .0190970, .0074416, -.0097954, + -.0024121, .0003923, -.0002254, .0000328, -.0000118, + .0048754, .4690494, .4931618, .1307111, -.0360688, + .0125107, -.0025997, .0007947, -.0001606, .0196357, + .2541992, .4806186, -.2542278, .5847619, .0099519, + -.0132734, .3575218, .2530795, -1.1614697, -.0951595, + -.0122719, .0057686, -.0011489, .0010701, -.0002351, + .0001625, -.0000312, .0000112, -.0018905, -.3898567, + -.2490845, .7684302, .2948713, -.1090586, .2464512, + .0185618, -.0020462, .0009345, -.0001130, .0000390, + -.0019690, -.2544344, -.3030732, .1072420, .5705827, + .4463191, .0308617, -.0029764, .0003347, -.0044568, + .1682829, .1350895, -.6050995, -.4424084, .5781020, + .8318804, .0404208, -.0212498, .0020892, -.0016019, + .0003177, -.0001052, .0006080, .1988549, .1336683, + -.4647665, -.3566654, .5929499, -.2976463, .8663973, + .0182063, -.0057488, .0004838, -.0001703, .0008485, + .1008496, .1277505, -.0804229, -.2166253, -.3757659, + .4139341, .7097149, .1298232, .0019112, -.0850950, + -.0703500, .3129572, .2675298, .1024904, -1.4863022, + -.0909855, 1.6097908, .0352439, -.0163650, .0019142, + -.0006415, -.0001628, -.0891800, -.0582923, .2226259, + .2168487, -.0484333, .2237719, -1.2638682, .9945500, + .4358856, .0080774, -.0010911, -.0007871, .0394232, + .0331817, -.1469808, -.1230271, -.2149576, 1.1426708, + .8500038, -2.3660702, 1.3240326, .1479778, .0078868, + -.0008856, .0000892, .0287190, .0195278, -.0727009, + -.0669716, .0284913, -.0953641, .4509851, -.3030347, + -.4464629, .6989789, .5241515, .0000927, -.0142277, + -.0126558, .0550904, .0430876, .1033738, -.4758569, + -.4082278, 1.0595089, -.5302389, -.4523669, .7912280, + .5253702}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{80.413094, 45.595893, 40.661311, 24.299025, - 24.298213, 13.697119, - 13.696884, 9.640567, 4.991556, 3.885248, - 1.877545, 1.190797}, + 24.298213, 13.697119, 13.696884, 9.640567, + 4.991556, 3.885248, 1.877545, 1.190797}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-.0060839, -.0018905, .0006080, -.0001628, .0000892}, - {-.7571905, -.3898567, .1988549, -.0891800, .0287190}, - {-.2541249, -.2490845, .1336683, -.0582923, .0195278}, - {-.0293931, .7684302, -.4647665, .2226259, -.0727009}, - {.0190970, .2948713, -.3566654, .2168487, -.0669716}, - {.0074416, -.1090586, .5929499, -.0484333, .0284913}, - {-.0097954, .2464512, -.2976463, .2237719, -.0953641}, - {-.0024121, .0185618, .8663973, -1.2638682, .4509851}, - {.0003923, -.0020462, .0182063, .9945500, -.3030347}, - {-.0002254, .0009345, -.0057488, .4358856, -.4464629}, - {.0000328, -.0001130, .0004838, .0080774, .6989789}, - {-.0000118, .0000390, -.0001703, -.0010911, .5241515}}, + std::vector{ + .0329517, .9621167, .0068459, .0012889, -.0011281, + .0011231, -.0007716, .0004377, -.0003925, .0000864, + -.0000650, .0000137, -.0000048, -.0060839, -.7571905, + -.2541249, -.0293931, .0190970, .0074416, -.0097954, + -.0024121, .0003923, -.0002254, .0000328, -.0000118, + .0048754, .4690494, .4931618, .1307111, -.0360688, + .0125107, -.0025997, .0007947, -.0001606, .0196357, + .2541992, .4806186, -.2542278, .5847619, .0099519, + -.0132734, .3575218, .2530795, -1.1614697, -.0951595, + -.0122719, .0057686, -.0011489, .0010701, -.0002351, + .0001625, -.0000312, .0000112, -.0018905, -.3898567, + -.2490845, .7684302, .2948713, -.1090586, .2464512, + .0185618, -.0020462, .0009345, -.0001130, .0000390, + -.0019690, -.2544344, -.3030732, .1072420, .5705827, + .4463191, .0308617, -.0029764, .0003347, -.0044568, + .1682829, .1350895, -.6050995, -.4424084, .5781020, + .8318804, .0404208, -.0212498, .0020892, -.0016019, + .0003177, -.0001052, .0006080, .1988549, .1336683, + -.4647665, -.3566654, .5929499, -.2976463, .8663973, + .0182063, -.0057488, .0004838, -.0001703, .0008485, + .1008496, .1277505, -.0804229, -.2166253, -.3757659, + .4139341, .7097149, .1298232, .0019112, -.0850950, + -.0703500, .3129572, .2675298, .1024904, -1.4863022, + -.0909855, 1.6097908, .0352439, -.0163650, .0019142, + -.0006415, -.0001628, -.0891800, -.0582923, .2226259, + .2168487, -.0484333, .2237719, -1.2638682, .9945500, + .4358856, .0080774, -.0010911, -.0007871, .0394232, + .0331817, -.1469808, -.1230271, -.2149576, 1.1426708, + .8500038, -2.3660702, 1.3240326, .1479778, .0078868, + -.0008856, .0000892, .0287190, .0195278, -.0727009, + -.0669716, .0284913, -.0953641, .4509851, -.3030347, + -.4464629, .6989789, .5241515, .0000927, -.0142277, + -.0126558, .0550904, .0430876, .1033738, -.4758569, + -.4082278, 1.0595089, -.5302389, -.4523669, .7912280, + .5253702}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( @@ -2948,29 +5126,85 @@ static const std::map k00heavy{ 12.915741, 9.793952, 6.388020, 4.266585, 2.711132}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0048754, -.0019690, .0008485}, - {.4690494, -.2544344, .1008496}, - {.4931618, -.3030732, .1277505}, - {.1307111, .1072420, -.0804229}, - {-.0360688, .5705827, -.2166253}, - {.0125107, .4463191, -.3757659}, - {-.0025997, .0308617, .4139341}, - {.0007947, -.0029764, .7097149}, - {-.0001606, .0003347, .1298232}}, + std::vector{ + .0329517, .9621167, .0068459, .0012889, -.0011281, + .0011231, -.0007716, .0004377, -.0003925, .0000864, + -.0000650, .0000137, -.0000048, -.0060839, -.7571905, + -.2541249, -.0293931, .0190970, .0074416, -.0097954, + -.0024121, .0003923, -.0002254, .0000328, -.0000118, + .0048754, .4690494, .4931618, .1307111, -.0360688, + .0125107, -.0025997, .0007947, -.0001606, .0196357, + .2541992, .4806186, -.2542278, .5847619, .0099519, + -.0132734, .3575218, .2530795, -1.1614697, -.0951595, + -.0122719, .0057686, -.0011489, .0010701, -.0002351, + .0001625, -.0000312, .0000112, -.0018905, -.3898567, + -.2490845, .7684302, .2948713, -.1090586, .2464512, + .0185618, -.0020462, .0009345, -.0001130, .0000390, + -.0019690, -.2544344, -.3030732, .1072420, .5705827, + .4463191, .0308617, -.0029764, .0003347, -.0044568, + .1682829, .1350895, -.6050995, -.4424084, .5781020, + .8318804, .0404208, -.0212498, .0020892, -.0016019, + .0003177, -.0001052, .0006080, .1988549, .1336683, + -.4647665, -.3566654, .5929499, -.2976463, .8663973, + .0182063, -.0057488, .0004838, -.0001703, .0008485, + .1008496, .1277505, -.0804229, -.2166253, -.3757659, + .4139341, .7097149, .1298232, .0019112, -.0850950, + -.0703500, .3129572, .2675298, .1024904, -1.4863022, + -.0909855, 1.6097908, .0352439, -.0163650, .0019142, + -.0006415, -.0001628, -.0891800, -.0582923, .2226259, + .2168487, -.0484333, .2237719, -1.2638682, .9945500, + .4358856, .0080774, -.0010911, -.0007871, .0394232, + .0331817, -.1469808, -.1230271, -.2149576, 1.1426708, + .8500038, -2.3660702, 1.3240326, .1479778, .0078868, + -.0008856, .0000892, .0287190, .0195278, -.0727009, + -.0669716, .0284913, -.0953641, .4509851, -.3030347, + -.4464629, .6989789, .5241515, .0000927, -.0142277, + -.0126558, .0550904, .0430876, .1033738, -.4758569, + -.4082278, 1.0595089, -.5302389, -.4523669, .7912280, + .5253702}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), - SlaterTypeAtomicShell(3, - std::vector{29.091519, 17.792862, - 11.693545, 7.686730, - 7.106004, 4.841159}, - std::vector{4, 4, 4, 5, 4, 4}, - std::vector>{{.0196357}, - {.2541992}, - {.4806186}, - {-.2542278}, - {.5847619}, - {.0099519}}, - std::vector{7}, std::vector{7})})}, + SlaterTypeAtomicShell( + 3, + std::vector{29.091519, 17.792862, 11.693545, 7.686730, + 7.106004, 4.841159}, + std::vector{4, 4, 4, 5, 4, 4}, + std::vector{ + .0329517, .9621167, .0068459, .0012889, -.0011281, + .0011231, -.0007716, .0004377, -.0003925, .0000864, + -.0000650, .0000137, -.0000048, -.0060839, -.7571905, + -.2541249, -.0293931, .0190970, .0074416, -.0097954, + -.0024121, .0003923, -.0002254, .0000328, -.0000118, + .0048754, .4690494, .4931618, .1307111, -.0360688, + .0125107, -.0025997, .0007947, -.0001606, .0196357, + .2541992, .4806186, -.2542278, .5847619, .0099519, + -.0132734, .3575218, .2530795, -1.1614697, -.0951595, + -.0122719, .0057686, -.0011489, .0010701, -.0002351, + .0001625, -.0000312, .0000112, -.0018905, -.3898567, + -.2490845, .7684302, .2948713, -.1090586, .2464512, + .0185618, -.0020462, .0009345, -.0001130, .0000390, + -.0019690, -.2544344, -.3030732, .1072420, .5705827, + .4463191, .0308617, -.0029764, .0003347, -.0044568, + .1682829, .1350895, -.6050995, -.4424084, .5781020, + .8318804, .0404208, -.0212498, .0020892, -.0016019, + .0003177, -.0001052, .0006080, .1988549, .1336683, + -.4647665, -.3566654, .5929499, -.2976463, .8663973, + .0182063, -.0057488, .0004838, -.0001703, .0008485, + .1008496, .1277505, -.0804229, -.2166253, -.3757659, + .4139341, .7097149, .1298232, .0019112, -.0850950, + -.0703500, .3129572, .2675298, .1024904, -1.4863022, + -.0909855, 1.6097908, .0352439, -.0163650, .0019142, + -.0006415, -.0001628, -.0891800, -.0582923, .2226259, + .2168487, -.0484333, .2237719, -1.2638682, .9945500, + .4358856, .0080774, -.0010911, -.0007871, .0394232, + .0331817, -.1469808, -.1230271, -.2149576, 1.1426708, + .8500038, -2.3660702, 1.3240326, .1479778, .0078868, + -.0008856, .0000892, .0287190, .0195278, -.0727009, + -.0669716, .0284913, -.0953641, .4509851, -.3030347, + -.4464629, .6989789, .5241515, .0000927, -.0142277, + -.0126558, .0550904, .0430876, .1033738, -.4758569, + -.4082278, 1.0595089, -.5302389, -.4523669, .7912280, + .5253702}, + std::vector{7}, std::vector{7})})}, {87, SlaterTypeAtom( 87, @@ -2990,90 +5224,193 @@ static const std::map k00heavy{ 1.670162, .557011, .310522}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.1049016, .0301072, -.0091116, .0038646, -.0031233, - .0009162, -.0004537}, - {.8960690, -.3859513, .1778917, -.0897664, .0439659, - -.0167027, .0042257}, - {-.0011166, -.2523583, .1405389, -.0739110, .0331312, - -.0132695, .0027988}, - {.0031237, 1.1731369, -.6238729, .3247476, -.1497966, - .0589841, -.0132290}, - {-.0025475, .1015472, -.4918961, .2982275, -.1554445, - .0592265, -.0153442}, - {.0023280, .0013850, .6697092, -.0604433, .0103387, - .0050434, .0031248}, - {-.0015781, -.0001159, .7955779, -1.3545903, .7399800, - -.3049377, .0663145}, - {-.0005334, .0002397, -.0173030, -.1223855, -.4603996, - .2393457, -.0681332}, - {.0006894, -.0004536, .0342886, 1.6310878, -1.0370255, - .4368223, -.0969861}, - {.0002513, -.0000293, .0029153, .0343317, 1.2657293, - -.4947820, .1370248}, - {-.0001689, .0000265, -.0018688, -.0135478, .3119492, - -.6073945, .1392960}, - {.0000394, -.0000072, .0003784, .0016029, .0030520, - .8565166, -.2072293}, - {-.0000185, .0000030, -.0001646, -.0007249, .0004655, - .4813671, -.2153866}, - {.0000021, -.0000003, .0000174, .0000652, -.0000381, - .0004398, 1.0492184}, - {-.0000010, .0000002, -.0000082, -.0000299, .0000147, - .0001943, .0151924}}, + std::vector{ + .1049016, .8960690, -.0011166, .0031237, -.0025475, + .0023280, -.0015781, -.0005334, .0006894, .0002513, + -.0001689, .0000394, -.0000185, .0000021, -.0000010, + -.0057213, -.7533186, -.2581576, -.0301821, .0192319, + .0075680, -.0095320, -.0026709, .0004928, -.0002795, + .0000382, -.0000159, .0044859, .4662720, .4952756, + .1361156, -.0430281, .0155601, -.0033399, .0009553, + -.0001897, .0188665, .2488374, .4753176, -.2872011, + .6289353, .0054266, .0301072, -.3859513, -.2523583, + 1.1731369, .1015472, .0013850, -.0001159, .0002397, + -.0004536, -.0000293, .0000265, -.0000072, .0000030, + -.0000003, .0000002, -.0017966, -.3881639, -.2504987, + .7528279, .3093042, -.1174084, .2515588, .0225049, + -.0028907, .0013540, -.0001541, .0000618, -.0017858, + -.2543195, -.3058970, .1060475, .5548491, .4560006, + .0375433, -.0031326, .0003250, -.0091116, .1778917, + .1405389, -.6238729, -.4918961, .6697092, .7955779, + -.0173030, .0342886, .0029153, -.0018688, .0003784, + -.0001646, .0000174, -.0000082, .0005709, .1987343, + .1346064, -.4556210, -.3667702, .6437556, -.2877773, + .8074363, .0178430, -.0054594, .0003824, -.0001565, + .0008045, .1033411, .1325415, -.0863388, -.2003948, + -.4147784, .3682830, .7454395, .1509181, .0038646, + -.0897664, -.0739110, .3247476, .2982275, -.0604433, + -1.3545903, -.1223855, 1.6310878, .0343317, -.0135478, + .0016029, -.0007249, .0000652, -.0000299, -.0001598, + -.0904082, -.0597586, .2202705, .2220801, -.0834275, + .2439392, -1.2920876, .9294218, .5346263, .0098489, + -.0021487, -.0031233, .0439659, .0331312, -.1497966, + -.1554445, .0103387, .7399800, -.4603996, -1.0370255, + 1.2657293, .3119492, .0030520, .0004655, -.0000381, + .0000147, .0000940, .0316642, .0217406, -.0781616, + -.0747993, .0464653, -.1117125, .5001783, -.2648081, + -.5780156, .8186689, .4222476, .0009162, -.0167027, + -.0132695, .0589841, .0592265, .0050434, -.3049377, + .2393457, .4368223, -.4947820, -.6073945, .8565166, + .4813671, .0004398, .0001943, -.0004537, .0042257, + .0027988, -.0132290, -.0153442, .0031248, .0663145, + -.0681332, -.0969861, .1370248, .1392960, -.2072293, + -.2153866, 1.0492184, .0151924}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 0}), SlaterTypeAtomicShell( 1, std::vector{81.894857, 46.267422, 41.274041, 24.715008, - 24.713525, 13.785538, - 13.784914, 9.739078, 5.219959, 4.136671, - 1.942765, 1.331098}, + 24.713525, 13.785538, 13.784914, 9.739078, + 5.219959, 4.136671, 1.942765, 1.331098}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-.0057213, -.0017966, .0005709, -.0001598, .0000940}, - {-.7533186, -.3881639, .1987343, -.0904082, .0316642}, - {-.2581576, -.2504987, .1346064, -.0597586, .0217406}, - {-.0301821, .7528279, -.4556210, .2202705, -.0781616}, - {.0192319, .3093042, -.3667702, .2220801, -.0747993}, - {.0075680, -.1174084, .6437556, -.0834275, .0464653}, - {-.0095320, .2515588, -.2877773, .2439392, -.1117125}, - {-.0026709, .0225049, .8074363, -1.2920876, .5001783}, - {.0004928, -.0028907, .0178430, .9294218, -.2648081}, - {-.0002795, .0013540, -.0054594, .5346263, -.5780156}, - {.0000382, -.0001541, .0003824, .0098489, .8186689}, - {-.0000159, .0000618, -.0001565, -.0021487, .4222476}}, + std::vector{ + .1049016, .8960690, -.0011166, .0031237, -.0025475, + .0023280, -.0015781, -.0005334, .0006894, .0002513, + -.0001689, .0000394, -.0000185, .0000021, -.0000010, + -.0057213, -.7533186, -.2581576, -.0301821, .0192319, + .0075680, -.0095320, -.0026709, .0004928, -.0002795, + .0000382, -.0000159, .0044859, .4662720, .4952756, + .1361156, -.0430281, .0155601, -.0033399, .0009553, + -.0001897, .0188665, .2488374, .4753176, -.2872011, + .6289353, .0054266, .0301072, -.3859513, -.2523583, + 1.1731369, .1015472, .0013850, -.0001159, .0002397, + -.0004536, -.0000293, .0000265, -.0000072, .0000030, + -.0000003, .0000002, -.0017966, -.3881639, -.2504987, + .7528279, .3093042, -.1174084, .2515588, .0225049, + -.0028907, .0013540, -.0001541, .0000618, -.0017858, + -.2543195, -.3058970, .1060475, .5548491, .4560006, + .0375433, -.0031326, .0003250, -.0091116, .1778917, + .1405389, -.6238729, -.4918961, .6697092, .7955779, + -.0173030, .0342886, .0029153, -.0018688, .0003784, + -.0001646, .0000174, -.0000082, .0005709, .1987343, + .1346064, -.4556210, -.3667702, .6437556, -.2877773, + .8074363, .0178430, -.0054594, .0003824, -.0001565, + .0008045, .1033411, .1325415, -.0863388, -.2003948, + -.4147784, .3682830, .7454395, .1509181, .0038646, + -.0897664, -.0739110, .3247476, .2982275, -.0604433, + -1.3545903, -.1223855, 1.6310878, .0343317, -.0135478, + .0016029, -.0007249, .0000652, -.0000299, -.0001598, + -.0904082, -.0597586, .2202705, .2220801, -.0834275, + .2439392, -1.2920876, .9294218, .5346263, .0098489, + -.0021487, -.0031233, .0439659, .0331312, -.1497966, + -.1554445, .0103387, .7399800, -.4603996, -1.0370255, + 1.2657293, .3119492, .0030520, .0004655, -.0000381, + .0000147, .0000940, .0316642, .0217406, -.0781616, + -.0747993, .0464653, -.1117125, .5001783, -.2648081, + -.5780156, .8186689, .4222476, .0009162, -.0167027, + -.0132695, .0589841, .0592265, .0050434, -.3049377, + .2393457, .4368223, -.4947820, -.6073945, .8565166, + .4813671, .0004398, .0001943, -.0004537, .0042257, + .0027988, -.0132290, -.0153442, .0031248, .0663145, + -.0681332, -.0969861, .1370248, .1392960, -.2072293, + -.2153866, 1.0492184, .0151924}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{53.149130, 31.255929, 25.782513, 17.066339, - 13.175203, 10.104259, - 6.779322, 4.560110, 2.969156}, + 13.175203, 10.104259, 6.779322, 4.560110, + 2.969156}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0044859, -.0017858, .0008045}, - {.4662720, -.2543195, .1033411}, - {.4952756, -.3058970, .1325415}, - {.1361156, .1060475, -.0863388}, - {-.0430281, .5548491, -.2003948}, - {.0155601, .4560006, -.4147784}, - {-.0033399, .0375433, .3682830}, - {.0009553, -.0031326, .7454395}, - {-.0001897, .0003250, .1509181}}, + std::vector{ + .1049016, .8960690, -.0011166, .0031237, -.0025475, + .0023280, -.0015781, -.0005334, .0006894, .0002513, + -.0001689, .0000394, -.0000185, .0000021, -.0000010, + -.0057213, -.7533186, -.2581576, -.0301821, .0192319, + .0075680, -.0095320, -.0026709, .0004928, -.0002795, + .0000382, -.0000159, .0044859, .4662720, .4952756, + .1361156, -.0430281, .0155601, -.0033399, .0009553, + -.0001897, .0188665, .2488374, .4753176, -.2872011, + .6289353, .0054266, .0301072, -.3859513, -.2523583, + 1.1731369, .1015472, .0013850, -.0001159, .0002397, + -.0004536, -.0000293, .0000265, -.0000072, .0000030, + -.0000003, .0000002, -.0017966, -.3881639, -.2504987, + .7528279, .3093042, -.1174084, .2515588, .0225049, + -.0028907, .0013540, -.0001541, .0000618, -.0017858, + -.2543195, -.3058970, .1060475, .5548491, .4560006, + .0375433, -.0031326, .0003250, -.0091116, .1778917, + .1405389, -.6238729, -.4918961, .6697092, .7955779, + -.0173030, .0342886, .0029153, -.0018688, .0003784, + -.0001646, .0000174, -.0000082, .0005709, .1987343, + .1346064, -.4556210, -.3667702, .6437556, -.2877773, + .8074363, .0178430, -.0054594, .0003824, -.0001565, + .0008045, .1033411, .1325415, -.0863388, -.2003948, + -.4147784, .3682830, .7454395, .1509181, .0038646, + -.0897664, -.0739110, .3247476, .2982275, -.0604433, + -1.3545903, -.1223855, 1.6310878, .0343317, -.0135478, + .0016029, -.0007249, .0000652, -.0000299, -.0001598, + -.0904082, -.0597586, .2202705, .2220801, -.0834275, + .2439392, -1.2920876, .9294218, .5346263, .0098489, + -.0021487, -.0031233, .0439659, .0331312, -.1497966, + -.1554445, .0103387, .7399800, -.4603996, -1.0370255, + 1.2657293, .3119492, .0030520, .0004655, -.0000381, + .0000147, .0000940, .0316642, .0217406, -.0781616, + -.0747993, .0464653, -.1117125, .5001783, -.2648081, + -.5780156, .8186689, .4222476, .0009162, -.0167027, + -.0132695, .0589841, .0592265, .0050434, -.3049377, + .2393457, .4368223, -.4947820, -.6073945, .8565166, + .4813671, .0004398, .0001943, -.0004537, .0042257, + .0027988, -.0132290, -.0153442, .0031248, .0663145, + -.0681332, -.0969861, .1370248, .1392960, -.2072293, + -.2153866, 1.0492184, .0151924}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), - SlaterTypeAtomicShell(3, - std::vector{29.655976, 18.197881, - 12.033467, 7.920612, - 7.290968, 4.727672}, - std::vector{4, 4, 4, 5, 4, 4}, - std::vector>{{.0188665}, - {.2488374}, - {.4753176}, - {-.2872011}, - {.6289353}, - {.0054266}}, - std::vector{7}, std::vector{7})})}, + SlaterTypeAtomicShell( + 3, + std::vector{29.655976, 18.197881, 12.033467, 7.920612, + 7.290968, 4.727672}, + std::vector{4, 4, 4, 5, 4, 4}, + std::vector{ + .1049016, .8960690, -.0011166, .0031237, -.0025475, + .0023280, -.0015781, -.0005334, .0006894, .0002513, + -.0001689, .0000394, -.0000185, .0000021, -.0000010, + -.0057213, -.7533186, -.2581576, -.0301821, .0192319, + .0075680, -.0095320, -.0026709, .0004928, -.0002795, + .0000382, -.0000159, .0044859, .4662720, .4952756, + .1361156, -.0430281, .0155601, -.0033399, .0009553, + -.0001897, .0188665, .2488374, .4753176, -.2872011, + .6289353, .0054266, .0301072, -.3859513, -.2523583, + 1.1731369, .1015472, .0013850, -.0001159, .0002397, + -.0004536, -.0000293, .0000265, -.0000072, .0000030, + -.0000003, .0000002, -.0017966, -.3881639, -.2504987, + .7528279, .3093042, -.1174084, .2515588, .0225049, + -.0028907, .0013540, -.0001541, .0000618, -.0017858, + -.2543195, -.3058970, .1060475, .5548491, .4560006, + .0375433, -.0031326, .0003250, -.0091116, .1778917, + .1405389, -.6238729, -.4918961, .6697092, .7955779, + -.0173030, .0342886, .0029153, -.0018688, .0003784, + -.0001646, .0000174, -.0000082, .0005709, .1987343, + .1346064, -.4556210, -.3667702, .6437556, -.2877773, + .8074363, .0178430, -.0054594, .0003824, -.0001565, + .0008045, .1033411, .1325415, -.0863388, -.2003948, + -.4147784, .3682830, .7454395, .1509181, .0038646, + -.0897664, -.0739110, .3247476, .2982275, -.0604433, + -1.3545903, -.1223855, 1.6310878, .0343317, -.0135478, + .0016029, -.0007249, .0000652, -.0000299, -.0001598, + -.0904082, -.0597586, .2202705, .2220801, -.0834275, + .2439392, -1.2920876, .9294218, .5346263, .0098489, + -.0021487, -.0031233, .0439659, .0331312, -.1497966, + -.1554445, .0103387, .7399800, -.4603996, -1.0370255, + 1.2657293, .3119492, .0030520, .0004655, -.0000381, + .0000147, .0000940, .0316642, .0217406, -.0781616, + -.0747993, .0464653, -.1117125, .5001783, -.2648081, + -.5780156, .8186689, .4222476, .0009162, -.0167027, + -.0132695, .0589841, .0592265, .0050434, -.3049377, + .2393457, .4368223, -.4947820, -.6073945, .8565166, + .4813671, .0004398, .0001943, -.0004537, .0042257, + .0027988, -.0132290, -.0153442, .0031248, .0663145, + -.0681332, -.0969861, .1370248, .1392960, -.2072293, + -.2153866, 1.0492184, .0151924}, + std::vector{7}, std::vector{7})})}, {88, SlaterTypeAtom( 88, @@ -3093,90 +5430,193 @@ static const std::map k00heavy{ 1.710801, .761325, .569949}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.1096751, .0318380, -.0096438, .0042678, -.0033412, - .0010642, -.0004524}, - {.8915113, -.3886018, .1790025, -.0907842, .0449412, - -.0179371, .0052870}, - {-.0014083, -.2535717, .1418275, -.0746319, .0338972, - -.0142064, .0038403}, - {.0031514, 1.1748681, -.6264931, .3267457, -.1525735, - .0629507, -.0175042}, - {-.0025815, .1029751, -.5007628, .3066762, -.1615524, - .0647567, -.0193205}, - {.0023840, -.0004920, .7018671, -.0888788, .0244735, - -.0005621, .0027685}, - {-.0016251, .0007897, .7742060, -1.3498968, .7480979, - -.3237033, .0889003}, - {-.0005837, .0004658, -.0157038, -.1378765, -.4802696, - .2645110, -.0853782}, - {.0007414, -.0007541, .0313323, 1.6577775, -1.0696024, - .4730707, -.1314972}, - {.0003038, -.0001365, .0027072, .0368847, 1.2903628, - -.4934123, .1499719}, - {-.0002080, .0000991, -.0017672, -.0150884, .3183558, - -.7063196, .2227461}, - {.0000525, -.0000258, .0003806, .0017703, .0044793, - 1.1129129, -.3486209}, - {-.0000306, .0000145, -.0002055, -.0009736, -.0003307, - .2612706, -.2434046}, - {.0000086, -.0000040, .0000540, .0002231, .0000198, - -.0038689, .7068613}, - {-.0000048, .0000022, -.0000298, -.0001209, -.0000031, - .0018555, .4324472}}, + std::vector{ + .1096751, .8915113, -.0014083, .0031514, -.0025815, + .0023840, -.0016251, -.0005837, .0007414, .0003038, + -.0002080, .0000525, -.0000306, .0000086, -.0000048, + -.0055746, -.7530880, -.2583868, -.0298978, .0186963, + .0075895, -.0093014, -.0028118, .0005555, -.0003073, + .0000366, -.0000151, .0038909, .4608977, .4986425, + .1446404, -.0516686, .0189476, -.0041161, .0011286, + -.0002231, .0184731, .2488904, .4875180, -.2696101, + .5984041, .0045264, .0318380, -.3886018, -.2535717, + 1.1748681, .1029751, -.0004920, .0007897, .0004658, + -.0007541, -.0001365, .0000991, -.0000258, .0000145, + -.0000040, .0000022, -.0017521, -.3885261, -.2509679, + .7354511, .3267092, -.1236610, .2561285, .0253284, + -.0035764, .0016664, -.0001652, .0000656, -.0015145, + -.2526540, -.3092364, .0969944, .5329369, .4773240, + .0456041, -.0034510, .0003466, -.0096438, .1790025, + .1418275, -.6264931, -.5007628, .7018671, .7742060, + -.0157038, .0313323, .0027072, -.0017672, .0003806, + -.0002055, .0000540, -.0000298, .0005561, .1996493, + .1352715, -.4453769, -.3782728, .6849932, -.2855077, + .7646152, .0170906, -.0050457, .0002686, -.0001065, + .0007160, .1050504, .1373652, -.0887128, -.1803875, + -.4538996, .3245785, .7742441, .1715341, .0042678, + -.0907842, -.0746319, .3267457, .3066762, -.0888788, + -1.3498968, -.1378765, 1.6577775, .0368847, -.0150884, + .0017703, -.0009736, .0002231, -.0001209, -.0001638, + -.0920646, -.0610444, .2176547, .2290386, -.1118114, + .2624712, -1.3244952, .9096788, .5881836, .0095365, + -.0023955, -.0033412, .0449412, .0338972, -.1525735, + -.1615524, .0244735, .7480979, -.4802696, -1.0696024, + 1.2903628, .3183558, .0044793, -.0003307, .0000198, + -.0000031, .0001031, .0343839, .0237117, -.0823287, + -.0821659, .0642914, -.1278195, .5449588, -.2361147, + -.7002996, 1.0306082, .2416654, .0010642, -.0179371, + -.0142064, .0629507, .0647567, -.0005621, -.3237033, + .2645110, .4730707, -.4934123, -.7063196, 1.1129129, + .2612706, -.0038689, .0018555, -.0004524, .0052870, + .0038403, -.0175042, -.0193205, .0027685, .0889003, + -.0853782, -.1314972, .1499719, .2227461, -.3486209, + -.2434046, .7068613, .4324472}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{83.018450, 46.836527, 41.801671, 25.187270, - 25.102935, 13.925446, - 13.918592, 9.852338, 5.415789, 4.328539, - 1.999556, 1.359217}, + 25.102935, 13.925446, 13.918592, 9.852338, + 5.415789, 4.328539, 1.999556, 1.359217}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-.0055746, -.0017521, .0005561, -.0001638, .0001031}, - {-.7530880, -.3885261, .1996493, -.0920646, .0343839}, - {-.2583868, -.2509679, .1352715, -.0610444, .0237117}, - {-.0298978, .7354511, -.4453769, .2176547, -.0823287}, - {.0186963, .3267092, -.3782728, .2290386, -.0821659}, - {.0075895, -.1236610, .6849932, -.1118114, .0642914}, - {-.0093014, .2561285, -.2855077, .2624712, -.1278195}, - {-.0028118, .0253284, .7646152, -1.3244952, .5449588}, - {.0005555, -.0035764, .0170906, .9096788, -.2361147}, - {-.0003073, .0016664, -.0050457, .5881836, -.7002996}, - {.0000366, -.0001652, .0002686, .0095365, 1.0306082}, - {-.0000151, .0000656, -.0001065, -.0023955, .2416654}}, + std::vector{ + .1096751, .8915113, -.0014083, .0031514, -.0025815, + .0023840, -.0016251, -.0005837, .0007414, .0003038, + -.0002080, .0000525, -.0000306, .0000086, -.0000048, + -.0055746, -.7530880, -.2583868, -.0298978, .0186963, + .0075895, -.0093014, -.0028118, .0005555, -.0003073, + .0000366, -.0000151, .0038909, .4608977, .4986425, + .1446404, -.0516686, .0189476, -.0041161, .0011286, + -.0002231, .0184731, .2488904, .4875180, -.2696101, + .5984041, .0045264, .0318380, -.3886018, -.2535717, + 1.1748681, .1029751, -.0004920, .0007897, .0004658, + -.0007541, -.0001365, .0000991, -.0000258, .0000145, + -.0000040, .0000022, -.0017521, -.3885261, -.2509679, + .7354511, .3267092, -.1236610, .2561285, .0253284, + -.0035764, .0016664, -.0001652, .0000656, -.0015145, + -.2526540, -.3092364, .0969944, .5329369, .4773240, + .0456041, -.0034510, .0003466, -.0096438, .1790025, + .1418275, -.6264931, -.5007628, .7018671, .7742060, + -.0157038, .0313323, .0027072, -.0017672, .0003806, + -.0002055, .0000540, -.0000298, .0005561, .1996493, + .1352715, -.4453769, -.3782728, .6849932, -.2855077, + .7646152, .0170906, -.0050457, .0002686, -.0001065, + .0007160, .1050504, .1373652, -.0887128, -.1803875, + -.4538996, .3245785, .7742441, .1715341, .0042678, + -.0907842, -.0746319, .3267457, .3066762, -.0888788, + -1.3498968, -.1378765, 1.6577775, .0368847, -.0150884, + .0017703, -.0009736, .0002231, -.0001209, -.0001638, + -.0920646, -.0610444, .2176547, .2290386, -.1118114, + .2624712, -1.3244952, .9096788, .5881836, .0095365, + -.0023955, -.0033412, .0449412, .0338972, -.1525735, + -.1615524, .0244735, .7480979, -.4802696, -1.0696024, + 1.2903628, .3183558, .0044793, -.0003307, .0000198, + -.0000031, .0001031, .0343839, .0237117, -.0823287, + -.0821659, .0642914, -.1278195, .5449588, -.2361147, + -.7002996, 1.0306082, .2416654, .0010642, -.0179371, + -.0142064, .0629507, .0647567, -.0005621, -.3237033, + .2645110, .4730707, -.4934123, -.7063196, 1.1129129, + .2612706, -.0038689, .0018555, -.0004524, .0052870, + .0038403, -.0175042, -.0193205, .0027685, .0889003, + -.0853782, -.1314972, .1499719, .2227461, -.3486209, + -.2434046, .7068613, .4324472}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{54.653258, 31.812073, 26.239889, 17.292475, - 13.510169, 10.453460, - 7.146561, 4.838823, 3.220235}, + 13.510169, 10.453460, 7.146561, 4.838823, + 3.220235}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0038909, -.0015145, .0007160}, - {.4608977, -.2526540, .1050504}, - {.4986425, -.3092364, .1373652}, - {.1446404, .0969944, -.0887128}, - {-.0516686, .5329369, -.1803875}, - {.0189476, .4773240, -.4538996}, - {-.0041161, .0456041, .3245785}, - {.0011286, -.0034510, .7742441}, - {-.0002231, .0003466, .1715341}}, + std::vector{ + .1096751, .8915113, -.0014083, .0031514, -.0025815, + .0023840, -.0016251, -.0005837, .0007414, .0003038, + -.0002080, .0000525, -.0000306, .0000086, -.0000048, + -.0055746, -.7530880, -.2583868, -.0298978, .0186963, + .0075895, -.0093014, -.0028118, .0005555, -.0003073, + .0000366, -.0000151, .0038909, .4608977, .4986425, + .1446404, -.0516686, .0189476, -.0041161, .0011286, + -.0002231, .0184731, .2488904, .4875180, -.2696101, + .5984041, .0045264, .0318380, -.3886018, -.2535717, + 1.1748681, .1029751, -.0004920, .0007897, .0004658, + -.0007541, -.0001365, .0000991, -.0000258, .0000145, + -.0000040, .0000022, -.0017521, -.3885261, -.2509679, + .7354511, .3267092, -.1236610, .2561285, .0253284, + -.0035764, .0016664, -.0001652, .0000656, -.0015145, + -.2526540, -.3092364, .0969944, .5329369, .4773240, + .0456041, -.0034510, .0003466, -.0096438, .1790025, + .1418275, -.6264931, -.5007628, .7018671, .7742060, + -.0157038, .0313323, .0027072, -.0017672, .0003806, + -.0002055, .0000540, -.0000298, .0005561, .1996493, + .1352715, -.4453769, -.3782728, .6849932, -.2855077, + .7646152, .0170906, -.0050457, .0002686, -.0001065, + .0007160, .1050504, .1373652, -.0887128, -.1803875, + -.4538996, .3245785, .7742441, .1715341, .0042678, + -.0907842, -.0746319, .3267457, .3066762, -.0888788, + -1.3498968, -.1378765, 1.6577775, .0368847, -.0150884, + .0017703, -.0009736, .0002231, -.0001209, -.0001638, + -.0920646, -.0610444, .2176547, .2290386, -.1118114, + .2624712, -1.3244952, .9096788, .5881836, .0095365, + -.0023955, -.0033412, .0449412, .0338972, -.1525735, + -.1615524, .0244735, .7480979, -.4802696, -1.0696024, + 1.2903628, .3183558, .0044793, -.0003307, .0000198, + -.0000031, .0001031, .0343839, .0237117, -.0823287, + -.0821659, .0642914, -.1278195, .5449588, -.2361147, + -.7002996, 1.0306082, .2416654, .0010642, -.0179371, + -.0142064, .0629507, .0647567, -.0005621, -.3237033, + .2645110, .4730707, -.4934123, -.7063196, 1.1129129, + .2612706, -.0038689, .0018555, -.0004524, .0052870, + .0038403, -.0175042, -.0193205, .0027685, .0889003, + -.0853782, -.1314972, .1499719, .2227461, -.3486209, + -.2434046, .7068613, .4324472}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), - SlaterTypeAtomicShell(3, - std::vector{30.150869, 18.531819, - 12.237536, 8.036556, - 7.428155, 4.881720}, - std::vector{4, 4, 4, 5, 4, 4}, - std::vector>{{.0184731}, - {.2488904}, - {.4875180}, - {-.2696101}, - {.5984041}, - {.0045264}}, - std::vector{7}, std::vector{7})})}, + SlaterTypeAtomicShell( + 3, + std::vector{30.150869, 18.531819, 12.237536, 8.036556, + 7.428155, 4.881720}, + std::vector{4, 4, 4, 5, 4, 4}, + std::vector{ + .1096751, .8915113, -.0014083, .0031514, -.0025815, + .0023840, -.0016251, -.0005837, .0007414, .0003038, + -.0002080, .0000525, -.0000306, .0000086, -.0000048, + -.0055746, -.7530880, -.2583868, -.0298978, .0186963, + .0075895, -.0093014, -.0028118, .0005555, -.0003073, + .0000366, -.0000151, .0038909, .4608977, .4986425, + .1446404, -.0516686, .0189476, -.0041161, .0011286, + -.0002231, .0184731, .2488904, .4875180, -.2696101, + .5984041, .0045264, .0318380, -.3886018, -.2535717, + 1.1748681, .1029751, -.0004920, .0007897, .0004658, + -.0007541, -.0001365, .0000991, -.0000258, .0000145, + -.0000040, .0000022, -.0017521, -.3885261, -.2509679, + .7354511, .3267092, -.1236610, .2561285, .0253284, + -.0035764, .0016664, -.0001652, .0000656, -.0015145, + -.2526540, -.3092364, .0969944, .5329369, .4773240, + .0456041, -.0034510, .0003466, -.0096438, .1790025, + .1418275, -.6264931, -.5007628, .7018671, .7742060, + -.0157038, .0313323, .0027072, -.0017672, .0003806, + -.0002055, .0000540, -.0000298, .0005561, .1996493, + .1352715, -.4453769, -.3782728, .6849932, -.2855077, + .7646152, .0170906, -.0050457, .0002686, -.0001065, + .0007160, .1050504, .1373652, -.0887128, -.1803875, + -.4538996, .3245785, .7742441, .1715341, .0042678, + -.0907842, -.0746319, .3267457, .3066762, -.0888788, + -1.3498968, -.1378765, 1.6577775, .0368847, -.0150884, + .0017703, -.0009736, .0002231, -.0001209, -.0001638, + -.0920646, -.0610444, .2176547, .2290386, -.1118114, + .2624712, -1.3244952, .9096788, .5881836, .0095365, + -.0023955, -.0033412, .0449412, .0338972, -.1525735, + -.1615524, .0244735, .7480979, -.4802696, -1.0696024, + 1.2903628, .3183558, .0044793, -.0003307, .0000198, + -.0000031, .0001031, .0343839, .0237117, -.0823287, + -.0821659, .0642914, -.1278195, .5449588, -.2361147, + -.7002996, 1.0306082, .2416654, .0010642, -.0179371, + -.0142064, .0629507, .0647567, -.0005621, -.3237033, + .2645110, .4730707, -.4934123, -.7063196, 1.1129129, + .2612706, -.0038689, .0018555, -.0004524, .0052870, + .0038403, -.0175042, -.0193205, .0027685, .0889003, + -.0853782, -.1314972, .1499719, .2227461, -.3486209, + -.2434046, .7068613, .4324472}, + std::vector{7}, std::vector{7})})}, {89, SlaterTypeAtom( 89, @@ -3196,93 +5636,205 @@ static const std::map k00heavy{ 1.849037, .836903, .612646}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.1148917, .0323053, -.0095859, .0044302, -.0034850, - .0011511, -.0004716}, - {.8865817, -.3896553, .1793650, -.0914927, .0458017, - -.0188380, .0056996}, - {-.0018084, -.2530307, .1419169, -.0746269, .0342622, - -.0147892, .0041715}, - {.0032439, 1.1779345, -.6291373, .3285305, -.1550819, - .0659132, -.0190195}, - {-.0026644, .0992529, -.5028569, .3118424, -.1661853, - .0687341, -.0209898}, - {.0024891, .0000240, .7302286, -.1115425, .0363420, - -.0052828, .0037936}, - {-.0017243, .0004731, .7510667, -1.3488819, .7567324, - -.3381737, .0966879}, - {-.0006456, .0003871, -.0143963, -.1443211, -.5036288, - .2871040, -.0946630}, - {.0008148, -.0006495, .0290129, 1.6772363, -1.0921824, - .4984315, -.1439868}, - {.0003573, -.0001016, .0024219, .0384172, 1.3679974, - -.5123500, .1543836}, - {-.0002544, .0000785, -.0016462, -.0164785, .2659390, - -.7947457, .2713632}, - {.0000691, -.0000225, .0003814, .0020801, .0049276, - 1.1273943, -.3765702}, - {-.0000388, .0000120, -.0001952, -.0010821, -.0002693, - .3097277, -.2656102}, - {.0000094, -.0000029, .0000437, .0002065, .0000138, - -.0019019, .6435321}, - {-.0000049, .0000015, -.0000225, -.0001037, .0000010, - .0009616, .5053889}}, + std::vector{ + .1148917, .8865817, -.0018084, .0032439, -.0026644, + .0024891, -.0017243, -.0006456, .0008148, .0003573, + -.0002544, .0000691, -.0000388, .0000094, -.0000049, + -.0055220, -.7536588, -.2575405, -.0304560, .0191390, + .0077302, -.0093363, -.0029682, .0006455, -.0003654, + .0000387, -.0000150, .0035600, .4573200, .5003718, + .1551280, -.0630094, .0223355, -.0050780, .0018910, + -.0005589, .0001183, -.0000338, .0180943, .2493732, + .4997068, -.2180428, .5299271, .0090766, .0323053, + -.3896553, -.2530307, 1.1779345, .0992529, .0000240, + .0004731, .0003871, -.0006495, -.0001016, .0000785, + -.0000225, .0000120, -.0000029, .0000015, -.0017329, + -.3893565, -.2508140, .7317337, .3265106, -.1280490, + .2625049, .0272547, -.0042495, .0020572, -.0001796, + .0000674, -.0013609, -.2519913, -.3116220, .0870658, + .4984930, .5155794, .0527689, -.0068970, .0014045, + -.0003024, .0000780, -.0095859, .1793650, .1419169, + -.6291373, -.5028569, .7302286, .7510667, -.0143963, + .0290129, .0024219, -.0016462, .0003814, -.0001952, + .0000437, -.0000225, .0005520, .2007955, .1356290, + -.4419165, -.3769287, .7119587, -.3065927, .7528573, + .0176378, -.0054979, .0002368, -.0000925, .0006601, + .1071095, .1414353, -.0895327, -.1605303, -.4797120, + .3079551, .7812009, .1727998, .0007864, .0002087, + .0044302, -.0914927, -.0746269, .3285305, .3118424, + -.1115425, -1.3488819, -.1443211, 1.6772363, .0384172, + -.0164785, .0020801, -.0010821, .0002065, -.0001037, + -.0001655, -.0938109, -.0620236, .2184743, .2309898, + -.1251186, .2879628, -1.3685537, .8894145, .6333244, + .0098144, -.0022878, -.0000872, -.0304496, -.0378562, + .0119581, .0804654, .1018100, -.0481489, -.3603243, + .0330914, .6591098, .4462350, -.0034850, .0458017, + .0342622, -.1550819, -.1661853, .0363420, .7567324, + -.5036288, -1.0921824, 1.3679974, .2659390, .0049276, + -.0002693, .0000138, .0000010, .0001130, .0363717, + .0251220, -.0857424, -.0852562, .0783937, -.1451990, + .5779824, -.1722212, -.8379022, 1.0861069, .2223175, + .0011511, -.0188380, -.0147892, .0659132, .0687341, + -.0052828, -.3381737, .2871040, .4984315, -.5123500, + -.7947457, 1.1273943, .3097277, -.0019019, .0009616, + -.0004716, .0056996, .0041715, -.0190195, -.0209898, + .0037936, .0966879, -.0946630, -.1439868, .1543836, + .2713632, -.3765702, -.2656102, .6435321, .5053889}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{83.950462, 47.379407, 42.317464, 25.516598, - 25.513192, 14.143135, - 14.143061, 10.014047, + 25.513192, 14.143135, 14.143061, 10.014047, 5.578447, 4.528351, 2.122176, 1.425686}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-.0055220, -.0017329, .0005520, -.0001655, .0001130}, - {-.7536588, -.3893565, .2007955, -.0938109, .0363717}, - {-.2575405, -.2508140, .1356290, -.0620236, .0251220}, - {-.0304560, .7317337, -.4419165, .2184743, -.0857424}, - {.0191390, .3265106, -.3769287, .2309898, -.0852562}, - {.0077302, -.1280490, .7119587, -.1251186, .0783937}, - {-.0093363, .2625049, -.3065927, .2879628, -.1451990}, - {-.0029682, .0272547, .7528573, -1.3685537, .5779824}, - {.0006455, -.0042495, .0176378, .8894145, -.1722212}, - {-.0003654, .0020572, -.0054979, .6333244, -.8379022}, - {.0000387, -.0001796, .0002368, .0098144, 1.0861069}, - {-.0000150, .0000674, -.0000925, -.0022878, .2223175}}, + std::vector{ + .1148917, .8865817, -.0018084, .0032439, -.0026644, + .0024891, -.0017243, -.0006456, .0008148, .0003573, + -.0002544, .0000691, -.0000388, .0000094, -.0000049, + -.0055220, -.7536588, -.2575405, -.0304560, .0191390, + .0077302, -.0093363, -.0029682, .0006455, -.0003654, + .0000387, -.0000150, .0035600, .4573200, .5003718, + .1551280, -.0630094, .0223355, -.0050780, .0018910, + -.0005589, .0001183, -.0000338, .0180943, .2493732, + .4997068, -.2180428, .5299271, .0090766, .0323053, + -.3896553, -.2530307, 1.1779345, .0992529, .0000240, + .0004731, .0003871, -.0006495, -.0001016, .0000785, + -.0000225, .0000120, -.0000029, .0000015, -.0017329, + -.3893565, -.2508140, .7317337, .3265106, -.1280490, + .2625049, .0272547, -.0042495, .0020572, -.0001796, + .0000674, -.0013609, -.2519913, -.3116220, .0870658, + .4984930, .5155794, .0527689, -.0068970, .0014045, + -.0003024, .0000780, -.0095859, .1793650, .1419169, + -.6291373, -.5028569, .7302286, .7510667, -.0143963, + .0290129, .0024219, -.0016462, .0003814, -.0001952, + .0000437, -.0000225, .0005520, .2007955, .1356290, + -.4419165, -.3769287, .7119587, -.3065927, .7528573, + .0176378, -.0054979, .0002368, -.0000925, .0006601, + .1071095, .1414353, -.0895327, -.1605303, -.4797120, + .3079551, .7812009, .1727998, .0007864, .0002087, + .0044302, -.0914927, -.0746269, .3285305, .3118424, + -.1115425, -1.3488819, -.1443211, 1.6772363, .0384172, + -.0164785, .0020801, -.0010821, .0002065, -.0001037, + -.0001655, -.0938109, -.0620236, .2184743, .2309898, + -.1251186, .2879628, -1.3685537, .8894145, .6333244, + .0098144, -.0022878, -.0000872, -.0304496, -.0378562, + .0119581, .0804654, .1018100, -.0481489, -.3603243, + .0330914, .6591098, .4462350, -.0034850, .0458017, + .0342622, -.1550819, -.1661853, .0363420, .7567324, + -.5036288, -1.0921824, 1.3679974, .2659390, .0049276, + -.0002693, .0000138, .0000010, .0001130, .0363717, + .0251220, -.0857424, -.0852562, .0783937, -.1451990, + .5779824, -.1722212, -.8379022, 1.0861069, .2223175, + .0011511, -.0188380, -.0147892, .0659132, .0687341, + -.0052828, -.3381737, .2871040, .4984315, -.5123500, + -.7947457, 1.1273943, .3097277, -.0019019, .0009616, + -.0004716, .0056996, .0041715, -.0190195, -.0209898, + .0037936, .0966879, -.0946630, -.1439868, .1543836, + .2713632, -.3765702, -.2656102, .6435321, .5053889}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{55.806211, 32.318943, 26.673684, 17.487764, - 13.909369, 10.825716, - 7.265443, 5.033503, 3.419505, 1.865952, - 1.076193}, + 13.909369, 10.825716, 7.265443, 5.033503, + 3.419505, 1.865952, 1.076193}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0035600, -.0013609, .0006601, -.0000872}, - {.4573200, -.2519913, .1071095, -.0304496}, - {.5003718, -.3116220, .1414353, -.0378562}, - {.1551280, .0870658, -.0895327, .0119581}, - {-.0630094, .4984930, -.1605303, .0804654}, - {.0223355, .5155794, -.4797120, .1018100}, - {-.0050780, .0527689, .3079551, -.0481489}, - {.0018910, -.0068970, .7812009, -.3603243}, - {-.0005589, .0014045, .1727998, .0330914}, - {.0001183, -.0003024, .0007864, .6591098}, - {-.0000338, .0000780, .0002087, .4462350}}, + std::vector{ + .1148917, .8865817, -.0018084, .0032439, -.0026644, + .0024891, -.0017243, -.0006456, .0008148, .0003573, + -.0002544, .0000691, -.0000388, .0000094, -.0000049, + -.0055220, -.7536588, -.2575405, -.0304560, .0191390, + .0077302, -.0093363, -.0029682, .0006455, -.0003654, + .0000387, -.0000150, .0035600, .4573200, .5003718, + .1551280, -.0630094, .0223355, -.0050780, .0018910, + -.0005589, .0001183, -.0000338, .0180943, .2493732, + .4997068, -.2180428, .5299271, .0090766, .0323053, + -.3896553, -.2530307, 1.1779345, .0992529, .0000240, + .0004731, .0003871, -.0006495, -.0001016, .0000785, + -.0000225, .0000120, -.0000029, .0000015, -.0017329, + -.3893565, -.2508140, .7317337, .3265106, -.1280490, + .2625049, .0272547, -.0042495, .0020572, -.0001796, + .0000674, -.0013609, -.2519913, -.3116220, .0870658, + .4984930, .5155794, .0527689, -.0068970, .0014045, + -.0003024, .0000780, -.0095859, .1793650, .1419169, + -.6291373, -.5028569, .7302286, .7510667, -.0143963, + .0290129, .0024219, -.0016462, .0003814, -.0001952, + .0000437, -.0000225, .0005520, .2007955, .1356290, + -.4419165, -.3769287, .7119587, -.3065927, .7528573, + .0176378, -.0054979, .0002368, -.0000925, .0006601, + .1071095, .1414353, -.0895327, -.1605303, -.4797120, + .3079551, .7812009, .1727998, .0007864, .0002087, + .0044302, -.0914927, -.0746269, .3285305, .3118424, + -.1115425, -1.3488819, -.1443211, 1.6772363, .0384172, + -.0164785, .0020801, -.0010821, .0002065, -.0001037, + -.0001655, -.0938109, -.0620236, .2184743, .2309898, + -.1251186, .2879628, -1.3685537, .8894145, .6333244, + .0098144, -.0022878, -.0000872, -.0304496, -.0378562, + .0119581, .0804654, .1018100, -.0481489, -.3603243, + .0330914, .6591098, .4462350, -.0034850, .0458017, + .0342622, -.1550819, -.1661853, .0363420, .7567324, + -.5036288, -1.0921824, 1.3679974, .2659390, .0049276, + -.0002693, .0000138, .0000010, .0001130, .0363717, + .0251220, -.0857424, -.0852562, .0783937, -.1451990, + .5779824, -.1722212, -.8379022, 1.0861069, .2223175, + .0011511, -.0188380, -.0147892, .0659132, .0687341, + -.0052828, -.3381737, .2871040, .4984315, -.5123500, + -.7947457, 1.1273943, .3097277, -.0019019, .0009616, + -.0004716, .0056996, .0041715, -.0190195, -.0209898, + .0037936, .0966879, -.0946630, -.1439868, .1543836, + .2713632, -.3765702, -.2656102, .6435321, .5053889}, std::vector{5, 5, 5, 1}, std::vector{5, 5, 5, 0}), - SlaterTypeAtomicShell(3, - std::vector{30.646406, 18.859879, - 12.433128, 8.224069, - 7.677769, 5.545284}, - std::vector{4, 4, 4, 5, 4, 4}, - std::vector>{{.0180943}, - {.2493732}, - {.4997068}, - {-.2180428}, - {.5299271}, - {.0090766}}, - std::vector{7}, std::vector{7})})}, + SlaterTypeAtomicShell( + 3, + std::vector{30.646406, 18.859879, 12.433128, 8.224069, + 7.677769, 5.545284}, + std::vector{4, 4, 4, 5, 4, 4}, + std::vector{ + .1148917, .8865817, -.0018084, .0032439, -.0026644, + .0024891, -.0017243, -.0006456, .0008148, .0003573, + -.0002544, .0000691, -.0000388, .0000094, -.0000049, + -.0055220, -.7536588, -.2575405, -.0304560, .0191390, + .0077302, -.0093363, -.0029682, .0006455, -.0003654, + .0000387, -.0000150, .0035600, .4573200, .5003718, + .1551280, -.0630094, .0223355, -.0050780, .0018910, + -.0005589, .0001183, -.0000338, .0180943, .2493732, + .4997068, -.2180428, .5299271, .0090766, .0323053, + -.3896553, -.2530307, 1.1779345, .0992529, .0000240, + .0004731, .0003871, -.0006495, -.0001016, .0000785, + -.0000225, .0000120, -.0000029, .0000015, -.0017329, + -.3893565, -.2508140, .7317337, .3265106, -.1280490, + .2625049, .0272547, -.0042495, .0020572, -.0001796, + .0000674, -.0013609, -.2519913, -.3116220, .0870658, + .4984930, .5155794, .0527689, -.0068970, .0014045, + -.0003024, .0000780, -.0095859, .1793650, .1419169, + -.6291373, -.5028569, .7302286, .7510667, -.0143963, + .0290129, .0024219, -.0016462, .0003814, -.0001952, + .0000437, -.0000225, .0005520, .2007955, .1356290, + -.4419165, -.3769287, .7119587, -.3065927, .7528573, + .0176378, -.0054979, .0002368, -.0000925, .0006601, + .1071095, .1414353, -.0895327, -.1605303, -.4797120, + .3079551, .7812009, .1727998, .0007864, .0002087, + .0044302, -.0914927, -.0746269, .3285305, .3118424, + -.1115425, -1.3488819, -.1443211, 1.6772363, .0384172, + -.0164785, .0020801, -.0010821, .0002065, -.0001037, + -.0001655, -.0938109, -.0620236, .2184743, .2309898, + -.1251186, .2879628, -1.3685537, .8894145, .6333244, + .0098144, -.0022878, -.0000872, -.0304496, -.0378562, + .0119581, .0804654, .1018100, -.0481489, -.3603243, + .0330914, .6591098, .4462350, -.0034850, .0458017, + .0342622, -.1550819, -.1661853, .0363420, .7567324, + -.5036288, -1.0921824, 1.3679974, .2659390, .0049276, + -.0002693, .0000138, .0000010, .0001130, .0363717, + .0251220, -.0857424, -.0852562, .0783937, -.1451990, + .5779824, -.1722212, -.8379022, 1.0861069, .2223175, + .0011511, -.0188380, -.0147892, .0659132, .0687341, + -.0052828, -.3381737, .2871040, .4984315, -.5123500, + -.7947457, 1.1273943, .3097277, -.0019019, .0009616, + -.0004716, .0056996, .0041715, -.0190195, -.0209898, + .0037936, .0966879, -.0946630, -.1439868, .1543836, + .2713632, -.3765702, -.2656102, .6435321, .5053889}, + std::vector{7}, std::vector{7})})}, {90, SlaterTypeAtom( 90, @@ -3302,93 +5854,205 @@ static const std::map k00heavy{ 1.957576, .895730, .642855}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.1200990, .0333656, -.0098424, .0047034, -.0036651, - .0012334, -.0004931}, - {.8815923, -.3914290, .1801121, -.0923276, .0466871, - -.0196466, .0060044}, - {-.0021026, -.2532484, .1424387, -.0749325, .0347804, - -.0153911, .0044220}, - {.0032826, 1.1801209, -.6313994, .3302920, -.1575690, - .0686177, -.0201109}, - {-.0027010, .0980253, -.5075807, .3178437, -.1711134, - .0724514, -.0223145}, - {.0025422, -.0004182, .7558642, -.1333352, .0477342, - -.0096437, .0049014}, - {-.0017801, .0006590, .7324852, -1.3489750, .7660402, - -.3519518, .1024187}, - {-.0006966, .0004392, -.0128007, -.1490560, -.5294024, - .3081223, -.1023554}, - {.0008697, -.0007177, .0262677, 1.6945428, -1.1153291, - .5224699, -.1534364}, - {.0004235, -.0001371, .0020856, .0410371, 1.4135093, - -.4789534, .1380332}, - {-.0003101, .0001062, -.0014616, -.0184517, .2480229, - -.9213468, .3304689}, - {.0000798, -.0000284, .0003166, .0021163, .0062890, - 1.1468723, -.4054897}, - {-.0000428, .0000145, -.0001503, -.0010401, -.0005232, - .3443889, -.2701008}, - {.0000095, -.0000032, .0000305, .0001760, .0000586, - -.0014594, .6070797}, - {-.0000047, .0000016, -.0000148, -.0000830, -.0000191, - .0007830, .5455172}}, + std::vector{ + .1200990, .8815923, -.0021026, .0032826, -.0027010, + .0025422, -.0017801, -.0006966, .0008697, .0004235, + -.0003101, .0000798, -.0000428, .0000095, -.0000047, + -.0053421, -.7545122, -.2569314, -.0298021, .0184939, + .0075874, -.0089373, -.0030917, .0007417, -.0004193, + .0000391, -.0000146, .0031826, .4492931, .4986926, + .1529973, -.0440481, .0144247, -.0034667, .0015782, + -.0005068, .0001523, -.0000396, .0180325, .2523892, + .5188325, -.1870913, .4687865, .0162251, .0333656, + -.3914290, -.2532484, 1.1801209, .0980253, -.0004182, + .0006590, .0004392, -.0007177, -.0001371, .0001062, + -.0000284, .0000145, -.0000032, .0000016, -.0016649, + -.3902926, -.2512736, .7224653, .3352140, -.1321109, + .2655522, .0303413, -.0052866, .0025897, -.0001975, + .0000719, -.0012188, -.2486148, -.3126712, .0409978, + .5472579, .5212498, .0395267, -.0078739, .0017235, + -.0004956, .0001181, -.0098424, .1801121, .1424387, + -.6313994, -.5075807, .7558642, .7324852, -.0128007, + .0262677, .0020856, -.0014616, .0003166, -.0001503, + .0000305, -.0000148, .0005270, .2019788, .1363338, + -.4364264, -.3831958, .7435981, -.3077817, .7214663, + .0181174, -.0057524, .0001987, -.0000825, .0006064, + .1078376, .1446990, -.0577246, -.2208294, -.4623053, + .4241750, .7434343, .0967889, -.0023281, .0006631, + .0047034, -.0923276, -.0749325, .3302920, .3178437, + -.1333352, -1.3489750, -.1490560, 1.6945428, .0410371, + -.0184517, .0021163, -.0010401, .0001760, -.0000830, + -.0001661, -.0955038, -.0632900, .2179909, .2354721, + -.1474655, .3066336, -1.4038035, .8197282, .7336526, + .0104700, -.0023044, -.0001103, -.0331678, -.0427688, + .0095852, .0893049, .1262592, -.1102053, -.3812704, + .0924581, .6905171, .3858830, -.0036651, .0466871, + .0347804, -.1575690, -.1711134, .0477342, .7660402, + -.5294024, -1.1153291, 1.4135093, .2480229, .0062890, + -.0005232, .0000586, -.0000191, .0001191, .0381249, + .0264673, -.0879567, -.0888839, .0980544, -.1582463, + .5986024, -.0648631, -1.0066944, 1.1210335, .2164715, + .0012334, -.0196466, -.0153911, .0686177, .0724514, + -.0096437, -.3519518, .3081223, .5224699, -.4789534, + -.9213468, 1.1468723, .3443889, -.0014594, .0007830, + -.0004931, .0060044, .0044220, -.0201109, -.0223145, + .0049014, .1024187, -.1023554, -.1534364, .1380332, + .3304689, -.4054897, -.2701008, .6070797, .5455172}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{85.220586, 47.923019, 42.810133, 25.930725, - 25.894042, 14.310752, - 14.333548, 10.146515, + 25.894042, 14.310752, 14.333548, 10.146515, 5.791359, 4.757648, 2.238531, 1.497187}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-.0053421, -.0016649, .0005270, -.0001661, .0001191}, - {-.7545122, -.3902926, .2019788, -.0955038, .0381249}, - {-.2569314, -.2512736, .1363338, -.0632900, .0264673}, - {-.0298021, .7224653, -.4364264, .2179909, -.0879567}, - {.0184939, .3352140, -.3831958, .2354721, -.0888839}, - {.0075874, -.1321109, .7435981, -.1474655, .0980544}, - {-.0089373, .2655522, -.3077817, .3066336, -.1582463}, - {-.0030917, .0303413, .7214663, -1.4038035, .5986024}, - {.0007417, -.0052866, .0181174, .8197282, -.0648631}, - {-.0004193, .0025897, -.0057524, .7336526, -1.0066944}, - {.0000391, -.0001975, .0001987, .0104700, 1.1210335}, - {-.0000146, .0000719, -.0000825, -.0023044, .2164715}}, + std::vector{ + .1200990, .8815923, -.0021026, .0032826, -.0027010, + .0025422, -.0017801, -.0006966, .0008697, .0004235, + -.0003101, .0000798, -.0000428, .0000095, -.0000047, + -.0053421, -.7545122, -.2569314, -.0298021, .0184939, + .0075874, -.0089373, -.0030917, .0007417, -.0004193, + .0000391, -.0000146, .0031826, .4492931, .4986926, + .1529973, -.0440481, .0144247, -.0034667, .0015782, + -.0005068, .0001523, -.0000396, .0180325, .2523892, + .5188325, -.1870913, .4687865, .0162251, .0333656, + -.3914290, -.2532484, 1.1801209, .0980253, -.0004182, + .0006590, .0004392, -.0007177, -.0001371, .0001062, + -.0000284, .0000145, -.0000032, .0000016, -.0016649, + -.3902926, -.2512736, .7224653, .3352140, -.1321109, + .2655522, .0303413, -.0052866, .0025897, -.0001975, + .0000719, -.0012188, -.2486148, -.3126712, .0409978, + .5472579, .5212498, .0395267, -.0078739, .0017235, + -.0004956, .0001181, -.0098424, .1801121, .1424387, + -.6313994, -.5075807, .7558642, .7324852, -.0128007, + .0262677, .0020856, -.0014616, .0003166, -.0001503, + .0000305, -.0000148, .0005270, .2019788, .1363338, + -.4364264, -.3831958, .7435981, -.3077817, .7214663, + .0181174, -.0057524, .0001987, -.0000825, .0006064, + .1078376, .1446990, -.0577246, -.2208294, -.4623053, + .4241750, .7434343, .0967889, -.0023281, .0006631, + .0047034, -.0923276, -.0749325, .3302920, .3178437, + -.1333352, -1.3489750, -.1490560, 1.6945428, .0410371, + -.0184517, .0021163, -.0010401, .0001760, -.0000830, + -.0001661, -.0955038, -.0632900, .2179909, .2354721, + -.1474655, .3066336, -1.4038035, .8197282, .7336526, + .0104700, -.0023044, -.0001103, -.0331678, -.0427688, + .0095852, .0893049, .1262592, -.1102053, -.3812704, + .0924581, .6905171, .3858830, -.0036651, .0466871, + .0347804, -.1575690, -.1711134, .0477342, .7660402, + -.5294024, -1.1153291, 1.4135093, .2480229, .0062890, + -.0005232, .0000586, -.0000191, .0001191, .0381249, + .0264673, -.0879567, -.0888839, .0980544, -.1582463, + .5986024, -.0648631, -1.0066944, 1.1210335, .2164715, + .0012334, -.0196466, -.0153911, .0686177, .0724514, + -.0096437, -.3519518, .3081223, .5224699, -.4789534, + -.9213468, 1.1468723, .3443889, -.0014594, .0007830, + -.0004931, .0060044, .0044220, -.0201109, -.0223145, + .0049014, .1024187, -.1023554, -.1534364, .1380332, + .3304689, -.4054897, -.2701008, .6070797, .5455172}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{56.959163, 32.929578, 27.232169, 18.308145, - 14.322241, 10.902954, - 6.981844, 4.936825, 3.242964, 1.958372, - 1.173942}, + 14.322241, 10.902954, 6.981844, 4.936825, + 3.242964, 1.958372, 1.173942}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0031826, -.0012188, .0006064, -.0001103}, - {.4492931, -.2486148, .1078376, -.0331678}, - {.4986926, -.3126712, .1446990, -.0427688}, - {.1529973, .0409978, -.0577246, .0095852}, - {-.0440481, .5472579, -.2208294, .0893049}, - {.0144247, .5212498, -.4623053, .1262592}, - {-.0034667, .0395267, .4241750, -.1102053}, - {.0015782, -.0078739, .7434343, -.3812704}, - {-.0005068, .0017235, .0967889, .0924581}, - {.0001523, -.0004956, -.0023281, .6905171}, - {-.0000396, .0001181, .0006631, .3858830}}, + std::vector{ + .1200990, .8815923, -.0021026, .0032826, -.0027010, + .0025422, -.0017801, -.0006966, .0008697, .0004235, + -.0003101, .0000798, -.0000428, .0000095, -.0000047, + -.0053421, -.7545122, -.2569314, -.0298021, .0184939, + .0075874, -.0089373, -.0030917, .0007417, -.0004193, + .0000391, -.0000146, .0031826, .4492931, .4986926, + .1529973, -.0440481, .0144247, -.0034667, .0015782, + -.0005068, .0001523, -.0000396, .0180325, .2523892, + .5188325, -.1870913, .4687865, .0162251, .0333656, + -.3914290, -.2532484, 1.1801209, .0980253, -.0004182, + .0006590, .0004392, -.0007177, -.0001371, .0001062, + -.0000284, .0000145, -.0000032, .0000016, -.0016649, + -.3902926, -.2512736, .7224653, .3352140, -.1321109, + .2655522, .0303413, -.0052866, .0025897, -.0001975, + .0000719, -.0012188, -.2486148, -.3126712, .0409978, + .5472579, .5212498, .0395267, -.0078739, .0017235, + -.0004956, .0001181, -.0098424, .1801121, .1424387, + -.6313994, -.5075807, .7558642, .7324852, -.0128007, + .0262677, .0020856, -.0014616, .0003166, -.0001503, + .0000305, -.0000148, .0005270, .2019788, .1363338, + -.4364264, -.3831958, .7435981, -.3077817, .7214663, + .0181174, -.0057524, .0001987, -.0000825, .0006064, + .1078376, .1446990, -.0577246, -.2208294, -.4623053, + .4241750, .7434343, .0967889, -.0023281, .0006631, + .0047034, -.0923276, -.0749325, .3302920, .3178437, + -.1333352, -1.3489750, -.1490560, 1.6945428, .0410371, + -.0184517, .0021163, -.0010401, .0001760, -.0000830, + -.0001661, -.0955038, -.0632900, .2179909, .2354721, + -.1474655, .3066336, -1.4038035, .8197282, .7336526, + .0104700, -.0023044, -.0001103, -.0331678, -.0427688, + .0095852, .0893049, .1262592, -.1102053, -.3812704, + .0924581, .6905171, .3858830, -.0036651, .0466871, + .0347804, -.1575690, -.1711134, .0477342, .7660402, + -.5294024, -1.1153291, 1.4135093, .2480229, .0062890, + -.0005232, .0000586, -.0000191, .0001191, .0381249, + .0264673, -.0879567, -.0888839, .0980544, -.1582463, + .5986024, -.0648631, -1.0066944, 1.1210335, .2164715, + .0012334, -.0196466, -.0153911, .0686177, .0724514, + -.0096437, -.3519518, .3081223, .5224699, -.4789534, + -.9213468, 1.1468723, .3443889, -.0014594, .0007830, + -.0004931, .0060044, .0044220, -.0201109, -.0223145, + .0049014, .1024187, -.1023554, -.1534364, .1380332, + .3304689, -.4054897, -.2701008, .6070797, .5455172}, std::vector{5, 5, 5, 2}, std::vector{5, 5, 5, 0}), - SlaterTypeAtomicShell(3, - std::vector{31.067912, 19.143075, - 12.571937, 8.226585, - 7.787099, 6.101665}, - std::vector{4, 4, 4, 5, 4, 4}, - std::vector>{{.0180325}, - {.2523892}, - {.5188325}, - {-.1870913}, - {.4687865}, - {.0162251}}, - std::vector{7}, std::vector{7})})}, + SlaterTypeAtomicShell( + 3, + std::vector{31.067912, 19.143075, 12.571937, 8.226585, + 7.787099, 6.101665}, + std::vector{4, 4, 4, 5, 4, 4}, + std::vector{ + .1200990, .8815923, -.0021026, .0032826, -.0027010, + .0025422, -.0017801, -.0006966, .0008697, .0004235, + -.0003101, .0000798, -.0000428, .0000095, -.0000047, + -.0053421, -.7545122, -.2569314, -.0298021, .0184939, + .0075874, -.0089373, -.0030917, .0007417, -.0004193, + .0000391, -.0000146, .0031826, .4492931, .4986926, + .1529973, -.0440481, .0144247, -.0034667, .0015782, + -.0005068, .0001523, -.0000396, .0180325, .2523892, + .5188325, -.1870913, .4687865, .0162251, .0333656, + -.3914290, -.2532484, 1.1801209, .0980253, -.0004182, + .0006590, .0004392, -.0007177, -.0001371, .0001062, + -.0000284, .0000145, -.0000032, .0000016, -.0016649, + -.3902926, -.2512736, .7224653, .3352140, -.1321109, + .2655522, .0303413, -.0052866, .0025897, -.0001975, + .0000719, -.0012188, -.2486148, -.3126712, .0409978, + .5472579, .5212498, .0395267, -.0078739, .0017235, + -.0004956, .0001181, -.0098424, .1801121, .1424387, + -.6313994, -.5075807, .7558642, .7324852, -.0128007, + .0262677, .0020856, -.0014616, .0003166, -.0001503, + .0000305, -.0000148, .0005270, .2019788, .1363338, + -.4364264, -.3831958, .7435981, -.3077817, .7214663, + .0181174, -.0057524, .0001987, -.0000825, .0006064, + .1078376, .1446990, -.0577246, -.2208294, -.4623053, + .4241750, .7434343, .0967889, -.0023281, .0006631, + .0047034, -.0923276, -.0749325, .3302920, .3178437, + -.1333352, -1.3489750, -.1490560, 1.6945428, .0410371, + -.0184517, .0021163, -.0010401, .0001760, -.0000830, + -.0001661, -.0955038, -.0632900, .2179909, .2354721, + -.1474655, .3066336, -1.4038035, .8197282, .7336526, + .0104700, -.0023044, -.0001103, -.0331678, -.0427688, + .0095852, .0893049, .1262592, -.1102053, -.3812704, + .0924581, .6905171, .3858830, -.0036651, .0466871, + .0347804, -.1575690, -.1711134, .0477342, .7660402, + -.5294024, -1.1153291, 1.4135093, .2480229, .0062890, + -.0005232, .0000586, -.0000191, .0001191, .0381249, + .0264673, -.0879567, -.0888839, .0980544, -.1582463, + .5986024, -.0648631, -1.0066944, 1.1210335, .2164715, + .0012334, -.0196466, -.0153911, .0686177, .0724514, + -.0096437, -.3519518, .3081223, .5224699, -.4789534, + -.9213468, 1.1468723, .3443889, -.0014594, .0007830, + -.0004931, .0060044, .0044220, -.0201109, -.0223145, + .0049014, .1024187, -.1023554, -.1534364, .1380332, + .3304689, -.4054897, -.2701008, .6070797, .5455172}, + std::vector{7}, std::vector{7})})}, {91, SlaterTypeAtom( 91, @@ -3408,94 +6072,212 @@ static const std::map k00heavy{ 1.895353, .856942, .621841}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.1256606, .0341863, -.0098148, .0049203, -.0039166, - .0013294, -.0005253}, - {.8762828, -.3929341, .1805054, -.0930729, .0474400, - -.0195784, .0057118}, - {-.0024453, -.2529999, .1429047, -.0750685, .0348917, - -.0150876, .0040729}, - {.0033408, 1.1836090, -.6347507, .3322846, -.1590664, - .0677603, -.0187601}, - {-.0027538, .0944246, -.5110795, .3244885, -.1764763, - .0734501, -.0215980}, - {.0026076, -.0001147, .7921960, -.1678046, .0697701, - -.0196615, .0080482}, - {-.0018538, .0004194, .7040066, -1.3410496, .7603860, - -.3410921, .0931346}, - {-.0007395, .0003408, -.0100891, -.1259436, -.5777359, - .3305801, -.1048969}, - {.0009385, -.0006043, .0220511, 1.6904088, -1.1024108, - .5037307, -.1390012}, - {.0004092, -.0000678, .0010291, .0375163, 1.3130828, - -.4690024, .1375514}, - {-.0002786, .0000519, -.0007053, -.0146173, .3705680, - -.8526638, .2741537}, - {.0000622, -.0000125, .0001281, .0012028, .0056215, - 1.1336456, -.3643954}, - {-.0000350, .0000064, -.0000581, -.0006289, -.0005017, - .2850500, -.2421426}, - {.0000089, -.0000016, .0000128, .0001158, .0000493, - -.0027314, .6272943}, - {-.0000046, .0000008, -.0000064, -.0000569, -.0000165, - .0012535, .5138243}}, + std::vector{ + .1256606, .8762828, -.0024453, .0033408, -.0027538, + .0026076, -.0018538, -.0007395, .0009385, .0004092, + -.0002786, .0000622, -.0000350, .0000089, -.0000046, + -.0051917, -.7487456, -.2615860, -.0325777, .0201456, + .0085048, -.0101368, -.0032442, .0007086, -.0003815, + .0000397, -.0000157, .0030067, .4513832, .5010479, + .1583126, -.0598390, .0213613, -.0049186, .0018888, + -.0005614, .0001250, -.0000352, .0174072, .2513461, + .5307624, -.2857608, .5656323, .0005997, .0000249, + .0000194, .0341863, -.3929341, -.2529999, 1.1836090, + .0944246, -.0001147, .0004194, .0003408, -.0006043, + -.0000678, .0000519, -.0000125, .0000064, -.0000016, + .0000008, -.0016486, -.3876137, -.2510255, .6832306, + .3603350, -.1465943, .2908115, .0303849, -.0048395, + .0022274, -.0001929, .0000739, -.0011295, -.2510022, + -.3159392, .0639931, .5186800, .5189943, .0498426, + -.0071428, .0015206, -.0003411, .0000775, -.0050467, + -.0859573, -.1560222, .2457048, -.2181933, .5327375, + .4243645, .1168648, -.0098148, .1805054, .1429047, + -.6347507, -.5110795, .7921960, .7040066, -.0100891, + .0220511, .0010291, -.0007053, .0001281, -.0000581, + .0000128, -.0000064, .0005302, .2012140, .1363246, + -.4066721, -.3894187, .7641091, -.4015112, .7711521, + .0180593, -.0049677, .0002054, -.0000829, .0005736, + .1095359, .1473926, -.0786231, -.1771675, -.5061559, + .3506529, .7776464, .1516008, .0000430, -.0001011, + .0049203, -.0930729, -.0750685, .3322846, .3244885, + -.1678046, -1.3410496, -.1259436, 1.6904088, .0375163, + -.0146173, .0012028, -.0006289, .0001158, -.0000569, + -.0001552, -.0956927, -.0632814, .2041402, .2414667, + -.1407530, .3687073, -1.4760476, .8613806, .7035924, + .0105120, -.0024280, -.0000836, -.0327833, -.0419761, + .0115698, .0850987, .1222370, -.0697808, -.3881995, + .0610383, .6759252, .4204505, -.0039166, .0474400, + .0348917, -.1590664, -.1764763, .0697701, .7603860, + -.5777359, -1.1024108, 1.3130828, .3705680, .0056215, + -.0005017, .0000493, -.0000165, .0001053, .0371577, + .0255950, -.0801994, -.0900730, .0800143, -.1809388, + .6372965, -.1791618, -.8508784, 1.0531476, .2499894, + .0013294, -.0195784, -.0150876, .0677603, .0734501, + -.0196615, -.3410921, .3305801, .5037307, -.4690024, + -.8526638, 1.1336456, .2850500, -.0027314, .0012535, + -.0005253, .0057118, .0040729, -.0187601, -.0215980, + .0080482, .0931346, -.1048969, -.1390012, .1375514, + .2741537, -.3643954, -.2421426, .6272943, .5138243}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{86.263329, 48.638467, 43.514489, 26.497383, - 26.436470, 14.678283, - 14.575967, 10.410317, + 26.436470, 14.678283, 14.575967, 10.410317, 5.938724, 4.794282, 2.231963, 1.512972}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-.0051917, -.0016486, .0005302, -.0001552, .0001053}, - {-.7487456, -.3876137, .2012140, -.0956927, .0371577}, - {-.2615860, -.2510255, .1363246, -.0632814, .0255950}, - {-.0325777, .6832306, -.4066721, .2041402, -.0801994}, - {.0201456, .3603350, -.3894187, .2414667, -.0900730}, - {.0085048, -.1465943, .7641091, -.1407530, .0800143}, - {-.0101368, .2908115, -.4015112, .3687073, -.1809388}, - {-.0032442, .0303849, .7711521, -1.4760476, .6372965}, - {.0007086, -.0048395, .0180593, .8613806, -.1791618}, - {-.0003815, .0022274, -.0049677, .7035924, -.8508784}, - {.0000397, -.0001929, .0002054, .0105120, 1.0531476}, - {-.0000157, .0000739, -.0000829, -.0024280, .2499894}}, + std::vector{ + .1256606, .8762828, -.0024453, .0033408, -.0027538, + .0026076, -.0018538, -.0007395, .0009385, .0004092, + -.0002786, .0000622, -.0000350, .0000089, -.0000046, + -.0051917, -.7487456, -.2615860, -.0325777, .0201456, + .0085048, -.0101368, -.0032442, .0007086, -.0003815, + .0000397, -.0000157, .0030067, .4513832, .5010479, + .1583126, -.0598390, .0213613, -.0049186, .0018888, + -.0005614, .0001250, -.0000352, .0174072, .2513461, + .5307624, -.2857608, .5656323, .0005997, .0000249, + .0000194, .0341863, -.3929341, -.2529999, 1.1836090, + .0944246, -.0001147, .0004194, .0003408, -.0006043, + -.0000678, .0000519, -.0000125, .0000064, -.0000016, + .0000008, -.0016486, -.3876137, -.2510255, .6832306, + .3603350, -.1465943, .2908115, .0303849, -.0048395, + .0022274, -.0001929, .0000739, -.0011295, -.2510022, + -.3159392, .0639931, .5186800, .5189943, .0498426, + -.0071428, .0015206, -.0003411, .0000775, -.0050467, + -.0859573, -.1560222, .2457048, -.2181933, .5327375, + .4243645, .1168648, -.0098148, .1805054, .1429047, + -.6347507, -.5110795, .7921960, .7040066, -.0100891, + .0220511, .0010291, -.0007053, .0001281, -.0000581, + .0000128, -.0000064, .0005302, .2012140, .1363246, + -.4066721, -.3894187, .7641091, -.4015112, .7711521, + .0180593, -.0049677, .0002054, -.0000829, .0005736, + .1095359, .1473926, -.0786231, -.1771675, -.5061559, + .3506529, .7776464, .1516008, .0000430, -.0001011, + .0049203, -.0930729, -.0750685, .3322846, .3244885, + -.1678046, -1.3410496, -.1259436, 1.6904088, .0375163, + -.0146173, .0012028, -.0006289, .0001158, -.0000569, + -.0001552, -.0956927, -.0632814, .2041402, .2414667, + -.1407530, .3687073, -1.4760476, .8613806, .7035924, + .0105120, -.0024280, -.0000836, -.0327833, -.0419761, + .0115698, .0850987, .1222370, -.0697808, -.3881995, + .0610383, .6759252, .4204505, -.0039166, .0474400, + .0348917, -.1590664, -.1764763, .0697701, .7603860, + -.5777359, -1.1024108, 1.3130828, .3705680, .0056215, + -.0005017, .0000493, -.0000165, .0001053, .0371577, + .0255950, -.0801994, -.0900730, .0800143, -.1809388, + .6372965, -.1791618, -.8508784, 1.0531476, .2499894, + .0013294, -.0195784, -.0150876, .0677603, .0734501, + -.0196615, -.3410921, .3305801, .5037307, -.4690024, + -.8526638, 1.1336456, .2850500, -.0027314, .0012535, + -.0005253, .0057118, .0040729, -.0187601, -.0215980, + .0080482, .0931346, -.1048969, -.1390012, .1375514, + .2741537, -.3643954, -.2421426, .6272943, .5138243}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{58.112116, 33.309553, 27.538253, 18.230484, - 14.427148, 11.238129, - 7.505177, 5.250125, 3.548260, 1.994271, - 1.159970}, + 14.427148, 11.238129, 7.505177, 5.250125, + 3.548260, 1.994271, 1.159970}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0030067, -.0011295, .0005736, -.0000836}, - {.4513832, -.2510022, .1095359, -.0327833}, - {.5010479, -.3159392, .1473926, -.0419761}, - {.1583126, .0639931, -.0786231, .0115698}, - {-.0598390, .5186800, -.1771675, .0850987}, - {.0213613, .5189943, -.5061559, .1222370}, - {-.0049186, .0498426, .3506529, -.0697808}, - {.0018888, -.0071428, .7776464, -.3881995}, - {-.0005614, .0015206, .1516008, .0610383}, - {.0001250, -.0003411, .0000430, .6759252}, - {-.0000352, .0000775, -.0001011, .4204505}}, + std::vector{ + .1256606, .8762828, -.0024453, .0033408, -.0027538, + .0026076, -.0018538, -.0007395, .0009385, .0004092, + -.0002786, .0000622, -.0000350, .0000089, -.0000046, + -.0051917, -.7487456, -.2615860, -.0325777, .0201456, + .0085048, -.0101368, -.0032442, .0007086, -.0003815, + .0000397, -.0000157, .0030067, .4513832, .5010479, + .1583126, -.0598390, .0213613, -.0049186, .0018888, + -.0005614, .0001250, -.0000352, .0174072, .2513461, + .5307624, -.2857608, .5656323, .0005997, .0000249, + .0000194, .0341863, -.3929341, -.2529999, 1.1836090, + .0944246, -.0001147, .0004194, .0003408, -.0006043, + -.0000678, .0000519, -.0000125, .0000064, -.0000016, + .0000008, -.0016486, -.3876137, -.2510255, .6832306, + .3603350, -.1465943, .2908115, .0303849, -.0048395, + .0022274, -.0001929, .0000739, -.0011295, -.2510022, + -.3159392, .0639931, .5186800, .5189943, .0498426, + -.0071428, .0015206, -.0003411, .0000775, -.0050467, + -.0859573, -.1560222, .2457048, -.2181933, .5327375, + .4243645, .1168648, -.0098148, .1805054, .1429047, + -.6347507, -.5110795, .7921960, .7040066, -.0100891, + .0220511, .0010291, -.0007053, .0001281, -.0000581, + .0000128, -.0000064, .0005302, .2012140, .1363246, + -.4066721, -.3894187, .7641091, -.4015112, .7711521, + .0180593, -.0049677, .0002054, -.0000829, .0005736, + .1095359, .1473926, -.0786231, -.1771675, -.5061559, + .3506529, .7776464, .1516008, .0000430, -.0001011, + .0049203, -.0930729, -.0750685, .3322846, .3244885, + -.1678046, -1.3410496, -.1259436, 1.6904088, .0375163, + -.0146173, .0012028, -.0006289, .0001158, -.0000569, + -.0001552, -.0956927, -.0632814, .2041402, .2414667, + -.1407530, .3687073, -1.4760476, .8613806, .7035924, + .0105120, -.0024280, -.0000836, -.0327833, -.0419761, + .0115698, .0850987, .1222370, -.0697808, -.3881995, + .0610383, .6759252, .4204505, -.0039166, .0474400, + .0348917, -.1590664, -.1764763, .0697701, .7603860, + -.5777359, -1.1024108, 1.3130828, .3705680, .0056215, + -.0005017, .0000493, -.0000165, .0001053, .0371577, + .0255950, -.0801994, -.0900730, .0800143, -.1809388, + .6372965, -.1791618, -.8508784, 1.0531476, .2499894, + .0013294, -.0195784, -.0150876, .0677603, .0734501, + -.0196615, -.3410921, .3305801, .5037307, -.4690024, + -.8526638, 1.1336456, .2850500, -.0027314, .0012535, + -.0005253, .0057118, .0040729, -.0187601, -.0215980, + .0080482, .0931346, -.1048969, -.1390012, .1375514, + .2741537, -.3643954, -.2421426, .6272943, .5138243}, std::vector{5, 5, 5, 1}, std::vector{5, 5, 5, 0}), SlaterTypeAtomicShell( 3, std::vector{31.632165, 19.500417, 12.787924, 8.093836, 7.520518, 4.364677, 2.642847, 1.592222}, std::vector{4, 4, 4, 5, 4, 4, 4, 4}, - std::vector>{{.0174072, -.0050467}, - {.2513461, -.0859573}, - {.5307624, -.1560222}, - {-.2857608, .2457048}, - {.5656323, -.2181933}, - {.0005997, .5327375}, - {.0000249, .4243645}, - {.0000194, .1168648}}, + std::vector{ + .1256606, .8762828, -.0024453, .0033408, -.0027538, + .0026076, -.0018538, -.0007395, .0009385, .0004092, + -.0002786, .0000622, -.0000350, .0000089, -.0000046, + -.0051917, -.7487456, -.2615860, -.0325777, .0201456, + .0085048, -.0101368, -.0032442, .0007086, -.0003815, + .0000397, -.0000157, .0030067, .4513832, .5010479, + .1583126, -.0598390, .0213613, -.0049186, .0018888, + -.0005614, .0001250, -.0000352, .0174072, .2513461, + .5307624, -.2857608, .5656323, .0005997, .0000249, + .0000194, .0341863, -.3929341, -.2529999, 1.1836090, + .0944246, -.0001147, .0004194, .0003408, -.0006043, + -.0000678, .0000519, -.0000125, .0000064, -.0000016, + .0000008, -.0016486, -.3876137, -.2510255, .6832306, + .3603350, -.1465943, .2908115, .0303849, -.0048395, + .0022274, -.0001929, .0000739, -.0011295, -.2510022, + -.3159392, .0639931, .5186800, .5189943, .0498426, + -.0071428, .0015206, -.0003411, .0000775, -.0050467, + -.0859573, -.1560222, .2457048, -.2181933, .5327375, + .4243645, .1168648, -.0098148, .1805054, .1429047, + -.6347507, -.5110795, .7921960, .7040066, -.0100891, + .0220511, .0010291, -.0007053, .0001281, -.0000581, + .0000128, -.0000064, .0005302, .2012140, .1363246, + -.4066721, -.3894187, .7641091, -.4015112, .7711521, + .0180593, -.0049677, .0002054, -.0000829, .0005736, + .1095359, .1473926, -.0786231, -.1771675, -.5061559, + .3506529, .7776464, .1516008, .0000430, -.0001011, + .0049203, -.0930729, -.0750685, .3322846, .3244885, + -.1678046, -1.3410496, -.1259436, 1.6904088, .0375163, + -.0146173, .0012028, -.0006289, .0001158, -.0000569, + -.0001552, -.0956927, -.0632814, .2041402, .2414667, + -.1407530, .3687073, -1.4760476, .8613806, .7035924, + .0105120, -.0024280, -.0000836, -.0327833, -.0419761, + .0115698, .0850987, .1222370, -.0697808, -.3881995, + .0610383, .6759252, .4204505, -.0039166, .0474400, + .0348917, -.1590664, -.1764763, .0697701, .7603860, + -.5777359, -1.1024108, 1.3130828, .3705680, .0056215, + -.0005017, .0000493, -.0000165, .0001053, .0371577, + .0255950, -.0801994, -.0900730, .0800143, -.1809388, + .6372965, -.1791618, -.8508784, 1.0531476, .2499894, + .0013294, -.0195784, -.0150876, .0677603, .0734501, + -.0196615, -.3410921, .3305801, .5037307, -.4690024, + -.8526638, 1.1336456, .2850500, -.0027314, .0012535, + -.0005253, .0057118, .0040729, -.0187601, -.0215980, + .0080482, .0931346, -.1048969, -.1390012, .1375514, + .2741537, -.3643954, -.2421426, .6272943, .5138243}, std::vector{7, 2}, std::vector{7, 0})})}, {92, SlaterTypeAtom( @@ -3517,60 +6299,106 @@ static const std::map k00heavy{ 0.863923, 0.624455}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.1314908, 0.0360605, -0.0104367, 0.0054282, -0.0042967, - 0.0014728, -0.0005596}, - {0.8707000, -0.3958082, 0.1817428, -0.0941977, 0.0484274, - -0.0199500, 0.0057314}, - {-0.0027993, -0.2543688, 0.1442157, -0.0757363, 0.0353325, - -0.0152640, 0.0040598}, - {0.0034122, 1.1844169, -0.6366599, 0.3337270, -0.1605925, - 0.0683254, -0.0186350}, - {-0.0028187, 0.0972836, -0.5195679, 0.3331668, -0.1830407, - 0.0761320, -0.0220267}, - {0.0026946, -0.0023122, 0.8245638, -0.1999833, 0.0905686, - -0.0284888, 0.0104142}, - {-0.0019406, 0.0016114, 0.6819648, -1.3362989, 0.7577003, - -0.3396144, 0.0911806}, - {-0.0008001, 0.0007082, -0.0072509, -0.1067436, -0.6211925, - 0.3534489, -0.1100545}, - {0.0010272, -0.0011048, 0.0174997, 1.6897707, -1.0919565, - 0.4974137, -0.1348177}, - {0.0004334, -0.0002467, 0.0000580, 0.0368797, 1.2764231, - -0.4438245, 0.1282830}, - {-0.0002902, 0.0001694, -0.0000975, -0.0137299, 0.4240410, - -0.8753248, 0.2754573}, - {0.0000596, -0.0000351, 0.0000098, 0.0009063, 0.0062788, - 1.1316892, -0.3579043}, - {-0.0000337, 0.0000192, 0.0000061, -0.0004794, -0.0008014, - 0.2752913, -0.2339463}, - {0.0000087, -0.0000049, -0.0000029, 0.0000846, 0.0001061, - -0.0028955, 0.6309013}, - {-0.0000045, 0.0000025, 0.0000016, -0.0000410, -0.0000447, - 0.0013112, 0.5074851}}, + std::vector{ + 0.1314908, 0.8707000, -0.0027993, 0.0034122, -0.0028187, + 0.0026946, -0.0019406, -0.0008001, 0.0010272, 0.0004334, + -0.0002902, 0.0000596, -0.0000337, 0.0000087, -0.0000045, + -0.0051249, -0.7482162, -0.2616987, -0.0334721, 0.0207619, + 0.0084427, -0.0101210, -0.0033276, 0.0007073, -0.0003724, + 0.0000387, -0.0000154, 0.0027152, 0.4452939, 0.5000852, + 0.1598839, -0.0505788, 0.0172429, -0.0040324, 0.0016720, + -0.0005060, 0.0001200, -0.0000336, 0.0173262, 0.2535423, + 0.5411790, -0.2693791, 0.5353342, 0.0007264, 0.0000012, + 0.0000267, 0.0360605, -0.3958082, -0.2543688, 1.1844169, + 0.0972836, -0.0023122, 0.0016114, 0.0007082, -0.0011048, + -0.0002467, 0.0001694, -0.0000351, 0.0000192, -0.0000049, + 0.0000025, -0.0016296, -0.3878068, -0.2507736, 0.6725172, + 0.3640839, -0.1444753, 0.2942467, 0.0315213, -0.0049035, + 0.0021978, -0.0001905, 0.0000735, -0.0010121, -0.2486259, + -0.3169844, 0.0339453, 0.5362811, 0.5327484, 0.0445032, + -0.0073936, 0.0016063, -0.0003694, 0.0000865, -0.0052546, + -0.0902488, -0.1678375, 0.2490057, -0.2087695, 0.5444776, + 0.4097294, 0.1029628, -0.0104367, 0.1817428, 0.1442157, + -0.6366599, -0.5195679, 0.8245638, 0.6819648, -0.0072509, + 0.0174997, 0.0000580, -0.0000975, 0.0000098, 0.0000061, + -0.0000029, 0.0000016, 0.0005308, 0.2019396, 0.1366214, + -0.3976681, -0.3881445, 0.7651783, -0.4382001, 0.7935277, + 0.0191574, -0.0050914, 0.0002247, -0.0000905, 0.0005306, + 0.1096356, 0.1495831, -0.0599203, -0.2012601, -0.5089289, + 0.4056180, 0.7518230, 0.1266983, -0.0005318, 0.0000319, + 0.0054282, -0.0941977, -0.0757363, 0.3337270, 0.3331668, + -0.1999833, -1.3362989, -0.1067436, 1.6897707, 0.0368797, + -0.0137299, 0.0009063, -0.0004794, 0.0000846, -0.0000410, + -0.0001544, -0.0967574, -0.0637979, 0.2011532, 0.2432007, + -0.1247374, 0.3990900, -1.5366656, 0.8571387, 0.7235066, + 0.0105908, -0.0024430, -0.0000765, -0.0328603, -0.0427889, + 0.0076067, 0.0873852, 0.1303788, -0.0935432, -0.3848184, + 0.0913131, 0.6762321, 0.4057067, -0.0042967, 0.0484274, + 0.0353325, -0.1605925, -0.1830407, 0.0905686, 0.7577003, + -0.6211925, -1.0919565, 1.2764231, 0.4240410, 0.0062788, + -0.0008014, 0.0001061, -0.0000447, 0.0001039, 0.0374712, + 0.0257179, -0.0788096, -0.0906799, 0.0696329, -0.1936617, + 0.6684159, -0.1924570, -0.8406671, 1.0397185, 0.2585087, + 0.0014728, -0.0199500, -0.0152640, 0.0683254, 0.0761320, + -0.0284888, -0.3396144, 0.3534489, 0.4974137, -0.4438245, + -0.8753248, 1.1316892, 0.2752913, -0.0028955, 0.0013112, + -0.0005596, 0.0057314, 0.0040598, -0.0186350, -0.0220267, + 0.0104142, 0.0911806, -0.1100545, -0.1348177, 0.1282830, + 0.2754573, -0.3579043, -0.2339463, 0.6309013, 0.5074851}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{87.226042, 49.213004, 44.065058, 26.877372, - 26.873584, 14.962805, - 14.943929, 10.636528, + 26.873584, 14.962805, 14.943929, 10.636528, 6.102765, 4.908426, 2.276364, 1.544958}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-0.0051249, -0.0016296, 0.0005308, -0.0001544, 0.0001039}, - {-0.7482162, -0.3878068, 0.2019396, -0.0967574, 0.0374712}, - {-0.2616987, -0.2507736, 0.1366214, -0.0637979, 0.0257179}, - {-0.0334721, 0.6725172, -0.3976681, 0.2011532, -0.0788096}, - {0.0207619, 0.3640839, -0.3881445, 0.2432007, -0.0906799}, - {0.0084427, -0.1444753, 0.7651783, -0.1247374, 0.0696329}, - {-0.0101210, 0.2942467, -0.4382001, 0.3990900, -0.1936617}, - {-0.0033276, 0.0315213, 0.7935277, -1.5366656, 0.6684159}, - {0.0007073, -0.0049035, 0.0191574, 0.8571387, -0.1924570}, - {-0.0003724, 0.0021978, -0.0050914, 0.7235066, -0.8406671}, - {0.0000387, -0.0001905, 0.0002247, 0.0105908, 1.0397185}, - {-0.0000154, 0.0000735, -0.0000905, -0.0024430, - 0.2585087}}, + std::vector{ + 0.1314908, 0.8707000, -0.0027993, 0.0034122, -0.0028187, + 0.0026946, -0.0019406, -0.0008001, 0.0010272, 0.0004334, + -0.0002902, 0.0000596, -0.0000337, 0.0000087, -0.0000045, + -0.0051249, -0.7482162, -0.2616987, -0.0334721, 0.0207619, + 0.0084427, -0.0101210, -0.0033276, 0.0007073, -0.0003724, + 0.0000387, -0.0000154, 0.0027152, 0.4452939, 0.5000852, + 0.1598839, -0.0505788, 0.0172429, -0.0040324, 0.0016720, + -0.0005060, 0.0001200, -0.0000336, 0.0173262, 0.2535423, + 0.5411790, -0.2693791, 0.5353342, 0.0007264, 0.0000012, + 0.0000267, 0.0360605, -0.3958082, -0.2543688, 1.1844169, + 0.0972836, -0.0023122, 0.0016114, 0.0007082, -0.0011048, + -0.0002467, 0.0001694, -0.0000351, 0.0000192, -0.0000049, + 0.0000025, -0.0016296, -0.3878068, -0.2507736, 0.6725172, + 0.3640839, -0.1444753, 0.2942467, 0.0315213, -0.0049035, + 0.0021978, -0.0001905, 0.0000735, -0.0010121, -0.2486259, + -0.3169844, 0.0339453, 0.5362811, 0.5327484, 0.0445032, + -0.0073936, 0.0016063, -0.0003694, 0.0000865, -0.0052546, + -0.0902488, -0.1678375, 0.2490057, -0.2087695, 0.5444776, + 0.4097294, 0.1029628, -0.0104367, 0.1817428, 0.1442157, + -0.6366599, -0.5195679, 0.8245638, 0.6819648, -0.0072509, + 0.0174997, 0.0000580, -0.0000975, 0.0000098, 0.0000061, + -0.0000029, 0.0000016, 0.0005308, 0.2019396, 0.1366214, + -0.3976681, -0.3881445, 0.7651783, -0.4382001, 0.7935277, + 0.0191574, -0.0050914, 0.0002247, -0.0000905, 0.0005306, + 0.1096356, 0.1495831, -0.0599203, -0.2012601, -0.5089289, + 0.4056180, 0.7518230, 0.1266983, -0.0005318, 0.0000319, + 0.0054282, -0.0941977, -0.0757363, 0.3337270, 0.3331668, + -0.1999833, -1.3362989, -0.1067436, 1.6897707, 0.0368797, + -0.0137299, 0.0009063, -0.0004794, 0.0000846, -0.0000410, + -0.0001544, -0.0967574, -0.0637979, 0.2011532, 0.2432007, + -0.1247374, 0.3990900, -1.5366656, 0.8571387, 0.7235066, + 0.0105908, -0.0024430, -0.0000765, -0.0328603, -0.0427889, + 0.0076067, 0.0873852, 0.1303788, -0.0935432, -0.3848184, + 0.0913131, 0.6762321, 0.4057067, -0.0042967, 0.0484274, + 0.0353325, -0.1605925, -0.1830407, 0.0905686, 0.7577003, + -0.6211925, -1.0919565, 1.2764231, 0.4240410, 0.0062788, + -0.0008014, 0.0001061, -0.0000447, 0.0001039, 0.0374712, + 0.0257179, -0.0788096, -0.0906799, 0.0696329, -0.1936617, + 0.6684159, -0.1924570, -0.8406671, 1.0397185, 0.2585087, + 0.0014728, -0.0199500, -0.0152640, 0.0683254, 0.0761320, + -0.0284888, -0.3396144, 0.3534489, 0.4974137, -0.4438245, + -0.8753248, 1.1316892, 0.2752913, -0.0028955, 0.0013112, + -0.0005596, 0.0057314, 0.0040598, -0.0186350, -0.0220267, + 0.0104142, 0.0911806, -0.1100545, -0.1348177, 0.1282830, + 0.2754573, -0.3579043, -0.2339463, 0.6309013, 0.5074851}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( @@ -3579,32 +6407,104 @@ static const std::map k00heavy{ 14.814453, 11.425834, 7.475720, 5.271222, 3.534011, 2.016503, 1.175780}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {0.0027152, -0.0010121, 0.0005306, -0.0000765}, - {0.4452939, -0.2486259, 0.1096356, -0.0328603}, - {0.5000852, -0.3169844, 0.1495831, -0.0427889}, - {0.1598839, 0.0339453, -0.0599203, 0.0076067}, - {-0.0505788, 0.5362811, -0.2012601, 0.0873852}, - {0.0172429, 0.5327484, -0.5089289, 0.1303788}, - {-0.0040324, 0.0445032, 0.4056180, -0.0935432}, - {0.0016720, -0.0073936, 0.7518230, -0.3848184}, - {-0.0005060, 0.0016063, 0.1266983, 0.0913131}, - {0.0001200, -0.0003694, -0.0005318, 0.6762321}, - {-0.0000336, 0.0000865, 0.0000319, 0.4057067}}, + std::vector{ + 0.1314908, 0.8707000, -0.0027993, 0.0034122, -0.0028187, + 0.0026946, -0.0019406, -0.0008001, 0.0010272, 0.0004334, + -0.0002902, 0.0000596, -0.0000337, 0.0000087, -0.0000045, + -0.0051249, -0.7482162, -0.2616987, -0.0334721, 0.0207619, + 0.0084427, -0.0101210, -0.0033276, 0.0007073, -0.0003724, + 0.0000387, -0.0000154, 0.0027152, 0.4452939, 0.5000852, + 0.1598839, -0.0505788, 0.0172429, -0.0040324, 0.0016720, + -0.0005060, 0.0001200, -0.0000336, 0.0173262, 0.2535423, + 0.5411790, -0.2693791, 0.5353342, 0.0007264, 0.0000012, + 0.0000267, 0.0360605, -0.3958082, -0.2543688, 1.1844169, + 0.0972836, -0.0023122, 0.0016114, 0.0007082, -0.0011048, + -0.0002467, 0.0001694, -0.0000351, 0.0000192, -0.0000049, + 0.0000025, -0.0016296, -0.3878068, -0.2507736, 0.6725172, + 0.3640839, -0.1444753, 0.2942467, 0.0315213, -0.0049035, + 0.0021978, -0.0001905, 0.0000735, -0.0010121, -0.2486259, + -0.3169844, 0.0339453, 0.5362811, 0.5327484, 0.0445032, + -0.0073936, 0.0016063, -0.0003694, 0.0000865, -0.0052546, + -0.0902488, -0.1678375, 0.2490057, -0.2087695, 0.5444776, + 0.4097294, 0.1029628, -0.0104367, 0.1817428, 0.1442157, + -0.6366599, -0.5195679, 0.8245638, 0.6819648, -0.0072509, + 0.0174997, 0.0000580, -0.0000975, 0.0000098, 0.0000061, + -0.0000029, 0.0000016, 0.0005308, 0.2019396, 0.1366214, + -0.3976681, -0.3881445, 0.7651783, -0.4382001, 0.7935277, + 0.0191574, -0.0050914, 0.0002247, -0.0000905, 0.0005306, + 0.1096356, 0.1495831, -0.0599203, -0.2012601, -0.5089289, + 0.4056180, 0.7518230, 0.1266983, -0.0005318, 0.0000319, + 0.0054282, -0.0941977, -0.0757363, 0.3337270, 0.3331668, + -0.1999833, -1.3362989, -0.1067436, 1.6897707, 0.0368797, + -0.0137299, 0.0009063, -0.0004794, 0.0000846, -0.0000410, + -0.0001544, -0.0967574, -0.0637979, 0.2011532, 0.2432007, + -0.1247374, 0.3990900, -1.5366656, 0.8571387, 0.7235066, + 0.0105908, -0.0024430, -0.0000765, -0.0328603, -0.0427889, + 0.0076067, 0.0873852, 0.1303788, -0.0935432, -0.3848184, + 0.0913131, 0.6762321, 0.4057067, -0.0042967, 0.0484274, + 0.0353325, -0.1605925, -0.1830407, 0.0905686, 0.7577003, + -0.6211925, -1.0919565, 1.2764231, 0.4240410, 0.0062788, + -0.0008014, 0.0001061, -0.0000447, 0.0001039, 0.0374712, + 0.0257179, -0.0788096, -0.0906799, 0.0696329, -0.1936617, + 0.6684159, -0.1924570, -0.8406671, 1.0397185, 0.2585087, + 0.0014728, -0.0199500, -0.0152640, 0.0683254, 0.0761320, + -0.0284888, -0.3396144, 0.3534489, 0.4974137, -0.4438245, + -0.8753248, 1.1316892, 0.2752913, -0.0028955, 0.0013112, + -0.0005596, 0.0057314, 0.0040598, -0.0186350, -0.0220267, + 0.0104142, 0.0911806, -0.1100545, -0.1348177, 0.1282830, + 0.2754573, -0.3579043, -0.2339463, 0.6309013, 0.5074851}, std::vector{5, 5, 5, 1}, std::vector{5, 5, 5, 0}), SlaterTypeAtomicShell( 3, std::vector{32.058387, 19.789922, 12.960840, 8.199212, 7.637119, 4.494502, 2.762193, 1.697246}, std::vector{4, 4, 4, 5, 4, 4, 4, 4}, - std::vector>{{0.0173262, -0.0052546}, - {0.2535423, -0.0902488}, - {0.5411790, -0.1678375}, - {-0.2693791, 0.2490057}, - {0.5353342, -0.2087695}, - {0.0007264, 0.5444776}, - {0.0000012, 0.4097294}, - {0.0000267, 0.1029628}}, + std::vector{ + 0.1314908, 0.8707000, -0.0027993, 0.0034122, -0.0028187, + 0.0026946, -0.0019406, -0.0008001, 0.0010272, 0.0004334, + -0.0002902, 0.0000596, -0.0000337, 0.0000087, -0.0000045, + -0.0051249, -0.7482162, -0.2616987, -0.0334721, 0.0207619, + 0.0084427, -0.0101210, -0.0033276, 0.0007073, -0.0003724, + 0.0000387, -0.0000154, 0.0027152, 0.4452939, 0.5000852, + 0.1598839, -0.0505788, 0.0172429, -0.0040324, 0.0016720, + -0.0005060, 0.0001200, -0.0000336, 0.0173262, 0.2535423, + 0.5411790, -0.2693791, 0.5353342, 0.0007264, 0.0000012, + 0.0000267, 0.0360605, -0.3958082, -0.2543688, 1.1844169, + 0.0972836, -0.0023122, 0.0016114, 0.0007082, -0.0011048, + -0.0002467, 0.0001694, -0.0000351, 0.0000192, -0.0000049, + 0.0000025, -0.0016296, -0.3878068, -0.2507736, 0.6725172, + 0.3640839, -0.1444753, 0.2942467, 0.0315213, -0.0049035, + 0.0021978, -0.0001905, 0.0000735, -0.0010121, -0.2486259, + -0.3169844, 0.0339453, 0.5362811, 0.5327484, 0.0445032, + -0.0073936, 0.0016063, -0.0003694, 0.0000865, -0.0052546, + -0.0902488, -0.1678375, 0.2490057, -0.2087695, 0.5444776, + 0.4097294, 0.1029628, -0.0104367, 0.1817428, 0.1442157, + -0.6366599, -0.5195679, 0.8245638, 0.6819648, -0.0072509, + 0.0174997, 0.0000580, -0.0000975, 0.0000098, 0.0000061, + -0.0000029, 0.0000016, 0.0005308, 0.2019396, 0.1366214, + -0.3976681, -0.3881445, 0.7651783, -0.4382001, 0.7935277, + 0.0191574, -0.0050914, 0.0002247, -0.0000905, 0.0005306, + 0.1096356, 0.1495831, -0.0599203, -0.2012601, -0.5089289, + 0.4056180, 0.7518230, 0.1266983, -0.0005318, 0.0000319, + 0.0054282, -0.0941977, -0.0757363, 0.3337270, 0.3331668, + -0.1999833, -1.3362989, -0.1067436, 1.6897707, 0.0368797, + -0.0137299, 0.0009063, -0.0004794, 0.0000846, -0.0000410, + -0.0001544, -0.0967574, -0.0637979, 0.2011532, 0.2432007, + -0.1247374, 0.3990900, -1.5366656, 0.8571387, 0.7235066, + 0.0105908, -0.0024430, -0.0000765, -0.0328603, -0.0427889, + 0.0076067, 0.0873852, 0.1303788, -0.0935432, -0.3848184, + 0.0913131, 0.6762321, 0.4057067, -0.0042967, 0.0484274, + 0.0353325, -0.1605925, -0.1830407, 0.0905686, 0.7577003, + -0.6211925, -1.0919565, 1.2764231, 0.4240410, 0.0062788, + -0.0008014, 0.0001061, -0.0000447, 0.0001039, 0.0374712, + 0.0257179, -0.0788096, -0.0906799, 0.0696329, -0.1936617, + 0.6684159, -0.1924570, -0.8406671, 1.0397185, 0.2585087, + 0.0014728, -0.0199500, -0.0152640, 0.0683254, 0.0761320, + -0.0284888, -0.3396144, 0.3534489, 0.4974137, -0.4438245, + -0.8753248, 1.1316892, 0.2752913, -0.0028955, 0.0013112, + -0.0005596, 0.0057314, 0.0040598, -0.0186350, -0.0220267, + 0.0104142, 0.0911806, -0.1100545, -0.1348177, 0.1282830, + 0.2754573, -0.3579043, -0.2339463, 0.6309013, 0.5074851}, std::vector{7, 3}, std::vector{7, 0})})}, {93, SlaterTypeAtom( @@ -3626,60 +6526,106 @@ static const std::map k00heavy{ 0.878188, 0.631665}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.1343917, 0.0368104, -0.0105433, 0.0056178, -0.0045077, - 0.0015484, -0.0005747}, - {0.8678982, -0.3970082, 0.1821941, -0.0948431, 0.0491461, - -0.0201991, 0.0057232}, - {-0.0029337, -0.2546249, 0.1447526, -0.0760545, 0.0356050, - -0.0153526, 0.0040282}, - {0.0034179, 1.1868140, -0.6390351, 0.3355096, -0.1622336, - 0.0688821, -0.0185318}, - {-0.0028359, 0.0953727, -0.5239401, 0.3390005, -0.1880471, - 0.0781109, -0.0222755}, - {0.0027276, -0.0024525, 0.8498045, -0.2242182, 0.1070633, - -0.0354662, 0.0122246}, - {-0.0019933, 0.0016558, 0.6643896, -1.3368266, 0.7571182, - -0.3386774, 0.0895205}, - {-0.0008405, 0.0007142, -0.0048067, -0.0823746, -0.6676425, - 0.3774725, -0.1154583}, - {0.0010931, -0.0011328, 0.0134876, 1.6835920, -1.0760378, - 0.4880384, -0.1300636}, - {0.0004426, -0.0002366, -0.0007013, 0.0359330, 1.2369751, - -0.4223888, 0.1204914}, - {-0.0002907, 0.0001595, 0.0003561, -0.0125797, 0.4790863, - -0.8931137, 0.2757327}, - {0.0000555, -0.0000307, -0.0000635, 0.0006273, 0.0066803, - 1.1379661, -0.3556423}, - {-0.0000317, 0.0000168, 0.0000461, -0.0003354, -0.0010071, - 0.2577664, -0.2247304}, - {0.0000086, -0.0000045, -0.0000133, 0.0000551, 0.0001516, - -0.0033857, 0.6115717}, - {-0.0000044, 0.0000023, 0.0000069, -0.0000255, -0.0000661, - 0.0014761, 0.5262049}}, + std::vector{ + 0.1343917, 0.8678982, -0.0029337, 0.0034179, -0.0028359, + 0.0027276, -0.0019933, -0.0008405, 0.0010931, 0.0004426, + -0.0002907, 0.0000555, -0.0000317, 0.0000086, -0.0000044, + -0.0048270, -0.7422903, -0.2670696, -0.0356388, 0.0218842, + 0.0108430, -0.0126169, -0.0033194, 0.0007071, -0.0003571, + 0.0000371, -0.0000149, 0.0025074, 0.4434644, 0.4999990, + 0.1592036, -0.0479455, 0.0173030, -0.0040757, 0.0016040, + -0.0004827, 0.0001158, -0.0000325, 0.0173290, 0.2570496, + 0.5549359, -0.2495822, 0.4970536, 0.0010352, -0.0000734, + 0.0000457, 0.0368104, -0.3970082, -0.2546249, 1.1868140, + 0.0953727, -0.0024525, 0.0016558, 0.0007142, -0.0011328, + -0.0002366, 0.0001595, -0.0000307, 0.0000168, -0.0000045, + 0.0000023, -0.0015541, -0.3849882, -0.2512748, 0.6418773, + 0.3810820, -0.2163944, 0.3756981, 0.0286987, -0.0046485, + 0.0019768, -0.0001713, 0.0000666, -0.0009314, -0.2486235, + -0.3190699, 0.0322588, 0.5559391, 0.5151074, 0.0429752, + -0.0065541, 0.0014416, -0.0003336, 0.0000803, -0.0054495, + -0.0942117, -0.1800340, 0.2512498, -0.1889442, 0.5524970, + 0.3919522, 0.0936136, -0.0105433, 0.1821941, 0.1447526, + -0.6390351, -0.5239401, 0.8498045, 0.6643896, -0.0048067, + 0.0134876, -0.0007013, 0.0003561, -0.0000635, 0.0000461, + -0.0000133, 0.0000069, 0.0005013, 0.2010913, 0.1368927, + -0.3751215, -0.3935642, 0.8841048, -0.5804887, 0.8061956, + 0.0192812, -0.0046104, 0.0002056, -0.0000843, 0.0004951, + 0.1107118, 0.1520348, -0.0578188, -0.2141228, -0.5171513, + 0.4253201, 0.7519919, 0.1204323, -0.0005976, 0.0001207, + 0.0056178, -0.0948431, -0.0760545, 0.3355096, 0.3390005, + -0.2242182, -1.3368266, -0.0823746, 1.6835920, 0.0359330, + -0.0125797, 0.0006273, -0.0003354, 0.0000551, -0.0000255, + -0.0001454, -0.0969912, -0.0643617, 0.1901189, 0.2457944, + -0.2175893, 0.5330546, -1.5975648, 0.8424604, 0.7591643, + 0.0104748, -0.0024021, -0.0000702, -0.0331798, -0.0435882, + 0.0076451, 0.0909319, 0.1329712, -0.1006215, -0.3868394, + 0.1015471, 0.6756351, 0.4010019, -0.0045077, 0.0491461, + 0.0356050, -0.1622336, -0.1880471, 0.1070633, 0.7571182, + -0.6676425, -1.0760378, 1.2369751, 0.4790863, 0.0066803, + -0.0010071, 0.0001516, -0.0000661, 0.0001005, 0.0374270, + 0.0258674, -0.0742010, -0.0912397, 0.1119455, -0.2553151, + 0.6970016, -0.2006762, -0.8345362, 1.0321561, 0.2596025, + 0.0015484, -0.0201991, -0.0153526, 0.0688821, 0.0781109, + -0.0354662, -0.3386774, 0.3774725, 0.4880384, -0.4223888, + -0.8931137, 1.1379661, 0.2577664, -0.0033857, 0.0014761, + -0.0005747, 0.0057232, 0.0040282, -0.0185318, -0.0222755, + 0.0122246, 0.0895205, -0.1154583, -0.1300636, 0.1204914, + 0.2757327, -0.3556423, -0.2247304, 0.6115717, 0.5262049}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{88.714203, 49.950385, 44.755714, 27.391391, - 27.389735, 15.204118, - 14.501265, 10.837432, + 27.389735, 15.204118, 14.501265, 10.837432, 6.297562, 5.026719, 2.313627, 1.567881}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-0.0048270, -0.0015541, 0.0005013, -0.0001454, 0.0001005}, - {-0.7422903, -0.3849882, 0.2010913, -0.0969912, 0.0374270}, - {-0.2670696, -0.2512748, 0.1368927, -0.0643617, 0.0258674}, - {-0.0356388, 0.6418773, -0.3751215, 0.1901189, -0.0742010}, - {0.0218842, 0.3810820, -0.3935642, 0.2457944, -0.0912397}, - {0.0108430, -0.2163944, 0.8841048, -0.2175893, 0.1119455}, - {-0.0126169, 0.3756981, -0.5804887, 0.5330546, -0.2553151}, - {-0.0033194, 0.0286987, 0.8061956, -1.5975648, 0.6970016}, - {0.0007071, -0.0046485, 0.0192812, 0.8424604, -0.2006762}, - {-0.0003571, 0.0019768, -0.0046104, 0.7591643, -0.8345362}, - {0.0000371, -0.0001713, 0.0002056, 0.0104748, 1.0321561}, - {-0.0000149, 0.0000666, -0.0000843, -0.0024021, - 0.2596025}}, + std::vector{ + 0.1343917, 0.8678982, -0.0029337, 0.0034179, -0.0028359, + 0.0027276, -0.0019933, -0.0008405, 0.0010931, 0.0004426, + -0.0002907, 0.0000555, -0.0000317, 0.0000086, -0.0000044, + -0.0048270, -0.7422903, -0.2670696, -0.0356388, 0.0218842, + 0.0108430, -0.0126169, -0.0033194, 0.0007071, -0.0003571, + 0.0000371, -0.0000149, 0.0025074, 0.4434644, 0.4999990, + 0.1592036, -0.0479455, 0.0173030, -0.0040757, 0.0016040, + -0.0004827, 0.0001158, -0.0000325, 0.0173290, 0.2570496, + 0.5549359, -0.2495822, 0.4970536, 0.0010352, -0.0000734, + 0.0000457, 0.0368104, -0.3970082, -0.2546249, 1.1868140, + 0.0953727, -0.0024525, 0.0016558, 0.0007142, -0.0011328, + -0.0002366, 0.0001595, -0.0000307, 0.0000168, -0.0000045, + 0.0000023, -0.0015541, -0.3849882, -0.2512748, 0.6418773, + 0.3810820, -0.2163944, 0.3756981, 0.0286987, -0.0046485, + 0.0019768, -0.0001713, 0.0000666, -0.0009314, -0.2486235, + -0.3190699, 0.0322588, 0.5559391, 0.5151074, 0.0429752, + -0.0065541, 0.0014416, -0.0003336, 0.0000803, -0.0054495, + -0.0942117, -0.1800340, 0.2512498, -0.1889442, 0.5524970, + 0.3919522, 0.0936136, -0.0105433, 0.1821941, 0.1447526, + -0.6390351, -0.5239401, 0.8498045, 0.6643896, -0.0048067, + 0.0134876, -0.0007013, 0.0003561, -0.0000635, 0.0000461, + -0.0000133, 0.0000069, 0.0005013, 0.2010913, 0.1368927, + -0.3751215, -0.3935642, 0.8841048, -0.5804887, 0.8061956, + 0.0192812, -0.0046104, 0.0002056, -0.0000843, 0.0004951, + 0.1107118, 0.1520348, -0.0578188, -0.2141228, -0.5171513, + 0.4253201, 0.7519919, 0.1204323, -0.0005976, 0.0001207, + 0.0056178, -0.0948431, -0.0760545, 0.3355096, 0.3390005, + -0.2242182, -1.3368266, -0.0823746, 1.6835920, 0.0359330, + -0.0125797, 0.0006273, -0.0003354, 0.0000551, -0.0000255, + -0.0001454, -0.0969912, -0.0643617, 0.1901189, 0.2457944, + -0.2175893, 0.5330546, -1.5975648, 0.8424604, 0.7591643, + 0.0104748, -0.0024021, -0.0000702, -0.0331798, -0.0435882, + 0.0076451, 0.0909319, 0.1329712, -0.1006215, -0.3868394, + 0.1015471, 0.6756351, 0.4010019, -0.0045077, 0.0491461, + 0.0356050, -0.1622336, -0.1880471, 0.1070633, 0.7571182, + -0.6676425, -1.0760378, 1.2369751, 0.4790863, 0.0066803, + -0.0010071, 0.0001516, -0.0000661, 0.0001005, 0.0374270, + 0.0258674, -0.0742010, -0.0912397, 0.1119455, -0.2553151, + 0.6970016, -0.2006762, -0.8345362, 1.0321561, 0.2596025, + 0.0015484, -0.0201991, -0.0153526, 0.0688821, 0.0781109, + -0.0354662, -0.3386774, 0.3774725, 0.4880384, -0.4223888, + -0.8931137, 1.1379661, 0.2577664, -0.0033857, 0.0014761, + -0.0005747, 0.0057232, 0.0040282, -0.0185318, -0.0222755, + 0.0122246, 0.0895205, -0.1154583, -0.1300636, 0.1204914, + 0.2757327, -0.3556423, -0.2247304, 0.6115717, 0.5262049}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( @@ -3688,32 +6634,104 @@ static const std::map k00heavy{ 14.954731, 11.585351, 7.657167, 5.376603, 3.587342, 2.054373, 1.197641}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {0.0025074, -0.0009314, 0.0004951, -0.0000702}, - {0.4434644, -0.2486235, 0.1107118, -0.0331798}, - {0.4999990, -0.3190699, 0.1520348, -0.0435882}, - {0.1592036, 0.0322588, -0.0578188, 0.0076451}, - {-0.0479455, 0.5559391, -0.2141228, 0.0909319}, - {0.0173030, 0.5151074, -0.5171513, 0.1329712}, - {-0.0040757, 0.0429752, 0.4253201, -0.1006215}, - {0.0016040, -0.0065541, 0.7519919, -0.3868394}, - {-0.0004827, 0.0014416, 0.1204323, 0.1015471}, - {0.0001158, -0.0003336, -0.0005976, 0.6756351}, - {-0.0000325, 0.0000803, 0.0001207, 0.4010019}}, + std::vector{ + 0.1343917, 0.8678982, -0.0029337, 0.0034179, -0.0028359, + 0.0027276, -0.0019933, -0.0008405, 0.0010931, 0.0004426, + -0.0002907, 0.0000555, -0.0000317, 0.0000086, -0.0000044, + -0.0048270, -0.7422903, -0.2670696, -0.0356388, 0.0218842, + 0.0108430, -0.0126169, -0.0033194, 0.0007071, -0.0003571, + 0.0000371, -0.0000149, 0.0025074, 0.4434644, 0.4999990, + 0.1592036, -0.0479455, 0.0173030, -0.0040757, 0.0016040, + -0.0004827, 0.0001158, -0.0000325, 0.0173290, 0.2570496, + 0.5549359, -0.2495822, 0.4970536, 0.0010352, -0.0000734, + 0.0000457, 0.0368104, -0.3970082, -0.2546249, 1.1868140, + 0.0953727, -0.0024525, 0.0016558, 0.0007142, -0.0011328, + -0.0002366, 0.0001595, -0.0000307, 0.0000168, -0.0000045, + 0.0000023, -0.0015541, -0.3849882, -0.2512748, 0.6418773, + 0.3810820, -0.2163944, 0.3756981, 0.0286987, -0.0046485, + 0.0019768, -0.0001713, 0.0000666, -0.0009314, -0.2486235, + -0.3190699, 0.0322588, 0.5559391, 0.5151074, 0.0429752, + -0.0065541, 0.0014416, -0.0003336, 0.0000803, -0.0054495, + -0.0942117, -0.1800340, 0.2512498, -0.1889442, 0.5524970, + 0.3919522, 0.0936136, -0.0105433, 0.1821941, 0.1447526, + -0.6390351, -0.5239401, 0.8498045, 0.6643896, -0.0048067, + 0.0134876, -0.0007013, 0.0003561, -0.0000635, 0.0000461, + -0.0000133, 0.0000069, 0.0005013, 0.2010913, 0.1368927, + -0.3751215, -0.3935642, 0.8841048, -0.5804887, 0.8061956, + 0.0192812, -0.0046104, 0.0002056, -0.0000843, 0.0004951, + 0.1107118, 0.1520348, -0.0578188, -0.2141228, -0.5171513, + 0.4253201, 0.7519919, 0.1204323, -0.0005976, 0.0001207, + 0.0056178, -0.0948431, -0.0760545, 0.3355096, 0.3390005, + -0.2242182, -1.3368266, -0.0823746, 1.6835920, 0.0359330, + -0.0125797, 0.0006273, -0.0003354, 0.0000551, -0.0000255, + -0.0001454, -0.0969912, -0.0643617, 0.1901189, 0.2457944, + -0.2175893, 0.5330546, -1.5975648, 0.8424604, 0.7591643, + 0.0104748, -0.0024021, -0.0000702, -0.0331798, -0.0435882, + 0.0076451, 0.0909319, 0.1329712, -0.1006215, -0.3868394, + 0.1015471, 0.6756351, 0.4010019, -0.0045077, 0.0491461, + 0.0356050, -0.1622336, -0.1880471, 0.1070633, 0.7571182, + -0.6676425, -1.0760378, 1.2369751, 0.4790863, 0.0066803, + -0.0010071, 0.0001516, -0.0000661, 0.0001005, 0.0374270, + 0.0258674, -0.0742010, -0.0912397, 0.1119455, -0.2553151, + 0.6970016, -0.2006762, -0.8345362, 1.0321561, 0.2596025, + 0.0015484, -0.0201991, -0.0153526, 0.0688821, 0.0781109, + -0.0354662, -0.3386774, 0.3774725, 0.4880384, -0.4223888, + -0.8931137, 1.1379661, 0.2577664, -0.0033857, 0.0014761, + -0.0005747, 0.0057232, 0.0040282, -0.0185318, -0.0222755, + 0.0122246, 0.0895205, -0.1154583, -0.1300636, 0.1204914, + 0.2757327, -0.3556423, -0.2247304, 0.6115717, 0.5262049}, std::vector{5, 5, 5, 1}, std::vector{5, 5, 5, 0}), SlaterTypeAtomicShell( 3, std::vector{32.467146, 20.059113, 13.102908, 8.251545, 7.711586, 4.587557, 2.847582, 1.776473}, std::vector{4, 4, 4, 5, 4, 4, 4, 4}, - std::vector>{{0.0173290, -0.0054495}, - {0.2570496, -0.0942117}, - {0.5549359, -0.1800340}, - {-0.2495822, 0.2512498}, - {0.4970536, -0.1889442}, - {0.0010352, 0.5524970}, - {-0.0000734, 0.3919522}, - {0.0000457, 0.0936136}}, + std::vector{ + 0.1343917, 0.8678982, -0.0029337, 0.0034179, -0.0028359, + 0.0027276, -0.0019933, -0.0008405, 0.0010931, 0.0004426, + -0.0002907, 0.0000555, -0.0000317, 0.0000086, -0.0000044, + -0.0048270, -0.7422903, -0.2670696, -0.0356388, 0.0218842, + 0.0108430, -0.0126169, -0.0033194, 0.0007071, -0.0003571, + 0.0000371, -0.0000149, 0.0025074, 0.4434644, 0.4999990, + 0.1592036, -0.0479455, 0.0173030, -0.0040757, 0.0016040, + -0.0004827, 0.0001158, -0.0000325, 0.0173290, 0.2570496, + 0.5549359, -0.2495822, 0.4970536, 0.0010352, -0.0000734, + 0.0000457, 0.0368104, -0.3970082, -0.2546249, 1.1868140, + 0.0953727, -0.0024525, 0.0016558, 0.0007142, -0.0011328, + -0.0002366, 0.0001595, -0.0000307, 0.0000168, -0.0000045, + 0.0000023, -0.0015541, -0.3849882, -0.2512748, 0.6418773, + 0.3810820, -0.2163944, 0.3756981, 0.0286987, -0.0046485, + 0.0019768, -0.0001713, 0.0000666, -0.0009314, -0.2486235, + -0.3190699, 0.0322588, 0.5559391, 0.5151074, 0.0429752, + -0.0065541, 0.0014416, -0.0003336, 0.0000803, -0.0054495, + -0.0942117, -0.1800340, 0.2512498, -0.1889442, 0.5524970, + 0.3919522, 0.0936136, -0.0105433, 0.1821941, 0.1447526, + -0.6390351, -0.5239401, 0.8498045, 0.6643896, -0.0048067, + 0.0134876, -0.0007013, 0.0003561, -0.0000635, 0.0000461, + -0.0000133, 0.0000069, 0.0005013, 0.2010913, 0.1368927, + -0.3751215, -0.3935642, 0.8841048, -0.5804887, 0.8061956, + 0.0192812, -0.0046104, 0.0002056, -0.0000843, 0.0004951, + 0.1107118, 0.1520348, -0.0578188, -0.2141228, -0.5171513, + 0.4253201, 0.7519919, 0.1204323, -0.0005976, 0.0001207, + 0.0056178, -0.0948431, -0.0760545, 0.3355096, 0.3390005, + -0.2242182, -1.3368266, -0.0823746, 1.6835920, 0.0359330, + -0.0125797, 0.0006273, -0.0003354, 0.0000551, -0.0000255, + -0.0001454, -0.0969912, -0.0643617, 0.1901189, 0.2457944, + -0.2175893, 0.5330546, -1.5975648, 0.8424604, 0.7591643, + 0.0104748, -0.0024021, -0.0000702, -0.0331798, -0.0435882, + 0.0076451, 0.0909319, 0.1329712, -0.1006215, -0.3868394, + 0.1015471, 0.6756351, 0.4010019, -0.0045077, 0.0491461, + 0.0356050, -0.1622336, -0.1880471, 0.1070633, 0.7571182, + -0.6676425, -1.0760378, 1.2369751, 0.4790863, 0.0066803, + -0.0010071, 0.0001516, -0.0000661, 0.0001005, 0.0374270, + 0.0258674, -0.0742010, -0.0912397, 0.1119455, -0.2553151, + 0.6970016, -0.2006762, -0.8345362, 1.0321561, 0.2596025, + 0.0015484, -0.0201991, -0.0153526, 0.0688821, 0.0781109, + -0.0354662, -0.3386774, 0.3774725, 0.4880384, -0.4223888, + -0.8931137, 1.1379661, 0.2577664, -0.0033857, 0.0014761, + -0.0005747, 0.0057232, 0.0040282, -0.0185318, -0.0222755, + 0.0122246, 0.0895205, -0.1154583, -0.1300636, 0.1204914, + 0.2757327, -0.3556423, -0.2247304, 0.6115717, 0.5262049}, std::vector{7, 4}, std::vector{7, 0})})}, {94, SlaterTypeAtom( @@ -3734,91 +6752,200 @@ static const std::map k00heavy{ 1.934627, .814951, .595810}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.1436556, .0384552, -.0108789, .0059652, -.0048504, - .0016712, -.0006464}, - {.8589779, -.3997613, .1831559, -.0957899, .0499698, - -.0200630, .0054881}, - {-.0034071, -.2548158, .1454995, -.0764420, .0357783, - -.0150051, .0036628}, - {.0035098, 1.1893240, -.6418875, .3374439, -.1634792, - .0676024, -.0171369}, - {-.0029156, .0943748, -.5300659, .3462940, -.1936684, - .0787458, -.0216858}, - {.0028110, -.0030589, .8780865, -.2544247, .1280517, - -.0444394, .0151179}, - {-.0020805, .0019434, .6462112, -1.3344042, .7497862, - -.3251499, .0796825}, - {-.0008883, .0007847, -.0016041, -.0464556, -.7227331, - .4000135, -.1185972}, - {.0011832, -.0012633, .0081125, 1.6681655, -1.0435061, - .4580358, -.1133358}, - {.0004202, -.0002363, -.0015257, .0339193, 1.1736051, - -.4401745, .1304115}, - {-.0002610, .0001503, .0007922, -.0102222, .5539151, - -.8160559, .2240666}, - {.0000493, -.0000283, -.0001330, .0004367, .0067195, - 1.0496782, -.2878553}, - {-.0000281, .0000155, .0000835, -.0002406, -.0011027, - .3014185, -.2343831}, - {.0000072, -.0000039, -.0000215, .0000318, .0001579, - -.0032962, .7013616}, - {-.0000040, .0000022, .0000122, -.0000159, -.0000788, - .0016022, .4186423}}, + std::vector{ + .1436556, .8589779, -.0034071, .0035098, -.0029156, + .0028110, -.0020805, -.0008883, .0011832, .0004202, + -.0002610, .0000493, -.0000281, .0000072, -.0000040, + -.0045190, -.7333913, -.2747242, -.0394074, .0240194, + .0129158, -.0152814, -.0031190, .0006333, -.0003160, + .0000366, -.0000152, .0024160, .4446110, .4995353, + .1537642, -.0435339, .0177018, -.0040757, .0010280, + -.0001972, .0174196, .2605935, .5671416, -.2306420, + .4611818, .0013215, -.0001339, .0000602, .0384552, + -.3997613, -.2548158, 1.1893240, .0943748, -.0030589, + .0019434, .0007847, -.0012633, -.0002363, .0001503, + -.0000283, .0000155, -.0000039, .0000022, -.0014786, + -.3805807, -.2513376, .5962364, .4031346, -.2722243, + .4555404, .0199546, -.0034783, .0014264, -.0001393, + .0000561, -.0009037, -.2502599, -.3215019, .0447868, + .6093909, .4518300, .0390323, -.0026048, .0003716, + -.0054853, -.0953211, -.1850768, .2536835, -.1667725, + .5489358, .3806911, .0989754, -.0108789, .1831559, + .1454995, -.6418875, -.5300659, .8780865, .6462112, + -.0016041, .0081125, -.0015257, .0007922, -.0001330, + .0000835, -.0000215, .0000122, .0004775, .1993453, + .1368721, -.3406972, -.3965095, .9610987, -.7647791, + .8869277, .0200532, -.0044921, .0002515, -.0000995, + .0004816, .1118385, .1538140, -.0627262, -.2385776, + -.5273033, .4394790, .7687511, .1277065, .0059652, + -.0957899, -.0764420, .3374439, .3462940, -.2544247, + -1.3344042, -.0464556, 1.6681655, .0339193, -.0102222, + .0004367, -.0002406, .0000318, -.0000159, -.0001273, + -.0965141, -.0643105, .1726608, .2481790, -.2563021, + .6768772, -1.6919159, .9001289, .7029094, .0103642, + -.0024517, -.0048504, .0499698, .0357783, -.1634792, + -.1936684, .1280517, .7497862, -.7227331, -1.0435061, + 1.1736051, .5539151, .0067195, -.0011027, .0001579, + -.0000788, .0000794, .0360158, .0247544, -.0651927, + -.0908506, .1102291, -.3068832, .7386558, -.2889960, + -.6988913, .9491279, .3129415, .0016712, -.0200630, + -.0150051, .0676024, .0787458, -.0444394, -.3251499, + .4000135, .4580358, -.4401745, -.8160559, 1.0496782, + .3014185, -.0032962, .0016022, -.0006464, .0054881, + .0036628, -.0171369, -.0216858, .0151179, .0796825, + -.1185972, -.1133358, .1304115, .2240666, -.2878553, + -.2343831, .7013616, .4186423}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{90.239526, 50.777857, 45.540763, 27.998986, - 27.995154, 15.561206, - 14.518508, 11.137490, + 27.995154, 15.561206, 14.518508, 11.137490, 6.391201, 5.039168, 2.307997, 1.580052}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-.0045190, -.0014786, .0004775, -.0001273, .0000794}, - {-.7333913, -.3805807, .1993453, -.0965141, .0360158}, - {-.2747242, -.2513376, .1368721, -.0643105, .0247544}, - {-.0394074, .5962364, -.3406972, .1726608, -.0651927}, - {.0240194, .4031346, -.3965095, .2481790, -.0908506}, - {.0129158, -.2722243, .9610987, -.2563021, .1102291}, - {-.0152814, .4555404, -.7647791, .6768772, -.3068832}, - {-.0031190, .0199546, .8869277, -1.6919159, .7386558}, - {.0006333, -.0034783, .0200532, .9001289, -.2889960}, - {-.0003160, .0014264, -.0044921, .7029094, -.6988913}, - {.0000366, -.0001393, .0002515, .0103642, .9491279}, - {-.0000152, .0000561, -.0000995, -.0024517, .3129415}}, + std::vector{ + .1436556, .8589779, -.0034071, .0035098, -.0029156, + .0028110, -.0020805, -.0008883, .0011832, .0004202, + -.0002610, .0000493, -.0000281, .0000072, -.0000040, + -.0045190, -.7333913, -.2747242, -.0394074, .0240194, + .0129158, -.0152814, -.0031190, .0006333, -.0003160, + .0000366, -.0000152, .0024160, .4446110, .4995353, + .1537642, -.0435339, .0177018, -.0040757, .0010280, + -.0001972, .0174196, .2605935, .5671416, -.2306420, + .4611818, .0013215, -.0001339, .0000602, .0384552, + -.3997613, -.2548158, 1.1893240, .0943748, -.0030589, + .0019434, .0007847, -.0012633, -.0002363, .0001503, + -.0000283, .0000155, -.0000039, .0000022, -.0014786, + -.3805807, -.2513376, .5962364, .4031346, -.2722243, + .4555404, .0199546, -.0034783, .0014264, -.0001393, + .0000561, -.0009037, -.2502599, -.3215019, .0447868, + .6093909, .4518300, .0390323, -.0026048, .0003716, + -.0054853, -.0953211, -.1850768, .2536835, -.1667725, + .5489358, .3806911, .0989754, -.0108789, .1831559, + .1454995, -.6418875, -.5300659, .8780865, .6462112, + -.0016041, .0081125, -.0015257, .0007922, -.0001330, + .0000835, -.0000215, .0000122, .0004775, .1993453, + .1368721, -.3406972, -.3965095, .9610987, -.7647791, + .8869277, .0200532, -.0044921, .0002515, -.0000995, + .0004816, .1118385, .1538140, -.0627262, -.2385776, + -.5273033, .4394790, .7687511, .1277065, .0059652, + -.0957899, -.0764420, .3374439, .3462940, -.2544247, + -1.3344042, -.0464556, 1.6681655, .0339193, -.0102222, + .0004367, -.0002406, .0000318, -.0000159, -.0001273, + -.0965141, -.0643105, .1726608, .2481790, -.2563021, + .6768772, -1.6919159, .9001289, .7029094, .0103642, + -.0024517, -.0048504, .0499698, .0357783, -.1634792, + -.1936684, .1280517, .7497862, -.7227331, -1.0435061, + 1.1736051, .5539151, .0067195, -.0011027, .0001579, + -.0000788, .0000794, .0360158, .0247544, -.0651927, + -.0908506, .1102291, -.3068832, .7386558, -.2889960, + -.6988913, .9491279, .3129415, .0016712, -.0200630, + -.0150051, .0676024, .0787458, -.0444394, -.3251499, + .4000135, .4580358, -.4401745, -.8160559, 1.0496782, + .3014185, -.0032962, .0016022, -.0006464, .0054881, + .0036628, -.0171369, -.0216858, .0151179, .0796825, + -.1185972, -.1133358, .1304115, .2240666, -.2878553, + -.2343831, .7013616, .4186423}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{61.400727, 34.750009, 28.815000, 19.517891, - 14.876307, 11.601501, - 8.051959, 5.509317, 3.624359}, + 14.876307, 11.601501, 8.051959, 5.509317, + 3.624359}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0024160, -.0009037, .0004816}, - {.4446110, -.2502599, .1118385}, - {.4995353, -.3215019, .1538140}, - {.1537642, .0447868, -.0627262}, - {-.0435339, .6093909, -.2385776}, - {.0177018, .4518300, -.5273033}, - {-.0040757, .0390323, .4394790}, - {.0010280, -.0026048, .7687511}, - {-.0001972, .0003716, .1277065}}, + std::vector{ + .1436556, .8589779, -.0034071, .0035098, -.0029156, + .0028110, -.0020805, -.0008883, .0011832, .0004202, + -.0002610, .0000493, -.0000281, .0000072, -.0000040, + -.0045190, -.7333913, -.2747242, -.0394074, .0240194, + .0129158, -.0152814, -.0031190, .0006333, -.0003160, + .0000366, -.0000152, .0024160, .4446110, .4995353, + .1537642, -.0435339, .0177018, -.0040757, .0010280, + -.0001972, .0174196, .2605935, .5671416, -.2306420, + .4611818, .0013215, -.0001339, .0000602, .0384552, + -.3997613, -.2548158, 1.1893240, .0943748, -.0030589, + .0019434, .0007847, -.0012633, -.0002363, .0001503, + -.0000283, .0000155, -.0000039, .0000022, -.0014786, + -.3805807, -.2513376, .5962364, .4031346, -.2722243, + .4555404, .0199546, -.0034783, .0014264, -.0001393, + .0000561, -.0009037, -.2502599, -.3215019, .0447868, + .6093909, .4518300, .0390323, -.0026048, .0003716, + -.0054853, -.0953211, -.1850768, .2536835, -.1667725, + .5489358, .3806911, .0989754, -.0108789, .1831559, + .1454995, -.6418875, -.5300659, .8780865, .6462112, + -.0016041, .0081125, -.0015257, .0007922, -.0001330, + .0000835, -.0000215, .0000122, .0004775, .1993453, + .1368721, -.3406972, -.3965095, .9610987, -.7647791, + .8869277, .0200532, -.0044921, .0002515, -.0000995, + .0004816, .1118385, .1538140, -.0627262, -.2385776, + -.5273033, .4394790, .7687511, .1277065, .0059652, + -.0957899, -.0764420, .3374439, .3462940, -.2544247, + -1.3344042, -.0464556, 1.6681655, .0339193, -.0102222, + .0004367, -.0002406, .0000318, -.0000159, -.0001273, + -.0965141, -.0643105, .1726608, .2481790, -.2563021, + .6768772, -1.6919159, .9001289, .7029094, .0103642, + -.0024517, -.0048504, .0499698, .0357783, -.1634792, + -.1936684, .1280517, .7497862, -.7227331, -1.0435061, + 1.1736051, .5539151, .0067195, -.0011027, .0001579, + -.0000788, .0000794, .0360158, .0247544, -.0651927, + -.0908506, .1102291, -.3068832, .7386558, -.2889960, + -.6988913, .9491279, .3129415, .0016712, -.0200630, + -.0150051, .0676024, .0787458, -.0444394, -.3251499, + .4000135, .4580358, -.4401745, -.8160559, 1.0496782, + .3014185, -.0032962, .0016022, -.0006464, .0054881, + .0036628, -.0171369, -.0216858, .0151179, .0796825, + -.1185972, -.1133358, .1304115, .2240666, -.2878553, + -.2343831, .7013616, .4186423}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, std::vector{32.847883, 20.322362, 13.247147, 8.319856, 7.796263, 4.624658, 2.844790, 1.765028}, std::vector{4, 4, 4, 5, 4, 4, 4, 4}, - std::vector>{{.0174196, -.0054853}, - {.2605935, -.0953211}, - {.5671416, -.1850768}, - {-.2306420, .2536835}, - {.4611818, -.1667725}, - {.0013215, .5489358}, - {-.0001339, .3806911}, - {.0000602, .0989754}}, + std::vector{ + .1436556, .8589779, -.0034071, .0035098, -.0029156, + .0028110, -.0020805, -.0008883, .0011832, .0004202, + -.0002610, .0000493, -.0000281, .0000072, -.0000040, + -.0045190, -.7333913, -.2747242, -.0394074, .0240194, + .0129158, -.0152814, -.0031190, .0006333, -.0003160, + .0000366, -.0000152, .0024160, .4446110, .4995353, + .1537642, -.0435339, .0177018, -.0040757, .0010280, + -.0001972, .0174196, .2605935, .5671416, -.2306420, + .4611818, .0013215, -.0001339, .0000602, .0384552, + -.3997613, -.2548158, 1.1893240, .0943748, -.0030589, + .0019434, .0007847, -.0012633, -.0002363, .0001503, + -.0000283, .0000155, -.0000039, .0000022, -.0014786, + -.3805807, -.2513376, .5962364, .4031346, -.2722243, + .4555404, .0199546, -.0034783, .0014264, -.0001393, + .0000561, -.0009037, -.2502599, -.3215019, .0447868, + .6093909, .4518300, .0390323, -.0026048, .0003716, + -.0054853, -.0953211, -.1850768, .2536835, -.1667725, + .5489358, .3806911, .0989754, -.0108789, .1831559, + .1454995, -.6418875, -.5300659, .8780865, .6462112, + -.0016041, .0081125, -.0015257, .0007922, -.0001330, + .0000835, -.0000215, .0000122, .0004775, .1993453, + .1368721, -.3406972, -.3965095, .9610987, -.7647791, + .8869277, .0200532, -.0044921, .0002515, -.0000995, + .0004816, .1118385, .1538140, -.0627262, -.2385776, + -.5273033, .4394790, .7687511, .1277065, .0059652, + -.0957899, -.0764420, .3374439, .3462940, -.2544247, + -1.3344042, -.0464556, 1.6681655, .0339193, -.0102222, + .0004367, -.0002406, .0000318, -.0000159, -.0001273, + -.0965141, -.0643105, .1726608, .2481790, -.2563021, + .6768772, -1.6919159, .9001289, .7029094, .0103642, + -.0024517, -.0048504, .0499698, .0357783, -.1634792, + -.1936684, .1280517, .7497862, -.7227331, -1.0435061, + 1.1736051, .5539151, .0067195, -.0011027, .0001579, + -.0000788, .0000794, .0360158, .0247544, -.0651927, + -.0908506, .1102291, -.3068832, .7386558, -.2889960, + -.6988913, .9491279, .3129415, .0016712, -.0200630, + -.0150051, .0676024, .0787458, -.0444394, -.3251499, + .4000135, .4580358, -.4401745, -.8160559, 1.0496782, + .3014185, -.0032962, .0016022, -.0006464, .0054881, + .0036628, -.0171369, -.0216858, .0151179, .0796825, + -.1185972, -.1133358, .1304115, .2240666, -.2878553, + -.2343831, .7013616, .4186423}, std::vector{7, 6}, std::vector{7, 0})})}, {95, SlaterTypeAtom( @@ -3839,91 +6966,200 @@ static const std::map k00heavy{ 1.961718, .825118, .602749}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.1460397, .0389136, -.0109858, .0061325, -.0050704, - .0017815, -.0006775}, - {.8566752, -.4005491, .1835816, -.0963816, .0506518, - -.0203065, .0055068}, - {-.0035220, -.2549536, .1457190, -.0766169, .0359256, - -.0149782, .0036111}, - {.0035220, 1.1910776, -.6433276, .3387576, -.1647040, - .0678004, -.0170005}, - {-.0029320, .0926845, -.5322748, .3502018, -.1976515, - .0803468, -.0219235}, - {.0028444, -.0028822, .8949320, -.2697073, .1406855, - -.0503220, .0166608}, - {-.0021445, .0018647, .6340188, -1.3406216, .7482576, - -.3218277, .0776063}, - {-.0009165, .0007543, .0003242, -.0062252, -.7762846, - .4284102, -.1252341}, - {.0012523, -.0012500, .0046686, 1.6462872, -1.0053026, - .4361602, -.1058402}, - {.0004133, -.0002088, -.0019533, .0336752, 1.1844968, - -.4599069, .1351714}, - {-.0002568, .0001338, .0010268, -.0099841, .5469034, - -.7938077, .2143545}, - {.0000482, -.0000252, -.0001673, .0003999, .0070352, - 1.0383038, -.2797509}, - {-.0000274, .0000137, .0001018, -.0002179, -.0012743, - .3083097, -.2343521}, - {.0000070, -.0000035, -.0000261, .0000266, .0002011, - -.0034847, .6849676}, - {-.0000040, .0000019, .0000147, -.0000130, -.0001031, - .0017022, .4333643}}, + std::vector{ + .1460397, .8566752, -.0035220, .0035220, -.0029320, + .0028444, -.0021445, -.0009165, .0012523, .0004133, + -.0002568, .0000482, -.0000274, .0000070, -.0000040, + -.0045020, -.7326890, -.2746159, -.0406652, .0247692, + .0141849, -.0168016, -.0030283, .0006250, -.0003067, + .0000356, -.0000149, .0023061, .4438410, .4994426, + .1551124, -.0451968, .0190414, -.0043878, .0010181, + -.0001955, .0165266, .2558343, .5650694, -.2009870, + .4385830, .0017356, -.0002246, .0000521, .0389136, + -.4005491, -.2549536, 1.1910776, .0926845, -.0028822, + .0018647, .0007543, -.0012500, -.0002088, .0001338, + -.0000252, .0000137, -.0000035, .0000019, -.0014705, + -.3806881, -.2503600, .5757745, .4111776, -.3105350, + .5097992, .0126433, -.0029013, .0011482, -.0001126, + .0000456, -.0008545, -.2508651, -.3231736, .0433156, + .6163186, .4435902, .0414950, -.0023050, .0003646, + -.0052732, -.0962791, -.1867930, .2528636, -.1842378, + .5515984, .3850291, .1022711, -.0109858, .1835816, + .1457190, -.6433276, -.5322748, .8949320, .6340188, + .0003242, .0046686, -.0019533, .0010268, -.0001673, + .0001018, -.0000261, .0000147, .0004760, .1999900, + .1365824, -.3252391, -.3973227, 1.0201164, -.8823064, + .9319989, .0214162, -.0046461, .0002754, -.0001096, + .0004640, .1130190, .1560230, -.0635875, -.2359800, + -.5495609, .4427289, .7787461, .1300230, .0061325, + -.0963816, -.0766169, .3387576, .3502018, -.2697073, + -1.3406216, -.0062252, 1.6462872, .0336752, -.0099841, + .0003999, -.0002179, .0000266, -.0000130, -.0001280, + -.0973701, -.0644983, .1652237, .2491890, -.2906020, + .7910788, -1.7800021, .8914003, .7233854, .0103265, + -.0024473, -.0050704, .0506518, .0359256, -.1647040, + -.1976515, .1406855, .7482576, -.7762846, -1.0053026, + 1.1844968, .5469034, .0070352, -.0012743, .0002011, + -.0001031, .0000820, .0361360, .0247506, -.0620665, + -.0904064, .1244550, -.3558312, .7758419, -.2924829, + -.6929968, .9387166, .3181897, .0017815, -.0203065, + -.0149782, .0678004, .0803468, -.0503220, -.3218277, + .4284102, .4361602, -.4599069, -.7938077, 1.0383038, + .3083097, -.0034847, .0017022, -.0006775, .0055068, + .0036111, -.0170005, -.0219235, .0166608, .0776063, + -.1252341, -.1058402, .1351714, .2143545, -.2797509, + -.2343521, .6849676, .4333643}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{91.104106, 51.359787, 46.111052, 28.473803, - 28.476350, 15.819973, - 14.584813, 11.386274, + 28.476350, 15.819973, 14.584813, 11.386274, 6.553568, 5.147036, 2.343903, 1.602802}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-.0045020, -.0014705, .0004760, -.0001280, .0000820}, - {-.7326890, -.3806881, .1999900, -.0973701, .0361360}, - {-.2746159, -.2503600, .1365824, -.0644983, .0247506}, - {-.0406652, .5757745, -.3252391, .1652237, -.0620665}, - {.0247692, .4111776, -.3973227, .2491890, -.0904064}, - {.0141849, -.3105350, 1.0201164, -.2906020, .1244550}, - {-.0168016, .5097992, -.8823064, .7910788, -.3558312}, - {-.0030283, .0126433, .9319989, -1.7800021, .7758419}, - {.0006250, -.0029013, .0214162, .8914003, -.2924829}, - {-.0003067, .0011482, -.0046461, .7233854, -.6929968}, - {.0000356, -.0001126, .0002754, .0103265, .9387166}, - {-.0000149, .0000456, -.0001096, -.0024473, .3181897}}, + std::vector{ + .1460397, .8566752, -.0035220, .0035220, -.0029320, + .0028444, -.0021445, -.0009165, .0012523, .0004133, + -.0002568, .0000482, -.0000274, .0000070, -.0000040, + -.0045020, -.7326890, -.2746159, -.0406652, .0247692, + .0141849, -.0168016, -.0030283, .0006250, -.0003067, + .0000356, -.0000149, .0023061, .4438410, .4994426, + .1551124, -.0451968, .0190414, -.0043878, .0010181, + -.0001955, .0165266, .2558343, .5650694, -.2009870, + .4385830, .0017356, -.0002246, .0000521, .0389136, + -.4005491, -.2549536, 1.1910776, .0926845, -.0028822, + .0018647, .0007543, -.0012500, -.0002088, .0001338, + -.0000252, .0000137, -.0000035, .0000019, -.0014705, + -.3806881, -.2503600, .5757745, .4111776, -.3105350, + .5097992, .0126433, -.0029013, .0011482, -.0001126, + .0000456, -.0008545, -.2508651, -.3231736, .0433156, + .6163186, .4435902, .0414950, -.0023050, .0003646, + -.0052732, -.0962791, -.1867930, .2528636, -.1842378, + .5515984, .3850291, .1022711, -.0109858, .1835816, + .1457190, -.6433276, -.5322748, .8949320, .6340188, + .0003242, .0046686, -.0019533, .0010268, -.0001673, + .0001018, -.0000261, .0000147, .0004760, .1999900, + .1365824, -.3252391, -.3973227, 1.0201164, -.8823064, + .9319989, .0214162, -.0046461, .0002754, -.0001096, + .0004640, .1130190, .1560230, -.0635875, -.2359800, + -.5495609, .4427289, .7787461, .1300230, .0061325, + -.0963816, -.0766169, .3387576, .3502018, -.2697073, + -1.3406216, -.0062252, 1.6462872, .0336752, -.0099841, + .0003999, -.0002179, .0000266, -.0000130, -.0001280, + -.0973701, -.0644983, .1652237, .2491890, -.2906020, + .7910788, -1.7800021, .8914003, .7233854, .0103265, + -.0024473, -.0050704, .0506518, .0359256, -.1647040, + -.1976515, .1406855, .7482576, -.7762846, -1.0053026, + 1.1844968, .5469034, .0070352, -.0012743, .0002011, + -.0001031, .0000820, .0361360, .0247506, -.0620665, + -.0904064, .1244550, -.3558312, .7758419, -.2924829, + -.6929968, .9387166, .3181897, .0017815, -.0203065, + -.0149782, .0678004, .0803468, -.0503220, -.3218277, + .4284102, .4361602, -.4599069, -.7938077, 1.0383038, + .3083097, -.0034847, .0017022, -.0006775, .0055068, + .0036111, -.0170005, -.0219235, .0166608, .0776063, + -.1252341, -.1058402, .1351714, .2143545, -.2797509, + -.2343521, .6849676, .4333643}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{62.341082, 35.192142, 29.205796, 19.795476, - 15.067734, 11.821831, - 8.312521, 5.652153, 3.713707}, + 15.067734, 11.821831, 8.312521, 5.652153, + 3.713707}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0023061, -.0008545, .0004640}, - {.4438410, -.2508651, .1130190}, - {.4994426, -.3231736, .1560230}, - {.1551124, .0433156, -.0635875}, - {-.0451968, .6163186, -.2359800}, - {.0190414, .4435902, -.5495609}, - {-.0043878, .0414950, .4427289}, - {.0010181, -.0023050, .7787461}, - {-.0001955, .0003646, .1300230}}, + std::vector{ + .1460397, .8566752, -.0035220, .0035220, -.0029320, + .0028444, -.0021445, -.0009165, .0012523, .0004133, + -.0002568, .0000482, -.0000274, .0000070, -.0000040, + -.0045020, -.7326890, -.2746159, -.0406652, .0247692, + .0141849, -.0168016, -.0030283, .0006250, -.0003067, + .0000356, -.0000149, .0023061, .4438410, .4994426, + .1551124, -.0451968, .0190414, -.0043878, .0010181, + -.0001955, .0165266, .2558343, .5650694, -.2009870, + .4385830, .0017356, -.0002246, .0000521, .0389136, + -.4005491, -.2549536, 1.1910776, .0926845, -.0028822, + .0018647, .0007543, -.0012500, -.0002088, .0001338, + -.0000252, .0000137, -.0000035, .0000019, -.0014705, + -.3806881, -.2503600, .5757745, .4111776, -.3105350, + .5097992, .0126433, -.0029013, .0011482, -.0001126, + .0000456, -.0008545, -.2508651, -.3231736, .0433156, + .6163186, .4435902, .0414950, -.0023050, .0003646, + -.0052732, -.0962791, -.1867930, .2528636, -.1842378, + .5515984, .3850291, .1022711, -.0109858, .1835816, + .1457190, -.6433276, -.5322748, .8949320, .6340188, + .0003242, .0046686, -.0019533, .0010268, -.0001673, + .0001018, -.0000261, .0000147, .0004760, .1999900, + .1365824, -.3252391, -.3973227, 1.0201164, -.8823064, + .9319989, .0214162, -.0046461, .0002754, -.0001096, + .0004640, .1130190, .1560230, -.0635875, -.2359800, + -.5495609, .4427289, .7787461, .1300230, .0061325, + -.0963816, -.0766169, .3387576, .3502018, -.2697073, + -1.3406216, -.0062252, 1.6462872, .0336752, -.0099841, + .0003999, -.0002179, .0000266, -.0000130, -.0001280, + -.0973701, -.0644983, .1652237, .2491890, -.2906020, + .7910788, -1.7800021, .8914003, .7233854, .0103265, + -.0024473, -.0050704, .0506518, .0359256, -.1647040, + -.1976515, .1406855, .7482576, -.7762846, -1.0053026, + 1.1844968, .5469034, .0070352, -.0012743, .0002011, + -.0001031, .0000820, .0361360, .0247506, -.0620665, + -.0904064, .1244550, -.3558312, .7758419, -.2924829, + -.6929968, .9387166, .3181897, .0017815, -.0203065, + -.0149782, .0678004, .0803468, -.0503220, -.3218277, + .4284102, .4361602, -.4599069, -.7938077, 1.0383038, + .3083097, -.0034847, .0017022, -.0006775, .0055068, + .0036111, -.0170005, -.0219235, .0166608, .0776063, + -.1252341, -.1058402, .1351714, .2143545, -.2797509, + -.2343521, .6849676, .4333643}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, std::vector{33.485222, 20.732321, 13.553845, 8.696144, 8.184470, 4.844213, 2.996931, 1.866870}, std::vector{4, 4, 4, 5, 4, 4, 4, 4}, - std::vector>{{.0165266, -.0052732}, - {.2558343, -.0962791}, - {.5650694, -.1867930}, - {-.2009870, .2528636}, - {.4385830, -.1842378}, - {.0017356, .5515984}, - {-.0002246, .3850291}, - {.0000521, .1022711}}, + std::vector{ + .1460397, .8566752, -.0035220, .0035220, -.0029320, + .0028444, -.0021445, -.0009165, .0012523, .0004133, + -.0002568, .0000482, -.0000274, .0000070, -.0000040, + -.0045020, -.7326890, -.2746159, -.0406652, .0247692, + .0141849, -.0168016, -.0030283, .0006250, -.0003067, + .0000356, -.0000149, .0023061, .4438410, .4994426, + .1551124, -.0451968, .0190414, -.0043878, .0010181, + -.0001955, .0165266, .2558343, .5650694, -.2009870, + .4385830, .0017356, -.0002246, .0000521, .0389136, + -.4005491, -.2549536, 1.1910776, .0926845, -.0028822, + .0018647, .0007543, -.0012500, -.0002088, .0001338, + -.0000252, .0000137, -.0000035, .0000019, -.0014705, + -.3806881, -.2503600, .5757745, .4111776, -.3105350, + .5097992, .0126433, -.0029013, .0011482, -.0001126, + .0000456, -.0008545, -.2508651, -.3231736, .0433156, + .6163186, .4435902, .0414950, -.0023050, .0003646, + -.0052732, -.0962791, -.1867930, .2528636, -.1842378, + .5515984, .3850291, .1022711, -.0109858, .1835816, + .1457190, -.6433276, -.5322748, .8949320, .6340188, + .0003242, .0046686, -.0019533, .0010268, -.0001673, + .0001018, -.0000261, .0000147, .0004760, .1999900, + .1365824, -.3252391, -.3973227, 1.0201164, -.8823064, + .9319989, .0214162, -.0046461, .0002754, -.0001096, + .0004640, .1130190, .1560230, -.0635875, -.2359800, + -.5495609, .4427289, .7787461, .1300230, .0061325, + -.0963816, -.0766169, .3387576, .3502018, -.2697073, + -1.3406216, -.0062252, 1.6462872, .0336752, -.0099841, + .0003999, -.0002179, .0000266, -.0000130, -.0001280, + -.0973701, -.0644983, .1652237, .2491890, -.2906020, + .7910788, -1.7800021, .8914003, .7233854, .0103265, + -.0024473, -.0050704, .0506518, .0359256, -.1647040, + -.1976515, .1406855, .7482576, -.7762846, -1.0053026, + 1.1844968, .5469034, .0070352, -.0012743, .0002011, + -.0001031, .0000820, .0361360, .0247506, -.0620665, + -.0904064, .1244550, -.3558312, .7758419, -.2924829, + -.6929968, .9387166, .3181897, .0017815, -.0203065, + -.0149782, .0678004, .0803468, -.0503220, -.3218277, + .4284102, .4361602, -.4599069, -.7938077, 1.0383038, + .3083097, -.0034847, .0017022, -.0006775, .0055068, + .0036111, -.0170005, -.0219235, .0166608, .0776063, + -.1252341, -.1058402, .1351714, .2143545, -.2797509, + -.2343521, .6849676, .4333643}, std::vector{7, 7}, std::vector{7, 0})})}, {96, SlaterTypeAtom( @@ -3945,60 +7181,106 @@ static const std::map k00heavy{ 0.896377, 0.641591}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.1457739, 0.0389593, -0.0109770, 0.0061165, -0.0051989, - 0.0018885, -0.0006867}, - {0.8569268, -0.4006377, 0.1837645, -0.0966925, 0.0512726, - -0.0209909, 0.0058217}, - {-0.0035053, -0.2550422, 0.1458250, -0.0768871, 0.0361854, - -0.0153598, 0.0038834}, - {0.0035054, 1.1931275, -0.6448156, 0.3404227, -0.1663909, - 0.0698018, -0.0181982}, - {-0.0029462, 0.0902015, -0.5360095, 0.3538549, -0.2019402, - 0.0839028, -0.0233991}, - {0.0028771, -0.0025719, 0.9037776, -0.2769535, 0.1495896, - -0.0556004, 0.0179369}, - {-0.0021975, 0.0016864, 0.6316244, -1.3521588, 0.7495505, - -0.3275466, 0.0826867}, - {-0.0009325, 0.0006859, 0.0021603, 0.0429812, -0.8321985, - 0.4675772, -0.1384611}, - {0.0013121, -0.0011829, 0.0013414, 1.6133999, -0.9563855, - 0.4193337, -0.1058510}, - {0.0004205, -0.0001750, -0.0024854, 0.0351851, 1.3017975, - -0.5171379, 0.1492857}, - {-0.0002780, 0.0001203, 0.0014269, -0.0119188, 0.4252356, - -0.7981327, 0.2329953}, - {0.0000571, -0.0000250, -0.0002538, 0.0006370, 0.0073113, - 1.0595774, -0.3053938}, - {-0.0000317, 0.0000132, 0.0001472, -0.0003243, -0.0012961, - 0.3270210, -0.2457436}, - {0.0000075, -0.0000031, -0.0000345, 0.0000416, 0.0002062, - -0.0022251, 0.6229734}, - {-0.0000040, 0.0000016, 0.0000182, -0.0000195, -0.0000985, - 0.0010915, 0.5052593}}, + std::vector{ + 0.1457739, 0.8569268, -0.0035053, 0.0035054, -0.0029462, + 0.0028771, -0.0021975, -0.0009325, 0.0013121, 0.0004205, + -0.0002780, 0.0000571, -0.0000317, 0.0000075, -0.0000040, + -0.0043285, -0.7287062, -0.2779879, -0.0422379, 0.0255911, + 0.0141049, -0.0167307, -0.0033257, 0.0006811, -0.0003456, + 0.0000377, -0.0000152, 0.0021388, 0.4379510, 0.4977560, + 0.1624925, -0.0428277, 0.0162799, -0.0037116, 0.0013245, + -0.0003900, 0.0000942, -0.0000268, 0.0167613, 0.2600937, + 0.5789462, -0.1389546, 0.3587465, 0.0028061, -0.0004387, + 0.0000925, 0.0389593, -0.4006377, -0.2550422, 1.1931275, + 0.0902015, -0.0025719, 0.0016864, 0.0006859, -0.0011829, + -0.0001750, 0.0001203, -0.0000250, 0.0000132, -0.0000031, + 0.0000016, -0.0014223, -0.3789511, -0.2505372, 0.5540005, + 0.4242144, -0.2981920, 0.4990899, 0.0193092, -0.0035789, + 0.0015032, -0.0001378, 0.0000543, -0.0007807, -0.2485072, + -0.3228816, 0.0128543, 0.5816735, 0.5063575, 0.0412005, + -0.0056060, 0.0012931, -0.0002952, 0.0000756, -0.0056270, + -0.1024179, -0.2022137, 0.2395839, -0.1557370, 0.5680970, + 0.3696676, 0.0803504, -0.0109770, 0.1837645, 0.1458250, + -0.6448156, -0.5360095, 0.9037776, 0.6316244, 0.0021603, + 0.0013414, -0.0024854, 0.0014269, -0.0002538, 0.0001472, + -0.0000345, 0.0000182, 0.0004718, 0.1996065, 0.1371473, + -0.3090416, -0.3994093, 1.0096628, -0.9117542, 0.9549671, + 0.0234032, -0.0057131, 0.0003092, -0.0001223, 0.0004338, + 0.1133748, 0.1577942, -0.0462592, -0.2330614, -0.5502053, + 0.4864189, 0.7395945, 0.0996661, -0.0009050, 0.0002808, + 0.0061165, -0.0966925, -0.0768871, 0.3404227, 0.3538549, + -0.2769535, -1.3521588, 0.0429812, 1.6133999, 0.0351851, + -0.0119188, 0.0006370, -0.0003243, 0.0000416, -0.0000195, + -0.0001210, -0.0979745, -0.0650980, 0.1583838, 0.2534729, + -0.2676226, 0.8006235, -1.8165633, 0.8898696, 0.7310071, + 0.0100743, -0.0022957, -0.0000442, -0.0322109, -0.0427339, + 0.0037513, 0.0927599, 0.1356400, -0.1185316, -0.3624088, + 0.1315444, 0.6580025, 0.4023585, -0.0051989, 0.0512726, + 0.0361854, -0.1663909, -0.2019402, 0.1495896, 0.7495505, + -0.8321985, -0.9563855, 1.3017975, 0.4252356, 0.0073113, + -0.0012961, 0.0002062, -0.0000985, 0.0000886, 0.0373032, + 0.0257901, -0.0610327, -0.0933263, 0.1231104, -0.3704743, + 0.8059597, -0.2668566, -0.7651239, 0.9962628, 0.2836083, + 0.0018885, -0.0209909, -0.0153598, 0.0698018, 0.0839028, + -0.0556004, -0.3275466, 0.4675772, 0.4193337, -0.5171379, + -0.7981327, 1.0595774, 0.3270210, -0.0022251, 0.0010915, + -0.0006867, 0.0058217, 0.0038834, -0.0181982, -0.0233991, + 0.0179369, 0.0826867, -0.1384611, -0.1058510, 0.1492857, + 0.2329953, -0.3053938, -0.2457436, 0.6229734, 0.5052593}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{92.375643, 52.048311, 46.755479, 28.969843, - 28.937060, 16.155524, - 15.030526, 11.614807, + 28.937060, 16.155524, 15.030526, 11.614807, 6.659121, 5.292248, 2.433730, 1.651093}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-0.0043285, -0.0014223, 0.0004718, -0.0001210, 0.0000886}, - {-0.7287062, -0.3789511, 0.1996065, -0.0979745, 0.0373032}, - {-0.2779879, -0.2505372, 0.1371473, -0.0650980, 0.0257901}, - {-0.0422379, 0.5540005, -0.3090416, 0.1583838, -0.0610327}, - {0.0255911, 0.4242144, -0.3994093, 0.2534729, -0.0933263}, - {0.0141049, -0.2981920, 1.0096628, -0.2676226, 0.1231104}, - {-0.0167307, 0.4990899, -0.9117542, 0.8006235, -0.3704743}, - {-0.0033257, 0.0193092, 0.9549671, -1.8165633, 0.8059597}, - {0.0006811, -0.0035789, 0.0234032, 0.8898696, -0.2668566}, - {-0.0003456, 0.0015032, -0.0057131, 0.7310071, -0.7651239}, - {0.0000377, -0.0001378, 0.0003092, 0.0100743, 0.9962628}, - {-0.0000152, 0.0000543, -0.0001223, -0.0022957, - 0.2836083}}, + std::vector{ + 0.1457739, 0.8569268, -0.0035053, 0.0035054, -0.0029462, + 0.0028771, -0.0021975, -0.0009325, 0.0013121, 0.0004205, + -0.0002780, 0.0000571, -0.0000317, 0.0000075, -0.0000040, + -0.0043285, -0.7287062, -0.2779879, -0.0422379, 0.0255911, + 0.0141049, -0.0167307, -0.0033257, 0.0006811, -0.0003456, + 0.0000377, -0.0000152, 0.0021388, 0.4379510, 0.4977560, + 0.1624925, -0.0428277, 0.0162799, -0.0037116, 0.0013245, + -0.0003900, 0.0000942, -0.0000268, 0.0167613, 0.2600937, + 0.5789462, -0.1389546, 0.3587465, 0.0028061, -0.0004387, + 0.0000925, 0.0389593, -0.4006377, -0.2550422, 1.1931275, + 0.0902015, -0.0025719, 0.0016864, 0.0006859, -0.0011829, + -0.0001750, 0.0001203, -0.0000250, 0.0000132, -0.0000031, + 0.0000016, -0.0014223, -0.3789511, -0.2505372, 0.5540005, + 0.4242144, -0.2981920, 0.4990899, 0.0193092, -0.0035789, + 0.0015032, -0.0001378, 0.0000543, -0.0007807, -0.2485072, + -0.3228816, 0.0128543, 0.5816735, 0.5063575, 0.0412005, + -0.0056060, 0.0012931, -0.0002952, 0.0000756, -0.0056270, + -0.1024179, -0.2022137, 0.2395839, -0.1557370, 0.5680970, + 0.3696676, 0.0803504, -0.0109770, 0.1837645, 0.1458250, + -0.6448156, -0.5360095, 0.9037776, 0.6316244, 0.0021603, + 0.0013414, -0.0024854, 0.0014269, -0.0002538, 0.0001472, + -0.0000345, 0.0000182, 0.0004718, 0.1996065, 0.1371473, + -0.3090416, -0.3994093, 1.0096628, -0.9117542, 0.9549671, + 0.0234032, -0.0057131, 0.0003092, -0.0001223, 0.0004338, + 0.1133748, 0.1577942, -0.0462592, -0.2330614, -0.5502053, + 0.4864189, 0.7395945, 0.0996661, -0.0009050, 0.0002808, + 0.0061165, -0.0966925, -0.0768871, 0.3404227, 0.3538549, + -0.2769535, -1.3521588, 0.0429812, 1.6133999, 0.0351851, + -0.0119188, 0.0006370, -0.0003243, 0.0000416, -0.0000195, + -0.0001210, -0.0979745, -0.0650980, 0.1583838, 0.2534729, + -0.2676226, 0.8006235, -1.8165633, 0.8898696, 0.7310071, + 0.0100743, -0.0022957, -0.0000442, -0.0322109, -0.0427339, + 0.0037513, 0.0927599, 0.1356400, -0.1185316, -0.3624088, + 0.1315444, 0.6580025, 0.4023585, -0.0051989, 0.0512726, + 0.0361854, -0.1663909, -0.2019402, 0.1495896, 0.7495505, + -0.8321985, -0.9563855, 1.3017975, 0.4252356, 0.0073113, + -0.0012961, 0.0002062, -0.0000985, 0.0000886, 0.0373032, + 0.0257901, -0.0610327, -0.0933263, 0.1231104, -0.3704743, + 0.8059597, -0.2668566, -0.7651239, 0.9962628, 0.2836083, + 0.0018885, -0.0209909, -0.0153598, 0.0698018, 0.0839028, + -0.0556004, -0.3275466, 0.4675772, 0.4193337, -0.5171379, + -0.7981327, 1.0595774, 0.3270210, -0.0022251, 0.0010915, + -0.0006867, 0.0058217, 0.0038834, -0.0181982, -0.0233991, + 0.0179369, 0.0826867, -0.1384611, -0.1058510, 0.1492857, + 0.2329953, -0.3053938, -0.2457436, 0.6229734, 0.5052593}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( @@ -4007,32 +7289,104 @@ static const std::map k00heavy{ 15.629075, 12.194421, 8.106496, 5.645416, 3.705816, 2.098537, 1.201851}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {0.0021388, -0.0007807, 0.0004338, -0.0000442}, - {0.4379510, -0.2485072, 0.1133748, -0.0322109}, - {0.4977560, -0.3228816, 0.1577942, -0.0427339}, - {0.1624925, 0.0128543, -0.0462592, 0.0037513}, - {-0.0428277, 0.5816735, -0.2330614, 0.0927599}, - {0.0162799, 0.5063575, -0.5502053, 0.1356400}, - {-0.0037116, 0.0412005, 0.4864189, -0.1185316}, - {0.0013245, -0.0056060, 0.7395945, -0.3624088}, - {-0.0003900, 0.0012931, 0.0996661, 0.1315444}, - {0.0000942, -0.0002952, -0.0009050, 0.6580025}, - {-0.0000268, 0.0000756, 0.0002808, 0.4023585}}, + std::vector{ + 0.1457739, 0.8569268, -0.0035053, 0.0035054, -0.0029462, + 0.0028771, -0.0021975, -0.0009325, 0.0013121, 0.0004205, + -0.0002780, 0.0000571, -0.0000317, 0.0000075, -0.0000040, + -0.0043285, -0.7287062, -0.2779879, -0.0422379, 0.0255911, + 0.0141049, -0.0167307, -0.0033257, 0.0006811, -0.0003456, + 0.0000377, -0.0000152, 0.0021388, 0.4379510, 0.4977560, + 0.1624925, -0.0428277, 0.0162799, -0.0037116, 0.0013245, + -0.0003900, 0.0000942, -0.0000268, 0.0167613, 0.2600937, + 0.5789462, -0.1389546, 0.3587465, 0.0028061, -0.0004387, + 0.0000925, 0.0389593, -0.4006377, -0.2550422, 1.1931275, + 0.0902015, -0.0025719, 0.0016864, 0.0006859, -0.0011829, + -0.0001750, 0.0001203, -0.0000250, 0.0000132, -0.0000031, + 0.0000016, -0.0014223, -0.3789511, -0.2505372, 0.5540005, + 0.4242144, -0.2981920, 0.4990899, 0.0193092, -0.0035789, + 0.0015032, -0.0001378, 0.0000543, -0.0007807, -0.2485072, + -0.3228816, 0.0128543, 0.5816735, 0.5063575, 0.0412005, + -0.0056060, 0.0012931, -0.0002952, 0.0000756, -0.0056270, + -0.1024179, -0.2022137, 0.2395839, -0.1557370, 0.5680970, + 0.3696676, 0.0803504, -0.0109770, 0.1837645, 0.1458250, + -0.6448156, -0.5360095, 0.9037776, 0.6316244, 0.0021603, + 0.0013414, -0.0024854, 0.0014269, -0.0002538, 0.0001472, + -0.0000345, 0.0000182, 0.0004718, 0.1996065, 0.1371473, + -0.3090416, -0.3994093, 1.0096628, -0.9117542, 0.9549671, + 0.0234032, -0.0057131, 0.0003092, -0.0001223, 0.0004338, + 0.1133748, 0.1577942, -0.0462592, -0.2330614, -0.5502053, + 0.4864189, 0.7395945, 0.0996661, -0.0009050, 0.0002808, + 0.0061165, -0.0966925, -0.0768871, 0.3404227, 0.3538549, + -0.2769535, -1.3521588, 0.0429812, 1.6133999, 0.0351851, + -0.0119188, 0.0006370, -0.0003243, 0.0000416, -0.0000195, + -0.0001210, -0.0979745, -0.0650980, 0.1583838, 0.2534729, + -0.2676226, 0.8006235, -1.8165633, 0.8898696, 0.7310071, + 0.0100743, -0.0022957, -0.0000442, -0.0322109, -0.0427339, + 0.0037513, 0.0927599, 0.1356400, -0.1185316, -0.3624088, + 0.1315444, 0.6580025, 0.4023585, -0.0051989, 0.0512726, + 0.0361854, -0.1663909, -0.2019402, 0.1495896, 0.7495505, + -0.8321985, -0.9563855, 1.3017975, 0.4252356, 0.0073113, + -0.0012961, 0.0002062, -0.0000985, 0.0000886, 0.0373032, + 0.0257901, -0.0610327, -0.0933263, 0.1231104, -0.3704743, + 0.8059597, -0.2668566, -0.7651239, 0.9962628, 0.2836083, + 0.0018885, -0.0209909, -0.0153598, 0.0698018, 0.0839028, + -0.0556004, -0.3275466, 0.4675772, 0.4193337, -0.5171379, + -0.7981327, 1.0595774, 0.3270210, -0.0022251, 0.0010915, + -0.0006867, 0.0058217, 0.0038834, -0.0181982, -0.0233991, + 0.0179369, 0.0826867, -0.1384611, -0.1058510, 0.1492857, + 0.2329953, -0.3053938, -0.2457436, 0.6229734, 0.5052593}, std::vector{5, 5, 5, 1}, std::vector{5, 5, 5, 0}), SlaterTypeAtomicShell( 3, std::vector{33.822758, 20.974594, 13.682058, 8.829274, 8.445016, 4.983619, 3.134988, 1.990129}, std::vector{4, 4, 4, 5, 4, 4, 4, 4}, - std::vector>{{0.0167613, -0.0056270}, - {0.2600937, -0.1024179}, - {0.5789462, -0.2022137}, - {-0.1389546, 0.2395839}, - {0.3587465, -0.1557370}, - {0.0028061, 0.5680970}, - {-0.0004387, 0.3696676}, - {0.0000925, 0.0803504}}, + std::vector{ + 0.1457739, 0.8569268, -0.0035053, 0.0035054, -0.0029462, + 0.0028771, -0.0021975, -0.0009325, 0.0013121, 0.0004205, + -0.0002780, 0.0000571, -0.0000317, 0.0000075, -0.0000040, + -0.0043285, -0.7287062, -0.2779879, -0.0422379, 0.0255911, + 0.0141049, -0.0167307, -0.0033257, 0.0006811, -0.0003456, + 0.0000377, -0.0000152, 0.0021388, 0.4379510, 0.4977560, + 0.1624925, -0.0428277, 0.0162799, -0.0037116, 0.0013245, + -0.0003900, 0.0000942, -0.0000268, 0.0167613, 0.2600937, + 0.5789462, -0.1389546, 0.3587465, 0.0028061, -0.0004387, + 0.0000925, 0.0389593, -0.4006377, -0.2550422, 1.1931275, + 0.0902015, -0.0025719, 0.0016864, 0.0006859, -0.0011829, + -0.0001750, 0.0001203, -0.0000250, 0.0000132, -0.0000031, + 0.0000016, -0.0014223, -0.3789511, -0.2505372, 0.5540005, + 0.4242144, -0.2981920, 0.4990899, 0.0193092, -0.0035789, + 0.0015032, -0.0001378, 0.0000543, -0.0007807, -0.2485072, + -0.3228816, 0.0128543, 0.5816735, 0.5063575, 0.0412005, + -0.0056060, 0.0012931, -0.0002952, 0.0000756, -0.0056270, + -0.1024179, -0.2022137, 0.2395839, -0.1557370, 0.5680970, + 0.3696676, 0.0803504, -0.0109770, 0.1837645, 0.1458250, + -0.6448156, -0.5360095, 0.9037776, 0.6316244, 0.0021603, + 0.0013414, -0.0024854, 0.0014269, -0.0002538, 0.0001472, + -0.0000345, 0.0000182, 0.0004718, 0.1996065, 0.1371473, + -0.3090416, -0.3994093, 1.0096628, -0.9117542, 0.9549671, + 0.0234032, -0.0057131, 0.0003092, -0.0001223, 0.0004338, + 0.1133748, 0.1577942, -0.0462592, -0.2330614, -0.5502053, + 0.4864189, 0.7395945, 0.0996661, -0.0009050, 0.0002808, + 0.0061165, -0.0966925, -0.0768871, 0.3404227, 0.3538549, + -0.2769535, -1.3521588, 0.0429812, 1.6133999, 0.0351851, + -0.0119188, 0.0006370, -0.0003243, 0.0000416, -0.0000195, + -0.0001210, -0.0979745, -0.0650980, 0.1583838, 0.2534729, + -0.2676226, 0.8006235, -1.8165633, 0.8898696, 0.7310071, + 0.0100743, -0.0022957, -0.0000442, -0.0322109, -0.0427339, + 0.0037513, 0.0927599, 0.1356400, -0.1185316, -0.3624088, + 0.1315444, 0.6580025, 0.4023585, -0.0051989, 0.0512726, + 0.0361854, -0.1663909, -0.2019402, 0.1495896, 0.7495505, + -0.8321985, -0.9563855, 1.3017975, 0.4252356, 0.0073113, + -0.0012961, 0.0002062, -0.0000985, 0.0000886, 0.0373032, + 0.0257901, -0.0610327, -0.0933263, 0.1231104, -0.3704743, + 0.8059597, -0.2668566, -0.7651239, 0.9962628, 0.2836083, + 0.0018885, -0.0209909, -0.0153598, 0.0698018, 0.0839028, + -0.0556004, -0.3275466, 0.4675772, 0.4193337, -0.5171379, + -0.7981327, 1.0595774, 0.3270210, -0.0022251, 0.0010915, + -0.0006867, 0.0058217, 0.0038834, -0.0181982, -0.0233991, + 0.0179369, 0.0826867, -0.1384611, -0.1058510, 0.1492857, + 0.2329953, -0.3053938, -0.2457436, 0.6229734, 0.5052593}, std::vector{7, 7}, std::vector{7, 0})})}, {97, SlaterTypeAtom( @@ -4053,94 +7407,212 @@ static const std::map k00heavy{ 2.098815, .910937, .649692}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.1457679, .0394389, -.0111785, .0063240, -.0054226, - .0019958, -.0007173}, - {.8569284, -.4013003, .1842221, -.0972803, .0519146, - -.0212320, .0058624}, - {-.0035086, -.2556131, .1462231, -.0771630, .0363682, - -.0153755, .0038612}, - {.0034974, 1.1943747, -.6458938, .3415480, -.1674477, - .0700279, -.0181513}, - {-.0029511, .0895413, -.5385884, .3576288, -.2058191, - .0855049, -.0237393}, - {.0029067, -.0027239, .9161492, -.2881508, .1604951, - -.0607443, .0193666}, - {-.0022621, .0018006, .6236080, -1.3597697, .7460039, - -.3235534, .0808033}, - {-.0009572, .0007151, .0035950, .0873811, -.8886224, - .4972771, -.1460761}, - {.0013806, -.0012552, -.0015996, 1.5847192, -.9085497, - .3929104, -.0976081}, - {.0004128, -.0001742, -.0026680, .0365353, 1.3133997, - -.5347427, .1541836}, - {-.0002742, .0001204, .0015315, -.0126901, .4141148, - -.7777131, .2246120}, - {.0000565, -.0000251, -.0002681, .0007651, .0077828, - 1.0483251, -.2974203}, - {-.0000313, .0000132, .0001542, -.0003906, -.0015242, - .3346769, -.2491092}, - {.0000073, -.0000031, -.0000355, .0000560, .0002501, - -.0020504, .6123837}, - {-.0000039, .0000016, .0000186, -.0000269, -.0001204, - .0010264, .5156076}}, + std::vector{ + .1457679, .8569284, -.0035086, .0034974, -.0029511, + .0029067, -.0022621, -.0009572, .0013806, .0004128, + -.0002742, .0000565, -.0000313, .0000073, -.0000039, + -.0043066, -.7290202, -.2770461, -.0430827, .0260676, + .0152188, -.0181468, -.0030618, .0006412, -.0003229, + .0000355, -.0000144, .0020207, .4361436, .4958913, + .1604699, -.0355344, .0145153, -.0034852, .0011502, + -.0003344, .0000845, -.0000239, .0164484, .2589570, + .5839797, -.1352509, .3500958, .0028374, -.0003389, + .0001078, .0394389, -.4013003, -.2556131, 1.1943747, + .0895413, -.0027239, .0018006, .0007151, -.0012552, + -.0001742, .0001204, -.0000251, .0000132, -.0000031, + .0000016, -.0014050, -.3795963, -.2494507, .5373019, + .4278123, -.3421105, .5623898, .0089462, -.0027647, + .0011281, -.0001046, .0000414, -.0007475, -.2483343, + -.3240069, .0106592, .6308654, .4628888, .0351893, + -.0040579, .0009485, -.0002289, .0000564, -.0056095, + -.1037726, -.2079473, .2528897, -.1545272, .5710814, + .3592487, .0772493, -.0111785, .1842221, .1462231, + -.6458938, -.5385884, .9161492, .6236080, .0035950, + -.0015996, -.0026680, .0015315, -.0002681, .0001542, + -.0000355, .0000186, .0004688, .2004933, .1368775, + -.2959189, -.3974160, 1.0753345, -1.0493721, 1.0134902, + .0247082, -.0059049, .0003336, -.0001312, .0004090, + .1141664, .1591904, -.0397578, -.2756870, -.5355496, + .5357972, .7249167, .0833506, -.0013088, .0003197, + .0063240, -.0972803, -.0771630, .3415480, .3576288, + -.2881508, -1.3597697, .0873811, 1.5847192, .0365353, + -.0126901, .0007651, -.0003906, .0000560, -.0000269, + -.0001218, -.0988946, -.0652655, .1518435, .2528225, + -.3072139, .9351706, -1.9160768, .8914367, .7382556, + .0098753, -.0022330, -.0000349, -.0310459, -.0412544, + .0027386, .0989814, .1275632, -.1340026, -.3339863, + .1442840, .6443847, .4067204, -.0054226, .0519146, + .0363682, -.1674477, -.2058191, .1604951, .7460039, + -.8886224, -.9085497, 1.3133997, .4141148, .0077828, + -.0015242, .0002501, -.0001204, .0000907, .0375163, + .0258156, -.0583176, -.0924686, .1396928, -.4300417, + .8512364, -.2775313, -.7538785, .9925248, .2835106, + .0019958, -.0212320, -.0153755, .0700279, .0855049, + -.0607443, -.3235534, .4972771, .3929104, -.5347427, + -.7777131, 1.0483251, .3346769, -.0020504, .0010264, + -.0007173, .0058624, .0038612, -.0181513, -.0237393, + .0193666, .0808033, -.1460761, -.0976081, .1541836, + .2246120, -.2974203, -.2491092, .6123837, .5156076}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{93.295612, 52.603107, 47.296425, 29.420392, - 29.414711, 16.415002, - 15.073667, 11.874683, + 29.414711, 16.415002, 15.073667, 11.874683, 6.802757, 5.389001, 2.469651, 1.672196}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-.0043066, -.0014050, .0004688, -.0001218, .0000907}, - {-.7290202, -.3795963, .2004933, -.0988946, .0375163}, - {-.2770461, -.2494507, .1368775, -.0652655, .0258156}, - {-.0430827, .5373019, -.2959189, .1518435, -.0583176}, - {.0260676, .4278123, -.3974160, .2528225, -.0924686}, - {.0152188, -.3421105, 1.0753345, -.3072139, .1396928}, - {-.0181468, .5623898, -1.0493721, .9351706, -.4300417}, - {-.0030618, .0089462, 1.0134902, -1.9160768, .8512364}, - {.0006412, -.0027647, .0247082, .8914367, -.2775313}, - {-.0003229, .0011281, -.0059049, .7382556, -.7538785}, - {.0000355, -.0001046, .0003336, .0098753, .9925248}, - {-.0000144, .0000414, -.0001312, -.0022330, .2835106}}, + std::vector{ + .1457679, .8569284, -.0035086, .0034974, -.0029511, + .0029067, -.0022621, -.0009572, .0013806, .0004128, + -.0002742, .0000565, -.0000313, .0000073, -.0000039, + -.0043066, -.7290202, -.2770461, -.0430827, .0260676, + .0152188, -.0181468, -.0030618, .0006412, -.0003229, + .0000355, -.0000144, .0020207, .4361436, .4958913, + .1604699, -.0355344, .0145153, -.0034852, .0011502, + -.0003344, .0000845, -.0000239, .0164484, .2589570, + .5839797, -.1352509, .3500958, .0028374, -.0003389, + .0001078, .0394389, -.4013003, -.2556131, 1.1943747, + .0895413, -.0027239, .0018006, .0007151, -.0012552, + -.0001742, .0001204, -.0000251, .0000132, -.0000031, + .0000016, -.0014050, -.3795963, -.2494507, .5373019, + .4278123, -.3421105, .5623898, .0089462, -.0027647, + .0011281, -.0001046, .0000414, -.0007475, -.2483343, + -.3240069, .0106592, .6308654, .4628888, .0351893, + -.0040579, .0009485, -.0002289, .0000564, -.0056095, + -.1037726, -.2079473, .2528897, -.1545272, .5710814, + .3592487, .0772493, -.0111785, .1842221, .1462231, + -.6458938, -.5385884, .9161492, .6236080, .0035950, + -.0015996, -.0026680, .0015315, -.0002681, .0001542, + -.0000355, .0000186, .0004688, .2004933, .1368775, + -.2959189, -.3974160, 1.0753345, -1.0493721, 1.0134902, + .0247082, -.0059049, .0003336, -.0001312, .0004090, + .1141664, .1591904, -.0397578, -.2756870, -.5355496, + .5357972, .7249167, .0833506, -.0013088, .0003197, + .0063240, -.0972803, -.0771630, .3415480, .3576288, + -.2881508, -1.3597697, .0873811, 1.5847192, .0365353, + -.0126901, .0007651, -.0003906, .0000560, -.0000269, + -.0001218, -.0988946, -.0652655, .1518435, .2528225, + -.3072139, .9351706, -1.9160768, .8914367, .7382556, + .0098753, -.0022330, -.0000349, -.0310459, -.0412544, + .0027386, .0989814, .1275632, -.1340026, -.3339863, + .1442840, .6443847, .4067204, -.0054226, .0519146, + .0363682, -.1674477, -.2058191, .1604951, .7460039, + -.8886224, -.9085497, 1.3133997, .4141148, .0077828, + -.0015242, .0002501, -.0001204, .0000907, .0375163, + .0258156, -.0583176, -.0924686, .1396928, -.4300417, + .8512364, -.2775313, -.7538785, .9925248, .2835106, + .0019958, -.0212320, -.0153755, .0700279, .0855049, + -.0607443, -.3235534, .4972771, .3929104, -.5347427, + -.7777131, 1.0483251, .3346769, -.0020504, .0010264, + -.0007173, .0058624, .0038612, -.0181513, -.0237393, + .0193666, .0808033, -.1460761, -.0976081, .1541836, + .2246120, -.2974203, -.2491092, .6123837, .5156076}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{64.293214, 36.233835, 30.164001, 20.837165, - 15.686011, 12.214648, - 8.219944, 5.676054, 3.664204, 2.075910, - 1.176063}, + 15.686011, 12.214648, 8.219944, 5.676054, + 3.664204, 2.075910, 1.176063}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0020207, -.0007475, .0004090, -.0000349}, - {.4361436, -.2483343, .1141664, -.0310459}, - {.4958913, -.3240069, .1591904, -.0412544}, - {.1604699, .0106592, -.0397578, .0027386}, - {-.0355344, .6308654, -.2756870, .0989814}, - {.0145153, .4628888, -.5355496, .1275632}, - {-.0034852, .0351893, .5357972, -.1340026}, - {.0011502, -.0040579, .7249167, -.3339863}, - {-.0003344, .0009485, .0833506, .1442840}, - {.0000845, -.0002289, -.0013088, .6443847}, - {-.0000239, .0000564, .0003197, .4067204}}, + std::vector{ + .1457679, .8569284, -.0035086, .0034974, -.0029511, + .0029067, -.0022621, -.0009572, .0013806, .0004128, + -.0002742, .0000565, -.0000313, .0000073, -.0000039, + -.0043066, -.7290202, -.2770461, -.0430827, .0260676, + .0152188, -.0181468, -.0030618, .0006412, -.0003229, + .0000355, -.0000144, .0020207, .4361436, .4958913, + .1604699, -.0355344, .0145153, -.0034852, .0011502, + -.0003344, .0000845, -.0000239, .0164484, .2589570, + .5839797, -.1352509, .3500958, .0028374, -.0003389, + .0001078, .0394389, -.4013003, -.2556131, 1.1943747, + .0895413, -.0027239, .0018006, .0007151, -.0012552, + -.0001742, .0001204, -.0000251, .0000132, -.0000031, + .0000016, -.0014050, -.3795963, -.2494507, .5373019, + .4278123, -.3421105, .5623898, .0089462, -.0027647, + .0011281, -.0001046, .0000414, -.0007475, -.2483343, + -.3240069, .0106592, .6308654, .4628888, .0351893, + -.0040579, .0009485, -.0002289, .0000564, -.0056095, + -.1037726, -.2079473, .2528897, -.1545272, .5710814, + .3592487, .0772493, -.0111785, .1842221, .1462231, + -.6458938, -.5385884, .9161492, .6236080, .0035950, + -.0015996, -.0026680, .0015315, -.0002681, .0001542, + -.0000355, .0000186, .0004688, .2004933, .1368775, + -.2959189, -.3974160, 1.0753345, -1.0493721, 1.0134902, + .0247082, -.0059049, .0003336, -.0001312, .0004090, + .1141664, .1591904, -.0397578, -.2756870, -.5355496, + .5357972, .7249167, .0833506, -.0013088, .0003197, + .0063240, -.0972803, -.0771630, .3415480, .3576288, + -.2881508, -1.3597697, .0873811, 1.5847192, .0365353, + -.0126901, .0007651, -.0003906, .0000560, -.0000269, + -.0001218, -.0988946, -.0652655, .1518435, .2528225, + -.3072139, .9351706, -1.9160768, .8914367, .7382556, + .0098753, -.0022330, -.0000349, -.0310459, -.0412544, + .0027386, .0989814, .1275632, -.1340026, -.3339863, + .1442840, .6443847, .4067204, -.0054226, .0519146, + .0363682, -.1674477, -.2058191, .1604951, .7460039, + -.8886224, -.9085497, 1.3133997, .4141148, .0077828, + -.0015242, .0002501, -.0001204, .0000907, .0375163, + .0258156, -.0583176, -.0924686, .1396928, -.4300417, + .8512364, -.2775313, -.7538785, .9925248, .2835106, + .0019958, -.0212320, -.0153755, .0700279, .0855049, + -.0607443, -.3235534, .4972771, .3929104, -.5347427, + -.7777131, 1.0483251, .3346769, -.0020504, .0010264, + -.0007173, .0058624, .0038612, -.0181513, -.0237393, + .0193666, .0808033, -.1460761, -.0976081, .1541836, + .2246120, -.2974203, -.2491092, .6123837, .5156076}, std::vector{5, 5, 5, 1}, std::vector{5, 5, 5, 0}), SlaterTypeAtomicShell( 3, std::vector{34.300865, 21.309989, 13.913638, 8.985940, 8.603271, 5.070205, 3.182839, 2.022226}, std::vector{4, 4, 4, 5, 4, 4, 4, 4}, - std::vector>{{.0164484, -.0056095}, - {.2589570, -.1037726}, - {.5839797, -.2079473}, - {-.1352509, .2528897}, - {.3500958, -.1545272}, - {.0028374, .5710814}, - {-.0003389, .3592487}, - {.0001078, .0772493}}, + std::vector{ + .1457679, .8569284, -.0035086, .0034974, -.0029511, + .0029067, -.0022621, -.0009572, .0013806, .0004128, + -.0002742, .0000565, -.0000313, .0000073, -.0000039, + -.0043066, -.7290202, -.2770461, -.0430827, .0260676, + .0152188, -.0181468, -.0030618, .0006412, -.0003229, + .0000355, -.0000144, .0020207, .4361436, .4958913, + .1604699, -.0355344, .0145153, -.0034852, .0011502, + -.0003344, .0000845, -.0000239, .0164484, .2589570, + .5839797, -.1352509, .3500958, .0028374, -.0003389, + .0001078, .0394389, -.4013003, -.2556131, 1.1943747, + .0895413, -.0027239, .0018006, .0007151, -.0012552, + -.0001742, .0001204, -.0000251, .0000132, -.0000031, + .0000016, -.0014050, -.3795963, -.2494507, .5373019, + .4278123, -.3421105, .5623898, .0089462, -.0027647, + .0011281, -.0001046, .0000414, -.0007475, -.2483343, + -.3240069, .0106592, .6308654, .4628888, .0351893, + -.0040579, .0009485, -.0002289, .0000564, -.0056095, + -.1037726, -.2079473, .2528897, -.1545272, .5710814, + .3592487, .0772493, -.0111785, .1842221, .1462231, + -.6458938, -.5385884, .9161492, .6236080, .0035950, + -.0015996, -.0026680, .0015315, -.0002681, .0001542, + -.0000355, .0000186, .0004688, .2004933, .1368775, + -.2959189, -.3974160, 1.0753345, -1.0493721, 1.0134902, + .0247082, -.0059049, .0003336, -.0001312, .0004090, + .1141664, .1591904, -.0397578, -.2756870, -.5355496, + .5357972, .7249167, .0833506, -.0013088, .0003197, + .0063240, -.0972803, -.0771630, .3415480, .3576288, + -.2881508, -1.3597697, .0873811, 1.5847192, .0365353, + -.0126901, .0007651, -.0003906, .0000560, -.0000269, + -.0001218, -.0988946, -.0652655, .1518435, .2528225, + -.3072139, .9351706, -1.9160768, .8914367, .7382556, + .0098753, -.0022330, -.0000349, -.0310459, -.0412544, + .0027386, .0989814, .1275632, -.1340026, -.3339863, + .1442840, .6443847, .4067204, -.0054226, .0519146, + .0363682, -.1674477, -.2058191, .1604951, .7460039, + -.8886224, -.9085497, 1.3133997, .4141148, .0077828, + -.0015242, .0002501, -.0001204, .0000907, .0375163, + .0258156, -.0583176, -.0924686, .1396928, -.4300417, + .8512364, -.2775313, -.7538785, .9925248, .2835106, + .0019958, -.0212320, -.0153755, .0700279, .0855049, + -.0607443, -.3235534, .4972771, .3929104, -.5347427, + -.7777131, 1.0483251, .3346769, -.0020504, .0010264, + -.0007173, .0058624, .0038612, -.0181513, -.0237393, + .0193666, .0808033, -.1460761, -.0976081, .1541836, + .2246120, -.2974203, -.2491092, .6123837, .5156076}, std::vector{7, 7}, std::vector{7, 1})})}, {98, SlaterTypeAtom( @@ -4162,60 +7634,100 @@ static const std::map k00heavy{ 0.845180, 0.612276}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.1438653, 0.0393326, -0.0111501, 0.0064546, -0.0055045, - 0.0019724, -0.0007332}, - {0.8587662, -0.4011032, 0.1843192, -0.0977235, 0.0522586, - -0.0208203, 0.0055153}, - {-0.0034235, -0.2558131, 0.1463017, -0.0771950, 0.0364529, - -0.0150197, 0.0034926}, - {0.0034641, 1.1961259, -0.6469928, 0.3424971, -0.1682442, - 0.0685613, -0.0166608}, - {-0.0029303, 0.0871355, -0.5390839, 0.3606379, -0.2082502, - 0.0843203, -0.0224730}, - {0.0028988, -0.0020908, 0.9304552, -0.3026099, 0.1705347, - -0.0635043, 0.0201323}, - {-0.0023015, 0.0014621, 0.6127751, -1.3660880, 0.7443860, - -0.3136633, 0.0719339}, - {-0.0009869, 0.0006103, 0.0056422, 0.1076020, -0.9306212, - 0.5065497, -0.1430550}, - {0.0014403, -0.0011101, -0.0056517, 1.5805752, -0.8870488, - 0.3711586, -0.0842184}, - {0.0003938, -0.0001229, -0.0028968, 0.0366072, 1.2037579, - -0.4956960, 0.1431913}, - {-0.0002457, 0.0000820, 0.0015487, -0.0112758, 0.5363006, - -0.7517861, 0.1931930}, - {0.0000456, -0.0000157, -0.0002425, 0.0005881, 0.0077201, - 0.9885804, -0.2510578}, - {-0.0000255, 0.0000081, 0.0001399, -0.0003124, -0.0015564, - 0.3484117, -0.2392202}, - {0.0000062, -0.0000019, -0.0000332, 0.0000466, 0.0002524, - -0.0029144, 0.6842411}, - {-0.0000035, 0.0000011, 0.0000188, -0.0000246, -0.0001332, - 0.0014694, 0.4275269}}, + std::vector{ + 0.1438653, 0.8587662, -0.0034235, 0.0034641, -0.0029303, + 0.0028988, -0.0023015, -0.0009869, 0.0014403, 0.0003938, + -0.0002457, 0.0000456, -0.0000255, 0.0000062, -0.0000035, + -0.0042445, -0.7269172, -0.2783860, -0.0445325, 0.0268499, + 0.0159588, -0.0190442, -0.0030802, 0.0006142, -0.0002911, + 0.0000338, -0.0000143, 0.0019301, 0.4369901, 0.4968820, + 0.1596459, -0.0390571, 0.0177828, -0.0043631, 0.0008966, + -0.0001758, 0.0159877, 0.2584705, 0.5923681, -0.0682969, + 0.2771927, 0.0034340, -0.0002859, 0.0001446, 0.0393326, + -0.4011032, -0.2558131, 1.1961259, 0.0871355, -0.0020908, + 0.0014621, 0.0006103, -0.0011101, -0.0001229, 0.0000820, + -0.0000157, 0.0000081, -0.0000019, 0.0000011, -0.0013877, + -0.3788920, -0.2489153, 0.5186532, 0.4355608, -0.3636972, + 0.5954029, 0.0055279, -0.0025242, 0.0009541, -0.0000972, + 0.0000399, -0.0007068, -0.2497374, -0.3265685, 0.0203560, + 0.6629813, 0.4160922, 0.0401529, -0.0015168, 0.0003440, + -0.0053753, -0.1029228, -0.2066520, 0.2367190, -0.1375522, + 0.5589028, 0.3656115, 0.0954020, -0.0111501, 0.1843192, + 0.1463017, -0.6469928, -0.5390839, 0.9304552, 0.6127751, + 0.0056422, -0.0056517, -0.0028968, 0.0015487, -0.0002425, + 0.0001399, -0.0000332, 0.0000188, 0.0004708, 0.2006187, + 0.1369209, -0.2822518, -0.3979065, 1.1096284, -1.1389670, + 1.0553365, 0.0256213, -0.0053179, 0.0003535, -0.0001403, + 0.0004005, 0.1150118, 0.1612201, -0.0484321, -0.2718837, + -0.5790154, 0.4944454, 0.7769690, 0.1191100, 0.0064546, + -0.0977235, -0.0771950, 0.3424971, 0.3606379, -0.3026099, + -1.3660880, 0.1076020, 1.5805752, 0.0366072, -0.0112758, + 0.0005881, -0.0003124, 0.0000466, -0.0000246, -0.0001242, + -0.0991731, -0.0654102, 0.1448658, 0.2530579, -0.3204079, + 1.0245052, -1.9965948, 0.8855063, 0.7550227, 0.0101604, + -0.0023664, -0.0055045, 0.0522586, 0.0364529, -0.1682442, + -0.2082502, 0.1705347, 0.7443860, -0.9306212, -0.8870488, + 1.2037579, 0.5363006, 0.0077201, -0.0015564, 0.0002524, + -0.0001332, 0.0000845, 0.0363127, 0.0248770, -0.0537443, + -0.0900228, 0.1333142, -0.4521538, 0.8671024, -0.3080866, + -0.6731104, 0.9096380, 0.3369377, 0.0019724, -0.0208203, + -0.0150197, 0.0685613, 0.0843203, -0.0635043, -0.3136633, + 0.5065497, 0.3711586, -0.4956960, -0.7517861, 0.9885804, + 0.3484117, -0.0029144, 0.0014694, -0.0007332, 0.0055153, + 0.0034926, -0.0166608, -0.0224730, 0.0201323, 0.0719339, + -0.1430550, -0.0842184, 0.1431913, 0.1931930, -0.2510578, + -0.2392202, 0.6842411, 0.4275269}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{94.276359, 53.232647, 47.902836, 29.893329, - 29.884412, 16.680927, - 15.262992, 12.121953, + 29.884412, 16.680927, 15.262992, 12.121953, 6.992505, 5.450385, 2.459366, 1.676074}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-0.0042445, -0.0013877, 0.0004708, -0.0001242, 0.0000845}, - {-0.7269172, -0.3788920, 0.2006187, -0.0991731, 0.0363127}, - {-0.2783860, -0.2489153, 0.1369209, -0.0654102, 0.0248770}, - {-0.0445325, 0.5186532, -0.2822518, 0.1448658, -0.0537443}, - {0.0268499, 0.4355608, -0.3979065, 0.2530579, -0.0900228}, - {0.0159588, -0.3636972, 1.1096284, -0.3204079, 0.1333142}, - {-0.0190442, 0.5954029, -1.1389670, 1.0245052, -0.4521538}, - {-0.0030802, 0.0055279, 1.0553365, -1.9965948, 0.8671024}, - {0.0006142, -0.0025242, 0.0256213, 0.8855063, -0.3080866}, - {-0.0002911, 0.0009541, -0.0053179, 0.7550227, -0.6731104}, - {0.0000338, -0.0000972, 0.0003535, 0.0101604, 0.9096380}, - {-0.0000143, 0.0000399, -0.0001403, -0.0023664, - 0.3369377}}, + std::vector{ + 0.1438653, 0.8587662, -0.0034235, 0.0034641, -0.0029303, + 0.0028988, -0.0023015, -0.0009869, 0.0014403, 0.0003938, + -0.0002457, 0.0000456, -0.0000255, 0.0000062, -0.0000035, + -0.0042445, -0.7269172, -0.2783860, -0.0445325, 0.0268499, + 0.0159588, -0.0190442, -0.0030802, 0.0006142, -0.0002911, + 0.0000338, -0.0000143, 0.0019301, 0.4369901, 0.4968820, + 0.1596459, -0.0390571, 0.0177828, -0.0043631, 0.0008966, + -0.0001758, 0.0159877, 0.2584705, 0.5923681, -0.0682969, + 0.2771927, 0.0034340, -0.0002859, 0.0001446, 0.0393326, + -0.4011032, -0.2558131, 1.1961259, 0.0871355, -0.0020908, + 0.0014621, 0.0006103, -0.0011101, -0.0001229, 0.0000820, + -0.0000157, 0.0000081, -0.0000019, 0.0000011, -0.0013877, + -0.3788920, -0.2489153, 0.5186532, 0.4355608, -0.3636972, + 0.5954029, 0.0055279, -0.0025242, 0.0009541, -0.0000972, + 0.0000399, -0.0007068, -0.2497374, -0.3265685, 0.0203560, + 0.6629813, 0.4160922, 0.0401529, -0.0015168, 0.0003440, + -0.0053753, -0.1029228, -0.2066520, 0.2367190, -0.1375522, + 0.5589028, 0.3656115, 0.0954020, -0.0111501, 0.1843192, + 0.1463017, -0.6469928, -0.5390839, 0.9304552, 0.6127751, + 0.0056422, -0.0056517, -0.0028968, 0.0015487, -0.0002425, + 0.0001399, -0.0000332, 0.0000188, 0.0004708, 0.2006187, + 0.1369209, -0.2822518, -0.3979065, 1.1096284, -1.1389670, + 1.0553365, 0.0256213, -0.0053179, 0.0003535, -0.0001403, + 0.0004005, 0.1150118, 0.1612201, -0.0484321, -0.2718837, + -0.5790154, 0.4944454, 0.7769690, 0.1191100, 0.0064546, + -0.0977235, -0.0771950, 0.3424971, 0.3606379, -0.3026099, + -1.3660880, 0.1076020, 1.5805752, 0.0366072, -0.0112758, + 0.0005881, -0.0003124, 0.0000466, -0.0000246, -0.0001242, + -0.0991731, -0.0654102, 0.1448658, 0.2530579, -0.3204079, + 1.0245052, -1.9965948, 0.8855063, 0.7550227, 0.0101604, + -0.0023664, -0.0055045, 0.0522586, 0.0364529, -0.1682442, + -0.2082502, 0.1705347, 0.7443860, -0.9306212, -0.8870488, + 1.2037579, 0.5363006, 0.0077201, -0.0015564, 0.0002524, + -0.0001332, 0.0000845, 0.0363127, 0.0248770, -0.0537443, + -0.0900228, 0.1333142, -0.4521538, 0.8671024, -0.3080866, + -0.6731104, 0.9096380, 0.3369377, 0.0019724, -0.0208203, + -0.0150197, 0.0685613, 0.0843203, -0.0635043, -0.3136633, + 0.5065497, 0.3711586, -0.4956960, -0.7517861, 0.9885804, + 0.3484117, -0.0029144, 0.0014694, -0.0007332, 0.0055153, + 0.0034926, -0.0166608, -0.0224730, 0.0201323, 0.0719339, + -0.1430550, -0.0842184, 0.1431913, 0.1931930, -0.2510578, + -0.2392202, 0.6842411, 0.4275269}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( @@ -4224,30 +7736,98 @@ static const std::map k00heavy{ 15.708765, 12.348554, 8.848061, 5.968833, 3.898454}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {0.0019301, -0.0007068, 0.0004005}, - {0.4369901, -0.2497374, 0.1150118}, - {0.4968820, -0.3265685, 0.1612201}, - {0.1596459, 0.0203560, -0.0484321}, - {-0.0390571, 0.6629813, -0.2718837}, - {0.0177828, 0.4160922, -0.5790154}, - {-0.0043631, 0.0401529, 0.4944454}, - {0.0008966, -0.0015168, 0.7769690}, - {-0.0001758, 0.0003440, 0.1191100}}, + std::vector{ + 0.1438653, 0.8587662, -0.0034235, 0.0034641, -0.0029303, + 0.0028988, -0.0023015, -0.0009869, 0.0014403, 0.0003938, + -0.0002457, 0.0000456, -0.0000255, 0.0000062, -0.0000035, + -0.0042445, -0.7269172, -0.2783860, -0.0445325, 0.0268499, + 0.0159588, -0.0190442, -0.0030802, 0.0006142, -0.0002911, + 0.0000338, -0.0000143, 0.0019301, 0.4369901, 0.4968820, + 0.1596459, -0.0390571, 0.0177828, -0.0043631, 0.0008966, + -0.0001758, 0.0159877, 0.2584705, 0.5923681, -0.0682969, + 0.2771927, 0.0034340, -0.0002859, 0.0001446, 0.0393326, + -0.4011032, -0.2558131, 1.1961259, 0.0871355, -0.0020908, + 0.0014621, 0.0006103, -0.0011101, -0.0001229, 0.0000820, + -0.0000157, 0.0000081, -0.0000019, 0.0000011, -0.0013877, + -0.3788920, -0.2489153, 0.5186532, 0.4355608, -0.3636972, + 0.5954029, 0.0055279, -0.0025242, 0.0009541, -0.0000972, + 0.0000399, -0.0007068, -0.2497374, -0.3265685, 0.0203560, + 0.6629813, 0.4160922, 0.0401529, -0.0015168, 0.0003440, + -0.0053753, -0.1029228, -0.2066520, 0.2367190, -0.1375522, + 0.5589028, 0.3656115, 0.0954020, -0.0111501, 0.1843192, + 0.1463017, -0.6469928, -0.5390839, 0.9304552, 0.6127751, + 0.0056422, -0.0056517, -0.0028968, 0.0015487, -0.0002425, + 0.0001399, -0.0000332, 0.0000188, 0.0004708, 0.2006187, + 0.1369209, -0.2822518, -0.3979065, 1.1096284, -1.1389670, + 1.0553365, 0.0256213, -0.0053179, 0.0003535, -0.0001403, + 0.0004005, 0.1150118, 0.1612201, -0.0484321, -0.2718837, + -0.5790154, 0.4944454, 0.7769690, 0.1191100, 0.0064546, + -0.0977235, -0.0771950, 0.3424971, 0.3606379, -0.3026099, + -1.3660880, 0.1076020, 1.5805752, 0.0366072, -0.0112758, + 0.0005881, -0.0003124, 0.0000466, -0.0000246, -0.0001242, + -0.0991731, -0.0654102, 0.1448658, 0.2530579, -0.3204079, + 1.0245052, -1.9965948, 0.8855063, 0.7550227, 0.0101604, + -0.0023664, -0.0055045, 0.0522586, 0.0364529, -0.1682442, + -0.2082502, 0.1705347, 0.7443860, -0.9306212, -0.8870488, + 1.2037579, 0.5363006, 0.0077201, -0.0015564, 0.0002524, + -0.0001332, 0.0000845, 0.0363127, 0.0248770, -0.0537443, + -0.0900228, 0.1333142, -0.4521538, 0.8671024, -0.3080866, + -0.6731104, 0.9096380, 0.3369377, 0.0019724, -0.0208203, + -0.0150197, 0.0685613, 0.0843203, -0.0635043, -0.3136633, + 0.5065497, 0.3711586, -0.4956960, -0.7517861, 0.9885804, + 0.3484117, -0.0029144, 0.0014694, -0.0007332, 0.0055153, + 0.0034926, -0.0166608, -0.0224730, 0.0201323, 0.0719339, + -0.1430550, -0.0842184, 0.1431913, 0.1931930, -0.2510578, + -0.2392202, 0.6842411, 0.4275269}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, std::vector{34.834611, 21.648291, 14.121613, 9.268811, 9.107124, 5.183159, 3.200821, 1.986833}, std::vector{4, 4, 4, 5, 4, 4, 4, 4}, - std::vector>{{0.0159877, -0.0053753}, - {0.2584705, -0.1029228}, - {0.5923681, -0.2066520}, - {-0.0682969, 0.2367190}, - {0.2771927, -0.1375522}, - {0.0034340, 0.5589028}, - {-0.0002859, 0.3656115}, - {0.0001446, 0.0954020}}, + std::vector{ + 0.1438653, 0.8587662, -0.0034235, 0.0034641, -0.0029303, + 0.0028988, -0.0023015, -0.0009869, 0.0014403, 0.0003938, + -0.0002457, 0.0000456, -0.0000255, 0.0000062, -0.0000035, + -0.0042445, -0.7269172, -0.2783860, -0.0445325, 0.0268499, + 0.0159588, -0.0190442, -0.0030802, 0.0006142, -0.0002911, + 0.0000338, -0.0000143, 0.0019301, 0.4369901, 0.4968820, + 0.1596459, -0.0390571, 0.0177828, -0.0043631, 0.0008966, + -0.0001758, 0.0159877, 0.2584705, 0.5923681, -0.0682969, + 0.2771927, 0.0034340, -0.0002859, 0.0001446, 0.0393326, + -0.4011032, -0.2558131, 1.1961259, 0.0871355, -0.0020908, + 0.0014621, 0.0006103, -0.0011101, -0.0001229, 0.0000820, + -0.0000157, 0.0000081, -0.0000019, 0.0000011, -0.0013877, + -0.3788920, -0.2489153, 0.5186532, 0.4355608, -0.3636972, + 0.5954029, 0.0055279, -0.0025242, 0.0009541, -0.0000972, + 0.0000399, -0.0007068, -0.2497374, -0.3265685, 0.0203560, + 0.6629813, 0.4160922, 0.0401529, -0.0015168, 0.0003440, + -0.0053753, -0.1029228, -0.2066520, 0.2367190, -0.1375522, + 0.5589028, 0.3656115, 0.0954020, -0.0111501, 0.1843192, + 0.1463017, -0.6469928, -0.5390839, 0.9304552, 0.6127751, + 0.0056422, -0.0056517, -0.0028968, 0.0015487, -0.0002425, + 0.0001399, -0.0000332, 0.0000188, 0.0004708, 0.2006187, + 0.1369209, -0.2822518, -0.3979065, 1.1096284, -1.1389670, + 1.0553365, 0.0256213, -0.0053179, 0.0003535, -0.0001403, + 0.0004005, 0.1150118, 0.1612201, -0.0484321, -0.2718837, + -0.5790154, 0.4944454, 0.7769690, 0.1191100, 0.0064546, + -0.0977235, -0.0771950, 0.3424971, 0.3606379, -0.3026099, + -1.3660880, 0.1076020, 1.5805752, 0.0366072, -0.0112758, + 0.0005881, -0.0003124, 0.0000466, -0.0000246, -0.0001242, + -0.0991731, -0.0654102, 0.1448658, 0.2530579, -0.3204079, + 1.0245052, -1.9965948, 0.8855063, 0.7550227, 0.0101604, + -0.0023664, -0.0055045, 0.0522586, 0.0364529, -0.1682442, + -0.2082502, 0.1705347, 0.7443860, -0.9306212, -0.8870488, + 1.2037579, 0.5363006, 0.0077201, -0.0015564, 0.0002524, + -0.0001332, 0.0000845, 0.0363127, 0.0248770, -0.0537443, + -0.0900228, 0.1333142, -0.4521538, 0.8671024, -0.3080866, + -0.6731104, 0.9096380, 0.3369377, 0.0019724, -0.0208203, + -0.0150197, 0.0685613, 0.0843203, -0.0635043, -0.3136633, + 0.5065497, 0.3711586, -0.4956960, -0.7517861, 0.9885804, + 0.3484117, -0.0029144, 0.0014694, -0.0007332, 0.0055153, + 0.0034926, -0.0166608, -0.0224730, 0.0201323, 0.0719339, + -0.1430550, -0.0842184, 0.1431913, 0.1931930, -0.2510578, + -0.2392202, 0.6842411, 0.4275269}, std::vector{7, 7}, std::vector{7, 3})})}, {99, SlaterTypeAtom( @@ -4268,91 +7848,200 @@ static const std::map k00heavy{ 2.094916, .852686, .616339}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.1419005, .0395710, -.0113946, .0066097, -.0056652, - .0020331, -.0007459}, - {.8606608, -.4013389, .1847590, -.0981965, .0527739, - -.0209549, .0055085}, - {-.0033386, -.2565251, .1465841, -.0774860, .0366503, - -.0150389, .0034642}, - {.0034388, 1.1969701, -.6474645, .3434268, -.1691562, - .0686639, -.0165407}, - {-.0029247, .0868766, -.5418164, .3636321, -.2114515, - .0853726, -.0225860}, - {.0029161, -.0023335, .9361168, -.3069887, .1772964, - -.0663777, .0208296}, - {-.0023532, .0016611, .6112334, -1.3770720, .7416387, - -.3099981, .0700393}, - {-.0010049, .0006804, .0070614, .1504028, -.9850523, - .5323505, -.1485996}, - {.0014981, -.0012383, -.0086374, 1.5506589, -.8375474, - .3447785, -.0763100}, - {.0003853, -.0001415, -.0030833, .0383352, 1.2031217, - -.5005692, .1434700}, - {-.0002411, .0000941, .0016558, -.0121244, .5367645, - -.7404148, .1879379}, - {.0000442, -.0000177, -.0002550, .0006924, .0080291, - .9771131, -.2447455}, - {-.0000246, .0000093, .0001462, -.0003664, -.0017032, - .3554018, -.2386982}, - {.0000059, -.0000022, -.0000345, .0000591, .0002810, - -.0028443, .6792990}, - {-.0000034, .0000012, .0000196, -.0000317, -.0001493, - .0014407, .4309606}}, + std::vector{ + .1419005, .8606608, -.0033386, .0034388, -.0029247, + .0029161, -.0023532, -.0010049, .0014981, .0003853, + -.0002411, .0000442, -.0000246, .0000059, -.0000034, + -.0044414, -.7337124, -.2705810, -.0365660, .0168048, + .0086423, -.0107908, -.0030559, .0005189, -.0002523, + .0000293, -.0000122, .0018474, .4349363, .4959896, + .1622752, -.0391932, .0183807, -.0045622, .0008746, + -.0001735, .0154794, .2560824, .5962524, -.0697409, + .2762219, .0033936, -.0002036, .0001508, .0395710, + -.4013389, -.2565251, 1.1969701, .0868766, -.0023335, + .0016611, .0006804, -.0012383, -.0001415, .0000941, + -.0000177, .0000093, -.0000022, .0000012, -.0014721, + -.3829110, -.2480581, .4178846, .5523292, -.1879467, + .3977531, .0344945, -.0044386, .0017874, -.0001801, + .0000732, -.0006711, -.2494555, -.3273611, .0130083, + .6679902, .4138067, .0430046, -.0012679, .0003459, + -.0052708, -.1036081, -.2119565, .2471170, -.1395023, + .5628926, .3587591, .0914460, -.0113946, .1847590, + .1465841, -.6474645, -.5418164, .9361168, .6112334, + .0070614, -.0086374, -.0030833, .0016558, -.0002550, + .0001462, -.0000345, .0000196, .0005254, .2032428, + .1371068, -.2225241, -.4516253, .8087502, -.8503501, + 1.0342001, .0271219, -.0062903, .0004387, -.0001717, + .0003903, .1155788, .1628010, -.0452600, -.2700131, + -.6009865, .4940577, .7867131, .1234768, .0066097, + -.0981965, -.0774860, .3434268, .3636321, -.3069887, + -1.3770720, .1504028, 1.5506589, .0383352, -.0121244, + .0006924, -.0003664, .0000591, -.0000317, -.0001269, + -.1009905, -.0651127, .1160215, .2882260, -.0644447, + .6991868, -1.9074558, .9320064, .7016593, .0099792, + -.0023136, -.0056652, .0527739, .0366503, -.1691562, + -.2114515, .1772964, .7416387, -.9850523, -.8375474, + 1.2031217, .5367645, .0080291, -.0017032, .0002810, + -.0001493, .0000792, .0368073, .0245227, -.0430135, + -.1038199, .0146462, -.3046647, .8314537, -.3420493, + -.6343600, .8955315, .3496188, .0020331, -.0209549, + -.0150389, .0686639, .0853726, -.0663777, -.3099981, + .5323505, .3447785, -.5005692, -.7404148, .9771131, + .3554018, -.0028443, .0014407, -.0007459, .0055085, + .0034642, -.0165407, -.0225860, .0208296, .0700393, + -.1485996, -.0763100, .1434700, .1879379, -.2447455, + -.2386982, .6792990, .4309606}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{94.620539, 53.578603, 48.286953, 32.337911, - 30.388793, 17.224036, - 17.059945, 12.319790, + 30.388793, 17.224036, 17.059945, 12.319790, 7.027037, 5.502393, 2.501660, 1.703475}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-.0044414, -.0014721, .0005254, -.0001269, .0000792}, - {-.7337124, -.3829110, .2032428, -.1009905, .0368073}, - {-.2705810, -.2480581, .1371068, -.0651127, .0245227}, - {-.0365660, .4178846, -.2225241, .1160215, -.0430135}, - {.0168048, .5523292, -.4516253, .2882260, -.1038199}, - {.0086423, -.1879467, .8087502, -.0644447, .0146462}, - {-.0107908, .3977531, -.8503501, .6991868, -.3046647}, - {-.0030559, .0344945, 1.0342001, -1.9074558, .8314537}, - {.0005189, -.0044386, .0271219, .9320064, -.3420493}, - {-.0002523, .0017874, -.0062903, .7016593, -.6343600}, - {.0000293, -.0001801, .0004387, .0099792, .8955315}, - {-.0000122, .0000732, -.0001717, -.0023136, .3496188}}, + std::vector{ + .1419005, .8606608, -.0033386, .0034388, -.0029247, + .0029161, -.0023532, -.0010049, .0014981, .0003853, + -.0002411, .0000442, -.0000246, .0000059, -.0000034, + -.0044414, -.7337124, -.2705810, -.0365660, .0168048, + .0086423, -.0107908, -.0030559, .0005189, -.0002523, + .0000293, -.0000122, .0018474, .4349363, .4959896, + .1622752, -.0391932, .0183807, -.0045622, .0008746, + -.0001735, .0154794, .2560824, .5962524, -.0697409, + .2762219, .0033936, -.0002036, .0001508, .0395710, + -.4013389, -.2565251, 1.1969701, .0868766, -.0023335, + .0016611, .0006804, -.0012383, -.0001415, .0000941, + -.0000177, .0000093, -.0000022, .0000012, -.0014721, + -.3829110, -.2480581, .4178846, .5523292, -.1879467, + .3977531, .0344945, -.0044386, .0017874, -.0001801, + .0000732, -.0006711, -.2494555, -.3273611, .0130083, + .6679902, .4138067, .0430046, -.0012679, .0003459, + -.0052708, -.1036081, -.2119565, .2471170, -.1395023, + .5628926, .3587591, .0914460, -.0113946, .1847590, + .1465841, -.6474645, -.5418164, .9361168, .6112334, + .0070614, -.0086374, -.0030833, .0016558, -.0002550, + .0001462, -.0000345, .0000196, .0005254, .2032428, + .1371068, -.2225241, -.4516253, .8087502, -.8503501, + 1.0342001, .0271219, -.0062903, .0004387, -.0001717, + .0003903, .1155788, .1628010, -.0452600, -.2700131, + -.6009865, .4940577, .7867131, .1234768, .0066097, + -.0981965, -.0774860, .3434268, .3636321, -.3069887, + -1.3770720, .1504028, 1.5506589, .0383352, -.0121244, + .0006924, -.0003664, .0000591, -.0000317, -.0001269, + -.1009905, -.0651127, .1160215, .2882260, -.0644447, + .6991868, -1.9074558, .9320064, .7016593, .0099792, + -.0023136, -.0056652, .0527739, .0366503, -.1691562, + -.2114515, .1772964, .7416387, -.9850523, -.8375474, + 1.2031217, .5367645, .0080291, -.0017032, .0002810, + -.0001493, .0000792, .0368073, .0245227, -.0430135, + -.1038199, .0146462, -.3046647, .8314537, -.3420493, + -.6343600, .8955315, .3496188, .0020331, -.0209549, + -.0150389, .0686639, .0853726, -.0663777, -.3099981, + .5323505, .3447785, -.5005692, -.7404148, .9771131, + .3554018, -.0028443, .0014407, -.0007459, .0055085, + .0034642, -.0165407, -.0225860, .0208296, .0700393, + -.1485996, -.0763100, .1434700, .1879379, -.2447455, + -.2386982, .6792990, .4309606}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{66.137520, 37.115763, 30.941761, 21.376642, - 15.949616, 12.583516, - 9.109259, 6.116274, 3.995607}, + 15.949616, 12.583516, 9.109259, 6.116274, + 3.995607}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0018474, -.0006711, .0003903}, - {.4349363, -.2494555, .1155788}, - {.4959896, -.3273611, .1628010}, - {.1622752, .0130083, -.0452600}, - {-.0391932, .6679902, -.2700131}, - {.0183807, .4138067, -.6009865}, - {-.0045622, .0430046, .4940577}, - {.0008746, -.0012679, .7867131}, - {-.0001735, .0003459, .1234768}}, + std::vector{ + .1419005, .8606608, -.0033386, .0034388, -.0029247, + .0029161, -.0023532, -.0010049, .0014981, .0003853, + -.0002411, .0000442, -.0000246, .0000059, -.0000034, + -.0044414, -.7337124, -.2705810, -.0365660, .0168048, + .0086423, -.0107908, -.0030559, .0005189, -.0002523, + .0000293, -.0000122, .0018474, .4349363, .4959896, + .1622752, -.0391932, .0183807, -.0045622, .0008746, + -.0001735, .0154794, .2560824, .5962524, -.0697409, + .2762219, .0033936, -.0002036, .0001508, .0395710, + -.4013389, -.2565251, 1.1969701, .0868766, -.0023335, + .0016611, .0006804, -.0012383, -.0001415, .0000941, + -.0000177, .0000093, -.0000022, .0000012, -.0014721, + -.3829110, -.2480581, .4178846, .5523292, -.1879467, + .3977531, .0344945, -.0044386, .0017874, -.0001801, + .0000732, -.0006711, -.2494555, -.3273611, .0130083, + .6679902, .4138067, .0430046, -.0012679, .0003459, + -.0052708, -.1036081, -.2119565, .2471170, -.1395023, + .5628926, .3587591, .0914460, -.0113946, .1847590, + .1465841, -.6474645, -.5418164, .9361168, .6112334, + .0070614, -.0086374, -.0030833, .0016558, -.0002550, + .0001462, -.0000345, .0000196, .0005254, .2032428, + .1371068, -.2225241, -.4516253, .8087502, -.8503501, + 1.0342001, .0271219, -.0062903, .0004387, -.0001717, + .0003903, .1155788, .1628010, -.0452600, -.2700131, + -.6009865, .4940577, .7867131, .1234768, .0066097, + -.0981965, -.0774860, .3434268, .3636321, -.3069887, + -1.3770720, .1504028, 1.5506589, .0383352, -.0121244, + .0006924, -.0003664, .0000591, -.0000317, -.0001269, + -.1009905, -.0651127, .1160215, .2882260, -.0644447, + .6991868, -1.9074558, .9320064, .7016593, .0099792, + -.0023136, -.0056652, .0527739, .0366503, -.1691562, + -.2114515, .1772964, .7416387, -.9850523, -.8375474, + 1.2031217, .5367645, .0080291, -.0017032, .0002810, + -.0001493, .0000792, .0368073, .0245227, -.0430135, + -.1038199, .0146462, -.3046647, .8314537, -.3420493, + -.6343600, .8955315, .3496188, .0020331, -.0209549, + -.0150389, .0686639, .0853726, -.0663777, -.3099981, + .5323505, .3447785, -.5005692, -.7404148, .9771131, + .3554018, -.0028443, .0014407, -.0007459, .0055085, + .0034642, -.0165407, -.0225860, .0208296, .0700393, + -.1485996, -.0763100, .1434700, .1879379, -.2447455, + -.2386982, .6792990, .4309606}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, std::vector{35.378820, 22.011322, 14.373323, 9.446536, 9.271063, 5.285284, 3.259830, 2.025012}, std::vector{4, 4, 4, 5, 4, 4, 4, 4}, - std::vector>{{.0154794, -.0052708}, - {.2560824, -.1036081}, - {.5962524, -.2119565}, - {-.0697409, .2471170}, - {.2762219, -.1395023}, - {.0033936, .5628926}, - {-.0002036, .3587591}, - {.0001508, .0914460}}, + std::vector{ + .1419005, .8606608, -.0033386, .0034388, -.0029247, + .0029161, -.0023532, -.0010049, .0014981, .0003853, + -.0002411, .0000442, -.0000246, .0000059, -.0000034, + -.0044414, -.7337124, -.2705810, -.0365660, .0168048, + .0086423, -.0107908, -.0030559, .0005189, -.0002523, + .0000293, -.0000122, .0018474, .4349363, .4959896, + .1622752, -.0391932, .0183807, -.0045622, .0008746, + -.0001735, .0154794, .2560824, .5962524, -.0697409, + .2762219, .0033936, -.0002036, .0001508, .0395710, + -.4013389, -.2565251, 1.1969701, .0868766, -.0023335, + .0016611, .0006804, -.0012383, -.0001415, .0000941, + -.0000177, .0000093, -.0000022, .0000012, -.0014721, + -.3829110, -.2480581, .4178846, .5523292, -.1879467, + .3977531, .0344945, -.0044386, .0017874, -.0001801, + .0000732, -.0006711, -.2494555, -.3273611, .0130083, + .6679902, .4138067, .0430046, -.0012679, .0003459, + -.0052708, -.1036081, -.2119565, .2471170, -.1395023, + .5628926, .3587591, .0914460, -.0113946, .1847590, + .1465841, -.6474645, -.5418164, .9361168, .6112334, + .0070614, -.0086374, -.0030833, .0016558, -.0002550, + .0001462, -.0000345, .0000196, .0005254, .2032428, + .1371068, -.2225241, -.4516253, .8087502, -.8503501, + 1.0342001, .0271219, -.0062903, .0004387, -.0001717, + .0003903, .1155788, .1628010, -.0452600, -.2700131, + -.6009865, .4940577, .7867131, .1234768, .0066097, + -.0981965, -.0774860, .3434268, .3636321, -.3069887, + -1.3770720, .1504028, 1.5506589, .0383352, -.0121244, + .0006924, -.0003664, .0000591, -.0000317, -.0001269, + -.1009905, -.0651127, .1160215, .2882260, -.0644447, + .6991868, -1.9074558, .9320064, .7016593, .0099792, + -.0023136, -.0056652, .0527739, .0366503, -.1691562, + -.2114515, .1772964, .7416387, -.9850523, -.8375474, + 1.2031217, .5367645, .0080291, -.0017032, .0002810, + -.0001493, .0000792, .0368073, .0245227, -.0430135, + -.1038199, .0146462, -.3046647, .8314537, -.3420493, + -.6343600, .8955315, .3496188, .0020331, -.0209549, + -.0150389, .0686639, .0853726, -.0663777, -.3099981, + .5323505, .3447785, -.5005692, -.7404148, .9771131, + .3554018, -.0028443, .0014407, -.0007459, .0055085, + .0034642, -.0165407, -.0225860, .0208296, .0700393, + -.1485996, -.0763100, .1434700, .1879379, -.2447455, + -.2386982, .6792990, .4309606}, std::vector{7, 7}, std::vector{7, 4})})}, {100, SlaterTypeAtom( @@ -4374,60 +8063,100 @@ static const std::map k00heavy{ 0.860726, 0.620714}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.1408700, 0.0394851, -0.0114126, 0.0066378, -0.0057566, - 0.0020730, -0.0007535}, - {0.8616598, -0.4012189, 0.1849384, -0.0985176, 0.0531954, - -0.0210569, 0.0054959}, - {-0.0033009, -0.2566108, 0.1465388, -0.0776110, 0.0367754, - -0.0150162, 0.0034289}, - {0.0034233, 1.1987077, -0.6484021, 0.3446116, -0.1701948, - 0.0687857, -0.0164367}, - {-0.0029287, 0.0844499, -0.5430780, 0.3656603, -0.2140152, - 0.0861939, -0.0226428}, - {0.0029381, -0.0016998, 0.9396990, -0.3090754, 0.1824828, - -0.0687535, 0.0213798}, - {-0.0024059, 0.0013005, 0.6110312, -1.3883210, 0.7388707, - -0.3058988, 0.0681385}, - {-0.0010200, 0.0005568, 0.0082153, 0.1913731, -1.0373638, - 0.5574892, -0.1538622}, - {0.0015523, -0.0010642, -0.0112320, 1.5208755, -0.7884216, - 0.3182334, -0.0685890}, - {0.0003739, -0.0000921, -0.0031699, 0.0401977, 1.2108487, - -0.5133332, 0.1456379}, - {-0.0002344, 0.0000639, 0.0017035, -0.0130686, 0.5286860, - -0.7215356, 0.1811399}, - {0.0000428, -0.0000124, -0.0002600, 0.0008274, 0.0081122, - 0.9691344, -0.2401295}, - {-0.0000238, 0.0000063, 0.0001482, -0.0004357, -0.0017553, - 0.3593683, -0.2372250}, - {0.0000057, -0.0000015, -0.0000350, 0.0000756, 0.0002946, - -0.0028707, 0.6726867}, - {-0.0000033, 0.0000008, 0.0000198, -0.0000410, -0.0001568, - 0.0014535, 0.4364098}}, + std::vector{ + 0.1408700, 0.8616598, -0.0033009, 0.0034233, -0.0029287, + 0.0029381, -0.0024059, -0.0010200, 0.0015523, 0.0003739, + -0.0002344, 0.0000428, -0.0000238, 0.0000057, -0.0000033, + -0.0045122, -0.7354322, -0.2674683, -0.0364398, 0.0151756, + 0.0076801, -0.0097988, -0.0027794, 0.0004620, -0.0002267, + 0.0000266, -0.0000111, 0.0017890, 0.4343495, 0.4947945, + 0.1624089, -0.0373370, 0.0180682, -0.0046126, 0.0008258, + -0.0001651, 0.0149429, 0.2538679, 0.6017065, -0.0540005, + 0.2571561, 0.0035731, -0.0001186, 0.0001753, 0.0394851, + -0.4012189, -0.2566108, 1.1987077, 0.0844499, -0.0016998, + 0.0013005, 0.0005568, -0.0010642, -0.0000921, 0.0000639, + -0.0000124, 0.0000063, -0.0000015, 0.0000008, -0.0015025, + -0.3842516, -0.2467221, 0.3835987, 0.5755022, -0.1778216, + 0.4007038, 0.0341891, -0.0043278, 0.0017508, -0.0001788, + 0.0000726, -0.0006497, -0.2499826, -0.3283106, 0.0104194, + 0.6898988, 0.3942821, 0.0425400, -0.0010058, 0.0003402, + -0.0051511, -0.1042033, -0.2181763, 0.2485000, -0.1306147, + 0.5658439, 0.3514027, 0.0878651, -0.0114126, 0.1849384, + 0.1465388, -0.6484021, -0.5430780, 0.9396990, 0.6110312, + 0.0082153, -0.0112320, -0.0031699, 0.0017035, -0.0002600, + 0.0001482, -0.0000350, 0.0000198, 0.0005450, 0.2044700, + 0.1366002, -0.1991211, -0.4550108, 0.7707727, -0.8818673, + 1.0784983, 0.0283924, -0.0066914, 0.0004784, -0.0001864, + 0.0003771, 0.1165277, 0.1641611, -0.0424192, -0.2862497, + -0.6089090, 0.5179644, 0.7858385, 0.1185226, 0.0066378, + -0.0985176, -0.0776110, 0.3446116, 0.3656603, -0.3090754, + -1.3883210, 0.1913731, 1.5208755, 0.0401977, -0.0130686, + 0.0008274, -0.0004357, 0.0000756, -0.0000410, -0.0001242, + -0.1020537, -0.0647394, 0.1040589, 0.2925419, -0.0206699, + 0.7104373, -1.9535680, 0.9455603, 0.6895804, 0.0097899, + -0.0022477, -0.0057566, 0.0531954, 0.0367754, -0.1701948, + -0.2140152, 0.1824828, 0.7388707, -1.0373638, -0.7884216, + 1.2108487, 0.5286860, 0.0081122, -0.0017553, 0.0002946, + -0.0001568, 0.0000798, 0.0369866, 0.0242940, -0.0384723, + -0.1047998, -0.0057264, -0.3067326, 0.8491683, -0.3544645, + -0.6170947, 0.8848237, 0.3575362, 0.0020730, -0.0210569, + -0.0150162, 0.0687857, 0.0861939, -0.0687535, -0.3058988, + 0.5574892, 0.3182334, -0.5133332, -0.7215356, 0.9691344, + 0.3593683, -0.0028707, 0.0014535, -0.0007535, 0.0054959, + 0.0034289, -0.0164367, -0.0226428, 0.0213798, 0.0681385, + -0.1538622, -0.0685890, 0.1456379, 0.1811399, -0.2401295, + -0.2372250, 0.6726867, 0.4364098}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{95.277198, 54.082634, 48.811191, 33.394546, - 30.941803, 17.591402, 17.586481, - 12.569014, 7.131364, 5.581213, 2.539015, - 1.726341}, + 30.941803, 17.591402, 17.586481, 12.569014, + 7.131364, 5.581213, 2.539015, 1.726341}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-0.0045122, -0.0015025, 0.0005450, -0.0001242, 0.0000798}, - {-0.7354322, -0.3842516, 0.2044700, -0.1020537, 0.0369866}, - {-0.2674683, -0.2467221, 0.1366002, -0.0647394, 0.0242940}, - {-0.0364398, 0.3835987, -0.1991211, 0.1040589, -0.0384723}, - {0.0151756, 0.5755022, -0.4550108, 0.2925419, -0.1047998}, - {0.0076801, -0.1778216, 0.7707727, -0.0206699, -0.0057264}, - {-0.0097988, 0.4007038, -0.8818673, 0.7104373, -0.3067326}, - {-0.0027794, 0.0341891, 1.0784983, -1.9535680, 0.8491683}, - {0.0004620, -0.0043278, 0.0283924, 0.9455603, -0.3544645}, - {-0.0002267, 0.0017508, -0.0066914, 0.6895804, -0.6170947}, - {0.0000266, -0.0001788, 0.0004784, 0.0097899, 0.8848237}, - {-0.0000111, 0.0000726, -0.0001864, -0.0022477, - 0.3575362}}, + std::vector{ + 0.1408700, 0.8616598, -0.0033009, 0.0034233, -0.0029287, + 0.0029381, -0.0024059, -0.0010200, 0.0015523, 0.0003739, + -0.0002344, 0.0000428, -0.0000238, 0.0000057, -0.0000033, + -0.0045122, -0.7354322, -0.2674683, -0.0364398, 0.0151756, + 0.0076801, -0.0097988, -0.0027794, 0.0004620, -0.0002267, + 0.0000266, -0.0000111, 0.0017890, 0.4343495, 0.4947945, + 0.1624089, -0.0373370, 0.0180682, -0.0046126, 0.0008258, + -0.0001651, 0.0149429, 0.2538679, 0.6017065, -0.0540005, + 0.2571561, 0.0035731, -0.0001186, 0.0001753, 0.0394851, + -0.4012189, -0.2566108, 1.1987077, 0.0844499, -0.0016998, + 0.0013005, 0.0005568, -0.0010642, -0.0000921, 0.0000639, + -0.0000124, 0.0000063, -0.0000015, 0.0000008, -0.0015025, + -0.3842516, -0.2467221, 0.3835987, 0.5755022, -0.1778216, + 0.4007038, 0.0341891, -0.0043278, 0.0017508, -0.0001788, + 0.0000726, -0.0006497, -0.2499826, -0.3283106, 0.0104194, + 0.6898988, 0.3942821, 0.0425400, -0.0010058, 0.0003402, + -0.0051511, -0.1042033, -0.2181763, 0.2485000, -0.1306147, + 0.5658439, 0.3514027, 0.0878651, -0.0114126, 0.1849384, + 0.1465388, -0.6484021, -0.5430780, 0.9396990, 0.6110312, + 0.0082153, -0.0112320, -0.0031699, 0.0017035, -0.0002600, + 0.0001482, -0.0000350, 0.0000198, 0.0005450, 0.2044700, + 0.1366002, -0.1991211, -0.4550108, 0.7707727, -0.8818673, + 1.0784983, 0.0283924, -0.0066914, 0.0004784, -0.0001864, + 0.0003771, 0.1165277, 0.1641611, -0.0424192, -0.2862497, + -0.6089090, 0.5179644, 0.7858385, 0.1185226, 0.0066378, + -0.0985176, -0.0776110, 0.3446116, 0.3656603, -0.3090754, + -1.3883210, 0.1913731, 1.5208755, 0.0401977, -0.0130686, + 0.0008274, -0.0004357, 0.0000756, -0.0000410, -0.0001242, + -0.1020537, -0.0647394, 0.1040589, 0.2925419, -0.0206699, + 0.7104373, -1.9535680, 0.9455603, 0.6895804, 0.0097899, + -0.0022477, -0.0057566, 0.0531954, 0.0367754, -0.1701948, + -0.2140152, 0.1824828, 0.7388707, -1.0373638, -0.7884216, + 1.2108487, 0.5286860, 0.0081122, -0.0017553, 0.0002946, + -0.0001568, 0.0000798, 0.0369866, 0.0242940, -0.0384723, + -0.1047998, -0.0057264, -0.3067326, 0.8491683, -0.3544645, + -0.6170947, 0.8848237, 0.3575362, 0.0020730, -0.0210569, + -0.0150162, 0.0687857, 0.0861939, -0.0687535, -0.3058988, + 0.5574892, 0.3182334, -0.5133332, -0.7215356, 0.9691344, + 0.3593683, -0.0028707, 0.0014535, -0.0007535, 0.0054959, + 0.0034289, -0.0164367, -0.0226428, 0.0213798, 0.0681385, + -0.1538622, -0.0685890, 0.1456379, 0.1811399, -0.2401295, + -0.2372250, 0.6726867, 0.4364098}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( @@ -4436,30 +8165,98 @@ static const std::map k00heavy{ 16.112877, 12.720276, 9.295969, 6.209658, 4.043504}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {0.0017890, -0.0006497, 0.0003771}, - {0.4343495, -0.2499826, 0.1165277}, - {0.4947945, -0.3283106, 0.1641611}, - {0.1624089, 0.0104194, -0.0424192}, - {-0.0373370, 0.6898988, -0.2862497}, - {0.0180682, 0.3942821, -0.6089090}, - {-0.0046126, 0.0425400, 0.5179644}, - {0.0008258, -0.0010058, 0.7858385}, - {-0.0001651, 0.0003402, 0.1185226}}, + std::vector{ + 0.1408700, 0.8616598, -0.0033009, 0.0034233, -0.0029287, + 0.0029381, -0.0024059, -0.0010200, 0.0015523, 0.0003739, + -0.0002344, 0.0000428, -0.0000238, 0.0000057, -0.0000033, + -0.0045122, -0.7354322, -0.2674683, -0.0364398, 0.0151756, + 0.0076801, -0.0097988, -0.0027794, 0.0004620, -0.0002267, + 0.0000266, -0.0000111, 0.0017890, 0.4343495, 0.4947945, + 0.1624089, -0.0373370, 0.0180682, -0.0046126, 0.0008258, + -0.0001651, 0.0149429, 0.2538679, 0.6017065, -0.0540005, + 0.2571561, 0.0035731, -0.0001186, 0.0001753, 0.0394851, + -0.4012189, -0.2566108, 1.1987077, 0.0844499, -0.0016998, + 0.0013005, 0.0005568, -0.0010642, -0.0000921, 0.0000639, + -0.0000124, 0.0000063, -0.0000015, 0.0000008, -0.0015025, + -0.3842516, -0.2467221, 0.3835987, 0.5755022, -0.1778216, + 0.4007038, 0.0341891, -0.0043278, 0.0017508, -0.0001788, + 0.0000726, -0.0006497, -0.2499826, -0.3283106, 0.0104194, + 0.6898988, 0.3942821, 0.0425400, -0.0010058, 0.0003402, + -0.0051511, -0.1042033, -0.2181763, 0.2485000, -0.1306147, + 0.5658439, 0.3514027, 0.0878651, -0.0114126, 0.1849384, + 0.1465388, -0.6484021, -0.5430780, 0.9396990, 0.6110312, + 0.0082153, -0.0112320, -0.0031699, 0.0017035, -0.0002600, + 0.0001482, -0.0000350, 0.0000198, 0.0005450, 0.2044700, + 0.1366002, -0.1991211, -0.4550108, 0.7707727, -0.8818673, + 1.0784983, 0.0283924, -0.0066914, 0.0004784, -0.0001864, + 0.0003771, 0.1165277, 0.1641611, -0.0424192, -0.2862497, + -0.6089090, 0.5179644, 0.7858385, 0.1185226, 0.0066378, + -0.0985176, -0.0776110, 0.3446116, 0.3656603, -0.3090754, + -1.3883210, 0.1913731, 1.5208755, 0.0401977, -0.0130686, + 0.0008274, -0.0004357, 0.0000756, -0.0000410, -0.0001242, + -0.1020537, -0.0647394, 0.1040589, 0.2925419, -0.0206699, + 0.7104373, -1.9535680, 0.9455603, 0.6895804, 0.0097899, + -0.0022477, -0.0057566, 0.0531954, 0.0367754, -0.1701948, + -0.2140152, 0.1824828, 0.7388707, -1.0373638, -0.7884216, + 1.2108487, 0.5286860, 0.0081122, -0.0017553, 0.0002946, + -0.0001568, 0.0000798, 0.0369866, 0.0242940, -0.0384723, + -0.1047998, -0.0057264, -0.3067326, 0.8491683, -0.3544645, + -0.6170947, 0.8848237, 0.3575362, 0.0020730, -0.0210569, + -0.0150162, 0.0687857, 0.0861939, -0.0687535, -0.3058988, + 0.5574892, 0.3182334, -0.5133332, -0.7215356, 0.9691344, + 0.3593683, -0.0028707, 0.0014535, -0.0007535, 0.0054959, + 0.0034289, -0.0164367, -0.0226428, 0.0213798, 0.0681385, + -0.1538622, -0.0685890, 0.1456379, 0.1811399, -0.2401295, + -0.2372250, 0.6726867, 0.4364098}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, std::vector{35.941015, 22.375531, 14.616611, 9.609589, 9.535894, 5.379614, 3.315605, 2.061897}, std::vector{4, 4, 4, 5, 4, 4, 4, 4}, - std::vector>{{0.0149429, -0.0051511}, - {0.2538679, -0.1042033}, - {0.6017065, -0.2181763}, - {-0.0540005, 0.2485000}, - {0.2571561, -0.1306147}, - {0.0035731, 0.5658439}, - {-0.0001186, 0.3514027}, - {0.0001753, 0.0878651}}, + std::vector{ + 0.1408700, 0.8616598, -0.0033009, 0.0034233, -0.0029287, + 0.0029381, -0.0024059, -0.0010200, 0.0015523, 0.0003739, + -0.0002344, 0.0000428, -0.0000238, 0.0000057, -0.0000033, + -0.0045122, -0.7354322, -0.2674683, -0.0364398, 0.0151756, + 0.0076801, -0.0097988, -0.0027794, 0.0004620, -0.0002267, + 0.0000266, -0.0000111, 0.0017890, 0.4343495, 0.4947945, + 0.1624089, -0.0373370, 0.0180682, -0.0046126, 0.0008258, + -0.0001651, 0.0149429, 0.2538679, 0.6017065, -0.0540005, + 0.2571561, 0.0035731, -0.0001186, 0.0001753, 0.0394851, + -0.4012189, -0.2566108, 1.1987077, 0.0844499, -0.0016998, + 0.0013005, 0.0005568, -0.0010642, -0.0000921, 0.0000639, + -0.0000124, 0.0000063, -0.0000015, 0.0000008, -0.0015025, + -0.3842516, -0.2467221, 0.3835987, 0.5755022, -0.1778216, + 0.4007038, 0.0341891, -0.0043278, 0.0017508, -0.0001788, + 0.0000726, -0.0006497, -0.2499826, -0.3283106, 0.0104194, + 0.6898988, 0.3942821, 0.0425400, -0.0010058, 0.0003402, + -0.0051511, -0.1042033, -0.2181763, 0.2485000, -0.1306147, + 0.5658439, 0.3514027, 0.0878651, -0.0114126, 0.1849384, + 0.1465388, -0.6484021, -0.5430780, 0.9396990, 0.6110312, + 0.0082153, -0.0112320, -0.0031699, 0.0017035, -0.0002600, + 0.0001482, -0.0000350, 0.0000198, 0.0005450, 0.2044700, + 0.1366002, -0.1991211, -0.4550108, 0.7707727, -0.8818673, + 1.0784983, 0.0283924, -0.0066914, 0.0004784, -0.0001864, + 0.0003771, 0.1165277, 0.1641611, -0.0424192, -0.2862497, + -0.6089090, 0.5179644, 0.7858385, 0.1185226, 0.0066378, + -0.0985176, -0.0776110, 0.3446116, 0.3656603, -0.3090754, + -1.3883210, 0.1913731, 1.5208755, 0.0401977, -0.0130686, + 0.0008274, -0.0004357, 0.0000756, -0.0000410, -0.0001242, + -0.1020537, -0.0647394, 0.1040589, 0.2925419, -0.0206699, + 0.7104373, -1.9535680, 0.9455603, 0.6895804, 0.0097899, + -0.0022477, -0.0057566, 0.0531954, 0.0367754, -0.1701948, + -0.2140152, 0.1824828, 0.7388707, -1.0373638, -0.7884216, + 1.2108487, 0.5286860, 0.0081122, -0.0017553, 0.0002946, + -0.0001568, 0.0000798, 0.0369866, 0.0242940, -0.0384723, + -0.1047998, -0.0057264, -0.3067326, 0.8491683, -0.3544645, + -0.6170947, 0.8848237, 0.3575362, 0.0020730, -0.0210569, + -0.0150162, 0.0687857, 0.0861939, -0.0687535, -0.3058988, + 0.5574892, 0.3182334, -0.5133332, -0.7215356, 0.9691344, + 0.3593683, -0.0028707, 0.0014535, -0.0007535, 0.0054959, + 0.0034289, -0.0164367, -0.0226428, 0.0213798, 0.0681385, + -0.1538622, -0.0685890, 0.1456379, 0.1811399, -0.2401295, + -0.2372250, 0.6726867, 0.4364098}, std::vector{7, 7}, std::vector{7, 5})})}, {101, SlaterTypeAtom( @@ -4481,60 +8278,100 @@ static const std::map k00heavy{ 0.868222, 0.624338}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.1387007, 0.0393327, -0.0114802, 0.0067210, -0.0058566, - 0.0020815, -0.0007466}, - {0.8637621, -0.4009507, 0.1851420, -0.0988838, 0.0536066, - -0.0211037, 0.0054638}, - {-0.0032184, -0.2568815, 0.1464984, -0.0776931, 0.0368801, - -0.0150194, 0.0034090}, - {0.0034018, 1.1999673, -0.6488705, 0.3454397, -0.1710300, - 0.0688760, -0.0163474}, - {-0.0029223, 0.0826898, -0.5431963, 0.3670729, -0.2160638, - 0.0865612, -0.0225590}, - {0.0029566, -0.0011652, 0.9430390, -0.3102048, 0.1867612, - -0.0699546, 0.0215364}, - {-0.0024654, 0.0010186, 0.6091989, -1.3993738, 0.7360743, - -0.3030232, 0.0667691}, - {-0.0010423, 0.0004685, 0.0090713, 0.2281715, -1.0875373, - 0.5787286, -0.1579232}, - {0.0016115, -0.0009347, -0.0133204, 1.4944859, -0.7430410, - 0.2951928, -0.0621286}, - {0.0003703, -0.0000608, -0.0031974, 0.0423528, 1.1840322, - -0.4970305, 0.1398206}, - {-0.0002310, 0.0000448, 0.0017020, -0.0139344, 0.5570785, - -0.7283184, 0.1818166}, - {0.0000407, -0.0000088, -0.0002481, 0.0009005, 0.0084677, - 0.9656736, -0.2379489}, - {-0.0000227, 0.0000043, 0.0001421, -0.0004784, -0.0019402, - 0.3561557, -0.2333172}, - {0.0000056, -0.0000010, -0.0000338, 0.0000874, 0.0003303, - -0.0028583, 0.6685742}, - {-0.0000031, 0.0000006, 0.0000191, -0.0000476, -0.0001759, - 0.0014392, 0.4396392}}, + std::vector{ + 0.1387007, 0.8637621, -0.0032184, 0.0034018, -0.0029223, + 0.0029566, -0.0024654, -0.0010423, 0.0016115, 0.0003703, + -0.0002310, 0.0000407, -0.0000227, 0.0000056, -0.0000031, + -0.0045776, -0.7373153, -0.2641188, -0.0363809, 0.0133867, + 0.0069554, -0.0088859, -0.0024995, 0.0004070, -0.0001980, + 0.0000231, -0.0000097, 0.0018018, 0.4340911, 0.4929951, + 0.1634259, -0.0364908, 0.0180152, -0.0046140, 0.0007797, + -0.0001581, 0.0143953, 0.2509049, 0.6042434, -0.0418247, + 0.2453018, 0.0036293, 0.0000479, 0.0001910, 0.0393327, + -0.4009507, -0.2568815, 1.1999673, 0.0826898, -0.0011652, + 0.0010186, 0.0004685, -0.0009347, -0.0000608, 0.0000448, + -0.0000088, 0.0000043, -0.0000010, 0.0000006, -0.0015402, + -0.3856345, -0.2458139, 0.3532552, 0.5965129, -0.1828417, + 0.4155587, 0.0348440, -0.0043721, 0.0017456, -0.0001787, + 0.0000728, -0.0006551, -0.2507179, -0.3286528, 0.0058138, + 0.6983340, 0.3878846, 0.0442815, -0.0008967, 0.0003581, + -0.0050084, -0.1045139, -0.2218970, 0.2488345, -0.1319842, + 0.5670575, 0.3503629, 0.0880302, -0.0114802, 0.1851420, + 0.1464984, -0.6488705, -0.5431963, 0.9430390, 0.6091989, + 0.0090713, -0.0133204, -0.0031974, 0.0017020, -0.0002481, + 0.0001421, -0.0000338, 0.0000191, 0.0005644, 0.2057248, + 0.1361881, -0.1788596, -0.4583021, 0.7737909, -0.9297820, + 1.1038132, 0.0293378, -0.0067581, 0.0004908, -0.0001916, + 0.0003824, 0.1175069, 0.1653317, -0.0398263, -0.2894925, + -0.6239066, 0.5283939, 0.7886670, 0.1179015, 0.0067210, + -0.0988838, -0.0776931, 0.3454397, 0.3670729, -0.3102048, + -1.3993738, 0.2281715, 1.4944859, 0.0423528, -0.0139344, + 0.0009005, -0.0004784, 0.0000874, -0.0000476, -0.0001286, + -0.1030817, -0.0645509, 0.0933026, 0.2949639, -0.0150088, + 0.7448659, -1.9909940, 0.9434374, 0.6977626, 0.0096707, + -0.0022198, -0.0058566, 0.0536066, 0.0368801, -0.1710300, + -0.2160638, 0.1867612, 0.7360743, -1.0875373, -0.7430410, + 1.1840322, 0.5570785, 0.0084677, -0.0019402, 0.0003303, + -0.0001759, 0.0000836, 0.0371323, 0.0241469, -0.0343753, + -0.1048525, -0.0086991, -0.3189347, 0.8614517, -0.3575239, + -0.6089449, 0.8781403, 0.3600879, 0.0020815, -0.0211037, + -0.0150194, 0.0688760, 0.0865612, -0.0699546, -0.3030232, + 0.5787286, 0.2951928, -0.4970305, -0.7283184, 0.9656736, + 0.3561557, -0.0028583, 0.0014392, -0.0007466, 0.0054638, + 0.0034090, -0.0163474, -0.0225590, 0.0215364, 0.0667691, + -0.1579232, -0.0621286, 0.1398206, 0.1818166, -0.2379489, + -0.2333172, 0.6685742, 0.4396392}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{95.948792, 54.581376, 49.331192, 34.497757, - 31.491063, 17.908716, 17.907648, - 12.793148, 7.268828, 5.674396, 2.570074, - 1.744131}, + 31.491063, 17.908716, 17.907648, 12.793148, + 7.268828, 5.674396, 2.570074, 1.744131}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-0.0045776, -0.0015402, 0.0005644, -0.0001286, 0.0000836}, - {-0.7373153, -0.3856345, 0.2057248, -0.1030817, 0.0371323}, - {-0.2641188, -0.2458139, 0.1361881, -0.0645509, 0.0241469}, - {-0.0363809, 0.3532552, -0.1788596, 0.0933026, -0.0343753}, - {0.0133867, 0.5965129, -0.4583021, 0.2949639, -0.1048525}, - {0.0069554, -0.1828417, 0.7737909, -0.0150088, -0.0086991}, - {-0.0088859, 0.4155587, -0.9297820, 0.7448659, -0.3189347}, - {-0.0024995, 0.0348440, 1.1038132, -1.9909940, 0.8614517}, - {0.0004070, -0.0043721, 0.0293378, 0.9434374, -0.3575239}, - {-0.0001980, 0.0017456, -0.0067581, 0.6977626, -0.6089449}, - {0.0000231, -0.0001787, 0.0004908, 0.0096707, 0.8781403}, - {-0.0000097, 0.0000728, -0.0001916, -0.0022198, - 0.3600879}}, + std::vector{ + 0.1387007, 0.8637621, -0.0032184, 0.0034018, -0.0029223, + 0.0029566, -0.0024654, -0.0010423, 0.0016115, 0.0003703, + -0.0002310, 0.0000407, -0.0000227, 0.0000056, -0.0000031, + -0.0045776, -0.7373153, -0.2641188, -0.0363809, 0.0133867, + 0.0069554, -0.0088859, -0.0024995, 0.0004070, -0.0001980, + 0.0000231, -0.0000097, 0.0018018, 0.4340911, 0.4929951, + 0.1634259, -0.0364908, 0.0180152, -0.0046140, 0.0007797, + -0.0001581, 0.0143953, 0.2509049, 0.6042434, -0.0418247, + 0.2453018, 0.0036293, 0.0000479, 0.0001910, 0.0393327, + -0.4009507, -0.2568815, 1.1999673, 0.0826898, -0.0011652, + 0.0010186, 0.0004685, -0.0009347, -0.0000608, 0.0000448, + -0.0000088, 0.0000043, -0.0000010, 0.0000006, -0.0015402, + -0.3856345, -0.2458139, 0.3532552, 0.5965129, -0.1828417, + 0.4155587, 0.0348440, -0.0043721, 0.0017456, -0.0001787, + 0.0000728, -0.0006551, -0.2507179, -0.3286528, 0.0058138, + 0.6983340, 0.3878846, 0.0442815, -0.0008967, 0.0003581, + -0.0050084, -0.1045139, -0.2218970, 0.2488345, -0.1319842, + 0.5670575, 0.3503629, 0.0880302, -0.0114802, 0.1851420, + 0.1464984, -0.6488705, -0.5431963, 0.9430390, 0.6091989, + 0.0090713, -0.0133204, -0.0031974, 0.0017020, -0.0002481, + 0.0001421, -0.0000338, 0.0000191, 0.0005644, 0.2057248, + 0.1361881, -0.1788596, -0.4583021, 0.7737909, -0.9297820, + 1.1038132, 0.0293378, -0.0067581, 0.0004908, -0.0001916, + 0.0003824, 0.1175069, 0.1653317, -0.0398263, -0.2894925, + -0.6239066, 0.5283939, 0.7886670, 0.1179015, 0.0067210, + -0.0988838, -0.0776931, 0.3454397, 0.3670729, -0.3102048, + -1.3993738, 0.2281715, 1.4944859, 0.0423528, -0.0139344, + 0.0009005, -0.0004784, 0.0000874, -0.0000476, -0.0001286, + -0.1030817, -0.0645509, 0.0933026, 0.2949639, -0.0150088, + 0.7448659, -1.9909940, 0.9434374, 0.6977626, 0.0096707, + -0.0022198, -0.0058566, 0.0536066, 0.0368801, -0.1710300, + -0.2160638, 0.1867612, 0.7360743, -1.0875373, -0.7430410, + 1.1840322, 0.5570785, 0.0084677, -0.0019402, 0.0003303, + -0.0001759, 0.0000836, 0.0371323, 0.0241469, -0.0343753, + -0.1048525, -0.0086991, -0.3189347, 0.8614517, -0.3575239, + -0.6089449, 0.8781403, 0.3600879, 0.0020815, -0.0211037, + -0.0150194, 0.0688760, 0.0865612, -0.0699546, -0.3030232, + 0.5787286, 0.2951928, -0.4970305, -0.7283184, 0.9656736, + 0.3561557, -0.0028583, 0.0014392, -0.0007466, 0.0054638, + 0.0034090, -0.0163474, -0.0225590, 0.0215364, 0.0667691, + -0.1579232, -0.0621286, 0.1398206, 0.1818166, -0.2379489, + -0.2333172, 0.6685742, 0.4396392}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( @@ -4543,30 +8380,98 @@ static const std::map k00heavy{ 16.329719, 12.928930, 9.503720, 6.324569, 4.112831}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {0.0018018, -0.0006551, 0.0003824}, - {0.4340911, -0.2507179, 0.1175069}, - {0.4929951, -0.3286528, 0.1653317}, - {0.1634259, 0.0058138, -0.0398263}, - {-0.0364908, 0.6983340, -0.2894925}, - {0.0180152, 0.3878846, -0.6239066}, - {-0.0046140, 0.0442815, 0.5283939}, - {0.0007797, -0.0008967, 0.7886670}, - {-0.0001581, 0.0003581, 0.1179015}}, + std::vector{ + 0.1387007, 0.8637621, -0.0032184, 0.0034018, -0.0029223, + 0.0029566, -0.0024654, -0.0010423, 0.0016115, 0.0003703, + -0.0002310, 0.0000407, -0.0000227, 0.0000056, -0.0000031, + -0.0045776, -0.7373153, -0.2641188, -0.0363809, 0.0133867, + 0.0069554, -0.0088859, -0.0024995, 0.0004070, -0.0001980, + 0.0000231, -0.0000097, 0.0018018, 0.4340911, 0.4929951, + 0.1634259, -0.0364908, 0.0180152, -0.0046140, 0.0007797, + -0.0001581, 0.0143953, 0.2509049, 0.6042434, -0.0418247, + 0.2453018, 0.0036293, 0.0000479, 0.0001910, 0.0393327, + -0.4009507, -0.2568815, 1.1999673, 0.0826898, -0.0011652, + 0.0010186, 0.0004685, -0.0009347, -0.0000608, 0.0000448, + -0.0000088, 0.0000043, -0.0000010, 0.0000006, -0.0015402, + -0.3856345, -0.2458139, 0.3532552, 0.5965129, -0.1828417, + 0.4155587, 0.0348440, -0.0043721, 0.0017456, -0.0001787, + 0.0000728, -0.0006551, -0.2507179, -0.3286528, 0.0058138, + 0.6983340, 0.3878846, 0.0442815, -0.0008967, 0.0003581, + -0.0050084, -0.1045139, -0.2218970, 0.2488345, -0.1319842, + 0.5670575, 0.3503629, 0.0880302, -0.0114802, 0.1851420, + 0.1464984, -0.6488705, -0.5431963, 0.9430390, 0.6091989, + 0.0090713, -0.0133204, -0.0031974, 0.0017020, -0.0002481, + 0.0001421, -0.0000338, 0.0000191, 0.0005644, 0.2057248, + 0.1361881, -0.1788596, -0.4583021, 0.7737909, -0.9297820, + 1.1038132, 0.0293378, -0.0067581, 0.0004908, -0.0001916, + 0.0003824, 0.1175069, 0.1653317, -0.0398263, -0.2894925, + -0.6239066, 0.5283939, 0.7886670, 0.1179015, 0.0067210, + -0.0988838, -0.0776931, 0.3454397, 0.3670729, -0.3102048, + -1.3993738, 0.2281715, 1.4944859, 0.0423528, -0.0139344, + 0.0009005, -0.0004784, 0.0000874, -0.0000476, -0.0001286, + -0.1030817, -0.0645509, 0.0933026, 0.2949639, -0.0150088, + 0.7448659, -1.9909940, 0.9434374, 0.6977626, 0.0096707, + -0.0022198, -0.0058566, 0.0536066, 0.0368801, -0.1710300, + -0.2160638, 0.1867612, 0.7360743, -1.0875373, -0.7430410, + 1.1840322, 0.5570785, 0.0084677, -0.0019402, 0.0003303, + -0.0001759, 0.0000836, 0.0371323, 0.0241469, -0.0343753, + -0.1048525, -0.0086991, -0.3189347, 0.8614517, -0.3575239, + -0.6089449, 0.8781403, 0.3600879, 0.0020815, -0.0211037, + -0.0150194, 0.0688760, 0.0865612, -0.0699546, -0.3030232, + 0.5787286, 0.2951928, -0.4970305, -0.7283184, 0.9656736, + 0.3561557, -0.0028583, 0.0014392, -0.0007466, 0.0054638, + 0.0034090, -0.0163474, -0.0225590, 0.0215364, 0.0667691, + -0.1579232, -0.0621286, 0.1398206, 0.1818166, -0.2379489, + -0.2333172, 0.6685742, 0.4396392}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, std::vector{36.511074, 22.750806, 14.880176, 9.847647, 9.835102, 5.518981, 3.405016, 2.116027}, std::vector{4, 4, 4, 5, 4, 4, 4, 4}, - std::vector>{{0.0143953, -0.0050084}, - {0.2509049, -0.1045139}, - {0.6042434, -0.2218970}, - {-0.0418247, 0.2488345}, - {0.2453018, -0.1319842}, - {0.0036293, 0.5670575}, - {0.0000479, 0.3503629}, - {0.0001910, 0.0880302}}, + std::vector{ + 0.1387007, 0.8637621, -0.0032184, 0.0034018, -0.0029223, + 0.0029566, -0.0024654, -0.0010423, 0.0016115, 0.0003703, + -0.0002310, 0.0000407, -0.0000227, 0.0000056, -0.0000031, + -0.0045776, -0.7373153, -0.2641188, -0.0363809, 0.0133867, + 0.0069554, -0.0088859, -0.0024995, 0.0004070, -0.0001980, + 0.0000231, -0.0000097, 0.0018018, 0.4340911, 0.4929951, + 0.1634259, -0.0364908, 0.0180152, -0.0046140, 0.0007797, + -0.0001581, 0.0143953, 0.2509049, 0.6042434, -0.0418247, + 0.2453018, 0.0036293, 0.0000479, 0.0001910, 0.0393327, + -0.4009507, -0.2568815, 1.1999673, 0.0826898, -0.0011652, + 0.0010186, 0.0004685, -0.0009347, -0.0000608, 0.0000448, + -0.0000088, 0.0000043, -0.0000010, 0.0000006, -0.0015402, + -0.3856345, -0.2458139, 0.3532552, 0.5965129, -0.1828417, + 0.4155587, 0.0348440, -0.0043721, 0.0017456, -0.0001787, + 0.0000728, -0.0006551, -0.2507179, -0.3286528, 0.0058138, + 0.6983340, 0.3878846, 0.0442815, -0.0008967, 0.0003581, + -0.0050084, -0.1045139, -0.2218970, 0.2488345, -0.1319842, + 0.5670575, 0.3503629, 0.0880302, -0.0114802, 0.1851420, + 0.1464984, -0.6488705, -0.5431963, 0.9430390, 0.6091989, + 0.0090713, -0.0133204, -0.0031974, 0.0017020, -0.0002481, + 0.0001421, -0.0000338, 0.0000191, 0.0005644, 0.2057248, + 0.1361881, -0.1788596, -0.4583021, 0.7737909, -0.9297820, + 1.1038132, 0.0293378, -0.0067581, 0.0004908, -0.0001916, + 0.0003824, 0.1175069, 0.1653317, -0.0398263, -0.2894925, + -0.6239066, 0.5283939, 0.7886670, 0.1179015, 0.0067210, + -0.0988838, -0.0776931, 0.3454397, 0.3670729, -0.3102048, + -1.3993738, 0.2281715, 1.4944859, 0.0423528, -0.0139344, + 0.0009005, -0.0004784, 0.0000874, -0.0000476, -0.0001286, + -0.1030817, -0.0645509, 0.0933026, 0.2949639, -0.0150088, + 0.7448659, -1.9909940, 0.9434374, 0.6977626, 0.0096707, + -0.0022198, -0.0058566, 0.0536066, 0.0368801, -0.1710300, + -0.2160638, 0.1867612, 0.7360743, -1.0875373, -0.7430410, + 1.1840322, 0.5570785, 0.0084677, -0.0019402, 0.0003303, + -0.0001759, 0.0000836, 0.0371323, 0.0241469, -0.0343753, + -0.1048525, -0.0086991, -0.3189347, 0.8614517, -0.3575239, + -0.6089449, 0.8781403, 0.3600879, 0.0020815, -0.0211037, + -0.0150194, 0.0688760, 0.0865612, -0.0699546, -0.3030232, + 0.5787286, 0.2951928, -0.4970305, -0.7283184, 0.9656736, + 0.3561557, -0.0028583, 0.0014392, -0.0007466, 0.0054638, + 0.0034090, -0.0163474, -0.0225590, 0.0215364, 0.0667691, + -0.1579232, -0.0621286, 0.1398206, 0.1818166, -0.2379489, + -0.2333172, 0.6685742, 0.4396392}, std::vector{7, 7}, std::vector{7, 6})})}, {102, SlaterTypeAtom( @@ -4587,59 +8492,100 @@ static const std::map k00heavy{ 2.155517, .876639, .629030}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {.1364676, .0393215, -.0115945, .0068190, -.0059169, - .0020751, -.0007375}, - {.8659139, -.4008501, .1853961, -.0992593, .0539525, - -.0211187, .0054285}, - {-.0031134, -.2573282, .1466151, -.0778695, .0370768, - -.0150525, .0033974}, - {.0033671, 1.2011636, -.6494591, .3463486, -.1719749, - .0689825, -.0162704}, - {-.0029063, .0814267, -.5448679, .3694243, -.2183128, - .0869743, -.0225073}, - {.0029562, -.0009850, .9474120, -.3135844, .1910351, - -.0711191, .0216897}, - {-.0025009, .0009497, .6084230, -1.4101384, .7352500, - -.3008970, .0656491}, - {-.0010589, .0004551, .0104448, .2551998, -1.1296356, - .5964934, -.1612179}, - {.0016598, -.0009204, -.0164162, 1.4783337, -.7084604, - .2770787, -.0569932}, - {.0003613, -.0000545, -.0033139, .0442524, 1.1710426, - -.4941868, .1376932}, - {-.0002233, .0000409, .0017452, -.0145965, .5735763, - -.7237010, .1795510}, - {.0000390, -.0000081, -.0002508, .0009991, .0082731, - .9613819, -.2353908}, - {-.0000218, .0000040, .0001437, -.0005337, -.0018701, - .3549266, -.2304471}, - {.0000054, -.0000010, -.0000346, .0001026, .0003172, - -.0028951, .6599199}, - {-.0000030, .0000005, .0000195, -.0000561, -.0001680, - .0014503, .4475546}}, + std::vector{ + .1364676, .8659139, -.0031134, .0033671, -.0029063, + .0029562, -.0025009, -.0010589, .0016598, .0003613, + -.0002233, .0000390, -.0000218, .0000054, -.0000030, + -.0047339, -.7415176, -.2578971, -.0362544, .0109512, + .0061198, -.0076054, -.0021857, .0003556, -.0001667, + .0000193, -.0000081, .0018034, .4329225, .4907430, + .1654909, -.0347585, .0171925, -.0043185, .0007127, + -.0001478, .0138844, .2484870, .6083247, -.0399880, + .2415370, .0028220, -.0003651, .0000742, .0393215, + -.4008501, -.2573282, 1.2011636, .0814267, -.0009850, + .0009497, .0004551, -.0009204, -.0000545, .0000409, + -.0000081, .0000040, -.0000010, .0000005, -.0016179, + -.3882385, -.2450315, .3229765, .6211588, -.2027213, + .4399591, .0382717, -.0049374, .0019065, -.0001964, + .0000809, -.0006550, -.2508932, -.3284640, -.0026462, + .6968628, .3946168, .0456965, -.0009084, .0003860, + -.0048541, -.1043918, -.2260613, .2544537, -.1315052, + .5692081, .3455787, .0857519, -.0115945, .1853961, + .1466151, -.6494591, -.5448679, .9474120, .6084230, + .0104448, -.0164162, -.0033139, .0017452, -.0002508, + .0001437, -.0000346, .0000195, .0005942, .2076598, + .1355469, -.1595406, -.4645107, .8342880, -.9826939, + 1.0841796, .0287858, -.0059307, .0004321, -.0001696, + .0003875, .1181715, .1662275, -.0351180, -.2878379, + -.6363817, .5336724, .7881967, .1169122, .0068190, + -.0992593, -.0778695, .3463486, .3694243, -.3135844, + -1.4101384, .2551998, 1.4783337, .0442524, -.0145965, + .0009991, -.0005337, .0001026, -.0000561, -.0001556, + -.1043629, -.0646260, .0821625, .2941388, -.0702979, + .7998145, -1.9981090, .9280226, .7294651, .0096390, + -.0022341, -.0059169, .0539525, .0370768, -.1719749, + -.2183128, .1910351, .7352500, -1.1296356, -.7084604, + 1.1710426, .5735763, .0082731, -.0018701, .0003172, + -.0001680, .0001003, .0373332, .0241938, -.0301668, + -.1030213, .0162568, -.3404168, .8579754, -.3513832, + -.6122229, .8727290, .3604510, .0020751, -.0211187, + -.0150525, .0689825, .0869743, -.0711191, -.3008970, + .5964934, .2770787, -.4941868, -.7237010, .9613819, + .3549266, -.0028951, .0014503, -.0007375, .0054285, + .0033974, -.0162704, -.0225073, .0216897, .0656491, + -.1612179, -.0569932, .1376932, .1795510, -.2353908, + -.2304471, .6599199, .4475546}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{96.397692, 55.002426, 49.802487, 35.839240, - 32.064262, 18.129395, 18.025153, - 12.950104, 7.458310, 5.783785, 2.597180, - 1.759335}, + 32.064262, 18.129395, 18.025153, 12.950104, + 7.458310, 5.783785, 2.597180, 1.759335}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {-.0047339, -.0016179, .0005942, -.0001556, .0001003}, - {-.7415176, -.3882385, .2076598, -.1043629, .0373332}, - {-.2578971, -.2450315, .1355469, -.0646260, .0241938}, - {-.0362544, .3229765, -.1595406, .0821625, -.0301668}, - {.0109512, .6211588, -.4645107, .2941388, -.1030213}, - {.0061198, -.2027213, .8342880, -.0702979, .0162568}, - {-.0076054, .4399591, -.9826939, .7998145, -.3404168}, - {-.0021857, .0382717, 1.0841796, -1.9981090, .8579754}, - {.0003556, -.0049374, .0287858, .9280226, -.3513832}, - {-.0001667, .0019065, -.0059307, .7294651, -.6122229}, - {.0000193, -.0001964, .0004321, .0096390, .8727290}, - {-.0000081, .0000809, -.0001696, -.0022341, .3604510}}, + std::vector{ + .1364676, .8659139, -.0031134, .0033671, -.0029063, + .0029562, -.0025009, -.0010589, .0016598, .0003613, + -.0002233, .0000390, -.0000218, .0000054, -.0000030, + -.0047339, -.7415176, -.2578971, -.0362544, .0109512, + .0061198, -.0076054, -.0021857, .0003556, -.0001667, + .0000193, -.0000081, .0018034, .4329225, .4907430, + .1654909, -.0347585, .0171925, -.0043185, .0007127, + -.0001478, .0138844, .2484870, .6083247, -.0399880, + .2415370, .0028220, -.0003651, .0000742, .0393215, + -.4008501, -.2573282, 1.2011636, .0814267, -.0009850, + .0009497, .0004551, -.0009204, -.0000545, .0000409, + -.0000081, .0000040, -.0000010, .0000005, -.0016179, + -.3882385, -.2450315, .3229765, .6211588, -.2027213, + .4399591, .0382717, -.0049374, .0019065, -.0001964, + .0000809, -.0006550, -.2508932, -.3284640, -.0026462, + .6968628, .3946168, .0456965, -.0009084, .0003860, + -.0048541, -.1043918, -.2260613, .2544537, -.1315052, + .5692081, .3455787, .0857519, -.0115945, .1853961, + .1466151, -.6494591, -.5448679, .9474120, .6084230, + .0104448, -.0164162, -.0033139, .0017452, -.0002508, + .0001437, -.0000346, .0000195, .0005942, .2076598, + .1355469, -.1595406, -.4645107, .8342880, -.9826939, + 1.0841796, .0287858, -.0059307, .0004321, -.0001696, + .0003875, .1181715, .1662275, -.0351180, -.2878379, + -.6363817, .5336724, .7881967, .1169122, .0068190, + -.0992593, -.0778695, .3463486, .3694243, -.3135844, + -1.4101384, .2551998, 1.4783337, .0442524, -.0145965, + .0009991, -.0005337, .0001026, -.0000561, -.0001556, + -.1043629, -.0646260, .0821625, .2941388, -.0702979, + .7998145, -1.9981090, .9280226, .7294651, .0096390, + -.0022341, -.0059169, .0539525, .0370768, -.1719749, + -.2183128, .1910351, .7352500, -1.1296356, -.7084604, + 1.1710426, .5735763, .0082731, -.0018701, .0003172, + -.0001680, .0001003, .0373332, .0241938, -.0301668, + -.1030213, .0162568, -.3404168, .8579754, -.3513832, + -.6122229, .8727290, .3604510, .0020751, -.0211187, + -.0150525, .0689825, .0869743, -.0711191, -.3008970, + .5964934, .2770787, -.4941868, -.7237010, .9613819, + .3549266, -.0028951, .0014503, -.0007375, .0054285, + .0033974, -.0162704, -.0225073, .0216897, .0656491, + -.1612179, -.0569932, .1376932, .1795510, -.2353908, + -.2304471, .6599199, .4475546}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( @@ -4648,28 +8594,96 @@ static const std::map k00heavy{ 16.602324, 13.180192, 9.669792, 6.431985, 4.179803}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector>{ - {.0018034, -.0006550, .0003875}, - {.4329225, -.2508932, .1181715}, - {.4907430, -.3284640, .1662275}, - {.1654909, -.0026462, -.0351180}, - {-.0347585, .6968628, -.2878379}, - {.0171925, .3946168, -.6363817}, - {-.0043185, .0456965, .5336724}, - {.0007127, -.0009084, .7881967}, - {-.0001478, .0003860, .1169122}}, + std::vector{ + .1364676, .8659139, -.0031134, .0033671, -.0029063, + .0029562, -.0025009, -.0010589, .0016598, .0003613, + -.0002233, .0000390, -.0000218, .0000054, -.0000030, + -.0047339, -.7415176, -.2578971, -.0362544, .0109512, + .0061198, -.0076054, -.0021857, .0003556, -.0001667, + .0000193, -.0000081, .0018034, .4329225, .4907430, + .1654909, -.0347585, .0171925, -.0043185, .0007127, + -.0001478, .0138844, .2484870, .6083247, -.0399880, + .2415370, .0028220, -.0003651, .0000742, .0393215, + -.4008501, -.2573282, 1.2011636, .0814267, -.0009850, + .0009497, .0004551, -.0009204, -.0000545, .0000409, + -.0000081, .0000040, -.0000010, .0000005, -.0016179, + -.3882385, -.2450315, .3229765, .6211588, -.2027213, + .4399591, .0382717, -.0049374, .0019065, -.0001964, + .0000809, -.0006550, -.2508932, -.3284640, -.0026462, + .6968628, .3946168, .0456965, -.0009084, .0003860, + -.0048541, -.1043918, -.2260613, .2544537, -.1315052, + .5692081, .3455787, .0857519, -.0115945, .1853961, + .1466151, -.6494591, -.5448679, .9474120, .6084230, + .0104448, -.0164162, -.0033139, .0017452, -.0002508, + .0001437, -.0000346, .0000195, .0005942, .2076598, + .1355469, -.1595406, -.4645107, .8342880, -.9826939, + 1.0841796, .0287858, -.0059307, .0004321, -.0001696, + .0003875, .1181715, .1662275, -.0351180, -.2878379, + -.6363817, .5336724, .7881967, .1169122, .0068190, + -.0992593, -.0778695, .3463486, .3694243, -.3135844, + -1.4101384, .2551998, 1.4783337, .0442524, -.0145965, + .0009991, -.0005337, .0001026, -.0000561, -.0001556, + -.1043629, -.0646260, .0821625, .2941388, -.0702979, + .7998145, -1.9981090, .9280226, .7294651, .0096390, + -.0022341, -.0059169, .0539525, .0370768, -.1719749, + -.2183128, .1910351, .7352500, -1.1296356, -.7084604, + 1.1710426, .5735763, .0082731, -.0018701, .0003172, + -.0001680, .0001003, .0373332, .0241938, -.0301668, + -.1030213, .0162568, -.3404168, .8579754, -.3513832, + -.6122229, .8727290, .3604510, .0020751, -.0211187, + -.0150525, .0689825, .0869743, -.0711191, -.3008970, + .5964934, .2770787, -.4941868, -.7237010, .9613819, + .3549266, -.0028951, .0014503, -.0007375, .0054285, + .0033974, -.0162704, -.0225073, .0216897, .0656491, + -.1612179, -.0569932, .1376932, .1795510, -.2353908, + -.2304471, .6599199, .4475546}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, std::vector{37.081617, 23.121378, 15.134123, 10.033310, 10.032716, 5.628460, 3.475147, 2.163825}, std::vector{4, 4, 4, 5, 4, 4, 4, 4}, - std::vector>{{.0138844, -.0048541}, - {.2484870, -.1043918}, - {.6083247, -.2260613}, - {-.0399880, .2544537}, - {.2415370, -.1315052}, - {.0028220, .5692081}, - {-.0003651, .3455787}, - {.0000742, .0857519}}, + std::vector{ + .1364676, .8659139, -.0031134, .0033671, -.0029063, + .0029562, -.0025009, -.0010589, .0016598, .0003613, + -.0002233, .0000390, -.0000218, .0000054, -.0000030, + -.0047339, -.7415176, -.2578971, -.0362544, .0109512, + .0061198, -.0076054, -.0021857, .0003556, -.0001667, + .0000193, -.0000081, .0018034, .4329225, .4907430, + .1654909, -.0347585, .0171925, -.0043185, .0007127, + -.0001478, .0138844, .2484870, .6083247, -.0399880, + .2415370, .0028220, -.0003651, .0000742, .0393215, + -.4008501, -.2573282, 1.2011636, .0814267, -.0009850, + .0009497, .0004551, -.0009204, -.0000545, .0000409, + -.0000081, .0000040, -.0000010, .0000005, -.0016179, + -.3882385, -.2450315, .3229765, .6211588, -.2027213, + .4399591, .0382717, -.0049374, .0019065, -.0001964, + .0000809, -.0006550, -.2508932, -.3284640, -.0026462, + .6968628, .3946168, .0456965, -.0009084, .0003860, + -.0048541, -.1043918, -.2260613, .2544537, -.1315052, + .5692081, .3455787, .0857519, -.0115945, .1853961, + .1466151, -.6494591, -.5448679, .9474120, .6084230, + .0104448, -.0164162, -.0033139, .0017452, -.0002508, + .0001437, -.0000346, .0000195, .0005942, .2076598, + .1355469, -.1595406, -.4645107, .8342880, -.9826939, + 1.0841796, .0287858, -.0059307, .0004321, -.0001696, + .0003875, .1181715, .1662275, -.0351180, -.2878379, + -.6363817, .5336724, .7881967, .1169122, .0068190, + -.0992593, -.0778695, .3463486, .3694243, -.3135844, + -1.4101384, .2551998, 1.4783337, .0442524, -.0145965, + .0009991, -.0005337, .0001026, -.0000561, -.0001556, + -.1043629, -.0646260, .0821625, .2941388, -.0702979, + .7998145, -1.9981090, .9280226, .7294651, .0096390, + -.0022341, -.0059169, .0539525, .0370768, -.1719749, + -.2183128, .1910351, .7352500, -1.1296356, -.7084604, + 1.1710426, .5735763, .0082731, -.0018701, .0003172, + -.0001680, .0001003, .0373332, .0241938, -.0301668, + -.1030213, .0162568, -.3404168, .8579754, -.3513832, + -.6122229, .8727290, .3604510, .0020751, -.0211187, + -.0150525, .0689825, .0869743, -.0711191, -.3008970, + .5964934, .2770787, -.4941868, -.7237010, .9613819, + .3549266, -.0028951, .0014503, -.0007375, .0054285, + .0033974, -.0162704, -.0225073, .0216897, .0656491, + -.1612179, -.0569932, .1376932, .1795510, -.2353908, + -.2304471, .6599199, .4475546}, std::vector{7, 7}, std::vector{7, 7})})}}; diff --git a/include/integratorxx/atomic_densities/k99l_anion.cpp b/include/integratorxx/atomic_densities/k99l_anion.cpp index 057b94e..8d6075a 100644 --- a/include/integratorxx/atomic_densities/k99l_anion.cpp +++ b/include/integratorxx/atomic_densities/k99l_anion.cpp @@ -2,27 +2,23 @@ #include static const std::map k99l_anion{ {1, - SlaterTypeAtom(1, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for H - * - * Etot=-0.487929734 Ekin=0.487929734 - */ - SlaterTypeAtomicShell( - 0, - std::vector{3.461036, 1.704290, 1.047762, - 0.626983, 0.392736, 0.304047}, - std::vector{2, 1, 1, 1, 1, 1}, - std::vector>{ - {0.0005803}, - {0.0754088}, - {0.2438040}, - {0.3476471}, - {0.3357298}, - {0.0741188}}, - std::vector{1}, std::vector{1})})}, + SlaterTypeAtom( + 1, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for H + * + * Etot=-0.487929734 Ekin=0.487929734 + */ + SlaterTypeAtomicShell( + 0, + std::vector{3.461036, 1.704290, 1.047762, 0.626983, + 0.392736, 0.304047}, + std::vector{2, 1, 1, 1, 1, 1}, + std::vector{0.0005803, 0.0754088, 0.2438040, 0.3476471, + 0.3357298, 0.0741188}, + std::vector{1}, std::vector{1})})}, {2, SlaterTypeAtom(2, std::vector{})}, {3, SlaterTypeAtom( @@ -40,15 +36,11 @@ static const std::map k99l_anion{ 1.431054, 0.712248, 0.325496, 0.246090, 0.170515}, std::vector{1, 1, 1, 1, 1, 2, 1, 2, 1}, - std::vector>{{0.0013502, 0.0001816}, - {-0.0530207, -0.0043493}, - {-0.1534049, -0.0298684}, - {-0.8060139, -0.0112505}, - {-0.0043575, -0.2120289}, - {0.0002544, 0.1374335}, - {-0.0001533, 0.7291380}, - {0.0001577, 0.1614524}, - {-0.0001454, 0.0987841}}, + std::vector{ + 0.0013502, -0.0530207, -0.1534049, -0.8060139, -0.0043575, + 0.0002544, -0.0001533, 0.0001577, -0.0001454, 0.0001816, + -0.0043493, -0.0298684, -0.0112505, -0.2120289, 0.1374335, + 0.7291380, 0.1614524, 0.0987841}, std::vector{1, 1}, std::vector{1, 1})})}, {4, SlaterTypeAtom(4, std::vector{})}, {5, @@ -67,29 +59,26 @@ static const std::map k99l_anion{ 2.377138, 2.095029, 0.942132, 0.623905, 0.230077}, std::vector{2, 1, 2, 1, 1, 2, 1, 1, 1}, - std::vector>{{0.0005772, -0.0001176}, - {0.2253930, 0.0135701}, - {0.1429940, 0.0352836}, - {0.6591629, -0.2012845}, - {-0.0000833, -0.4143896}, - {0.0010341, 0.0986559}, - {0.0003328, 0.8873742}, - {0.0001253, 0.3004764}, - {0.0000050, 0.0017500}}, + std::vector{ + 0.0005772, 0.2253930, 0.1429940, 0.6591629, -0.0000833, + 0.0010341, 0.0003328, 0.0001253, 0.0000050, 0.0000408, + 0.0059618, -0.0527056, 0.2926410, 0.3761995, 0.3436074, + 0.1755626, 0.0120746, -0.0001176, 0.0135701, 0.0352836, + -0.2012845, -0.4143896, 0.0986559, 0.8873742, 0.3004764, + 0.0017500}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, std::vector{12.230333, 5.660905, 2.245340, 1.755314, 1.007474, 0.593488, 0.353591, 0.230077}, std::vector{3, 2, 3, 2, 2, 2, 2, 2}, - std::vector>{{0.0000408}, - {0.0059618}, - {-0.0527056}, - {0.2926410}, - {0.3761995}, - {0.3436074}, - {0.1755626}, - {0.0120746}}, + std::vector{ + 0.0005772, 0.2253930, 0.1429940, 0.6591629, -0.0000833, + 0.0010341, 0.0003328, 0.0001253, 0.0000050, 0.0000408, + 0.0059618, -0.0527056, 0.2926410, 0.3761995, 0.3436074, + 0.1755626, 0.0120746, -0.0001176, 0.0135701, 0.0352836, + -0.2012845, -0.4143896, 0.0986559, 0.8873742, 0.3004764, + 0.0017500}, std::vector{2}, std::vector{0})})}, {6, SlaterTypeAtom( @@ -107,29 +96,26 @@ static const std::map k99l_anion{ 3.263494, 2.347924, 1.219231, 0.842734, 0.392560}, std::vector{2, 1, 2, 1, 1, 2, 1, 1, 1}, - std::vector>{{-0.0005423, -0.0001251}, - {-0.2314477, 0.0128461}, - {-0.1507135, 0.0309079}, - {-0.6430904, -0.1919809}, - {-0.0022351, -0.3898360}, - {-0.0014913, 0.0663604}, - {-0.0001203, 0.7370742}, - {-0.0003117, 0.4387447}, - {0.0000043, 0.0022083}}, + std::vector{ + -0.0005423, -0.2314477, -0.1507135, -0.6430904, -0.0022351, + -0.0014913, -0.0001203, -0.0003117, 0.0000043, 0.0000477, + 0.0062055, -0.0768275, 0.3788502, 0.3930492, 0.3014878, + 0.1173838, 0.0051184, -0.0001251, 0.0128461, 0.0309079, + -0.1919809, -0.3898360, 0.0663604, 0.7370742, 0.4387447, + 0.0022083}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, std::vector{14.841621, 6.932628, 2.773007, 2.199863, 1.282317, 0.793656, 0.523330, 0.392560}, std::vector{3, 2, 3, 2, 2, 2, 2, 2}, - std::vector>{{0.0000477}, - {0.0062055}, - {-0.0768275}, - {0.3788502}, - {0.3930492}, - {0.3014878}, - {0.1173838}, - {0.0051184}}, + std::vector{ + -0.0005423, -0.2314477, -0.1507135, -0.6430904, -0.0022351, + -0.0014913, -0.0001203, -0.0003117, 0.0000043, 0.0000477, + 0.0062055, -0.0768275, 0.3788502, 0.3930492, 0.3014878, + 0.1173838, 0.0051184, -0.0001251, 0.0128461, 0.0309079, + -0.1919809, -0.3898360, 0.0663604, 0.7370742, 0.4387447, + 0.0022083}, std::vector{3}, std::vector{0})})}, {7, SlaterTypeAtom( @@ -147,29 +133,26 @@ static const std::map k99l_anion{ 4.082589, 2.595892, 1.388357, 0.965463, 0.432913}, std::vector{2, 1, 2, 1, 1, 2, 1, 1, 1}, - std::vector>{{-0.0005078, -0.0001243}, - {-0.2080903, 0.0148869}, - {-0.1346853, 0.0297488}, - {-0.6711541, -0.1833422}, - {-0.0109793, -0.3856396}, - {-0.0014067, 0.1068689}, - {-0.0001516, 0.8429430}, - {-0.0002992, 0.2729199}, - {0.0000010, 0.0015565}}, + std::vector{ + -0.0005078, -0.2080903, -0.1346853, -0.6711541, -0.0109793, + -0.0014067, -0.0001516, -0.0002992, 0.0000010, 0.0000491, + 0.0056587, -0.1054546, 0.4612442, 0.3948250, 0.2779229, + 0.0979146, 0.0022926, -0.0001243, 0.0148869, 0.0297488, + -0.1833422, -0.3856396, 0.1068689, 0.8429430, 0.2729199, + 0.0015565}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, std::vector{17.323397, 8.244327, 3.261863, 2.599742, 1.481225, 0.888860, 0.570116, 0.432913}, std::vector{3, 2, 3, 2, 2, 2, 2, 2}, - std::vector>{{0.0000491}, - {0.0056587}, - {-0.1054546}, - {0.4612442}, - {0.3948250}, - {0.2779229}, - {0.0979146}, - {0.0022926}}, + std::vector{ + -0.0005078, -0.2080903, -0.1346853, -0.6711541, -0.0109793, + -0.0014067, -0.0001516, -0.0002992, 0.0000010, 0.0000491, + 0.0056587, -0.1054546, 0.4612442, 0.3948250, 0.2779229, + 0.0979146, 0.0022926, -0.0001243, 0.0148869, 0.0297488, + -0.1833422, -0.3856396, 0.1068689, 0.8429430, 0.2729199, + 0.0015565}, std::vector{3}, std::vector{1})})}, {8, SlaterTypeAtom( @@ -187,29 +170,26 @@ static const std::map k99l_anion{ 4.924651, 2.933290, 1.571277, 1.086933, 0.509457}, std::vector{2, 1, 2, 1, 1, 2, 1, 1, 1}, - std::vector>{{-0.0004660, -0.0001224}, - {-0.1969044, 0.0136299}, - {-0.1272168, 0.0260227}, - {-0.6798388, -0.1631544}, - {-0.0195203, -0.3892215}, - {-0.0016231, 0.1399950}, - {-0.0001018, 0.8737968}, - {-0.0003173, 0.1945784}, - {0.0000043, 0.0012193}}, + std::vector{ + -0.0004660, -0.1969044, -0.1272168, -0.6798388, -0.0195203, + -0.0016231, -0.0001018, -0.0003173, 0.0000043, 0.0000688, + 0.0043545, -0.0786626, 0.3879735, 0.3724017, 0.3025918, + 0.1405451, 0.0085623, -0.0001224, 0.0136299, 0.0260227, + -0.1631544, -0.3892215, 0.1399950, 0.8737968, 0.1945784, + 0.0012193}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, std::vector{18.936558, 9.868234, 4.069436, 3.277663, 1.941449, 1.183916, 0.739250, 0.509457}, std::vector{3, 2, 3, 2, 2, 2, 2, 2}, - std::vector>{{0.0000688}, - {0.0043545}, - {-0.0786626}, - {0.3879735}, - {0.3724017}, - {0.3025918}, - {0.1405451}, - {0.0085623}}, + std::vector{ + -0.0004660, -0.1969044, -0.1272168, -0.6798388, -0.0195203, + -0.0016231, -0.0001018, -0.0003173, 0.0000043, 0.0000688, + 0.0043545, -0.0786626, 0.3879735, 0.3724017, 0.3025918, + 0.1405451, 0.0085623, -0.0001224, 0.0136299, 0.0260227, + -0.1631544, -0.3892215, 0.1399950, 0.8737968, 0.1945784, + 0.0012193}, std::vector{3}, std::vector{2})})}, {9, SlaterTypeAtom( @@ -227,29 +207,26 @@ static const std::map k99l_anion{ 5.581766, 3.381103, 1.822975, 1.273691, 0.601642}, std::vector{2, 1, 2, 1, 1, 2, 1, 1, 1}, - std::vector>{{-0.0004533, -0.0001162}, - {-0.1771801, 0.0165729}, - {-0.1147043, 0.0264193}, - {-0.7054388, -0.1725638}, - {-0.0240787, -0.3974454}, - {-0.0016901, 0.1299886}, - {-0.0002417, 0.8655486}, - {-0.0003235, 0.2209765}, - {0.0000010, 0.0013423}}, + std::vector{ + -0.0004533, -0.1771801, -0.1147043, -0.7054388, -0.0240787, + -0.0016901, -0.0002417, -0.0003235, 0.0000010, 0.0000591, + 0.0041123, -0.0953385, 0.4339485, 0.3711336, 0.2848333, + 0.1279481, 0.0077227, -0.0001162, 0.0165729, 0.0264193, + -0.1725638, -0.3974454, 0.1299886, 0.8655486, 0.2209765, + 0.0013423}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, std::vector{21.725428, 11.133649, 4.578593, 3.691125, 2.175263, 1.339077, 0.854546, 0.601642}, std::vector{3, 2, 3, 2, 2, 2, 2, 2}, - std::vector>{{0.0000591}, - {0.0041123}, - {-0.0953385}, - {0.4339485}, - {0.3711336}, - {0.2848333}, - {0.1279481}, - {0.0077227}}, + std::vector{ + -0.0004533, -0.1771801, -0.1147043, -0.7054388, -0.0240787, + -0.0016901, -0.0002417, -0.0003235, 0.0000010, 0.0000591, + 0.0041123, -0.0953385, 0.4339485, 0.3711336, 0.2848333, + 0.1279481, 0.0077227, -0.0001162, 0.0165729, 0.0264193, + -0.1725638, -0.3974454, 0.1299886, 0.8655486, 0.2209765, + 0.0013423}, std::vector{3}, std::vector{3})})}, {10, SlaterTypeAtom(10, std::vector{})}, {11, @@ -270,35 +247,32 @@ static const std::map k99l_anion{ 1.193509, 0.391524, 0.278296, 0.163409}, std::vector{2, 1, 2, 1, 1, 2, 1, 1, 1, 2, 1}, - std::vector>{ - {-0.0004508, -0.0001007, 0.0000113}, - {-0.1704241, 0.0302092, -0.0027062}, - {-0.1142421, 0.0363231, -0.0033864}, - {-0.7205942, -0.2555745, 0.0233291}, - {-0.0151250, -0.5003298, 0.0538025}, - {-0.0015844, -0.0165269, -0.0090077}, - {-0.0010215, 1.3397395, -0.0732966}, - {0.0000259, 0.0035027, -0.3143869}, - {-0.0000053, -0.0002299, 0.7793485}, - {0.0000069, 0.0002262, 0.2695675}, - {-0.0000052, -0.0001631, 0.1628299}}, + std::vector{ + -0.0004508, -0.1704241, -0.1142421, -0.7205942, -0.0151250, + -0.0015844, -0.0010215, 0.0000259, -0.0000053, 0.0000069, + -0.0000052, 0.0000391, 0.0041805, -0.1404590, 0.5696933, + 0.4801164, 0.1530404, 0.0012768, 0.0000245, -0.0001007, + 0.0302092, 0.0363231, -0.2555745, -0.5003298, -0.0165269, + 1.3397395, 0.0035027, -0.0002299, 0.0002262, -0.0001631, + 0.0000113, -0.0027062, -0.0033864, 0.0233291, 0.0538025, + -0.0090077, -0.0732966, -0.3143869, 0.7793485, 0.2695675, + 0.1628299}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, - std::vector{ - 30.043629, - 13.641469, 5.586447, 4.513905, 2.629663, 1.869157, - 0.632847, 0.163409}, + std::vector{30.043629, 13.641469, 5.586447, 4.513905, + 2.629663, 1.869157, 0.632847, 0.163409}, std::vector{3, 2, 3, 2, 2, 2, 2, 2}, - std::vector>{ - {0.0000391}, - {0.0041805}, - {-0.1404590}, - {0.5696933}, - {0.4801164}, - {0.1530404}, - {0.0012768}, - {0.0000245}}, + std::vector{ + -0.0004508, -0.1704241, -0.1142421, -0.7205942, -0.0151250, + -0.0015844, -0.0010215, 0.0000259, -0.0000053, 0.0000069, + -0.0000052, 0.0000391, 0.0041805, -0.1404590, 0.5696933, + 0.4801164, 0.1530404, 0.0012768, 0.0000245, -0.0001007, + 0.0302092, 0.0363231, -0.2555745, -0.5003298, -0.0165269, + 1.3397395, 0.0035027, -0.0002299, 0.0002262, -0.0001631, + 0.0000113, -0.0027062, -0.0033864, 0.0233291, 0.0538025, + -0.0090077, -0.0732966, -0.3143869, 0.7793485, 0.2695675, + 0.1628299}, std::vector{3}, std::vector{3})})}, {12, SlaterTypeAtom(12, std::vector{})}, {13, @@ -319,40 +293,37 @@ static const std::map k99l_anion{ 2.087410, 0.811882, 0.524197, 0.200917}, std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1, 1}, - std::vector>{ - {-0.0005862, -0.0001532, 0.0000359}, - {-0.2745534, 0.0179503, 0.0004280}, - {-0.1936497, 0.0252617, -0.0016231}, - {0.3281195, 0.1929742, -0.0113958}, - {-0.8498816, -0.5672029, 0.1869008}, - {0.0026152, 0.3768408, 0.0277493}, - {-0.0014977, 0.7095238, 0.0122557}, - {0.0003879, 0.0306829, -0.9429818}, - {-0.0000525, -0.0008124, 1.1632146}, - {0.0000287, 0.0005450, 0.2733734}, - {-0.0000032, -0.0000422, 0.0024096}}, + std::vector{ + -0.0005862, -0.2745534, -0.1936497, 0.3281195, -0.8498816, + 0.0026152, -0.0014977, 0.0003879, -0.0000525, 0.0000287, + -0.0000032, -0.0000463, -0.0044618, 0.1384590, 0.0994466, + 0.4739996, -0.2294286, 0.5686738, 0.0010362, -0.0000047, + 0.0000596, -0.0000031, -0.0001532, 0.0179503, 0.0252617, + 0.1929742, -0.5672029, 0.3768408, 0.7095238, 0.0306829, + -0.0008124, 0.0005450, -0.0000422, 0.0000070, 0.0006386, + -0.0202861, -0.0172449, -0.0580203, 0.0051942, -0.1354115, + 0.3306397, 0.4862200, 0.3060346, 0.0249529, 0.0000359, + 0.0004280, -0.0016231, -0.0113958, 0.1869008, 0.0277493, + 0.0122557, -0.9429818, 1.1632146, 0.2733734, 0.0024096}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, - std::vector{ - 35.478457, - 15.221279, 9.147023, 7.667927, 4.286887, 2.732141, - 2.504351, 1.009121, - 0.590791, 0.334303, - 0.200917}, + std::vector{35.478457, 15.221279, 9.147023, 7.667927, + 4.286887, 2.732141, 2.504351, 1.009121, + 0.590791, 0.334303, 0.200917}, std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2, 2}, - std::vector>{ - {-0.0000463, 0.0000070}, - {-0.0044618, 0.0006386}, - {0.1384590, -0.0202861}, - {0.0994466, -0.0172449}, - {0.4739996, -0.0580203}, - {-0.2294286, 0.0051942}, - {0.5686738, -0.1354115}, - {0.0010362, 0.3306397}, - {-0.0000047, 0.4862200}, - {0.0000596, 0.3060346}, - {-0.0000031, 0.0249529}}, + std::vector{ + -0.0005862, -0.2745534, -0.1936497, 0.3281195, -0.8498816, + 0.0026152, -0.0014977, 0.0003879, -0.0000525, 0.0000287, + -0.0000032, -0.0000463, -0.0044618, 0.1384590, 0.0994466, + 0.4739996, -0.2294286, 0.5686738, 0.0010362, -0.0000047, + 0.0000596, -0.0000031, -0.0001532, 0.0179503, 0.0252617, + 0.1929742, -0.5672029, 0.3768408, 0.7095238, 0.0306829, + -0.0008124, 0.0005450, -0.0000422, 0.0000070, 0.0006386, + -0.0202861, -0.0172449, -0.0580203, 0.0051942, -0.1354115, + 0.3306397, 0.4862200, 0.3060346, 0.0249529, 0.0000359, + 0.0004280, -0.0016231, -0.0113958, 0.1869008, 0.0277493, + 0.0122557, -0.9429818, 1.1632146, 0.2733734, 0.0024096}, std::vector{3, 2}, std::vector{3, 0})})}, {14, SlaterTypeAtom( @@ -373,40 +344,37 @@ static const std::map k99l_anion{ 0.720996, 0.351588}, std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1, 1}, - std::vector>{ - {-0.0005203, -0.0001399, 0.0000377}, - {-0.2524369, 0.0201415, 0.0018499}, - {-0.1770929, 0.0259300, -0.0003553}, - {0.3352238, 0.1782044, 0.0002560}, - {-0.8924653, -0.5717747, 0.2240457}, - {0.0030277, 0.3405770, 0.0840205}, - {-0.0019611, 0.7307786, 0.0130346}, - {0.0006791, 0.0494446, -1.1052918}, - {-0.0000922, -0.0006235, 0.9374986}, - {0.0000595, 0.0008560, 0.5429274}, - {-0.0000069, -0.0000617, 0.0040359}}, + std::vector{ + -0.0005203, -0.2524369, -0.1770929, 0.3352238, -0.8924653, + 0.0030277, -0.0019611, 0.0006791, -0.0000922, 0.0000595, + -0.0000069, -0.0000505, -0.0041598, 0.1334780, 0.0858841, + 0.4492469, -0.1889698, 0.5666789, 0.0015587, -0.0002711, + 0.0001005, -0.0000326, -0.0001399, 0.0201415, 0.0259300, + 0.1782044, -0.5717747, 0.3405770, 0.7307786, 0.0494446, + -0.0006235, 0.0008560, -0.0000617, 0.0000094, 0.0007747, + -0.0258912, -0.0204900, -0.0733688, -0.0130529, -0.1668297, + 0.3874979, 0.4861129, 0.2499434, 0.0152949, 0.0000377, + 0.0018499, -0.0003553, 0.0002560, 0.2240457, 0.0840205, + 0.0130346, -1.1052918, 0.9374986, 0.5429274, 0.0040359}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, - std::vector{ - 37.700775, - 16.610892, 9.943042, 8.449657, 4.852901, 3.316241, - 3.064639, 1.259502, - 0.787892, 0.501857, - 0.351588}, + std::vector{37.700775, 16.610892, 9.943042, 8.449657, + 4.852901, 3.316241, 3.064639, 1.259502, + 0.787892, 0.501857, 0.351588}, std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2, 2}, - std::vector>{ - {-0.0000505, 0.0000094}, - {-0.0041598, 0.0007747}, - {0.1334780, -0.0258912}, - {0.0858841, -0.0204900}, - {0.4492469, -0.0733688}, - {-0.1889698, -0.0130529}, - {0.5666789, -0.1668297}, - {0.0015587, 0.3874979}, - {-0.0002711, 0.4861129}, - {0.0001005, 0.2499434}, - {-0.0000326, 0.0152949}}, + std::vector{ + -0.0005203, -0.2524369, -0.1770929, 0.3352238, -0.8924653, + 0.0030277, -0.0019611, 0.0006791, -0.0000922, 0.0000595, + -0.0000069, -0.0000505, -0.0041598, 0.1334780, 0.0858841, + 0.4492469, -0.1889698, 0.5666789, 0.0015587, -0.0002711, + 0.0001005, -0.0000326, -0.0001399, 0.0201415, 0.0259300, + 0.1782044, -0.5717747, 0.3405770, 0.7307786, 0.0494446, + -0.0006235, 0.0008560, -0.0000617, 0.0000094, 0.0007747, + -0.0258912, -0.0204900, -0.0733688, -0.0130529, -0.1668297, + 0.3874979, 0.4861129, 0.2499434, 0.0152949, 0.0000377, + 0.0018499, -0.0003553, 0.0002560, 0.2240457, 0.0840205, + 0.0130346, -1.1052918, 0.9374986, 0.5429274, 0.0040359}, std::vector{3, 3}, std::vector{3, 0})})}, {15, SlaterTypeAtom( @@ -426,39 +394,37 @@ static const std::map k99l_anion{ 0.851087, 0.392984}, std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1, 1}, - std::vector>{ - {-0.0004062, -0.0001141, 0.0000350}, - {-0.2376169, 0.0252154, 0.0040189}, - {-0.1626515, 0.0290864, 0.0014586}, - {0.3146943, 0.1588878, 0.0147221}, - {-0.9009474, -0.5703849, 0.2302141}, - {0.0018557, 0.3484053, 0.1347913}, - {-0.0018915, 0.7156330, -0.0668189}, - {0.0007658, 0.0557135, -1.1875647}, - {-0.0000962, 0.0000245, 1.0023276}, - {0.0000631, 0.0008353, 0.5477627}, - {-0.0000062, -0.0000317, 0.0043351}}, + std::vector{ + -0.0004062, -0.2376169, -0.1626515, 0.3146943, -0.9009474, + 0.0018557, -0.0018915, 0.0007658, -0.0000962, 0.0000631, + -0.0000062, -0.0000494, -0.0040312, 0.1317716, 0.0712995, + 0.5023535, -0.1722291, 0.5077528, 0.0018818, 0.0002122, + 0.0002116, -0.0000014, -0.0001141, 0.0252154, 0.0290864, + 0.1588878, -0.5703849, 0.3484053, 0.7156330, 0.0557135, + 0.0000245, 0.0008353, -0.0000317, 0.0000117, 0.0008909, + -0.0307934, -0.0227698, -0.0656931, 0.0316790, -0.2621823, + 0.3662968, 0.4974518, 0.2886559, 0.0210666, 0.0000350, + 0.0040189, 0.0014586, 0.0147221, 0.2302141, 0.1347913, + -0.0668189, -1.1875647, 1.0023276, 0.5477627, 0.0043351}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, - std::vector{ - 40.124946, 17.826226, - 10.634247, 9.184590, 5.316114, 3.626602, 3.365483, - 1.602892, 0.997613, - 0.605218, 0.392984}, + std::vector{40.124946, 17.826226, 10.634247, 9.184590, + 5.316114, 3.626602, 3.365483, 1.602892, + 0.997613, 0.605218, 0.392984}, std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2, 2}, - std::vector>{ - {-0.0000494, 0.0000117}, - {-0.0040312, 0.0008909}, - {0.1317716, -0.0307934}, - {0.0712995, -0.0227698}, - {0.5023535, -0.0656931}, - {-0.1722291, 0.0316790}, - {0.5077528, -0.2621823}, - {0.0018818, 0.3662968}, - {0.0002122, 0.4974518}, - {0.0002116, 0.2886559}, - {-0.0000014, 0.0210666}}, + std::vector{ + -0.0004062, -0.2376169, -0.1626515, 0.3146943, -0.9009474, + 0.0018557, -0.0018915, 0.0007658, -0.0000962, 0.0000631, + -0.0000062, -0.0000494, -0.0040312, 0.1317716, 0.0712995, + 0.5023535, -0.1722291, 0.5077528, 0.0018818, 0.0002122, + 0.0002116, -0.0000014, -0.0001141, 0.0252154, 0.0290864, + 0.1588878, -0.5703849, 0.3484053, 0.7156330, 0.0557135, + 0.0000245, 0.0008353, -0.0000317, 0.0000117, 0.0008909, + -0.0307934, -0.0227698, -0.0656931, 0.0316790, -0.2621823, + 0.3662968, 0.4974518, 0.2886559, 0.0210666, 0.0000350, + 0.0040189, 0.0014586, 0.0147221, 0.2302141, 0.1347913, + -0.0668189, -1.1875647, 1.0023276, 0.5477627, 0.0043351}, std::vector{3, 3}, std::vector{3, 1})})}, {16, SlaterTypeAtom( @@ -478,39 +444,37 @@ static const std::map k99l_anion{ 1.005833, 0.464283}, std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1, 1}, - std::vector>{ - {-0.0004058, -0.0001090, 0.0000369}, - {-0.2315967, 0.0315749, 0.0016898}, - {-0.1581716, 0.0338849, -0.0006143}, - {0.2896646, 0.1543413, 0.0087481}, - {-0.8878870, -0.5744032, 0.2140579}, - {-0.0000242, 0.5464703, 0.1463124}, - {-0.0007542, 0.5390136, -0.2664403}, - {0.0003471, 0.0269750, -1.0871038}, - {-0.0000039, 0.0023661, 0.9431339}, - {0.0000188, 0.0002613, 0.6835730}, - {-0.0000007, 0.0000458, 0.0052762}}, + std::vector{ + -0.0004058, -0.2315967, -0.1581716, 0.2896646, -0.8878870, + -0.0000242, -0.0007542, 0.0003471, -0.0000039, 0.0000188, + -0.0000007, -0.0000545, -0.0036483, 0.1263526, 0.0638382, + 0.5608588, -0.1521249, 0.4386121, 0.0020050, 0.0006668, + 0.0003443, 0.0000226, -0.0001090, 0.0315749, 0.0338849, + 0.1543413, -0.5744032, 0.5464703, 0.5390136, 0.0269750, + 0.0023661, 0.0002613, 0.0000458, 0.0000145, 0.0009063, + -0.0334683, -0.0242805, -0.0623559, 0.0883727, -0.3493597, + 0.3929020, 0.4980531, 0.2767924, 0.0193340, 0.0000369, + 0.0016898, -0.0006143, 0.0087481, 0.2140579, 0.1463124, + -0.2664403, -1.0871038, 0.9431339, 0.6835730, 0.0052762}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, - std::vector{ - 42.238912, 19.367238, - 11.466335, 9.996813, 5.755231, 3.903857, 3.629279, - 1.858377, 1.154252, - 0.704989, 0.464283}, + std::vector{42.238912, 19.367238, 11.466335, 9.996813, + 5.755231, 3.903857, 3.629279, 1.858377, + 1.154252, 0.704989, 0.464283}, std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2, 2}, - std::vector>{ - {-0.0000545, 0.0000145}, - {-0.0036483, 0.0009063}, - {0.1263526, -0.0334683}, - {0.0638382, -0.0242805}, - {0.5608588, -0.0623559}, - {-0.1521249, 0.0883727}, - {0.4386121, -0.3493597}, - {0.0020050, 0.3929020}, - {0.0006668, 0.4980531}, - {0.0003443, 0.2767924}, - {0.0000226, 0.0193340}}, + std::vector{ + -0.0004058, -0.2315967, -0.1581716, 0.2896646, -0.8878870, + -0.0000242, -0.0007542, 0.0003471, -0.0000039, 0.0000188, + -0.0000007, -0.0000545, -0.0036483, 0.1263526, 0.0638382, + 0.5608588, -0.1521249, 0.4386121, 0.0020050, 0.0006668, + 0.0003443, 0.0000226, -0.0001090, 0.0315749, 0.0338849, + 0.1543413, -0.5744032, 0.5464703, 0.5390136, 0.0269750, + 0.0023661, 0.0002613, 0.0000458, 0.0000145, 0.0009063, + -0.0334683, -0.0242805, -0.0623559, 0.0883727, -0.3493597, + 0.3929020, 0.4980531, 0.2767924, 0.0193340, 0.0000369, + 0.0016898, -0.0006143, 0.0087481, 0.2140579, 0.1463124, + -0.2664403, -1.0871038, 0.9431339, 0.6835730, 0.0052762}, std::vector{3, 3}, std::vector{3, 2})})}, {17, SlaterTypeAtom( @@ -530,40 +494,37 @@ static const std::map k99l_anion{ 1.129735, 0.548276}, std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1, 1}, - std::vector>{ - {-0.0003374, -0.0000959, 0.0000349}, - {-0.2263593, 0.0297587, -0.0041815}, - {-0.1528670, 0.0312668, -0.0055535}, - {0.3063227, 0.1553444, -0.0132051}, - {-0.9125854, -0.5781005, 0.2216085}, - {0.0008836, 0.7009737, 0.1088838}, - {-0.0015484, 0.3956730, -0.3961622}, - {0.0009407, 0.0183368, -0.9564042}, - {-0.0001036, 0.0033983, 0.9640923}, - {0.0000673, 0.0002212, 0.6906989}, - {-0.0000051, 0.0000582, 0.0051699}}, + std::vector{ + -0.0003374, -0.2263593, -0.1528670, 0.3063227, -0.9125854, + 0.0008836, -0.0015484, 0.0009407, -0.0001036, 0.0000673, + -0.0000051, -0.0000596, -0.0034904, 0.1197393, 0.0486058, + 0.5956616, -0.1792224, 0.4467387, 0.0008766, 0.0001823, + -0.0000258, 0.0000061, -0.0000959, 0.0297587, 0.0312668, + 0.1553444, -0.5781005, 0.7009737, 0.3956730, 0.0183368, + 0.0033983, 0.0002212, 0.0000582, 0.0000173, 0.0009464, + -0.0345178, -0.0219891, -0.0665949, 0.1632088, -0.4360400, + 0.4274225, 0.4897304, 0.2561310, 0.0169566, 0.0000349, + -0.0041815, -0.0055535, -0.0132051, 0.2216085, 0.1088838, + -0.3961622, -0.9564042, 0.9640923, 0.6906989, 0.0051699}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, - std::vector{44.014044, 20.735588, 12.212935, - 10.853501, 6.290925, 4.135144, 3.807468, - 2.067738, - 1.288075, - 0.805822, - 0.548276}, + std::vector{44.014044, 20.735588, 12.212935, 10.853501, + 6.290925, 4.135144, 3.807468, 2.067738, + 1.288075, 0.805822, 0.548276}, std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2, 2}, - std::vector>{ - {-0.0000596, 0.0000173}, - {-0.0034904, 0.0009464}, - {0.1197393, -0.0345178}, - {0.0486058, -0.0219891}, - {0.5956616, -0.0665949}, - {-0.1792224, 0.1632088}, - {0.4467387, -0.4360400}, - {0.0008766, 0.4274225}, - {0.0001823, 0.4897304}, - {-0.0000258, 0.2561310}, - {0.0000061, 0.0169566}}, + std::vector{ + -0.0003374, -0.2263593, -0.1528670, 0.3063227, -0.9125854, + 0.0008836, -0.0015484, 0.0009407, -0.0001036, 0.0000673, + -0.0000051, -0.0000596, -0.0034904, 0.1197393, 0.0486058, + 0.5956616, -0.1792224, 0.4467387, 0.0008766, 0.0001823, + -0.0000258, 0.0000061, -0.0000959, 0.0297587, 0.0312668, + 0.1553444, -0.5781005, 0.7009737, 0.3956730, 0.0183368, + 0.0033983, 0.0002212, 0.0000582, 0.0000173, 0.0009464, + -0.0345178, -0.0219891, -0.0665949, 0.1632088, -0.4360400, + 0.4274225, 0.4897304, 0.2561310, 0.0169566, 0.0000349, + -0.0041815, -0.0055535, -0.0132051, 0.2216085, 0.1088838, + -0.3961622, -0.9564042, 0.9640923, 0.6906989, 0.0051699}, std::vector{3, 3}, std::vector{3, 3})})}, {18, SlaterTypeAtom(18, std::vector{})}, {19, @@ -586,40 +547,45 @@ static const std::map k99l_anion{ 0.304652, 0.236660, 0.143670}, std::vector{1, 3, 1, 3, 2, 2, 1, 2, 1, 1, 2, 1, 1}, - std::vector>{ - {-0.0018856, 0.0015077, 0.0004624, 0.0000382}, - {0.0151693, -0.0090133, -0.0029780, -0.0002501}, - {0.8145563, -0.1592138, -0.0511508, -0.0068196}, - {-0.0871817, 0.0959068, 0.0398755, 0.0067256}, - {-0.2673035, 1.2653769, 0.2452620, 0.0223608}, - {-0.0999176, 0.3342032, 0.7481786, 0.1311444}, - {0.5632550, -0.7131464, -0.0941254, 0.0014498}, - {-0.0062089, 0.0144756, -0.6296306, -0.0234439}, - {0.0103345, -0.0195052, -0.8065928, -0.0836240}, - {-0.0004410, 0.0004432, -0.0137600, -0.4636688}, - {-0.0001566, 0.0000610, -0.0032022, -0.4012869}, - {0.0002021, -0.0000898, 0.0042643, 1.4037720}, - {0.0000036, 0.0000035, 0.0000134, 0.1847155}}, + std::vector{ + -0.0018856, 0.0151693, 0.8145563, -0.0871817, -0.2673035, + -0.0999176, 0.5632550, -0.0062089, 0.0103345, -0.0004410, + -0.0001566, 0.0002021, 0.0000036, 0.0000984, 0.0030373, + -0.0674562, 0.0899587, -0.7690332, -0.2810664, 0.0036192, + -0.0070662, 0.0007138, -0.0000165, 0.0000032, 0.0015077, + -0.0090133, -0.1592138, 0.0959068, 1.2653769, 0.3342032, + -0.7131464, 0.0144756, -0.0195052, 0.0004432, 0.0000610, + -0.0000898, 0.0000035, 0.0000377, 0.0010852, -0.0119085, + 0.0672649, -0.2083988, -0.3423672, -0.1433941, 0.8844800, + 0.4245646, 0.0043768, 0.0001038, 0.0004624, -0.0029780, + -0.0511508, 0.0398755, 0.2452620, 0.7481786, -0.0941254, + -0.6296306, -0.8065928, -0.0137600, -0.0032022, 0.0042643, + 0.0000134, 0.0000382, -0.0002501, -0.0068196, 0.0067256, + 0.0223608, 0.1311444, 0.0014498, -0.0234439, -0.0836240, + -0.4636688, -0.4012869, 1.4037720, 0.1847155}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, - std::vector{ - 46.062507, 24.192699, - 13.842159, 9.350886, 7.517371, 5.428016, 2.596674, - 2.165503, 1.542162, - 0.604923, 0.143670}, + std::vector{46.062507, 24.192699, 13.842159, 9.350886, + 7.517371, 5.428016, 2.596674, 2.165503, + 1.542162, 0.604923, 0.143670}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, - std::vector>{{0.0000984, 0.0000377}, - {0.0030373, 0.0010852}, - {-0.0674562, -0.0119085}, - {0.0899587, 0.0672649}, - {-0.7690332, -0.2083988}, - {-0.2810664, -0.3423672}, - {0.0036192, -0.1433941}, - {-0.0070662, 0.8844800}, - {0.0007138, 0.4245646}, - {-0.0000165, 0.0043768}, - {0.0000032, 0.0001038}}, + std::vector{ + -0.0018856, 0.0151693, 0.8145563, -0.0871817, -0.2673035, + -0.0999176, 0.5632550, -0.0062089, 0.0103345, -0.0004410, + -0.0001566, 0.0002021, 0.0000036, 0.0000984, 0.0030373, + -0.0674562, 0.0899587, -0.7690332, -0.2810664, 0.0036192, + -0.0070662, 0.0007138, -0.0000165, 0.0000032, 0.0015077, + -0.0090133, -0.1592138, 0.0959068, 1.2653769, 0.3342032, + -0.7131464, 0.0144756, -0.0195052, 0.0004432, 0.0000610, + -0.0000898, 0.0000035, 0.0000377, 0.0010852, -0.0119085, + 0.0672649, -0.2083988, -0.3423672, -0.1433941, 0.8844800, + 0.4245646, 0.0043768, 0.0001038, 0.0004624, -0.0029780, + -0.0511508, 0.0398755, 0.2452620, 0.7481786, -0.0941254, + -0.6296306, -0.8065928, -0.0137600, -0.0032022, 0.0042643, + 0.0000134, 0.0000382, -0.0002501, -0.0068196, 0.0067256, + 0.0223608, 0.1311444, 0.0014498, -0.0234439, -0.0836240, + -0.4636688, -0.4012869, 1.4037720, 0.1847155}, std::vector{3, 3}, std::vector{3, 3})})}, {20, SlaterTypeAtom(20, std::vector{})}, {21, @@ -642,63 +608,75 @@ static const std::map k99l_anion{ 0.364821, 0.286519, 0.179063}, std::vector{1, 3, 1, 3, 2, 2, 1, 2, 1, 1, 2, 1, 1}, - std::vector>{ - {-0.0016163, 0.0014702, 0.0004637, 0.0000642}, - {0.0130154, -0.0088182, -0.0030016, -0.0004231}, - {0.8154310, -0.1506719, -0.0519367, -0.0081523}, - {-0.0802930, 0.0736275, 0.0363948, 0.0064495}, - {-0.2398332, 1.2038901, 0.1831352, 0.0157322}, - {-0.0730315, 0.4034547, 0.7943552, 0.1524469}, - {0.5159588, -0.7256294, -0.1890894, -0.0185463}, - {0.0018106, 0.0069953, -0.9101058, -0.1106486}, - {-0.0027779, -0.0061847, -0.4672033, 0.1229455}, - {0.0007526, 0.0016055, 0.0151767, -0.5711140}, - {0.0000753, 0.0001211, 0.0008749, -0.4203956}, - {-0.0000973, -0.0001598, -0.0012958, 1.4141094}, - {-0.0000028, -0.0000027, 0.0000341, 0.1663090}}, + std::vector{ + -0.0016163, 0.0130154, 0.8154310, -0.0802930, -0.2398332, + -0.0730315, 0.5159588, 0.0018106, -0.0027779, 0.0007526, + 0.0000753, -0.0000973, -0.0000028, 0.0000671, 0.0026514, + -0.1105802, -0.0094599, -0.5935204, -0.3183394, 0.0048396, + -0.0081039, 0.0001409, -0.0000088, 0.0000012, 0.0012426, + 0.0052912, 0.0309188, 0.1737675, 0.3041901, 0.3713852, + 0.2712025, 0.0803053, 0.0005065, 0.0014702, -0.0088182, + -0.1506719, 0.0736275, 1.2038901, 0.4034547, -0.7256294, + 0.0069953, -0.0061847, 0.0016055, 0.0001211, -0.0001598, + -0.0000027, 0.0000265, 0.0010130, -0.0133089, 0.0626505, + -0.2116607, -0.3701283, -0.3440426, 1.4111325, 0.0930428, + 0.0030858, 0.0000485, 0.0004637, -0.0030016, -0.0519367, + 0.0363948, 0.1831352, 0.7943552, -0.1890894, -0.9101058, + -0.4672033, 0.0151767, 0.0008749, -0.0012958, 0.0000341, + 0.0000642, -0.0004231, -0.0081523, 0.0064495, 0.0157322, + 0.1524469, -0.0185463, -0.1106486, 0.1229455, -0.5711140, + -0.4203956, 1.4141094, 0.1663090}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, - std::vector{54.243471, 26.893549, 14.561742, - 10.907417, 8.549329, 6.370362, 2.639554, - 2.283652, - 1.549144, - 0.663979, - 0.179063}, + std::vector{54.243471, 26.893549, 14.561742, 10.907417, + 8.549329, 6.370362, 2.639554, 2.283652, + 1.549144, 0.663979, 0.179063}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, - std::vector>{ - {0.0000671, 0.0000265}, - {0.0026514, 0.0010130}, - {-0.1105802, -0.0133089}, - {-0.0094599, 0.0626505}, - {-0.5935204, -0.2116607}, - {-0.3183394, -0.3701283}, - {0.0048396, -0.3440426}, - {-0.0081039, 1.4111325}, - {0.0001409, 0.0930428}, - {-0.0000088, 0.0030858}, - {0.0000012, 0.0000485}}, + std::vector{ + -0.0016163, 0.0130154, 0.8154310, -0.0802930, -0.2398332, + -0.0730315, 0.5159588, 0.0018106, -0.0027779, 0.0007526, + 0.0000753, -0.0000973, -0.0000028, 0.0000671, 0.0026514, + -0.1105802, -0.0094599, -0.5935204, -0.3183394, 0.0048396, + -0.0081039, 0.0001409, -0.0000088, 0.0000012, 0.0012426, + 0.0052912, 0.0309188, 0.1737675, 0.3041901, 0.3713852, + 0.2712025, 0.0803053, 0.0005065, 0.0014702, -0.0088182, + -0.1506719, 0.0736275, 1.2038901, 0.4034547, -0.7256294, + 0.0069953, -0.0061847, 0.0016055, 0.0001211, -0.0001598, + -0.0000027, 0.0000265, 0.0010130, -0.0133089, 0.0626505, + -0.2116607, -0.3701283, -0.3440426, 1.4111325, 0.0930428, + 0.0030858, 0.0000485, 0.0004637, -0.0030016, -0.0519367, + 0.0363948, 0.1831352, 0.7943552, -0.1890894, -0.9101058, + -0.4672033, 0.0151767, 0.0008749, -0.0012958, 0.0000341, + 0.0000642, -0.0004231, -0.0081523, 0.0064495, 0.0157322, + 0.1524469, -0.0185463, -0.1106486, 0.1229455, -0.5711140, + -0.4203956, 1.4141094, 0.1663090}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, - std::vector{ - 17.759059, - 13.669684, 6.574908, 4.202261, 2.616004, 1.568423, - 0.934889, 0.546028, - 0.179063}, + std::vector{17.759059, 13.669684, 6.574908, 4.202261, + 2.616004, 1.568423, 0.934889, 0.546028, + 0.179063}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0012426}, - {0.0052912}, - {0.0309188}, - {0.1737675}, - {0.3041901}, - {0.3713852}, - {0.2712025}, - {0.0803053}, - {0.0005065}}, - std::vector{2}, - std::vector{0})})}, + std::vector{ + -0.0016163, 0.0130154, 0.8154310, -0.0802930, -0.2398332, + -0.0730315, 0.5159588, 0.0018106, -0.0027779, 0.0007526, + 0.0000753, -0.0000973, -0.0000028, 0.0000671, 0.0026514, + -0.1105802, -0.0094599, -0.5935204, -0.3183394, 0.0048396, + -0.0081039, 0.0001409, -0.0000088, 0.0000012, 0.0012426, + 0.0052912, 0.0309188, 0.1737675, 0.3041901, 0.3713852, + 0.2712025, 0.0803053, 0.0005065, 0.0014702, -0.0088182, + -0.1506719, 0.0736275, 1.2038901, 0.4034547, -0.7256294, + 0.0069953, -0.0061847, 0.0016055, 0.0001211, -0.0001598, + -0.0000027, 0.0000265, 0.0010130, -0.0133089, 0.0626505, + -0.2116607, -0.3701283, -0.3440426, 1.4111325, 0.0930428, + 0.0030858, 0.0000485, 0.0004637, -0.0030016, -0.0519367, + 0.0363948, 0.1831352, 0.7943552, -0.1890894, -0.9101058, + -0.4672033, 0.0151767, 0.0008749, -0.0012958, 0.0000341, + 0.0000642, -0.0004231, -0.0081523, 0.0064495, 0.0157322, + 0.1524469, -0.0185463, -0.1106486, 0.1229455, -0.5711140, + -0.4203956, 1.4141094, 0.1663090}, + std::vector{2}, std::vector{0})})}, {22, SlaterTypeAtom( 22, @@ -719,63 +697,75 @@ static const std::map k99l_anion{ 0.366573, 0.286915, 0.178451}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, - std::vector>{ - {0.0025362, 0.0028037, 0.0010579, 0.0001615}, - {-0.0154181, -0.0128454, -0.0050051, -0.0007656}, - {-0.8403807, -0.1622881, -0.0591901, -0.0090218}, - {0.0711103, 0.0594676, 0.0329751, 0.0054373}, - {0.1304860, 1.0769229, 0.1275466, 0.0078444}, - {-0.3228601, -0.5313497, -0.1253033, -0.0117579}, - {-0.0010891, 0.3323238, 0.8085384, 0.1470180}, - {0.0014200, 0.0113035, -0.8876738, -0.1168654}, - {-0.0020869, -0.0121618, -0.5006406, 0.0983001}, - {0.0005397, 0.0031173, 0.0137533, -0.5034610}, - {0.0000524, 0.0003056, 0.0007829, -0.4297602}, - {-0.0000675, -0.0003865, -0.0011254, 1.4078860}, - {-0.0000017, -0.0000133, 0.0000226, 0.1611872}}, + std::vector{ + 0.0025362, -0.0154181, -0.8403807, 0.0711103, 0.1304860, + -0.3228601, -0.0010891, 0.0014200, -0.0020869, 0.0005397, + 0.0000524, -0.0000675, -0.0000017, -0.0001807, -0.0028710, + 0.0963446, 0.0012375, 0.6014700, 0.3306640, -0.0063358, + 0.0099108, -0.0000473, 0.0000049, -0.0000030, 0.0012719, + 0.0057172, 0.0403062, 0.1974766, 0.3183531, 0.3551067, + 0.2379290, 0.0567391, 0.0001999, 0.0028037, -0.0128454, + -0.1622881, 0.0594676, 1.0769229, -0.5313497, 0.3323238, + 0.0113035, -0.0121618, 0.0031173, 0.0003056, -0.0003865, + -0.0000133, 0.0000824, 0.0012308, -0.0108845, 0.0613050, + -0.2136355, -0.3799511, -0.5104482, 1.6427784, 0.0210885, + 0.0005568, -0.0001902, 0.0010579, -0.0050051, -0.0591901, + 0.0329751, 0.1275466, -0.1253033, 0.8085384, -0.8876738, + -0.5006406, 0.0137533, 0.0007829, -0.0011254, 0.0000226, + 0.0001615, -0.0007656, -0.0090218, 0.0054373, 0.0078444, + -0.0117579, 0.1470180, -0.1168654, 0.0983001, -0.5034610, + -0.4297602, 1.4078860, 0.1611872}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, - std::vector{49.052804, 29.000740, 15.647648, - 11.743528, 9.150376, 6.821285, 2.718281, - 2.335949, - 1.201431, - 0.296940, - 0.178451}, + std::vector{49.052804, 29.000740, 15.647648, 11.743528, + 9.150376, 6.821285, 2.718281, 2.335949, + 1.201431, 0.296940, 0.178451}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, - std::vector>{ - {-0.0001807, 0.0000824}, - {-0.0028710, 0.0012308}, - {0.0963446, -0.0108845}, - {0.0012375, 0.0613050}, - {0.6014700, -0.2136355}, - {0.3306640, -0.3799511}, - {-0.0063358, -0.5104482}, - {0.0099108, 1.6427784}, - {-0.0000473, 0.0210885}, - {0.0000049, 0.0005568}, - {-0.0000030, -0.0001902}}, + std::vector{ + 0.0025362, -0.0154181, -0.8403807, 0.0711103, 0.1304860, + -0.3228601, -0.0010891, 0.0014200, -0.0020869, 0.0005397, + 0.0000524, -0.0000675, -0.0000017, -0.0001807, -0.0028710, + 0.0963446, 0.0012375, 0.6014700, 0.3306640, -0.0063358, + 0.0099108, -0.0000473, 0.0000049, -0.0000030, 0.0012719, + 0.0057172, 0.0403062, 0.1974766, 0.3183531, 0.3551067, + 0.2379290, 0.0567391, 0.0001999, 0.0028037, -0.0128454, + -0.1622881, 0.0594676, 1.0769229, -0.5313497, 0.3323238, + 0.0113035, -0.0121618, 0.0031173, 0.0003056, -0.0003865, + -0.0000133, 0.0000824, 0.0012308, -0.0108845, 0.0613050, + -0.2136355, -0.3799511, -0.5104482, 1.6427784, 0.0210885, + 0.0005568, -0.0001902, 0.0010579, -0.0050051, -0.0591901, + 0.0329751, 0.1275466, -0.1253033, 0.8085384, -0.8876738, + -0.5006406, 0.0137533, 0.0007829, -0.0011254, 0.0000226, + 0.0001615, -0.0007656, -0.0090218, 0.0054373, 0.0078444, + -0.0117579, 0.1470180, -0.1168654, 0.0983001, -0.5034610, + -0.4297602, 1.4078860, 0.1611872}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, - std::vector{ - 19.219515, - 14.720700, 6.901584, 4.483890, 2.849417, 1.773766, - 1.098544, 0.670500, - 0.178451}, + std::vector{19.219515, 14.720700, 6.901584, 4.483890, + 2.849417, 1.773766, 1.098544, 0.670500, + 0.178451}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0012719}, - {0.0057172}, - {0.0403062}, - {0.1974766}, - {0.3183531}, - {0.3551067}, - {0.2379290}, - {0.0567391}, - {0.0001999}}, - std::vector{3}, - std::vector{0})})}, + std::vector{ + 0.0025362, -0.0154181, -0.8403807, 0.0711103, 0.1304860, + -0.3228601, -0.0010891, 0.0014200, -0.0020869, 0.0005397, + 0.0000524, -0.0000675, -0.0000017, -0.0001807, -0.0028710, + 0.0963446, 0.0012375, 0.6014700, 0.3306640, -0.0063358, + 0.0099108, -0.0000473, 0.0000049, -0.0000030, 0.0012719, + 0.0057172, 0.0403062, 0.1974766, 0.3183531, 0.3551067, + 0.2379290, 0.0567391, 0.0001999, 0.0028037, -0.0128454, + -0.1622881, 0.0594676, 1.0769229, -0.5313497, 0.3323238, + 0.0113035, -0.0121618, 0.0031173, 0.0003056, -0.0003865, + -0.0000133, 0.0000824, 0.0012308, -0.0108845, 0.0613050, + -0.2136355, -0.3799511, -0.5104482, 1.6427784, 0.0210885, + 0.0005568, -0.0001902, 0.0010579, -0.0050051, -0.0591901, + 0.0329751, 0.1275466, -0.1253033, 0.8085384, -0.8876738, + -0.5006406, 0.0137533, 0.0007829, -0.0011254, 0.0000226, + 0.0001615, -0.0007656, -0.0090218, 0.0054373, 0.0078444, + -0.0117579, 0.1470180, -0.1168654, 0.0983001, -0.5034610, + -0.4297602, 1.4078860, 0.1611872}, + std::vector{3}, std::vector{0})})}, {23, SlaterTypeAtom( 23, @@ -796,63 +786,75 @@ static const std::map k99l_anion{ 0.374680, 0.292746, 0.180793}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, - std::vector>{ - {0.0023893, 0.0026404, 0.0010204, 0.0001552}, - {-0.0144058, -0.0120557, -0.0048235, -0.0007364}, - {-0.8395719, -0.1564619, -0.0578244, -0.0085395}, - {0.0688478, 0.0529190, 0.0300052, 0.0046097}, - {0.1375056, 1.0916335, 0.1314529, 0.0090042}, - {-0.3305081, -0.5671825, -0.1386110, -0.0148109}, - {0.0011118, 0.3541262, 0.8291183, 0.1422670}, - {0.0009023, 0.0106635, -0.8803316, -0.1244574}, - {-0.0013134, -0.0108602, -0.5224418, 0.1052151}, - {0.0003736, 0.0030206, 0.0235315, -0.4770818}, - {0.0000385, 0.0002920, 0.0012842, -0.4257615}, - {-0.0000483, -0.0003638, -0.0017369, 1.3910464}, - {-0.0000018, -0.0000145, -0.0000050, 0.1621316}}, + std::vector{ + 0.0023893, -0.0144058, -0.8395719, 0.0688478, 0.1375056, + -0.3305081, 0.0011118, 0.0009023, -0.0013134, 0.0003736, + 0.0000385, -0.0000483, -0.0000018, 0.0002218, 0.0029367, + -0.1335673, -0.0589027, -0.5295888, -0.3113287, 0.0067561, + -0.0106945, 0.0000588, -0.0000059, 0.0000026, 0.0012751, + 0.0059302, 0.0517129, 0.2233057, 0.3384978, 0.3429347, + 0.2015450, 0.0379091, 0.0001053, 0.0026404, -0.0120557, + -0.1564619, 0.0529190, 1.0916335, -0.5671825, 0.3541262, + 0.0106635, -0.0108602, 0.0030206, 0.0002920, -0.0003638, + -0.0000145, 0.0001000, 0.0012659, -0.0139067, 0.0574579, + -0.2338441, -0.3639014, -0.5230709, 1.6573337, 0.0243782, + 0.0005206, -0.0000803, 0.0010204, -0.0048235, -0.0578244, + 0.0300052, 0.1314529, -0.1386110, 0.8291183, -0.8803316, + -0.5224418, 0.0235315, 0.0012842, -0.0017369, -0.0000050, + 0.0001552, -0.0007364, -0.0085395, 0.0046097, 0.0090042, + -0.0148109, 0.1422670, -0.1244574, 0.1052151, -0.4770818, + -0.4257615, 1.3910464, 0.1621316}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, - std::vector{49.923386, 30.468610, 16.001986, - 12.393599, 9.431869, 7.200978, 2.914974, - 2.500856, - 1.337711, - 0.383619, - 0.180793}, + std::vector{49.923386, 30.468610, 16.001986, 12.393599, + 9.431869, 7.200978, 2.914974, 2.500856, + 1.337711, 0.383619, 0.180793}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, - std::vector>{ - {0.0002218, 0.0001000}, - {0.0029367, 0.0012659}, - {-0.1335673, -0.0139067}, - {-0.0589027, 0.0574579}, - {-0.5295888, -0.2338441}, - {-0.3113287, -0.3639014}, - {0.0067561, -0.5230709}, - {-0.0106945, 1.6573337}, - {0.0000588, 0.0243782}, - {-0.0000059, 0.0005206}, - {0.0000026, -0.0000803}}, + std::vector{ + 0.0023893, -0.0144058, -0.8395719, 0.0688478, 0.1375056, + -0.3305081, 0.0011118, 0.0009023, -0.0013134, 0.0003736, + 0.0000385, -0.0000483, -0.0000018, 0.0002218, 0.0029367, + -0.1335673, -0.0589027, -0.5295888, -0.3113287, 0.0067561, + -0.0106945, 0.0000588, -0.0000059, 0.0000026, 0.0012751, + 0.0059302, 0.0517129, 0.2233057, 0.3384978, 0.3429347, + 0.2015450, 0.0379091, 0.0001053, 0.0026404, -0.0120557, + -0.1564619, 0.0529190, 1.0916335, -0.5671825, 0.3541262, + 0.0106635, -0.0108602, 0.0030206, 0.0002920, -0.0003638, + -0.0000145, 0.0001000, 0.0012659, -0.0139067, 0.0574579, + -0.2338441, -0.3639014, -0.5230709, 1.6573337, 0.0243782, + 0.0005206, -0.0000803, 0.0010204, -0.0048235, -0.0578244, + 0.0300052, 0.1314529, -0.1386110, 0.8291183, -0.8803316, + -0.5224418, 0.0235315, 0.0012842, -0.0017369, -0.0000050, + 0.0001552, -0.0007364, -0.0085395, 0.0046097, 0.0090042, + -0.0148109, 0.1422670, -0.1244574, 0.1052151, -0.4770818, + -0.4257615, 1.3910464, 0.1621316}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, - std::vector{ - 20.565465, - 15.711032, 7.172226, 4.685764, 2.977741, 1.864561, - 1.168592, 0.727885, - 0.180793}, + std::vector{20.565465, 15.711032, 7.172226, 4.685764, + 2.977741, 1.864561, 1.168592, 0.727885, + 0.180793}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0012751}, - {0.0059302}, - {0.0517129}, - {0.2233057}, - {0.3384978}, - {0.3429347}, - {0.2015450}, - {0.0379091}, - {0.0001053}}, - std::vector{4}, - std::vector{0})})}, + std::vector{ + 0.0023893, -0.0144058, -0.8395719, 0.0688478, 0.1375056, + -0.3305081, 0.0011118, 0.0009023, -0.0013134, 0.0003736, + 0.0000385, -0.0000483, -0.0000018, 0.0002218, 0.0029367, + -0.1335673, -0.0589027, -0.5295888, -0.3113287, 0.0067561, + -0.0106945, 0.0000588, -0.0000059, 0.0000026, 0.0012751, + 0.0059302, 0.0517129, 0.2233057, 0.3384978, 0.3429347, + 0.2015450, 0.0379091, 0.0001053, 0.0026404, -0.0120557, + -0.1564619, 0.0529190, 1.0916335, -0.5671825, 0.3541262, + 0.0106635, -0.0108602, 0.0030206, 0.0002920, -0.0003638, + -0.0000145, 0.0001000, 0.0012659, -0.0139067, 0.0574579, + -0.2338441, -0.3639014, -0.5230709, 1.6573337, 0.0243782, + 0.0005206, -0.0000803, 0.0010204, -0.0048235, -0.0578244, + 0.0300052, 0.1314529, -0.1386110, 0.8291183, -0.8803316, + -0.5224418, 0.0235315, 0.0012842, -0.0017369, -0.0000050, + 0.0001552, -0.0007364, -0.0085395, 0.0046097, 0.0090042, + -0.0148109, 0.1422670, -0.1244574, 0.1052151, -0.4770818, + -0.4257615, 1.3910464, 0.1621316}, + std::vector{4}, std::vector{0})})}, {24, SlaterTypeAtom( 24, @@ -872,59 +874,74 @@ static const std::map k99l_anion{ 1.494155, 0.380715, 0.296594, 0.182410}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, - std::vector>{ - {0.0022693, 0.0025148, 0.0010605, 0.0001578}, - {-0.0136270, -0.0114460, -0.0050188, -0.0007501}, - {-0.8411367, -0.1534166, -0.0566354, -0.0080491}, - {0.0674976, 0.0512647, 0.0245196, 0.0035125}, - {0.1387798, 1.1326040, 0.1725794, 0.0151069}, - {-0.3300561, -0.5901103, -0.1329834, -0.0133734}, - {0.0019854, 0.3346561, 0.8441142, 0.1389464}, - {0.0008220, 0.0096691, -0.7922747, -0.1084656}, - {-0.0011009, -0.0086485, -0.6332073, 0.0288549}, - {0.0002161, 0.0016700, 0.0074514, -0.4012830}, - {0.0000282, 0.0002018, 0.0008438, -0.4289528}, - {-0.0000351, -0.0002495, -0.0011308, 1.3865670}, - {-0.0000013, -0.0000101, -0.0000042, 0.1603936}}, + std::vector{ + 0.0022693, -0.0136270, -0.8411367, 0.0674976, 0.1387798, + -0.3300561, 0.0019854, 0.0008220, -0.0011009, 0.0002161, + 0.0000282, -0.0000351, -0.0000013, 0.0002672, 0.0029329, + -0.1590536, -0.1021738, -0.4606878, -0.3136037, 0.0081783, + -0.0127672, 0.0000571, -0.0000045, 0.0000014, 0.0013654, + 0.0061977, 0.0623358, 0.2438060, 0.3547136, 0.3327021, + 0.1708187, 0.0233789, 0.0000570, 0.0025148, -0.0114460, + -0.1534166, 0.0512647, 1.1326040, -0.5901103, 0.3346561, + 0.0096691, -0.0086485, 0.0016700, 0.0002018, -0.0002495, + -0.0000101, 0.0001133, 0.0012387, -0.0172807, 0.0510268, + -0.2360597, -0.3576656, -0.5557029, 1.6917057, 0.0219550, + 0.0004462, -0.0000064, 0.0010605, -0.0050188, -0.0566354, + 0.0245196, 0.1725794, -0.1329834, 0.8441142, -0.7922747, + -0.6332073, 0.0074514, 0.0008438, -0.0011308, -0.0000042, + 0.0001578, -0.0007501, -0.0080491, 0.0035125, 0.0151069, + -0.0133734, 0.1389464, -0.1084656, 0.0288549, -0.4012830, + -0.4289528, 1.3865670, 0.1603936}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, - std::vector{51.154838, 32.222325, 16.599417, - 13.016410, 9.775073, 7.649953, 3.078973, - 2.639500, - 1.400075, - 0.473342, - 0.182410}, + std::vector{51.154838, 32.222325, 16.599417, 13.016410, + 9.775073, 7.649953, 3.078973, 2.639500, + 1.400075, 0.473342, 0.182410}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, - std::vector>{{0.0002672, 0.0001133}, - {0.0029329, 0.0012387}, - {-0.1590536, -0.0172807}, - {-0.1021738, 0.0510268}, - {-0.4606878, -0.2360597}, - {-0.3136037, -0.3576656}, - {0.0081783, -0.5557029}, - {-0.0127672, 1.6917057}, - {0.0000571, 0.0219550}, - {-0.0000045, 0.0004462}, - {0.0000014, -0.0000064}}, + std::vector{ + 0.0022693, -0.0136270, -0.8411367, 0.0674976, 0.1387798, + -0.3300561, 0.0019854, 0.0008220, -0.0011009, 0.0002161, + 0.0000282, -0.0000351, -0.0000013, 0.0002672, 0.0029329, + -0.1590536, -0.1021738, -0.4606878, -0.3136037, 0.0081783, + -0.0127672, 0.0000571, -0.0000045, 0.0000014, 0.0013654, + 0.0061977, 0.0623358, 0.2438060, 0.3547136, 0.3327021, + 0.1708187, 0.0233789, 0.0000570, 0.0025148, -0.0114460, + -0.1534166, 0.0512647, 1.1326040, -0.5901103, 0.3346561, + 0.0096691, -0.0086485, 0.0016700, 0.0002018, -0.0002495, + -0.0000101, 0.0001133, 0.0012387, -0.0172807, 0.0510268, + -0.2360597, -0.3576656, -0.5557029, 1.6917057, 0.0219550, + 0.0004462, -0.0000064, 0.0010605, -0.0050188, -0.0566354, + 0.0245196, 0.1725794, -0.1329834, 0.8441142, -0.7922747, + -0.6332073, 0.0074514, 0.0008438, -0.0011308, -0.0000042, + 0.0001578, -0.0007501, -0.0080491, 0.0035125, 0.0151069, + -0.0133734, 0.1389464, -0.1084656, 0.0288549, -0.4012830, + -0.4289528, 1.3865670, 0.1603936}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, - std::vector{ - 21.492999, - 16.491301, 7.450483, 4.896508, 3.106206, 1.942927, - 1.224260, 0.767462, - 0.182410}, + std::vector{21.492999, 16.491301, 7.450483, 4.896508, + 3.106206, 1.942927, 1.224260, 0.767462, + 0.182410}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0013654}, - {0.0061977}, - {0.0623358}, - {0.2438060}, - {0.3547136}, - {0.3327021}, - {0.1708187}, - {0.0233789}, - {0.0000570}}, + std::vector{ + 0.0022693, -0.0136270, -0.8411367, 0.0674976, 0.1387798, + -0.3300561, 0.0019854, 0.0008220, -0.0011009, 0.0002161, + 0.0000282, -0.0000351, -0.0000013, 0.0002672, 0.0029329, + -0.1590536, -0.1021738, -0.4606878, -0.3136037, 0.0081783, + -0.0127672, 0.0000571, -0.0000045, 0.0000014, 0.0013654, + 0.0061977, 0.0623358, 0.2438060, 0.3547136, 0.3327021, + 0.1708187, 0.0233789, 0.0000570, 0.0025148, -0.0114460, + -0.1534166, 0.0512647, 1.1326040, -0.5901103, 0.3346561, + 0.0096691, -0.0086485, 0.0016700, 0.0002018, -0.0002495, + -0.0000101, 0.0001133, 0.0012387, -0.0172807, 0.0510268, + -0.2360597, -0.3576656, -0.5557029, 1.6917057, 0.0219550, + 0.0004462, -0.0000064, 0.0010605, -0.0050188, -0.0566354, + 0.0245196, 0.1725794, -0.1329834, 0.8441142, -0.7922747, + -0.6332073, 0.0074514, 0.0008438, -0.0011308, -0.0000042, + 0.0001578, -0.0007501, -0.0080491, 0.0035125, 0.0151069, + -0.0133734, 0.1389464, -0.1084656, 0.0288549, -0.4012830, + -0.4289528, 1.3865670, 0.1603936}, std::vector{5}, std::vector{0})})}, {25, SlaterTypeAtom( @@ -945,40 +962,49 @@ static const std::map k99l_anion{ 1.603296, 0.397321, 0.309012, 0.189340}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, - std::vector>{ - {0.0021852, 0.0023823, 0.0010296, 0.0001587}, - {-0.0129756, -0.0108415, -0.0048743, -0.0007548}, - {-0.8404647, -0.1482076, -0.0551836, -0.0078539}, - {0.0655907, 0.0462515, 0.0220359, 0.0029393}, - {0.1442246, 1.1452386, 0.1777468, 0.0166110}, - {-0.3362495, -0.6213723, -0.1466705, -0.0164642}, - {0.0042306, 0.3538115, 0.8580661, 0.1384264}, - {0.0004766, 0.0097765, -0.7990482, -0.1171210}, - {-0.0006336, -0.0087452, -0.6291384, 0.0495656}, - {0.0001352, 0.0018265, 0.0079291, -0.4042321}, - {0.0000160, 0.0001945, 0.0008665, -0.4305054}, - {-0.0000198, -0.0002392, -0.0011630, 1.3831057}, - {-0.0000007, -0.0000098, -0.0000015, 0.1599965}}, + std::vector{ + 0.0021852, -0.0129756, -0.8404647, 0.0655907, 0.1442246, + -0.3362495, 0.0042306, 0.0004766, -0.0006336, 0.0001352, + 0.0000160, -0.0000198, -0.0000007, 0.0003161, 0.0029734, + -0.1732351, -0.1255228, -0.4631670, -0.2747729, 0.0079666, + -0.0126882, 0.0000586, -0.0000075, 0.0000018, 0.0013878, + 0.0062469, 0.0734631, 0.2574239, 0.3561627, 0.3187309, + 0.1633221, 0.0243887, 0.0000603, 0.0023823, -0.0108415, + -0.1482076, 0.0462515, 1.1452386, -0.6213723, 0.3538115, + 0.0097765, -0.0087452, 0.0018265, 0.0001945, -0.0002392, + -0.0000098, 0.0001374, 0.0012831, -0.0194840, 0.0465182, + -0.2716405, -0.3262070, -0.5458110, 1.6827274, 0.0282639, + 0.0005931, 0.0000008, 0.0010296, -0.0048743, -0.0551836, + 0.0220359, 0.1777468, -0.1466705, 0.8580661, -0.7990482, + -0.6291384, 0.0079291, 0.0008665, -0.0011630, -0.0000015, + 0.0001587, -0.0007548, -0.0078539, 0.0029393, 0.0166110, + -0.0164642, 0.1384264, -0.1171210, 0.0495656, -0.4042321, + -0.4305054, 1.3831057, 0.1599965}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{52.244623, 33.796475, 17.288171, 13.672378, 10.035013, 7.962215, 3.288979, 2.819590, - 1.562578, - 0.565981, - 0.189340}, + 1.562578, 0.565981, 0.189340}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, - std::vector>{{0.0003161, 0.0001374}, - {0.0029734, 0.0012831}, - {-0.1732351, -0.0194840}, - {-0.1255228, 0.0465182}, - {-0.4631670, -0.2716405}, - {-0.2747729, -0.3262070}, - {0.0079666, -0.5458110}, - {-0.0126882, 1.6827274}, - {0.0000586, 0.0282639}, - {-0.0000075, 0.0005931}, - {0.0000018, 0.0000008}}, + std::vector{ + 0.0021852, -0.0129756, -0.8404647, 0.0655907, 0.1442246, + -0.3362495, 0.0042306, 0.0004766, -0.0006336, 0.0001352, + 0.0000160, -0.0000198, -0.0000007, 0.0003161, 0.0029734, + -0.1732351, -0.1255228, -0.4631670, -0.2747729, 0.0079666, + -0.0126882, 0.0000586, -0.0000075, 0.0000018, 0.0013878, + 0.0062469, 0.0734631, 0.2574239, 0.3561627, 0.3187309, + 0.1633221, 0.0243887, 0.0000603, 0.0023823, -0.0108415, + -0.1482076, 0.0462515, 1.1452386, -0.6213723, 0.3538115, + 0.0097765, -0.0087452, 0.0018265, 0.0001945, -0.0002392, + -0.0000098, 0.0001374, 0.0012831, -0.0194840, 0.0465182, + -0.2716405, -0.3262070, -0.5458110, 1.6827274, 0.0282639, + 0.0005931, 0.0000008, 0.0010296, -0.0048743, -0.0551836, + 0.0220359, 0.1777468, -0.1466705, 0.8580661, -0.7990482, + -0.6291384, 0.0079291, 0.0008665, -0.0011630, -0.0000015, + 0.0001587, -0.0007548, -0.0078539, 0.0029393, 0.0166110, + -0.0164642, 0.1384264, -0.1171210, 0.0495656, -0.4042321, + -0.4305054, 1.3831057, 0.1599965}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -986,15 +1012,24 @@ static const std::map k99l_anion{ 3.241497, 2.019729, 1.263922, 0.791292, 0.189340}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0013878}, - {0.0062469}, - {0.0734631}, - {0.2574239}, - {0.3561627}, - {0.3187309}, - {0.1633221}, - {0.0243887}, - {0.0000603}}, + std::vector{ + 0.0021852, -0.0129756, -0.8404647, 0.0655907, 0.1442246, + -0.3362495, 0.0042306, 0.0004766, -0.0006336, 0.0001352, + 0.0000160, -0.0000198, -0.0000007, 0.0003161, 0.0029734, + -0.1732351, -0.1255228, -0.4631670, -0.2747729, 0.0079666, + -0.0126882, 0.0000586, -0.0000075, 0.0000018, 0.0013878, + 0.0062469, 0.0734631, 0.2574239, 0.3561627, 0.3187309, + 0.1633221, 0.0243887, 0.0000603, 0.0023823, -0.0108415, + -0.1482076, 0.0462515, 1.1452386, -0.6213723, 0.3538115, + 0.0097765, -0.0087452, 0.0018265, 0.0001945, -0.0002392, + -0.0000098, 0.0001374, 0.0012831, -0.0194840, 0.0465182, + -0.2716405, -0.3262070, -0.5458110, 1.6827274, 0.0282639, + 0.0005931, 0.0000008, 0.0010296, -0.0048743, -0.0551836, + 0.0220359, 0.1777468, -0.1466705, 0.8580661, -0.7990482, + -0.6291384, 0.0079291, 0.0008665, -0.0011630, -0.0000015, + 0.0001587, -0.0007548, -0.0078539, 0.0029393, 0.0166110, + -0.0164642, 0.1384264, -0.1171210, 0.0495656, -0.4042321, + -0.4305054, 1.3831057, 0.1599965}, std::vector{5}, std::vector{1})})}, {26, SlaterTypeAtom( @@ -1015,40 +1050,49 @@ static const std::map k99l_anion{ 1.669625, 0.409589, 0.317716, 0.194221}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, - std::vector>{ - {0.0020808, 0.0022667, 0.0010649, 0.0001649}, - {-0.0122937, -0.0102322, -0.0050139, -0.0007803}, - {-0.8425080, -0.1455793, -0.0539250, -0.0075731}, - {0.0643160, 0.0459403, 0.0174006, 0.0020915}, - {0.1442801, 1.1801846, 0.2163860, 0.0224245}, - {-0.3340886, -0.6409644, -0.1430997, -0.0157770}, - {0.0048405, 0.3361873, 0.8668394, 0.1375414}, - {0.0003360, 0.0087937, -0.7345330, -0.1071365}, - {-0.0004300, -0.0072711, -0.7176191, 0.0166856}, - {0.0000744, 0.0012345, -0.0011431, -0.3757249}, - {0.0000094, 0.0001299, 0.0005083, -0.4361850}, - {-0.0000116, -0.0001597, -0.0006988, 1.3853983}, - {-0.0000004, -0.0000062, 0.0000081, 0.1576999}}, + std::vector{ + 0.0020808, -0.0122937, -0.8425080, 0.0643160, 0.1442801, + -0.3340886, 0.0048405, 0.0003360, -0.0004300, 0.0000744, + 0.0000094, -0.0000116, -0.0000004, 0.0003272, 0.0029407, + -0.2008667, -0.1663875, -0.4400364, -0.2318938, 0.0082595, + -0.0132899, 0.0000526, -0.0000084, 0.0000015, 0.0013969, + 0.0062623, 0.0846688, 0.2711343, 0.3568111, 0.3052414, + 0.1540352, 0.0232419, 0.0000582, 0.0022667, -0.0102322, + -0.1455793, 0.0459403, 1.1801846, -0.6409644, 0.3361873, + 0.0087937, -0.0072711, 0.0012345, 0.0001299, -0.0001597, + -0.0000062, 0.0001317, 0.0012041, -0.0243557, 0.0393168, + -0.3173177, -0.2751673, -0.5339280, 1.6666809, 0.0365913, + 0.0007781, 0.0000004, 0.0010649, -0.0050139, -0.0539250, + 0.0174006, 0.2163860, -0.1430997, 0.8668394, -0.7345330, + -0.7176191, -0.0011431, 0.0005083, -0.0006988, 0.0000081, + 0.0001649, -0.0007803, -0.0075731, 0.0020915, 0.0224245, + -0.0157770, 0.1375414, -0.1071365, 0.0166856, -0.3757249, + -0.4361850, 1.3853983, 0.1576999}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{54.334408, 35.288558, 17.824366, 14.193502, 10.165385, 8.274472, 3.490356, 2.994543, - 1.738636, - 0.651020, - 0.194221}, + 1.738636, 0.651020, 0.194221}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, - std::vector>{{0.0003272, 0.0001317}, - {0.0029407, 0.0012041}, - {-0.2008667, -0.0243557}, - {-0.1663875, 0.0393168}, - {-0.4400364, -0.3173177}, - {-0.2318938, -0.2751673}, - {0.0082595, -0.5339280}, - {-0.0132899, 1.6666809}, - {0.0000526, 0.0365913}, - {-0.0000084, 0.0007781}, - {0.0000015, 0.0000004}}, + std::vector{ + 0.0020808, -0.0122937, -0.8425080, 0.0643160, 0.1442801, + -0.3340886, 0.0048405, 0.0003360, -0.0004300, 0.0000744, + 0.0000094, -0.0000116, -0.0000004, 0.0003272, 0.0029407, + -0.2008667, -0.1663875, -0.4400364, -0.2318938, 0.0082595, + -0.0132899, 0.0000526, -0.0000084, 0.0000015, 0.0013969, + 0.0062623, 0.0846688, 0.2711343, 0.3568111, 0.3052414, + 0.1540352, 0.0232419, 0.0000582, 0.0022667, -0.0102322, + -0.1455793, 0.0459403, 1.1801846, -0.6409644, 0.3361873, + 0.0087937, -0.0072711, 0.0012345, 0.0001299, -0.0001597, + -0.0000062, 0.0001317, 0.0012041, -0.0243557, 0.0393168, + -0.3173177, -0.2751673, -0.5339280, 1.6666809, 0.0365913, + 0.0007781, 0.0000004, 0.0010649, -0.0050139, -0.0539250, + 0.0174006, 0.2163860, -0.1430997, 0.8668394, -0.7345330, + -0.7176191, -0.0011431, 0.0005083, -0.0006988, 0.0000081, + 0.0001649, -0.0007803, -0.0075731, 0.0020915, 0.0224245, + -0.0157770, 0.1375414, -0.1071365, 0.0166856, -0.3757249, + -0.4361850, 1.3853983, 0.1576999}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -1056,15 +1100,24 @@ static const std::map k99l_anion{ 3.366204, 2.098778, 1.315008, 0.824717, 0.194221}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0013969}, - {0.0062623}, - {0.0846688}, - {0.2711343}, - {0.3568111}, - {0.3052414}, - {0.1540352}, - {0.0232419}, - {0.0000582}}, + std::vector{ + 0.0020808, -0.0122937, -0.8425080, 0.0643160, 0.1442801, + -0.3340886, 0.0048405, 0.0003360, -0.0004300, 0.0000744, + 0.0000094, -0.0000116, -0.0000004, 0.0003272, 0.0029407, + -0.2008667, -0.1663875, -0.4400364, -0.2318938, 0.0082595, + -0.0132899, 0.0000526, -0.0000084, 0.0000015, 0.0013969, + 0.0062623, 0.0846688, 0.2711343, 0.3568111, 0.3052414, + 0.1540352, 0.0232419, 0.0000582, 0.0022667, -0.0102322, + -0.1455793, 0.0459403, 1.1801846, -0.6409644, 0.3361873, + 0.0087937, -0.0072711, 0.0012345, 0.0001299, -0.0001597, + -0.0000062, 0.0001317, 0.0012041, -0.0243557, 0.0393168, + -0.3173177, -0.2751673, -0.5339280, 1.6666809, 0.0365913, + 0.0007781, 0.0000004, 0.0010649, -0.0050139, -0.0539250, + 0.0174006, 0.2163860, -0.1430997, 0.8668394, -0.7345330, + -0.7176191, -0.0011431, 0.0005083, -0.0006988, 0.0000081, + 0.0001649, -0.0007803, -0.0075731, 0.0020915, 0.0224245, + -0.0157770, 0.1375414, -0.1071365, 0.0166856, -0.3757249, + -0.4361850, 1.3853983, 0.1576999}, std::vector{5}, std::vector{2})})}, {27, SlaterTypeAtom( @@ -1086,58 +1139,74 @@ static const std::map k99l_anion{ 0.328149, 0.198540}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, - std::vector>{ - {0.0020523, 0.0021337, 0.0010735, 0.0001676}, - {-0.0118902, -0.0095766, -0.0050393, -0.0007909}, - {-0.8430505, -0.1427437, -0.0522809, -0.0072314}, - {0.0639260, 0.0467414, 0.0135842, 0.0013471}, - {0.1458467, 1.2176181, 0.2578680, 0.0285847}, - {-0.3349229, -0.6597339, -0.1297285, -0.0136158}, - {0.0050553, 0.3143338, 0.8847775, 0.1376758}, - {0.0003082, 0.0078485, -0.6387890, -0.0919661}, - {-0.0003863, -0.0061489, -0.8508921, -0.0249661}, - {0.0000404, 0.0007070, -0.0142082, -0.3472814}, - {0.0000031, 0.0000646, -0.0004534, -0.4315754}, - {-0.0000044, -0.0000812, 0.0005051, 1.3746625}, - {0.0000001, -0.0000019, 0.0000421, 0.1611951}}, + std::vector{ + 0.0020523, -0.0118902, -0.8430505, 0.0639260, 0.1458467, + -0.3349229, 0.0050553, 0.0003082, -0.0003863, 0.0000404, + 0.0000031, -0.0000044, 0.0000001, 0.0003695, 0.0028970, + -0.1807020, -0.1445929, -0.4880568, -0.2231426, 0.0082193, + -0.0134304, 0.0000714, -0.0000136, 0.0000018, 0.0014348, + 0.0062919, 0.0951075, 0.2817124, 0.3561907, 0.2958872, + 0.1462523, 0.0209828, 0.0000471, 0.0021337, -0.0095766, + -0.1427437, 0.0467414, 1.2176181, -0.6597339, 0.3143338, + 0.0078485, -0.0061489, 0.0007070, 0.0000646, -0.0000812, + -0.0000019, 0.0001621, 0.0012756, -0.0209455, 0.0393582, + -0.3234830, -0.2817259, -0.5216942, 1.6521114, 0.0466046, + 0.0009828, 0.0000134, 0.0010735, -0.0050393, -0.0522809, + 0.0135842, 0.2578680, -0.1297285, 0.8847775, -0.6387890, + -0.8508921, -0.0142082, -0.0004534, 0.0005051, 0.0000421, + 0.0001676, -0.0007909, -0.0072314, 0.0013471, 0.0285847, + -0.0136158, 0.1376758, -0.0919661, -0.0249661, -0.3472814, + -0.4315754, 1.3746625, 0.1611951}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{55.920505, 37.164751, 18.833573, 15.033140, 10.752655, 8.611029, 3.713220, 3.180785, - 1.908317, - 0.759136, - 0.198540}, + 1.908317, 0.759136, 0.198540}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, - std::vector>{{0.0003695, 0.0001621}, - {0.0028970, 0.0012756}, - {-0.1807020, -0.0209455}, - {-0.1445929, 0.0393582}, - {-0.4880568, -0.3234830}, - {-0.2231426, -0.2817259}, - {0.0082193, -0.5216942}, - {-0.0134304, 1.6521114}, - {0.0000714, 0.0466046}, - {-0.0000136, 0.0009828}, - {0.0000018, 0.0000134}}, + std::vector{ + 0.0020523, -0.0118902, -0.8430505, 0.0639260, 0.1458467, + -0.3349229, 0.0050553, 0.0003082, -0.0003863, 0.0000404, + 0.0000031, -0.0000044, 0.0000001, 0.0003695, 0.0028970, + -0.1807020, -0.1445929, -0.4880568, -0.2231426, 0.0082193, + -0.0134304, 0.0000714, -0.0000136, 0.0000018, 0.0014348, + 0.0062919, 0.0951075, 0.2817124, 0.3561907, 0.2958872, + 0.1462523, 0.0209828, 0.0000471, 0.0021337, -0.0095766, + -0.1427437, 0.0467414, 1.2176181, -0.6597339, 0.3143338, + 0.0078485, -0.0061489, 0.0007070, 0.0000646, -0.0000812, + -0.0000019, 0.0001621, 0.0012756, -0.0209455, 0.0393582, + -0.3234830, -0.2817259, -0.5216942, 1.6521114, 0.0466046, + 0.0009828, 0.0000134, 0.0010735, -0.0050393, -0.0522809, + 0.0135842, 0.2578680, -0.1297285, 0.8847775, -0.6387890, + -0.8508921, -0.0142082, -0.0004534, 0.0005051, 0.0000421, + 0.0001676, -0.0007909, -0.0072314, 0.0013471, 0.0285847, + -0.0136158, 0.1376758, -0.0919661, -0.0249661, -0.3472814, + -0.4315754, 1.3746625, 0.1611951}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, - std::vector{ - 24.534659, - 18.971063, 8.326788, 5.499398, 3.497383, 2.178992, - 1.360938, 0.850361, - 0.198540}, + std::vector{24.534659, 18.971063, 8.326788, 5.499398, + 3.497383, 2.178992, 1.360938, 0.850361, + 0.198540}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0014348}, - {0.0062919}, - {0.0951075}, - {0.2817124}, - {0.3561907}, - {0.2958872}, - {0.1462523}, - {0.0209828}, - {0.0000471}}, + std::vector{ + 0.0020523, -0.0118902, -0.8430505, 0.0639260, 0.1458467, + -0.3349229, 0.0050553, 0.0003082, -0.0003863, 0.0000404, + 0.0000031, -0.0000044, 0.0000001, 0.0003695, 0.0028970, + -0.1807020, -0.1445929, -0.4880568, -0.2231426, 0.0082193, + -0.0134304, 0.0000714, -0.0000136, 0.0000018, 0.0014348, + 0.0062919, 0.0951075, 0.2817124, 0.3561907, 0.2958872, + 0.1462523, 0.0209828, 0.0000471, 0.0021337, -0.0095766, + -0.1427437, 0.0467414, 1.2176181, -0.6597339, 0.3143338, + 0.0078485, -0.0061489, 0.0007070, 0.0000646, -0.0000812, + -0.0000019, 0.0001621, 0.0012756, -0.0209455, 0.0393582, + -0.3234830, -0.2817259, -0.5216942, 1.6521114, 0.0466046, + 0.0009828, 0.0000134, 0.0010735, -0.0050393, -0.0522809, + 0.0135842, 0.2578680, -0.1297285, 0.8847775, -0.6387890, + -0.8508921, -0.0142082, -0.0004534, 0.0005051, 0.0000421, + 0.0001676, -0.0007909, -0.0072314, 0.0013471, 0.0285847, + -0.0136158, 0.1376758, -0.0919661, -0.0249661, -0.3472814, + -0.4315754, 1.3746625, 0.1611951}, std::vector{5}, std::vector{3})})}, {28, SlaterTypeAtom( @@ -1159,58 +1228,74 @@ static const std::map k99l_anion{ 0.338644, 0.202453}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, - std::vector>{ - {0.0017981, 0.0019329, -0.0010108, 0.0001617}, - {-0.0109793, -0.0090443, 0.0049382, -0.0007940}, - {-0.8437800, -0.1386381, 0.0506818, -0.0069246}, - {0.0624210, 0.0439034, -0.0112288, 0.0007890}, - {0.1479364, 1.2322485, -0.2704584, 0.0306498}, - {-0.3361237, -0.6822763, 0.1359915, -0.0151180}, - {0.0060950, 0.3213458, -0.8927781, 0.1347255}, - {0.0001003, 0.0073415, 0.6203752, -0.0933801}, - {-0.0001061, -0.0053866, 0.8766474, -0.0252236}, - {0.0000101, 0.0006197, 0.0154787, -0.3352612}, - {-0.0000002, 0.0000573, 0.0005438, -0.4209068}, - {-0.0000001, -0.0000712, -0.0006173, 1.3553314}, - {0.0000002, -0.0000019, -0.0000437, 0.1672362}}, + std::vector{ + 0.0017981, -0.0109793, -0.8437800, 0.0624210, 0.1479364, + -0.3361237, 0.0060950, 0.0001003, -0.0001061, 0.0000101, + -0.0000002, -0.0000001, 0.0000002, 0.0004196, 0.0029000, + -0.1509101, -0.1091593, -0.5430088, -0.2295189, 0.0078118, + -0.0133892, 0.0001131, -0.0000263, 0.0000020, 0.0014816, + 0.0063271, 0.1052036, 0.2915272, 0.3538071, 0.2847968, + 0.1405086, 0.0209595, 0.0000489, 0.0019329, -0.0090443, + -0.1386381, 0.0439034, 1.2322485, -0.6822763, 0.3213458, + 0.0073415, -0.0053866, 0.0006197, 0.0000573, -0.0000712, + -0.0000019, 0.0002154, 0.0014428, -0.0185258, 0.0361878, + -0.3001871, -0.3188535, -0.4237643, 1.5100711, 0.1104014, + 0.0019398, 0.0000268, -0.0010108, 0.0049382, 0.0506818, + -0.0112288, -0.2704584, 0.1359915, -0.8927781, 0.6203752, + 0.8766474, 0.0154787, 0.0005438, -0.0006173, -0.0000437, + 0.0001617, -0.0007940, -0.0069246, 0.0007890, 0.0306498, + -0.0151180, 0.1347255, -0.0933801, -0.0252236, -0.3352612, + -0.4209068, 1.3553314, 0.1672362}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{57.424455, 38.946411, 19.986887, 15.976360, 11.468575, 8.982149, 4.070111, 3.484407, - 2.298962, - 0.965531, - 0.202453}, + 2.298962, 0.965531, 0.202453}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, - std::vector>{{0.0004196, 0.0002154}, - {0.0029000, 0.0014428}, - {-0.1509101, -0.0185258}, - {-0.1091593, 0.0361878}, - {-0.5430088, -0.3001871}, - {-0.2295189, -0.3188535}, - {0.0078118, -0.4237643}, - {-0.0133892, 1.5100711}, - {0.0001131, 0.1104014}, - {-0.0000263, 0.0019398}, - {0.0000020, 0.0000268}}, + std::vector{ + 0.0017981, -0.0109793, -0.8437800, 0.0624210, 0.1479364, + -0.3361237, 0.0060950, 0.0001003, -0.0001061, 0.0000101, + -0.0000002, -0.0000001, 0.0000002, 0.0004196, 0.0029000, + -0.1509101, -0.1091593, -0.5430088, -0.2295189, 0.0078118, + -0.0133892, 0.0001131, -0.0000263, 0.0000020, 0.0014816, + 0.0063271, 0.1052036, 0.2915272, 0.3538071, 0.2847968, + 0.1405086, 0.0209595, 0.0000489, 0.0019329, -0.0090443, + -0.1386381, 0.0439034, 1.2322485, -0.6822763, 0.3213458, + 0.0073415, -0.0053866, 0.0006197, 0.0000573, -0.0000712, + -0.0000019, 0.0002154, 0.0014428, -0.0185258, 0.0361878, + -0.3001871, -0.3188535, -0.4237643, 1.5100711, 0.1104014, + 0.0019398, 0.0000268, -0.0010108, 0.0049382, 0.0506818, + -0.0112288, -0.2704584, 0.1359915, -0.8927781, 0.6203752, + 0.8766474, 0.0154787, 0.0005438, -0.0006173, -0.0000437, + 0.0001617, -0.0007940, -0.0069246, 0.0007890, 0.0306498, + -0.0151180, 0.1347255, -0.0933801, -0.0252236, -0.3352612, + -0.4209068, 1.3553314, 0.1672362}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, - std::vector{ - 25.388665, - 19.711520, 8.635589, 5.694278, 3.624230, 2.264710, - 1.420470, 0.891079, - 0.202453}, + std::vector{25.388665, 19.711520, 8.635589, 5.694278, + 3.624230, 2.264710, 1.420470, 0.891079, + 0.202453}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0014816}, - {0.0063271}, - {0.1052036}, - {0.2915272}, - {0.3538071}, - {0.2847968}, - {0.1405086}, - {0.0209595}, - {0.0000489}}, + std::vector{ + 0.0017981, -0.0109793, -0.8437800, 0.0624210, 0.1479364, + -0.3361237, 0.0060950, 0.0001003, -0.0001061, 0.0000101, + -0.0000002, -0.0000001, 0.0000002, 0.0004196, 0.0029000, + -0.1509101, -0.1091593, -0.5430088, -0.2295189, 0.0078118, + -0.0133892, 0.0001131, -0.0000263, 0.0000020, 0.0014816, + 0.0063271, 0.1052036, 0.2915272, 0.3538071, 0.2847968, + 0.1405086, 0.0209595, 0.0000489, 0.0019329, -0.0090443, + -0.1386381, 0.0439034, 1.2322485, -0.6822763, 0.3213458, + 0.0073415, -0.0053866, 0.0006197, 0.0000573, -0.0000712, + -0.0000019, 0.0002154, 0.0014428, -0.0185258, 0.0361878, + -0.3001871, -0.3188535, -0.4237643, 1.5100711, 0.1104014, + 0.0019398, 0.0000268, -0.0010108, 0.0049382, 0.0506818, + -0.0112288, -0.2704584, 0.1359915, -0.8927781, 0.6203752, + 0.8766474, 0.0154787, 0.0005438, -0.0006173, -0.0000437, + 0.0001617, -0.0007940, -0.0069246, 0.0007890, 0.0306498, + -0.0151180, 0.1347255, -0.0933801, -0.0252236, -0.3352612, + -0.4209068, 1.3553314, 0.1672362}, std::vector{5}, std::vector{4})})}, {29, SlaterTypeAtom( @@ -1232,58 +1317,74 @@ static const std::map k99l_anion{ 0.342667, 0.205342}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, - std::vector>{ - {0.0017678, 0.0017646, -0.0009889, 0.0001556}, - {-0.0105872, -0.0082616, 0.0048386, -0.0007636}, - {-0.8421099, -0.1342454, 0.0488660, -0.0065326}, - {0.0621223, 0.0435913, -0.0087026, 0.0004143}, - {0.1545816, 1.2541381, -0.2906574, 0.0329187}, - {-0.3452067, -0.7100510, 0.1455132, -0.0165002}, - {0.0079966, 0.3240586, -0.8925512, 0.1312451}, - {-0.0001755, 0.0063245, 0.6042882, -0.0922375}, - {0.0002562, -0.0038509, 0.9000576, -0.0264074}, - {-0.0000273, 0.0004790, 0.0134554, -0.3223327}, - {-0.0000040, 0.0000366, 0.0002633, -0.4289288}, - {0.0000048, -0.0000453, -0.0002741, 1.3605195}, - {0.0000002, -0.0000013, -0.0000319, 0.1630179}}, + std::vector{ + 0.0017678, -0.0105872, -0.8421099, 0.0621223, 0.1545816, + -0.3452067, 0.0079966, -0.0001755, 0.0002562, -0.0000273, + -0.0000040, 0.0000048, 0.0000002, 0.0004068, 0.0027730, + -0.1571512, -0.1214073, -0.5375809, -0.2166107, 0.0083744, + -0.0141787, 0.0000999, -0.0000250, 0.0000019, 0.0015513, + 0.0063905, 0.1145629, 0.2994371, 0.3521206, 0.2778605, + 0.1337351, 0.0185435, 0.0000418, 0.0017646, -0.0082616, + -0.1342454, 0.0435913, 1.2541381, -0.7100510, 0.3240586, + 0.0063245, -0.0038509, 0.0004790, 0.0000366, -0.0000453, + -0.0000013, 0.0001927, 0.0013124, -0.0175659, 0.0362728, + -0.3247554, -0.2970315, -0.4556855, 1.5545330, 0.0956067, + 0.0017393, 0.0000250, -0.0009889, 0.0048386, 0.0488660, + -0.0087026, -0.2906574, 0.1455132, -0.8925512, 0.6042882, + 0.9000576, 0.0134554, 0.0002633, -0.0002741, -0.0000319, + 0.0001556, -0.0007636, -0.0065326, 0.0004143, 0.0329187, + -0.0165002, 0.1312451, -0.0922375, -0.0264074, -0.3223327, + -0.4289288, 1.3605195, 0.1630179}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{60.062765, 40.706627, 20.710188, 16.615205, 11.849238, 9.337764, 4.216232, 3.608526, - 2.348113, - 0.992864, - 0.205342}, + 2.348113, 0.992864, 0.205342}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, - std::vector>{{0.0004068, 0.0001927}, - {0.0027730, 0.0013124}, - {-0.1571512, -0.0175659}, - {-0.1214073, 0.0362728}, - {-0.5375809, -0.3247554}, - {-0.2166107, -0.2970315}, - {0.0083744, -0.4556855}, - {-0.0141787, 1.5545330}, - {0.0000999, 0.0956067}, - {-0.0000250, 0.0017393}, - {0.0000019, 0.0000250}}, + std::vector{ + 0.0017678, -0.0105872, -0.8421099, 0.0621223, 0.1545816, + -0.3452067, 0.0079966, -0.0001755, 0.0002562, -0.0000273, + -0.0000040, 0.0000048, 0.0000002, 0.0004068, 0.0027730, + -0.1571512, -0.1214073, -0.5375809, -0.2166107, 0.0083744, + -0.0141787, 0.0000999, -0.0000250, 0.0000019, 0.0015513, + 0.0063905, 0.1145629, 0.2994371, 0.3521206, 0.2778605, + 0.1337351, 0.0185435, 0.0000418, 0.0017646, -0.0082616, + -0.1342454, 0.0435913, 1.2541381, -0.7100510, 0.3240586, + 0.0063245, -0.0038509, 0.0004790, 0.0000366, -0.0000453, + -0.0000013, 0.0001927, 0.0013124, -0.0175659, 0.0362728, + -0.3247554, -0.2970315, -0.4556855, 1.5545330, 0.0956067, + 0.0017393, 0.0000250, -0.0009889, 0.0048386, 0.0488660, + -0.0087026, -0.2906574, 0.1455132, -0.8925512, 0.6042882, + 0.9000576, 0.0134554, 0.0002633, -0.0002741, -0.0000319, + 0.0001556, -0.0007636, -0.0065326, 0.0004143, 0.0329187, + -0.0165002, 0.1312451, -0.0922375, -0.0264074, -0.3223327, + -0.4289288, 1.3605195, 0.1630179}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, - std::vector{ - 26.128341, - 20.393292, 8.948380, 5.893469, 3.754950, 2.346669, - 1.470002, 0.920877, - 0.205342}, + std::vector{26.128341, 20.393292, 8.948380, 5.893469, + 3.754950, 2.346669, 1.470002, 0.920877, + 0.205342}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0015513}, - {0.0063905}, - {0.1145629}, - {0.2994371}, - {0.3521206}, - {0.2778605}, - {0.1337351}, - {0.0185435}, - {0.0000418}}, + std::vector{ + 0.0017678, -0.0105872, -0.8421099, 0.0621223, 0.1545816, + -0.3452067, 0.0079966, -0.0001755, 0.0002562, -0.0000273, + -0.0000040, 0.0000048, 0.0000002, 0.0004068, 0.0027730, + -0.1571512, -0.1214073, -0.5375809, -0.2166107, 0.0083744, + -0.0141787, 0.0000999, -0.0000250, 0.0000019, 0.0015513, + 0.0063905, 0.1145629, 0.2994371, 0.3521206, 0.2778605, + 0.1337351, 0.0185435, 0.0000418, 0.0017646, -0.0082616, + -0.1342454, 0.0435913, 1.2541381, -0.7100510, 0.3240586, + 0.0063245, -0.0038509, 0.0004790, 0.0000366, -0.0000453, + -0.0000013, 0.0001927, 0.0013124, -0.0175659, 0.0362728, + -0.3247554, -0.2970315, -0.4556855, 1.5545330, 0.0956067, + 0.0017393, 0.0000250, -0.0009889, 0.0048386, 0.0488660, + -0.0087026, -0.2906574, 0.1455132, -0.8925512, 0.6042882, + 0.9000576, 0.0134554, 0.0002633, -0.0002741, -0.0000319, + 0.0001556, -0.0007636, -0.0065326, 0.0004143, 0.0329187, + -0.0165002, 0.1312451, -0.0922375, -0.0264074, -0.3223327, + -0.4289288, 1.3605195, 0.1630179}, std::vector{5}, std::vector{5})})}, {30, SlaterTypeAtom(30, std::vector{})}, {31, @@ -1305,20 +1406,27 @@ static const std::map k99l_anion{ 0.649165, 0.189877}, std::vector{1, 3, 1, 3, 2, 1, 2, 1, 1, 1, 2, 1, 1}, - std::vector>{ - {0.0016949, 0.0017580, 0.0008658, 0.0001456}, - {-0.0101154, -0.0083853, -0.0042377, -0.0007059}, - {-0.8461626, -0.1174274, -0.0504926, -0.0126634}, - {0.0573561, 0.0178202, 0.0160458, 0.0081243}, - {0.0575343, 0.8250599, 0.0076372, -0.0334700}, - {-0.2422388, -0.5835042, -0.3177262, -0.0521672}, - {-0.0061075, 0.5551403, 0.7089844, 0.2273514}, - {0.0011999, 0.0466384, 1.4378066, 0.2509371}, - {-0.0001216, 0.0010812, -2.2780802, -0.1946874}, - {0.0000328, 0.0005665, -0.0186189, -0.9308754}, - {0.0000074, 0.0001285, -0.0005361, -0.6545178}, - {-0.0000112, -0.0001966, 0.0007160, 2.0211906}, - {-0.0000003, -0.0000054, 0.0000122, 0.0031324}}, + std::vector{ + 0.0016949, -0.0101154, -0.8461626, 0.0573561, 0.0575343, + -0.2422388, -0.0061075, 0.0011999, -0.0001216, 0.0000328, + 0.0000074, -0.0000112, -0.0000003, 0.0046534, 0.0119772, + -0.2345141, -0.2684543, -0.5526942, -0.0088323, 0.0032718, + -0.0021492, 0.0001111, -0.0000787, 0.0000403, -0.0000127, + 0.0017553, 0.0067472, 0.1380717, 0.3353792, 0.3846761, + 0.2433383, 0.0417798, 0.0006191, 0.0000328, 0.0017580, + -0.0083853, -0.1174274, 0.0178202, 0.8250599, -0.5835042, + 0.5551403, 0.0466384, 0.0010812, 0.0005665, 0.0001285, + -0.0001966, -0.0000054, 0.0014404, 0.0038674, -0.0503483, + -0.0208644, -0.5392629, 0.8743654, 0.2438786, 0.1213724, + 0.0019407, -0.0007387, 0.0003525, -0.0001016, 0.0008658, + -0.0042377, -0.0504926, 0.0160458, 0.0076372, -0.3177262, + 0.7089844, 1.4378066, -2.2780802, -0.0186189, -0.0005361, + 0.0007160, 0.0000122, -0.0001581, -0.0004214, 0.0055066, + 0.0011513, 0.0743668, -0.0955657, 0.0156012, -0.1667349, + 0.3475419, 0.4664435, 0.3096848, 0.0278590, 0.0001456, + -0.0007059, -0.0126634, 0.0081243, -0.0334700, -0.0521672, + 0.2273514, 0.2509371, -0.1946874, -0.9308754, -0.6545178, + 2.0211906, 0.0031324}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1326,19 +1434,27 @@ static const std::map k99l_anion{ 11.175979, 4.872316, 4.147271, 2.887329, 1.002528, 0.579895, 0.325798, 0.189877}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2, 2}, - std::vector>{ - {0.0046534, 0.0014404, -0.0001581}, - {0.0119772, 0.0038674, -0.0004214}, - {-0.2345141, -0.0503483, 0.0055066}, - {-0.2684543, -0.0208644, 0.0011513}, - {-0.5526942, -0.5392629, 0.0743668}, - {-0.0088323, 0.8743654, -0.0955657}, - {0.0032718, 0.2438786, 0.0156012}, - {-0.0021492, 0.1213724, -0.1667349}, - {0.0001111, 0.0019407, 0.3475419}, - {-0.0000787, -0.0007387, 0.4664435}, - {0.0000403, 0.0003525, 0.3096848}, - {-0.0000127, -0.0001016, 0.0278590}}, + std::vector{ + 0.0016949, -0.0101154, -0.8461626, 0.0573561, 0.0575343, + -0.2422388, -0.0061075, 0.0011999, -0.0001216, 0.0000328, + 0.0000074, -0.0000112, -0.0000003, 0.0046534, 0.0119772, + -0.2345141, -0.2684543, -0.5526942, -0.0088323, 0.0032718, + -0.0021492, 0.0001111, -0.0000787, 0.0000403, -0.0000127, + 0.0017553, 0.0067472, 0.1380717, 0.3353792, 0.3846761, + 0.2433383, 0.0417798, 0.0006191, 0.0000328, 0.0017580, + -0.0083853, -0.1174274, 0.0178202, 0.8250599, -0.5835042, + 0.5551403, 0.0466384, 0.0010812, 0.0005665, 0.0001285, + -0.0001966, -0.0000054, 0.0014404, 0.0038674, -0.0503483, + -0.0208644, -0.5392629, 0.8743654, 0.2438786, 0.1213724, + 0.0019407, -0.0007387, 0.0003525, -0.0001016, 0.0008658, + -0.0042377, -0.0504926, 0.0160458, 0.0076372, -0.3177262, + 0.7089844, 1.4378066, -2.2780802, -0.0186189, -0.0005361, + 0.0007160, 0.0000122, -0.0001581, -0.0004214, 0.0055066, + 0.0011513, 0.0743668, -0.0955657, 0.0156012, -0.1667349, + 0.3475419, 0.4664435, 0.3096848, 0.0278590, 0.0001456, + -0.0007059, -0.0126634, 0.0081243, -0.0334700, -0.0521672, + 0.2273514, 0.2509371, -0.1946874, -0.9308754, -0.6545178, + 2.0211906, 0.0031324}, std::vector{3, 3, 2}, std::vector{3, 3, 0}), SlaterTypeAtomicShell( 2, @@ -1346,15 +1462,27 @@ static const std::map k99l_anion{ 4.046633, 2.625580, 1.710788, 0.770866, 0.189877}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0017553}, - {0.0067472}, - {0.1380717}, - {0.3353792}, - {0.3846761}, - {0.2433383}, - {0.0417798}, - {0.0006191}, - {0.0000328}}, + std::vector{ + 0.0016949, -0.0101154, -0.8461626, 0.0573561, 0.0575343, + -0.2422388, -0.0061075, 0.0011999, -0.0001216, 0.0000328, + 0.0000074, -0.0000112, -0.0000003, 0.0046534, 0.0119772, + -0.2345141, -0.2684543, -0.5526942, -0.0088323, 0.0032718, + -0.0021492, 0.0001111, -0.0000787, 0.0000403, -0.0000127, + 0.0017553, 0.0067472, 0.1380717, 0.3353792, 0.3846761, + 0.2433383, 0.0417798, 0.0006191, 0.0000328, 0.0017580, + -0.0083853, -0.1174274, 0.0178202, 0.8250599, -0.5835042, + 0.5551403, 0.0466384, 0.0010812, 0.0005665, 0.0001285, + -0.0001966, -0.0000054, 0.0014404, 0.0038674, -0.0503483, + -0.0208644, -0.5392629, 0.8743654, 0.2438786, 0.1213724, + 0.0019407, -0.0007387, 0.0003525, -0.0001016, 0.0008658, + -0.0042377, -0.0504926, 0.0160458, 0.0076372, -0.3177262, + 0.7089844, 1.4378066, -2.2780802, -0.0186189, -0.0005361, + 0.0007160, 0.0000122, -0.0001581, -0.0004214, 0.0055066, + 0.0011513, 0.0743668, -0.0955657, 0.0156012, -0.1667349, + 0.3475419, 0.4664435, 0.3096848, 0.0278590, 0.0001456, + -0.0007059, -0.0126634, 0.0081243, -0.0334700, -0.0521672, + 0.2273514, 0.2509371, -0.1946874, -0.9308754, -0.6545178, + 2.0211906, 0.0031324}, std::vector{5}, std::vector{5})})}, {32, SlaterTypeAtom( @@ -1375,20 +1503,27 @@ static const std::map k99l_anion{ 0.791321, 0.344495}, std::vector{1, 3, 1, 3, 2, 1, 2, 1, 1, 1, 2, 1, 1}, - std::vector>{ - {0.0017574, 0.0018709, -0.0009778, 0.0001840}, - {-0.0105069, -0.0090271, 0.0047956, -0.0008848}, - {-0.8526563, -0.1123216, 0.0514635, -0.0148718}, - {0.0528824, 0.0066706, -0.0130737, 0.0095067}, - {0.0466150, 0.7862753, 0.0072033, -0.0457659}, - {-0.2241071, -0.5875993, 0.3139092, -0.0496572}, - {-0.0035038, 0.6038437, -0.7168634, 0.2625505}, - {0.0005826, 0.0469915, -1.6809075, 0.2651306}, - {-0.0000460, -0.0013647, 2.5018795, -0.0462622}, - {0.0000172, 0.0012179, 0.0283244, -1.2042039}, - {0.0000040, 0.0002602, 0.0003050, -0.5018708}, - {-0.0000062, -0.0004013, -0.0001036, 1.9558819}, - {-0.0000003, -0.0000166, -0.0000186, 0.0042540}}, + std::vector{ + 0.0017574, -0.0105069, -0.8526563, 0.0528824, 0.0466150, + -0.2241071, -0.0035038, 0.0005826, -0.0000460, 0.0000172, + 0.0000040, -0.0000062, -0.0000003, 0.0044823, 0.0116359, + -0.2242463, -0.2609266, -0.5680372, -0.0098169, 0.0058178, + -0.0043946, 0.0004199, -0.0003352, 0.0001247, -0.0000306, + 0.0016417, 0.0066888, 0.1468737, 0.3437621, 0.3884478, + 0.1768956, 0.0651775, 0.0081431, 0.0000998, 0.0018709, + -0.0090271, -0.1123216, 0.0066706, 0.7862753, -0.5875993, + 0.6038437, 0.0469915, -0.0013647, 0.0012179, 0.0002602, + -0.0004013, -0.0000166, 0.0013748, 0.0037326, -0.0475567, + -0.0196224, -0.5480380, 0.8828678, 0.1962189, 0.1531944, + 0.0023050, -0.0007029, 0.0000929, -0.0000304, -0.0009778, + 0.0047956, 0.0514635, -0.0130737, 0.0072033, 0.3139092, + -0.7168634, -1.6809075, 2.5018795, 0.0283244, 0.0003050, + -0.0001036, -0.0000186, -0.0002089, -0.0005687, 0.0068204, + 0.0008369, 0.1028912, -0.0988367, 0.0630848, -0.3141338, + 0.2719311, 0.4497300, 0.3904679, 0.0339316, 0.0001840, + -0.0008848, -0.0148718, 0.0095067, -0.0457659, -0.0496572, + 0.2625505, 0.2651306, -0.0462622, -1.2042039, -0.5018708, + 1.9558819, 0.0042540}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1396,19 +1531,27 @@ static const std::map k99l_anion{ 11.670561, 5.013203, 4.410244, 3.203385, 1.275961, 0.899637, 0.555655, 0.344495}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2, 2}, - std::vector>{ - {0.0044823, 0.0013748, -0.0002089}, - {0.0116359, 0.0037326, -0.0005687}, - {-0.2242463, -0.0475567, 0.0068204}, - {-0.2609266, -0.0196224, 0.0008369}, - {-0.5680372, -0.5480380, 0.1028912}, - {-0.0098169, 0.8828678, -0.0988367}, - {0.0058178, 0.1962189, 0.0630848}, - {-0.0043946, 0.1531944, -0.3141338}, - {0.0004199, 0.0023050, 0.2719311}, - {-0.0003352, -0.0007029, 0.4497300}, - {0.0001247, 0.0000929, 0.3904679}, - {-0.0000306, -0.0000304, 0.0339316}}, + std::vector{ + 0.0017574, -0.0105069, -0.8526563, 0.0528824, 0.0466150, + -0.2241071, -0.0035038, 0.0005826, -0.0000460, 0.0000172, + 0.0000040, -0.0000062, -0.0000003, 0.0044823, 0.0116359, + -0.2242463, -0.2609266, -0.5680372, -0.0098169, 0.0058178, + -0.0043946, 0.0004199, -0.0003352, 0.0001247, -0.0000306, + 0.0016417, 0.0066888, 0.1468737, 0.3437621, 0.3884478, + 0.1768956, 0.0651775, 0.0081431, 0.0000998, 0.0018709, + -0.0090271, -0.1123216, 0.0066706, 0.7862753, -0.5875993, + 0.6038437, 0.0469915, -0.0013647, 0.0012179, 0.0002602, + -0.0004013, -0.0000166, 0.0013748, 0.0037326, -0.0475567, + -0.0196224, -0.5480380, 0.8828678, 0.1962189, 0.1531944, + 0.0023050, -0.0007029, 0.0000929, -0.0000304, -0.0009778, + 0.0047956, 0.0514635, -0.0130737, 0.0072033, 0.3139092, + -0.7168634, -1.6809075, 2.5018795, 0.0283244, 0.0003050, + -0.0001036, -0.0000186, -0.0002089, -0.0005687, 0.0068204, + 0.0008369, 0.1028912, -0.0988367, 0.0630848, -0.3141338, + 0.2719311, 0.4497300, 0.3904679, 0.0339316, 0.0001840, + -0.0008848, -0.0148718, 0.0095067, -0.0457659, -0.0496572, + 0.2625505, 0.2651306, -0.0462622, -1.2042039, -0.5018708, + 1.9558819, 0.0042540}, std::vector{3, 3, 3}, std::vector{3, 3, 0}), SlaterTypeAtomicShell( 2, @@ -1416,15 +1559,27 @@ static const std::map k99l_anion{ 4.263649, 2.969233, 2.331130, 1.493057, 0.344495}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0016417}, - {0.0066888}, - {0.1468737}, - {0.3437621}, - {0.3884478}, - {0.1768956}, - {0.0651775}, - {0.0081431}, - {0.0000998}}, + std::vector{ + 0.0017574, -0.0105069, -0.8526563, 0.0528824, 0.0466150, + -0.2241071, -0.0035038, 0.0005826, -0.0000460, 0.0000172, + 0.0000040, -0.0000062, -0.0000003, 0.0044823, 0.0116359, + -0.2242463, -0.2609266, -0.5680372, -0.0098169, 0.0058178, + -0.0043946, 0.0004199, -0.0003352, 0.0001247, -0.0000306, + 0.0016417, 0.0066888, 0.1468737, 0.3437621, 0.3884478, + 0.1768956, 0.0651775, 0.0081431, 0.0000998, 0.0018709, + -0.0090271, -0.1123216, 0.0066706, 0.7862753, -0.5875993, + 0.6038437, 0.0469915, -0.0013647, 0.0012179, 0.0002602, + -0.0004013, -0.0000166, 0.0013748, 0.0037326, -0.0475567, + -0.0196224, -0.5480380, 0.8828678, 0.1962189, 0.1531944, + 0.0023050, -0.0007029, 0.0000929, -0.0000304, -0.0009778, + 0.0047956, 0.0514635, -0.0130737, 0.0072033, 0.3139092, + -0.7168634, -1.6809075, 2.5018795, 0.0283244, 0.0003050, + -0.0001036, -0.0000186, -0.0002089, -0.0005687, 0.0068204, + 0.0008369, 0.1028912, -0.0988367, 0.0630848, -0.3141338, + 0.2719311, 0.4497300, 0.3904679, 0.0339316, 0.0001840, + -0.0008848, -0.0148718, 0.0095067, -0.0457659, -0.0496572, + 0.2625505, 0.2651306, -0.0462622, -1.2042039, -0.5018708, + 1.9558819, 0.0042540}, std::vector{5}, std::vector{5})})}, {33, SlaterTypeAtom( @@ -1446,61 +1601,83 @@ static const std::map k99l_anion{ 0.884865, 0.383821}, std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1, 1}, - std::vector>{ - {-0.0114407, -0.0464535, -0.0195849, 0.0063761}, - {0.0205968, 0.0502391, 0.0215359, -0.0069607}, - {0.9791607, 0.3937002, 0.1581243, -0.0498408}, - {-0.0248538, -0.1034114, -0.0381069, 0.0134196}, - {0.0637049, -0.8343164, -0.4212188, 0.0844373}, - {-0.0270581, -0.1311350, -0.3198750, 0.1125919}, - {-0.0117261, 0.0674989, 0.2082877, 0.0476326}, - {0.0163492, -0.1061532, 0.9440563, -0.4046830}, - {-0.0011458, 0.0188074, 0.2360044, -0.6373162}, - {-0.0002507, 0.0189987, 0.1766325, 0.2844943}, - {-0.0003647, 0.0204617, 0.1905659, -0.2221690}, - {0.0007579, -0.0457405, -0.4253608, 1.3331490}, - {0.0000044, 0.0000530, 0.0004741, 0.0051822}}, + std::vector{ + -0.0114407, 0.0205968, 0.9791607, -0.0248538, 0.0637049, + -0.0270581, -0.0117261, 0.0163492, -0.0011458, -0.0002507, + -0.0003647, 0.0007579, 0.0000044, -0.0061472, -0.0140127, + 0.3531616, 0.4428732, 0.2960448, 0.0167162, -0.0028990, + 0.0008938, 0.0002287, -0.0002736, -0.0000170, 0.0000077, + 0.0012569, 0.0058336, 0.1209636, 0.1111971, 0.2610695, + 0.4244801, 0.1916791, 0.0095066, 0.0000718, -0.0464535, + 0.0502391, 0.3937002, -0.1034114, -0.8343164, -0.1311350, + 0.0674989, -0.1061532, 0.0188074, 0.0189987, 0.0204617, + -0.0457405, 0.0000530, 0.0038580, 0.0086129, -0.1689808, + -0.2054690, -0.3025554, 0.6102879, 0.5229978, 0.1452139, + -0.0018831, 0.0037339, -0.0004695, 0.0001902, -0.0195849, + 0.0215359, 0.1581243, -0.0381069, -0.4212188, -0.3198750, + 0.2082877, 0.9440563, 0.2360044, 0.1766325, 0.1905659, + -0.4253608, 0.0004741, -0.0008612, -0.0019383, 0.0350403, + 0.0412265, 0.0694743, -0.1635560, -0.1015518, -0.1768701, + -0.5636044, 1.4163594, 0.2463488, 0.0171069, 0.0063761, + -0.0069607, -0.0498408, 0.0134196, 0.0844373, 0.1125919, + 0.0476326, -0.4046830, -0.6373162, 0.2844943, -0.2221690, + 1.3331490, 0.0051822}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{50.139883, 40.762467, 23.845046, 18.871367, 13.517094, 6.273065, 5.431821, 3.943193, - 1.157275, - 0.967964, - 0.560220, - 0.383821}, + 1.157275, 0.967964, 0.560220, 0.383821}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, - std::vector>{ - {-0.0061472, 0.0038580, -0.0008612}, - {-0.0140127, 0.0086129, -0.0019383}, - {0.3531616, -0.1689808, 0.0350403}, - {0.4428732, -0.2054690, 0.0412265}, - {0.2960448, -0.3025554, 0.0694743}, - {0.0167162, 0.6102879, -0.1635560}, - {-0.0028990, 0.5229978, -0.1015518}, - {0.0008938, 0.1452139, -0.1768701}, - {0.0002287, -0.0018831, -0.5636044}, - {-0.0002736, 0.0037339, 1.4163594}, - {-0.0000170, -0.0004695, 0.2463488}, - {0.0000077, 0.0001902, 0.0171069}}, + std::vector{ + -0.0114407, 0.0205968, 0.9791607, -0.0248538, 0.0637049, + -0.0270581, -0.0117261, 0.0163492, -0.0011458, -0.0002507, + -0.0003647, 0.0007579, 0.0000044, -0.0061472, -0.0140127, + 0.3531616, 0.4428732, 0.2960448, 0.0167162, -0.0028990, + 0.0008938, 0.0002287, -0.0002736, -0.0000170, 0.0000077, + 0.0012569, 0.0058336, 0.1209636, 0.1111971, 0.2610695, + 0.4244801, 0.1916791, 0.0095066, 0.0000718, -0.0464535, + 0.0502391, 0.3937002, -0.1034114, -0.8343164, -0.1311350, + 0.0674989, -0.1061532, 0.0188074, 0.0189987, 0.0204617, + -0.0457405, 0.0000530, 0.0038580, 0.0086129, -0.1689808, + -0.2054690, -0.3025554, 0.6102879, 0.5229978, 0.1452139, + -0.0018831, 0.0037339, -0.0004695, 0.0001902, -0.0195849, + 0.0215359, 0.1581243, -0.0381069, -0.4212188, -0.3198750, + 0.2082877, 0.9440563, 0.2360044, 0.1766325, 0.1905659, + -0.4253608, 0.0004741, -0.0008612, -0.0019383, 0.0350403, + 0.0412265, 0.0694743, -0.1635560, -0.1015518, -0.1768701, + -0.5636044, 1.4163594, 0.2463488, 0.0171069, 0.0063761, + -0.0069607, -0.0498408, 0.0134196, 0.0844373, 0.1125919, + 0.0476326, -0.4046830, -0.6373162, 0.2844943, -0.2221690, + 1.3331490, 0.0051822}, std::vector{3, 3, 3}, std::vector{3, 3, 1}), SlaterTypeAtomicShell( 2, - std::vector{ - 32.077423, 24.693333, - 10.836043, 8.023980, 6.771001, 4.513535, 2.963741, - 1.672180, 0.383821}, + std::vector{32.077423, 24.693333, 10.836043, 8.023980, + 6.771001, 4.513535, 2.963741, 1.672180, + 0.383821}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0012569}, - {0.0058336}, - {0.1209636}, - {0.1111971}, - {0.2610695}, - {0.4244801}, - {0.1916791}, - {0.0095066}, - {0.0000718}}, + std::vector{ + -0.0114407, 0.0205968, 0.9791607, -0.0248538, 0.0637049, + -0.0270581, -0.0117261, 0.0163492, -0.0011458, -0.0002507, + -0.0003647, 0.0007579, 0.0000044, -0.0061472, -0.0140127, + 0.3531616, 0.4428732, 0.2960448, 0.0167162, -0.0028990, + 0.0008938, 0.0002287, -0.0002736, -0.0000170, 0.0000077, + 0.0012569, 0.0058336, 0.1209636, 0.1111971, 0.2610695, + 0.4244801, 0.1916791, 0.0095066, 0.0000718, -0.0464535, + 0.0502391, 0.3937002, -0.1034114, -0.8343164, -0.1311350, + 0.0674989, -0.1061532, 0.0188074, 0.0189987, 0.0204617, + -0.0457405, 0.0000530, 0.0038580, 0.0086129, -0.1689808, + -0.2054690, -0.3025554, 0.6102879, 0.5229978, 0.1452139, + -0.0018831, 0.0037339, -0.0004695, 0.0001902, -0.0195849, + 0.0215359, 0.1581243, -0.0381069, -0.4212188, -0.3198750, + 0.2082877, 0.9440563, 0.2360044, 0.1766325, 0.1905659, + -0.4253608, 0.0004741, -0.0008612, -0.0019383, 0.0350403, + 0.0412265, 0.0694743, -0.1635560, -0.1015518, -0.1768701, + -0.5636044, 1.4163594, 0.2463488, 0.0171069, 0.0063761, + -0.0069607, -0.0498408, 0.0134196, 0.0844373, 0.1125919, + 0.0476326, -0.4046830, -0.6373162, 0.2844943, -0.2221690, + 1.3331490, 0.0051822}, std::vector{5}, std::vector{5})})}, {34, SlaterTypeAtom( @@ -1522,61 +1699,83 @@ static const std::map k99l_anion{ 0.991886, 0.450481}, std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1, 1}, - std::vector>{ - {-0.0142700, -0.0459459, -0.0194517, 0.0066499}, - {0.0225967, 0.0498082, 0.0214848, -0.0073084}, - {0.9788984, 0.3920689, 0.1588263, -0.0527793}, - {-0.0263316, -0.1059705, -0.0385701, 0.0139074}, - {0.0693696, -0.8145290, -0.4070736, 0.0874963}, - {-0.0297976, -0.1450358, -0.3171158, 0.1195343}, - {-0.0109904, 0.0692396, 0.3155885, 0.0232068}, - {0.0154286, -0.1117019, 0.7759354, -0.3180606}, - {-0.0005167, 0.0164892, 0.2735161, -0.7305751}, - {0.0006514, 0.0123772, 0.1558354, 0.3583077}, - {0.0005733, 0.0128815, 0.1607989, -0.1444863}, - {-0.0013908, -0.0297076, -0.3711167, 1.2058770}, - {0.0000072, 0.0000218, 0.0003433, 0.0058397}}, + std::vector{ + -0.0142700, 0.0225967, 0.9788984, -0.0263316, 0.0693696, + -0.0297976, -0.0109904, 0.0154286, -0.0005167, 0.0006514, + 0.0005733, -0.0013908, 0.0000072, -0.0060016, -0.0135145, + 0.3472942, 0.4357847, 0.3052341, 0.0200974, -0.0037066, + 0.0011642, 0.0003573, -0.0004351, -0.0000299, 0.0000120, + 0.0012724, 0.0058150, 0.1256747, 0.1218554, 0.2576887, + 0.4281566, 0.1693564, 0.0069414, 0.0000579, -0.0459459, + 0.0498082, 0.3920689, -0.1059705, -0.8145290, -0.1450358, + 0.0692396, -0.1117019, 0.0164892, 0.0123772, 0.0128815, + -0.0297076, 0.0000218, -0.0038152, -0.0084432, 0.1681230, + 0.2033659, 0.3061019, -0.5503386, -0.5603257, -0.1652721, + 0.0043766, -0.0073424, 0.0001133, -0.0000973, -0.0194517, + 0.0214848, 0.1588263, -0.0385701, -0.4070736, -0.3171158, + 0.3155885, 0.7759354, 0.2735161, 0.1558354, 0.1607989, + -0.3711167, 0.0003433, -0.0009383, -0.0020823, 0.0389540, + 0.0458730, 0.0787100, -0.1702394, -0.1206358, -0.2173729, + -0.5105746, 1.3684020, 0.2690489, 0.0164944, 0.0066499, + -0.0073084, -0.0527793, 0.0139074, 0.0874963, 0.1195343, + 0.0232068, -0.3180606, -0.7305751, 0.3583077, -0.1444863, + 1.2058770, 0.0058397}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{52.021585, 42.345087, 24.776042, 19.667209, 14.121030, 6.738664, 5.842328, 4.279773, - 1.344317, - 1.133042, - 0.660219, - 0.450481}, + 1.344317, 1.133042, 0.660219, 0.450481}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, - std::vector>{ - {-0.0060016, -0.0038152, -0.0009383}, - {-0.0135145, -0.0084432, -0.0020823}, - {0.3472942, 0.1681230, 0.0389540}, - {0.4357847, 0.2033659, 0.0458730}, - {0.3052341, 0.3061019, 0.0787100}, - {0.0200974, -0.5503386, -0.1702394}, - {-0.0037066, -0.5603257, -0.1206358}, - {0.0011642, -0.1652721, -0.2173729}, - {0.0003573, 0.0043766, -0.5105746}, - {-0.0004351, -0.0073424, 1.3684020}, - {-0.0000299, 0.0001133, 0.2690489}, - {0.0000120, -0.0000973, 0.0164944}}, + std::vector{ + -0.0142700, 0.0225967, 0.9788984, -0.0263316, 0.0693696, + -0.0297976, -0.0109904, 0.0154286, -0.0005167, 0.0006514, + 0.0005733, -0.0013908, 0.0000072, -0.0060016, -0.0135145, + 0.3472942, 0.4357847, 0.3052341, 0.0200974, -0.0037066, + 0.0011642, 0.0003573, -0.0004351, -0.0000299, 0.0000120, + 0.0012724, 0.0058150, 0.1256747, 0.1218554, 0.2576887, + 0.4281566, 0.1693564, 0.0069414, 0.0000579, -0.0459459, + 0.0498082, 0.3920689, -0.1059705, -0.8145290, -0.1450358, + 0.0692396, -0.1117019, 0.0164892, 0.0123772, 0.0128815, + -0.0297076, 0.0000218, -0.0038152, -0.0084432, 0.1681230, + 0.2033659, 0.3061019, -0.5503386, -0.5603257, -0.1652721, + 0.0043766, -0.0073424, 0.0001133, -0.0000973, -0.0194517, + 0.0214848, 0.1588263, -0.0385701, -0.4070736, -0.3171158, + 0.3155885, 0.7759354, 0.2735161, 0.1558354, 0.1607989, + -0.3711167, 0.0003433, -0.0009383, -0.0020823, 0.0389540, + 0.0458730, 0.0787100, -0.1702394, -0.1206358, -0.2173729, + -0.5105746, 1.3684020, 0.2690489, 0.0164944, 0.0066499, + -0.0073084, -0.0527793, 0.0139074, 0.0874963, 0.1195343, + 0.0232068, -0.3180606, -0.7305751, 0.3583077, -0.1444863, + 1.2058770, 0.0058397}, std::vector{3, 3, 3}, std::vector{3, 3, 2}), SlaterTypeAtomicShell( 2, - std::vector{ - 33.093837, 25.549208, - 11.229189, 8.375129, 6.984656, 4.764977, 3.177210, - 1.747553, 0.450481}, + std::vector{33.093837, 25.549208, 11.229189, 8.375129, + 6.984656, 4.764977, 3.177210, 1.747553, + 0.450481}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0012724}, - {0.0058150}, - {0.1256747}, - {0.1218554}, - {0.2576887}, - {0.4281566}, - {0.1693564}, - {0.0069414}, - {0.0000579}}, + std::vector{ + -0.0142700, 0.0225967, 0.9788984, -0.0263316, 0.0693696, + -0.0297976, -0.0109904, 0.0154286, -0.0005167, 0.0006514, + 0.0005733, -0.0013908, 0.0000072, -0.0060016, -0.0135145, + 0.3472942, 0.4357847, 0.3052341, 0.0200974, -0.0037066, + 0.0011642, 0.0003573, -0.0004351, -0.0000299, 0.0000120, + 0.0012724, 0.0058150, 0.1256747, 0.1218554, 0.2576887, + 0.4281566, 0.1693564, 0.0069414, 0.0000579, -0.0459459, + 0.0498082, 0.3920689, -0.1059705, -0.8145290, -0.1450358, + 0.0692396, -0.1117019, 0.0164892, 0.0123772, 0.0128815, + -0.0297076, 0.0000218, -0.0038152, -0.0084432, 0.1681230, + 0.2033659, 0.3061019, -0.5503386, -0.5603257, -0.1652721, + 0.0043766, -0.0073424, 0.0001133, -0.0000973, -0.0194517, + 0.0214848, 0.1588263, -0.0385701, -0.4070736, -0.3171158, + 0.3155885, 0.7759354, 0.2735161, 0.1558354, 0.1607989, + -0.3711167, 0.0003433, -0.0009383, -0.0020823, 0.0389540, + 0.0458730, 0.0787100, -0.1702394, -0.1206358, -0.2173729, + -0.5105746, 1.3684020, 0.2690489, 0.0164944, 0.0066499, + -0.0073084, -0.0527793, 0.0139074, 0.0874963, 0.1195343, + 0.0232068, -0.3180606, -0.7305751, 0.3583077, -0.1444863, + 1.2058770, 0.0058397}, std::vector{5}, std::vector{5})})}, {35, SlaterTypeAtom( @@ -1598,61 +1797,83 @@ static const std::map k99l_anion{ 1.095425, 0.527883}, std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1, 1}, - std::vector>{ - {-0.0150578, -0.0443478, -0.0188460, 0.0066956}, - {0.0234986, 0.0500429, 0.0217071, -0.0076885}, - {0.9782386, 0.3900522, 0.1592105, -0.0551564}, - {-0.0264291, -0.1054679, -0.0377009, 0.0138228}, - {0.0702309, -0.7780784, -0.3838960, 0.0872892}, - {-0.0295224, -0.1802036, -0.3249610, 0.1275577}, - {-0.0103410, 0.0724452, 0.4192798, -0.0020129}, - {0.0144823, -0.1198624, 0.6001426, -0.2114816}, - {-0.0000133, 0.0168493, 0.3199792, -0.8345737}, - {0.0012247, 0.0101188, 0.1359506, 0.4148850}, - {0.0011040, 0.0100297, 0.1335307, -0.0800800}, - {-0.0027171, -0.0239443, -0.3187011, 1.1030590}, - {0.0000091, 0.0000147, 0.0002369, 0.0061373}}, + std::vector{ + -0.0150578, 0.0234986, 0.9782386, -0.0264291, 0.0702309, + -0.0295224, -0.0103410, 0.0144823, -0.0000133, 0.0012247, + 0.0011040, -0.0027171, 0.0000091, -0.0058597, -0.0130567, + 0.3418309, 0.4290415, 0.3135023, 0.0236377, -0.0044939, + 0.0014399, 0.0005042, -0.0006089, -0.0000392, 0.0000171, + 0.0012191, 0.0056419, 0.1256612, 0.1527871, 0.2505389, + 0.4183793, 0.1492843, 0.0056539, 0.0000481, -0.0443478, + 0.0500429, 0.3900522, -0.1054679, -0.7780784, -0.1802036, + 0.0724452, -0.1198624, 0.0168493, 0.0101188, 0.0100297, + -0.0239443, 0.0000147, -0.0037417, -0.0082078, 0.1669898, + 0.2015111, 0.3080355, -0.4961278, -0.5952576, -0.1810018, + 0.0055083, -0.0084526, 0.0002975, -0.0000505, -0.0188460, + 0.0217071, 0.1592105, -0.0377009, -0.3838960, -0.3249610, + 0.4192798, 0.6001426, 0.3199792, 0.1359506, 0.1335307, + -0.3187011, 0.0002369, -0.0009852, -0.0021588, 0.0418784, + 0.0494357, 0.0858891, -0.1718187, -0.1392965, -0.2545602, + -0.4752443, 1.3427977, 0.2803135, 0.0195208, 0.0066956, + -0.0076885, -0.0551564, 0.0138228, 0.0872892, 0.1275577, + -0.0020129, -0.2114816, -0.8345737, 0.4148850, -0.0800800, + 1.1030590, 0.0061373}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{53.913287, 43.927707, 25.707038, 20.463051, 14.724966, 7.204263, 6.238755, 4.593395, - 1.526346, - 1.291162, - 0.769482, - 0.527883}, + 1.526346, 1.291162, 0.769482, 0.527883}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, - std::vector>{ - {-0.0058597, -0.0037417, -0.0009852}, - {-0.0130567, -0.0082078, -0.0021588}, - {0.3418309, 0.1669898, 0.0418784}, - {0.4290415, 0.2015111, 0.0494357}, - {0.3135023, 0.3080355, 0.0858891}, - {0.0236377, -0.4961278, -0.1718187}, - {-0.0044939, -0.5952576, -0.1392965}, - {0.0014399, -0.1810018, -0.2545602}, - {0.0005042, 0.0055083, -0.4752443}, - {-0.0006089, -0.0084526, 1.3427977}, - {-0.0000392, 0.0002975, 0.2803135}, - {0.0000171, -0.0000505, 0.0195208}}, + std::vector{ + -0.0150578, 0.0234986, 0.9782386, -0.0264291, 0.0702309, + -0.0295224, -0.0103410, 0.0144823, -0.0000133, 0.0012247, + 0.0011040, -0.0027171, 0.0000091, -0.0058597, -0.0130567, + 0.3418309, 0.4290415, 0.3135023, 0.0236377, -0.0044939, + 0.0014399, 0.0005042, -0.0006089, -0.0000392, 0.0000171, + 0.0012191, 0.0056419, 0.1256612, 0.1527871, 0.2505389, + 0.4183793, 0.1492843, 0.0056539, 0.0000481, -0.0443478, + 0.0500429, 0.3900522, -0.1054679, -0.7780784, -0.1802036, + 0.0724452, -0.1198624, 0.0168493, 0.0101188, 0.0100297, + -0.0239443, 0.0000147, -0.0037417, -0.0082078, 0.1669898, + 0.2015111, 0.3080355, -0.4961278, -0.5952576, -0.1810018, + 0.0055083, -0.0084526, 0.0002975, -0.0000505, -0.0188460, + 0.0217071, 0.1592105, -0.0377009, -0.3838960, -0.3249610, + 0.4192798, 0.6001426, 0.3199792, 0.1359506, 0.1335307, + -0.3187011, 0.0002369, -0.0009852, -0.0021588, 0.0418784, + 0.0494357, 0.0858891, -0.1718187, -0.1392965, -0.2545602, + -0.4752443, 1.3427977, 0.2803135, 0.0195208, 0.0066956, + -0.0076885, -0.0551564, 0.0138228, 0.0872892, 0.1275577, + -0.0020129, -0.2114816, -0.8345737, 0.4148850, -0.0800800, + 1.1030590, 0.0061373}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, - std::vector{ - 34.476213, 26.582226, - 11.687116, 8.714807, 7.051196, 4.996404, 3.385056, - 1.843194, 0.527883}, + std::vector{34.476213, 26.582226, 11.687116, 8.714807, + 7.051196, 4.996404, 3.385056, 1.843194, + 0.527883}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0012191}, - {0.0056419}, - {0.1256612}, - {0.1527871}, - {0.2505389}, - {0.4183793}, - {0.1492843}, - {0.0056539}, - {0.0000481}}, + std::vector{ + -0.0150578, 0.0234986, 0.9782386, -0.0264291, 0.0702309, + -0.0295224, -0.0103410, 0.0144823, -0.0000133, 0.0012247, + 0.0011040, -0.0027171, 0.0000091, -0.0058597, -0.0130567, + 0.3418309, 0.4290415, 0.3135023, 0.0236377, -0.0044939, + 0.0014399, 0.0005042, -0.0006089, -0.0000392, 0.0000171, + 0.0012191, 0.0056419, 0.1256612, 0.1527871, 0.2505389, + 0.4183793, 0.1492843, 0.0056539, 0.0000481, -0.0443478, + 0.0500429, 0.3900522, -0.1054679, -0.7780784, -0.1802036, + 0.0724452, -0.1198624, 0.0168493, 0.0101188, 0.0100297, + -0.0239443, 0.0000147, -0.0037417, -0.0082078, 0.1669898, + 0.2015111, 0.3080355, -0.4961278, -0.5952576, -0.1810018, + 0.0055083, -0.0084526, 0.0002975, -0.0000505, -0.0188460, + 0.0217071, 0.1592105, -0.0377009, -0.3838960, -0.3249610, + 0.4192798, 0.6001426, 0.3199792, 0.1359506, 0.1335307, + -0.3187011, 0.0002369, -0.0009852, -0.0021588, 0.0418784, + 0.0494357, 0.0858891, -0.1718187, -0.1392965, -0.2545602, + -0.4752443, 1.3427977, 0.2803135, 0.0195208, 0.0066956, + -0.0076885, -0.0551564, 0.0138228, 0.0872892, 0.1275577, + -0.0020129, -0.2114816, -0.8345737, 0.4148850, -0.0800800, + 1.1030590, 0.0061373}, std::vector{5}, std::vector{5})})}, {36, SlaterTypeAtom(36, std::vector{})}, {37, @@ -1676,23 +1897,31 @@ static const std::map k99l_anion{ 0.481476, 0.250025, 0.138072}, std::vector{1, 3, 1, 4, 2, 3, 4, 3, 2, 2, 3, 2, 2, 2, 2}, - std::vector>{ - {-0.0150512, 0.0464682, 0.0197355, 0.0066518, -0.0009842}, - {0.0224292, -0.0499546, -0.0216153, -0.0073321, 0.0010973}, - {0.9798815, -0.3953952, -0.1620217, -0.0547102, 0.0081028}, - {-0.0250764, 0.1073309, 0.0385223, 0.0117024, -0.0016040}, - {0.0672349, 0.7910330, 0.4339866, 0.1506536, -0.0223578}, - {-0.0275909, 0.1752496, 0.3482654, 0.1415211, -0.0216766}, - {-0.0036978, -0.0281660, -0.1788390, -0.0195187, - -0.0004641}, - {-0.0047748, -0.0501495, 0.4374275, -0.1853446, 0.0428085}, - {0.0107653, 0.1053812, -1.5144490, -0.7145223, 0.1123919}, - {-0.0002960, 0.0016869, 0.0074049, 1.0112855, -0.3718686}, - {-0.0001154, 0.0006514, 0.0032468, 0.0005534, -0.2045309}, - {0.0003552, -0.0020478, -0.0106815, 0.3298020, 0.2220577}, - {0.0000034, -0.0000175, -0.0000746, 0.0003326, 0.5596823}, - {-0.0000021, 0.0000105, 0.0000434, -0.0001714, 0.5195034}, - {0.0000008, -0.0000038, -0.0000155, 0.0000613, 0.0590673}}, + std::vector{ + -0.0150512, 0.0224292, 0.9798815, -0.0250764, 0.0672349, + -0.0275909, -0.0036978, -0.0047748, 0.0107653, -0.0002960, + -0.0001154, 0.0003552, 0.0000034, -0.0000021, 0.0000008, + -0.0062682, -0.0132316, 0.3382369, 0.4181467, 0.3133550, + 0.0341586, -0.0006541, 0.0004972, 0.0000622, -0.0000914, + -0.0000003, 0.0000001, 0.0013195, 0.0058029, 0.1606932, + 0.1633238, 0.3038761, 0.3652525, 0.0936727, 0.0021795, + -0.0000003, 0.0464682, -0.0499546, -0.3953952, 0.1073309, + 0.7910330, 0.1752496, -0.0281660, -0.0501495, 0.1053812, + 0.0016869, 0.0006514, -0.0020478, -0.0000175, 0.0000105, + -0.0000038, -0.0041421, -0.0086167, 0.1716350, 0.2023561, + 0.3189967, -0.3328366, -0.7087529, -0.2493203, 0.0045788, + -0.0072511, 0.0000169, 0.0000007, 0.0197355, -0.0216153, + -0.1620217, 0.0385223, 0.4339866, 0.3482654, -0.1788390, + 0.4374275, -1.5144490, 0.0074049, 0.0032468, -0.0106815, + -0.0000746, 0.0000434, -0.0000155, -0.0014323, -0.0029817, + 0.0554268, 0.0631884, 0.1177236, -0.1625820, -0.2179102, + -0.3569470, -0.5197016, 1.6934874, 0.0062741, 0.0001394, + 0.0066518, -0.0073321, -0.0547102, 0.0117024, 0.1506536, + 0.1415211, -0.0195187, -0.1853446, -0.7145223, 1.0112855, + 0.0005534, 0.3298020, 0.0003326, -0.0001714, 0.0000613, + -0.0009842, 0.0010973, 0.0081028, -0.0016040, -0.0223578, + -0.0216766, -0.0004641, 0.0428085, 0.1123919, -0.3718686, + -0.2045309, 0.2220577, 0.5596823, 0.5195034, 0.0590673}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1701,19 +1930,31 @@ static const std::map k99l_anion{ 15.895409, 9.262586, 7.251847, 5.278655, 1.702362, 1.505340, 0.570910, 0.138072}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, - std::vector>{ - {-0.0062682, -0.0041421, -0.0014323}, - {-0.0132316, -0.0086167, -0.0029817}, - {0.3382369, 0.1716350, 0.0554268}, - {0.4181467, 0.2023561, 0.0631884}, - {0.3133550, 0.3189967, 0.1177236}, - {0.0341586, -0.3328366, -0.1625820}, - {-0.0006541, -0.7087529, -0.2179102}, - {0.0004972, -0.2493203, -0.3569470}, - {0.0000622, 0.0045788, -0.5197016}, - {-0.0000914, -0.0072511, 1.6934874}, - {-0.0000003, 0.0000169, 0.0062741}, - {0.0000001, 0.0000007, 0.0001394}}, + std::vector{ + -0.0150512, 0.0224292, 0.9798815, -0.0250764, 0.0672349, + -0.0275909, -0.0036978, -0.0047748, 0.0107653, -0.0002960, + -0.0001154, 0.0003552, 0.0000034, -0.0000021, 0.0000008, + -0.0062682, -0.0132316, 0.3382369, 0.4181467, 0.3133550, + 0.0341586, -0.0006541, 0.0004972, 0.0000622, -0.0000914, + -0.0000003, 0.0000001, 0.0013195, 0.0058029, 0.1606932, + 0.1633238, 0.3038761, 0.3652525, 0.0936727, 0.0021795, + -0.0000003, 0.0464682, -0.0499546, -0.3953952, 0.1073309, + 0.7910330, 0.1752496, -0.0281660, -0.0501495, 0.1053812, + 0.0016869, 0.0006514, -0.0020478, -0.0000175, 0.0000105, + -0.0000038, -0.0041421, -0.0086167, 0.1716350, 0.2023561, + 0.3189967, -0.3328366, -0.7087529, -0.2493203, 0.0045788, + -0.0072511, 0.0000169, 0.0000007, 0.0197355, -0.0216153, + -0.1620217, 0.0385223, 0.4339866, 0.3482654, -0.1788390, + 0.4374275, -1.5144490, 0.0074049, 0.0032468, -0.0106815, + -0.0000746, 0.0000434, -0.0000155, -0.0014323, -0.0029817, + 0.0554268, 0.0631884, 0.1177236, -0.1625820, -0.2179102, + -0.3569470, -0.5197016, 1.6934874, 0.0062741, 0.0001394, + 0.0066518, -0.0073321, -0.0547102, 0.0117024, 0.1506536, + 0.1415211, -0.0195187, -0.1853446, -0.7145223, 1.0112855, + 0.0005534, 0.3298020, 0.0003326, -0.0001714, 0.0000613, + -0.0009842, 0.0010973, 0.0081028, -0.0016040, -0.0223578, + -0.0216766, -0.0004641, 0.0428085, 0.1123919, -0.3718686, + -0.2045309, 0.2220577, 0.5596823, 0.5195034, 0.0590673}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1721,15 +1962,31 @@ static const std::map k99l_anion{ 7.156927, 5.245780, 3.674489, 2.119550, 0.138072}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0013195}, - {0.0058029}, - {0.1606932}, - {0.1633238}, - {0.3038761}, - {0.3652525}, - {0.0936727}, - {0.0021795}, - {-0.0000003}}, + std::vector{ + -0.0150512, 0.0224292, 0.9798815, -0.0250764, 0.0672349, + -0.0275909, -0.0036978, -0.0047748, 0.0107653, -0.0002960, + -0.0001154, 0.0003552, 0.0000034, -0.0000021, 0.0000008, + -0.0062682, -0.0132316, 0.3382369, 0.4181467, 0.3133550, + 0.0341586, -0.0006541, 0.0004972, 0.0000622, -0.0000914, + -0.0000003, 0.0000001, 0.0013195, 0.0058029, 0.1606932, + 0.1633238, 0.3038761, 0.3652525, 0.0936727, 0.0021795, + -0.0000003, 0.0464682, -0.0499546, -0.3953952, 0.1073309, + 0.7910330, 0.1752496, -0.0281660, -0.0501495, 0.1053812, + 0.0016869, 0.0006514, -0.0020478, -0.0000175, 0.0000105, + -0.0000038, -0.0041421, -0.0086167, 0.1716350, 0.2023561, + 0.3189967, -0.3328366, -0.7087529, -0.2493203, 0.0045788, + -0.0072511, 0.0000169, 0.0000007, 0.0197355, -0.0216153, + -0.1620217, 0.0385223, 0.4339866, 0.3482654, -0.1788390, + 0.4374275, -1.5144490, 0.0074049, 0.0032468, -0.0106815, + -0.0000746, 0.0000434, -0.0000155, -0.0014323, -0.0029817, + 0.0554268, 0.0631884, 0.1177236, -0.1625820, -0.2179102, + -0.3569470, -0.5197016, 1.6934874, 0.0062741, 0.0001394, + 0.0066518, -0.0073321, -0.0547102, 0.0117024, 0.1506536, + 0.1415211, -0.0195187, -0.1853446, -0.7145223, 1.0112855, + 0.0005534, 0.3298020, 0.0003326, -0.0001714, 0.0000613, + -0.0009842, 0.0010973, 0.0081028, -0.0016040, -0.0223578, + -0.0216766, -0.0004641, 0.0428085, 0.1123919, -0.3718686, + -0.2045309, 0.2220577, 0.5596823, 0.5195034, 0.0590673}, std::vector{5}, std::vector{5})})}, {38, SlaterTypeAtom(38, std::vector{})}, {39, @@ -1753,24 +2010,38 @@ static const std::map k99l_anion{ 0.692974, 0.361680, 0.079350}, std::vector{1, 3, 1, 4, 2, 3, 4, 3, 2, 2, 2, 2, 2, 1, 1}, - std::vector>{ - {-0.0182754, 0.0454548, -0.0193772, 0.0070922, -0.0016404}, - {0.0243727, -0.0480450, 0.0210051, -0.0077223, 0.0018058}, - {0.9790433, -0.3928103, 0.1631921, -0.0599715, 0.0140366}, - {-0.0266879, 0.1064778, -0.0359939, 0.0117869, -0.0023834}, - {0.0719088, 0.6999329, -0.3825725, 0.1422969, -0.0384671}, - {-0.0278726, 0.2565795, -0.3734493, 0.1619456, -0.0407286}, - {-0.0031684, -0.0368348, 0.2569323, -0.0464669, 0.0068044}, - {-0.0037266, -0.0587894, -0.1714163, -0.3649806, - 0.1339473}, - {0.0090488, 0.1321206, 1.1670834, -0.5908750, 0.1408412}, - {-0.0001155, 0.0033798, -0.0119384, -0.9124118, - -0.1480929}, - {0.0001078, -0.0029259, 0.0137110, 2.1367505, -0.0086859}, - {-0.0000130, 0.0003116, -0.0011536, 0.1475888, -0.5999492}, - {0.0000011, -0.0000271, 0.0001081, -0.0005864, 0.6069211}, - {-0.0000007, 0.0000173, -0.0000709, 0.0004481, 0.6250722}, - {0.0000000, -0.0000010, 0.0000041, -0.0000220, 0.0028749}}, + std::vector{ + -0.0182754, 0.0243727, 0.9790433, -0.0266879, 0.0719088, + -0.0278726, -0.0031684, -0.0037266, 0.0090488, -0.0001155, + 0.0001078, -0.0000130, 0.0000011, -0.0000007, 0.0000000, + -0.0124540, -0.0161212, -0.1094917, 0.9316712, 0.2280771, + 0.0055852, 0.0039026, -0.0008232, -0.0001255, 0.0001908, + 0.0000164, -0.0000101, 0.0000041, -0.0000012, 0.0008979, + 0.0048905, 0.1768026, 0.0054093, 0.5271644, 0.2202650, + 0.1622557, 0.0026656, 0.0000865, -0.0000387, 0.0000245, + -0.0000007, 0.0454548, -0.0480450, -0.3928103, 0.1064778, + 0.6999329, 0.2565795, -0.0368348, -0.0587894, 0.1321206, + 0.0033798, -0.0029259, 0.0003116, -0.0000271, 0.0000173, + -0.0000010, 0.0168758, 0.0208868, 0.1110579, -0.5058391, + -0.1510063, 0.1775923, 0.7067569, 0.2842479, -0.0029711, + 0.0063396, 0.0000677, -0.0000524, 0.0000239, -0.0000061, + -0.0001963, -0.0010802, -0.0412242, -0.0102746, -0.0965388, + -0.0770593, -0.0304051, 0.2790049, 0.5038534, 0.3291778, + 0.0507976, 0.0006043, -0.0193772, 0.0210051, 0.1631921, + -0.0359939, -0.3825725, -0.3734493, 0.2569323, -0.1714163, + 1.1670834, -0.0119384, 0.0137110, -0.0011536, 0.0001081, + -0.0000709, 0.0000041, -0.0066349, -0.0081255, -0.0433734, + 0.1754897, 0.0512243, -0.1022261, -0.2325234, -0.4365526, + -0.2517369, 1.4699018, 0.0023821, 0.0013401, -0.0005530, + 0.0001216, 0.0070922, -0.0077223, -0.0599715, 0.0117869, + 0.1422969, 0.1619456, -0.0464669, -0.3649806, -0.5908750, + -0.9124118, 2.1367505, 0.1475888, -0.0005864, 0.0004481, + -0.0000220, 0.0010146, 0.0012440, 0.0066175, -0.0264212, + -0.0075245, 0.0157515, 0.0351708, 0.0717711, 0.0291959, + -0.2529652, 0.2172600, 0.4515458, 0.4531274, 0.0591973, + -0.0016404, 0.0018058, 0.0140366, -0.0023834, -0.0384671, + -0.0407286, 0.0068044, 0.1339473, 0.1408412, -0.1480929, + -0.0086859, -0.5999492, 0.6069211, 0.6250722, 0.0028749}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1780,21 +2051,38 @@ static const std::map k99l_anion{ 2.295395, 1.841004, 1.116257, 0.517865, 0.192877, 0.079350}, std::vector{2, 3, 3, 2, 3, 3, 3, 3, 4, 2, 4, 3, 2, 2}, - std::vector>{ - {-0.0124540, 0.0168758, -0.0066349, 0.0010146}, - {-0.0161212, 0.0208868, -0.0081255, 0.0012440}, - {-0.1094917, 0.1110579, -0.0433734, 0.0066175}, - {0.9316712, -0.5058391, 0.1754897, -0.0264212}, - {0.2280771, -0.1510063, 0.0512243, -0.0075245}, - {0.0055852, 0.1775923, -0.1022261, 0.0157515}, - {0.0039026, 0.7067569, -0.2325234, 0.0351708}, - {-0.0008232, 0.2842479, -0.4365526, 0.0717711}, - {-0.0001255, -0.0029711, -0.2517369, 0.0291959}, - {0.0001908, 0.0063396, 1.4699018, -0.2529652}, - {0.0000164, 0.0000677, 0.0023821, 0.2172600}, - {-0.0000101, -0.0000524, 0.0013401, 0.4515458}, - {0.0000041, 0.0000239, -0.0005530, 0.4531274}, - {-0.0000012, -0.0000061, 0.0001216, 0.0591973}}, + std::vector{ + -0.0182754, 0.0243727, 0.9790433, -0.0266879, 0.0719088, + -0.0278726, -0.0031684, -0.0037266, 0.0090488, -0.0001155, + 0.0001078, -0.0000130, 0.0000011, -0.0000007, 0.0000000, + -0.0124540, -0.0161212, -0.1094917, 0.9316712, 0.2280771, + 0.0055852, 0.0039026, -0.0008232, -0.0001255, 0.0001908, + 0.0000164, -0.0000101, 0.0000041, -0.0000012, 0.0008979, + 0.0048905, 0.1768026, 0.0054093, 0.5271644, 0.2202650, + 0.1622557, 0.0026656, 0.0000865, -0.0000387, 0.0000245, + -0.0000007, 0.0454548, -0.0480450, -0.3928103, 0.1064778, + 0.6999329, 0.2565795, -0.0368348, -0.0587894, 0.1321206, + 0.0033798, -0.0029259, 0.0003116, -0.0000271, 0.0000173, + -0.0000010, 0.0168758, 0.0208868, 0.1110579, -0.5058391, + -0.1510063, 0.1775923, 0.7067569, 0.2842479, -0.0029711, + 0.0063396, 0.0000677, -0.0000524, 0.0000239, -0.0000061, + -0.0001963, -0.0010802, -0.0412242, -0.0102746, -0.0965388, + -0.0770593, -0.0304051, 0.2790049, 0.5038534, 0.3291778, + 0.0507976, 0.0006043, -0.0193772, 0.0210051, 0.1631921, + -0.0359939, -0.3825725, -0.3734493, 0.2569323, -0.1714163, + 1.1670834, -0.0119384, 0.0137110, -0.0011536, 0.0001081, + -0.0000709, 0.0000041, -0.0066349, -0.0081255, -0.0433734, + 0.1754897, 0.0512243, -0.1022261, -0.2325234, -0.4365526, + -0.2517369, 1.4699018, 0.0023821, 0.0013401, -0.0005530, + 0.0001216, 0.0070922, -0.0077223, -0.0599715, 0.0117869, + 0.1422969, 0.1619456, -0.0464669, -0.3649806, -0.5908750, + -0.9124118, 2.1367505, 0.1475888, -0.0005864, 0.0004481, + -0.0000220, 0.0010146, 0.0012440, 0.0066175, -0.0264212, + -0.0075245, 0.0157515, 0.0351708, 0.0717711, 0.0291959, + -0.2529652, 0.2172600, 0.4515458, 0.4531274, 0.0591973, + -0.0016404, 0.0018058, 0.0140366, -0.0023834, -0.0384671, + -0.0407286, 0.0068044, 0.1339473, 0.1408412, -0.1480929, + -0.0086859, -0.5999492, 0.6069211, 0.6250722, 0.0028749}, std::vector{3, 3, 3, 1}, std::vector{3, 3, 3, 0}), SlaterTypeAtomicShell( 2, @@ -1802,18 +2090,38 @@ static const std::map k99l_anion{ 8.392388, 6.961804, 4.566537, 2.573134, 1.539634, 0.923170, 0.533884, 0.079350}, std::vector{3, 4, 3, 4, 3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0008979, -0.0001963}, - {0.0048905, -0.0010802}, - {0.1768026, -0.0412242}, - {0.0054093, -0.0102746}, - {0.5271644, -0.0965388}, - {0.2202650, -0.0770593}, - {0.1622557, -0.0304051}, - {0.0026656, 0.2790049}, - {0.0000865, 0.5038534}, - {-0.0000387, 0.3291778}, - {0.0000245, 0.0507976}, - {-0.0000007, 0.0006043}}, + std::vector{ + -0.0182754, 0.0243727, 0.9790433, -0.0266879, 0.0719088, + -0.0278726, -0.0031684, -0.0037266, 0.0090488, -0.0001155, + 0.0001078, -0.0000130, 0.0000011, -0.0000007, 0.0000000, + -0.0124540, -0.0161212, -0.1094917, 0.9316712, 0.2280771, + 0.0055852, 0.0039026, -0.0008232, -0.0001255, 0.0001908, + 0.0000164, -0.0000101, 0.0000041, -0.0000012, 0.0008979, + 0.0048905, 0.1768026, 0.0054093, 0.5271644, 0.2202650, + 0.1622557, 0.0026656, 0.0000865, -0.0000387, 0.0000245, + -0.0000007, 0.0454548, -0.0480450, -0.3928103, 0.1064778, + 0.6999329, 0.2565795, -0.0368348, -0.0587894, 0.1321206, + 0.0033798, -0.0029259, 0.0003116, -0.0000271, 0.0000173, + -0.0000010, 0.0168758, 0.0208868, 0.1110579, -0.5058391, + -0.1510063, 0.1775923, 0.7067569, 0.2842479, -0.0029711, + 0.0063396, 0.0000677, -0.0000524, 0.0000239, -0.0000061, + -0.0001963, -0.0010802, -0.0412242, -0.0102746, -0.0965388, + -0.0770593, -0.0304051, 0.2790049, 0.5038534, 0.3291778, + 0.0507976, 0.0006043, -0.0193772, 0.0210051, 0.1631921, + -0.0359939, -0.3825725, -0.3734493, 0.2569323, -0.1714163, + 1.1670834, -0.0119384, 0.0137110, -0.0011536, 0.0001081, + -0.0000709, 0.0000041, -0.0066349, -0.0081255, -0.0433734, + 0.1754897, 0.0512243, -0.1022261, -0.2325234, -0.4365526, + -0.2517369, 1.4699018, 0.0023821, 0.0013401, -0.0005530, + 0.0001216, 0.0070922, -0.0077223, -0.0599715, 0.0117869, + 0.1422969, 0.1619456, -0.0464669, -0.3649806, -0.5908750, + -0.9124118, 2.1367505, 0.1475888, -0.0005864, 0.0004481, + -0.0000220, 0.0010146, 0.0012440, 0.0066175, -0.0264212, + -0.0075245, 0.0157515, 0.0351708, 0.0717711, 0.0291959, + -0.2529652, 0.2172600, 0.4515458, 0.4531274, 0.0591973, + -0.0016404, 0.0018058, 0.0140366, -0.0023834, -0.0384671, + -0.0407286, 0.0068044, 0.1339473, 0.1408412, -0.1480929, + -0.0086859, -0.5999492, 0.6069211, 0.6250722, 0.0028749}, std::vector{5, 1}, std::vector{5, 0})})}, {40, SlaterTypeAtom( @@ -1835,24 +2143,34 @@ static const std::map k99l_anion{ 1.959441, 0.685741, 0.366699, 0.186704}, std::vector{1, 3, 1, 4, 2, 3, 4, 3, 2, 2, 2, 2, 2, 2, 1}, - std::vector>{ - {-0.0197051, 0.0452642, -0.0193672, 0.0072202, -0.0013063}, - {0.0251466, -0.0472109, 0.0207317, -0.0077793, 0.0014301}, - {0.9787454, -0.3920777, 0.1639758, -0.0614383, 0.0111611}, - {-0.0274623, 0.1059963, -0.0357500, 0.0117295, -0.0018523}, - {0.0744913, 0.6707022, -0.3660594, 0.1370423, -0.0253373}, - {-0.0287005, 0.2811478, -0.3790909, 0.1671284, -0.0318586}, - {-0.0030744, -0.0385862, 0.2790722, -0.0412189, - -0.0009738}, - {-0.0031680, -0.0556716, -0.0169612, -0.4668059, - 0.1262526}, - {0.0085295, 0.1355351, 0.9874193, -0.4789560, 0.0992254}, - {-0.0000634, 0.0012005, 0.0015454, -0.2084663, -0.0134847}, - {0.0000252, -0.0004107, 0.0044455, 1.3595031, -0.1736661}, - {-0.0000056, 0.0000800, -0.0003575, 0.1965534, -0.2657894}, - {0.0000002, -0.0000050, 0.0000420, 0.0002784, 0.4874538}, - {-0.0000001, 0.0000042, -0.0000335, 0.0000454, 0.4249767}, - {0.0000000, -0.0000024, 0.0000189, -0.0000393, 0.2309974}}, + std::vector{ + -0.0197051, 0.0251466, 0.9787454, -0.0274623, 0.0744913, + -0.0287005, -0.0030744, -0.0031680, 0.0085295, -0.0000634, + 0.0000252, -0.0000056, 0.0000002, -0.0000001, 0.0000000, + -0.0030051, -0.0072010, 0.3214929, 0.3844645, 0.3227414, + 0.0615132, 0.0016671, -0.0002697, -0.0001622, 0.0001902, + 0.0000087, -0.0000017, 0.0008059, 0.0044072, 0.0821292, + 0.1100197, 0.5690147, 0.2165166, 0.1095572, 0.0030234, + 0.0000887, 0.0000807, 0.0000054, 0.0000011, 0.0452642, + -0.0472109, -0.3920777, 0.1059963, 0.6707022, 0.2811478, + -0.0385862, -0.0556716, 0.1355351, 0.0012005, -0.0004107, + 0.0000800, -0.0000050, 0.0000042, -0.0000024, -0.0023612, + -0.0055707, 0.1701449, 0.1914235, 0.3291544, -0.2437134, + -0.7618044, -0.2794925, 0.0040894, -0.0069743, 0.0000028, + 0.0000015, -0.0001893, -0.0010483, -0.0048241, -0.0467264, + -0.1193854, -0.0843227, -0.0227410, 0.2301344, 0.4476480, + 0.3855142, 0.1184603, 0.0008638, -0.0193672, 0.0207317, + 0.1639758, -0.0357500, -0.3660594, -0.3790909, 0.2790722, + -0.0169612, 0.9874193, 0.0015454, 0.0044455, -0.0003575, + 0.0000420, -0.0000335, 0.0000189, -0.0010139, -0.0023878, + 0.0660290, 0.0715090, 0.1489441, -0.1672794, -0.2769802, + -0.4809022, -0.7835793, 2.0272951, 0.0050135, 0.0000241, + 0.0072202, -0.0077793, -0.0614383, 0.0117295, 0.1370423, + 0.1671284, -0.0412189, -0.4668059, -0.4789560, -0.2084663, + 1.3595031, 0.1965534, 0.0002784, 0.0000454, -0.0000393, + -0.0013063, 0.0014301, 0.0111611, -0.0018523, -0.0253373, + -0.0318586, -0.0009738, 0.1262526, 0.0992254, -0.0134847, + -0.1736661, -0.2657894, 0.4874538, 0.4249767, 0.2309974}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1861,19 +2179,34 @@ static const std::map k99l_anion{ 17.824462, 11.572641, 8.371764, 6.151678, 2.061198, 1.843327, 0.677908, 0.186704}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, - std::vector>{ - {-0.0030051, -0.0023612, -0.0010139}, - {-0.0072010, -0.0055707, -0.0023878}, - {0.3214929, 0.1701449, 0.0660290}, - {0.3844645, 0.1914235, 0.0715090}, - {0.3227414, 0.3291544, 0.1489441}, - {0.0615132, -0.2437134, -0.1672794}, - {0.0016671, -0.7618044, -0.2769802}, - {-0.0002697, -0.2794925, -0.4809022}, - {-0.0001622, 0.0040894, -0.7835793}, - {0.0001902, -0.0069743, 2.0272951}, - {0.0000087, 0.0000028, 0.0050135}, - {-0.0000017, 0.0000015, 0.0000241}}, + std::vector{ + -0.0197051, 0.0251466, 0.9787454, -0.0274623, 0.0744913, + -0.0287005, -0.0030744, -0.0031680, 0.0085295, -0.0000634, + 0.0000252, -0.0000056, 0.0000002, -0.0000001, 0.0000000, + -0.0030051, -0.0072010, 0.3214929, 0.3844645, 0.3227414, + 0.0615132, 0.0016671, -0.0002697, -0.0001622, 0.0001902, + 0.0000087, -0.0000017, 0.0008059, 0.0044072, 0.0821292, + 0.1100197, 0.5690147, 0.2165166, 0.1095572, 0.0030234, + 0.0000887, 0.0000807, 0.0000054, 0.0000011, 0.0452642, + -0.0472109, -0.3920777, 0.1059963, 0.6707022, 0.2811478, + -0.0385862, -0.0556716, 0.1355351, 0.0012005, -0.0004107, + 0.0000800, -0.0000050, 0.0000042, -0.0000024, -0.0023612, + -0.0055707, 0.1701449, 0.1914235, 0.3291544, -0.2437134, + -0.7618044, -0.2794925, 0.0040894, -0.0069743, 0.0000028, + 0.0000015, -0.0001893, -0.0010483, -0.0048241, -0.0467264, + -0.1193854, -0.0843227, -0.0227410, 0.2301344, 0.4476480, + 0.3855142, 0.1184603, 0.0008638, -0.0193672, 0.0207317, + 0.1639758, -0.0357500, -0.3660594, -0.3790909, 0.2790722, + -0.0169612, 0.9874193, 0.0015454, 0.0044455, -0.0003575, + 0.0000420, -0.0000335, 0.0000189, -0.0010139, -0.0023878, + 0.0660290, 0.0715090, 0.1489441, -0.1672794, -0.2769802, + -0.4809022, -0.7835793, 2.0272951, 0.0050135, 0.0000241, + 0.0072202, -0.0077793, -0.0614383, 0.0117295, 0.1370423, + 0.1671284, -0.0412189, -0.4668059, -0.4789560, -0.2084663, + 1.3595031, 0.1965534, 0.0002784, 0.0000454, -0.0000393, + -0.0013063, 0.0014301, 0.0111611, -0.0018523, -0.0253373, + -0.0318586, -0.0009738, 0.1262526, 0.0992254, -0.0134847, + -0.1736661, -0.2657894, 0.4874538, 0.4249767, 0.2309974}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1881,18 +2214,34 @@ static const std::map k99l_anion{ 8.478264, 6.944099, 4.634623, 2.960983, 1.857180, 1.129865, 0.668007, 0.186704}, std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0008059, -0.0001893}, - {0.0044072, -0.0010483}, - {0.0821292, -0.0048241}, - {0.1100197, -0.0467264}, - {0.5690147, -0.1193854}, - {0.2165166, -0.0843227}, - {0.1095572, -0.0227410}, - {0.0030234, 0.2301344}, - {0.0000887, 0.4476480}, - {0.0000807, 0.3855142}, - {0.0000054, 0.1184603}, - {0.0000011, 0.0008638}}, + std::vector{ + -0.0197051, 0.0251466, 0.9787454, -0.0274623, 0.0744913, + -0.0287005, -0.0030744, -0.0031680, 0.0085295, -0.0000634, + 0.0000252, -0.0000056, 0.0000002, -0.0000001, 0.0000000, + -0.0030051, -0.0072010, 0.3214929, 0.3844645, 0.3227414, + 0.0615132, 0.0016671, -0.0002697, -0.0001622, 0.0001902, + 0.0000087, -0.0000017, 0.0008059, 0.0044072, 0.0821292, + 0.1100197, 0.5690147, 0.2165166, 0.1095572, 0.0030234, + 0.0000887, 0.0000807, 0.0000054, 0.0000011, 0.0452642, + -0.0472109, -0.3920777, 0.1059963, 0.6707022, 0.2811478, + -0.0385862, -0.0556716, 0.1355351, 0.0012005, -0.0004107, + 0.0000800, -0.0000050, 0.0000042, -0.0000024, -0.0023612, + -0.0055707, 0.1701449, 0.1914235, 0.3291544, -0.2437134, + -0.7618044, -0.2794925, 0.0040894, -0.0069743, 0.0000028, + 0.0000015, -0.0001893, -0.0010483, -0.0048241, -0.0467264, + -0.1193854, -0.0843227, -0.0227410, 0.2301344, 0.4476480, + 0.3855142, 0.1184603, 0.0008638, -0.0193672, 0.0207317, + 0.1639758, -0.0357500, -0.3660594, -0.3790909, 0.2790722, + -0.0169612, 0.9874193, 0.0015454, 0.0044455, -0.0003575, + 0.0000420, -0.0000335, 0.0000189, -0.0010139, -0.0023878, + 0.0660290, 0.0715090, 0.1489441, -0.1672794, -0.2769802, + -0.4809022, -0.7835793, 2.0272951, 0.0050135, 0.0000241, + 0.0072202, -0.0077793, -0.0614383, 0.0117295, 0.1370423, + 0.1671284, -0.0412189, -0.4668059, -0.4789560, -0.2084663, + 1.3595031, 0.1965534, 0.0002784, 0.0000454, -0.0000393, + -0.0013063, 0.0014301, 0.0111611, -0.0018523, -0.0253373, + -0.0318586, -0.0009738, 0.1262526, 0.0992254, -0.0134847, + -0.1736661, -0.2657894, 0.4874538, 0.4249767, 0.2309974}, std::vector{5, 3}, std::vector{5, 0})})}, {41, SlaterTypeAtom( @@ -1914,23 +2263,34 @@ static const std::map k99l_anion{ 2.110581, 0.708176, 0.373352, 0.186523}, std::vector{1, 3, 1, 4, 2, 3, 4, 3, 2, 2, 2, 2, 2, 2, 1}, - std::vector>{ - {-0.0205455, 0.0444095, -0.0190613, 0.0072548, -0.0012790}, - {0.0256215, -0.0463009, 0.0204248, -0.0078252, 0.0014018}, - {0.9780452, -0.3905523, 0.1643599, -0.0629156, 0.0111381}, - {-0.0282982, 0.1052952, -0.0352373, 0.0117639, -0.0018104}, - {0.0770330, 0.6398451, -0.3486597, 0.1318855, -0.0236862}, - {-0.0293059, 0.3067306, -0.3859970, 0.1727030, -0.0320344}, - {-0.0030107, -0.0429903, 0.3038131, -0.0455898, - -0.0004446}, - {-0.0029777, -0.0574503, 0.0556090, -0.5549741, 0.1400280}, - {0.0082630, 0.1466040, 0.8846437, -0.4477064, 0.0886842}, - {-0.0000170, 0.0012885, 0.0024238, -0.2632190, -0.0183359}, - {0.0000100, -0.0006233, 0.0043749, 1.4044997, -0.1537283}, - {0.0000000, 0.0000966, -0.0001634, 0.2553177, -0.2690566}, - {-0.0000002, -0.0000043, 0.0000342, 0.0003490, 0.4770890}, - {0.0000003, 0.0000035, -0.0000270, -0.0000293, 0.4301772}, - {-0.0000002, -0.0000019, 0.0000150, 0.0000010, 0.2310141}}, + std::vector{ + -0.0205455, 0.0256215, 0.9780452, -0.0282982, 0.0770330, + -0.0293059, -0.0030107, -0.0029777, 0.0082630, -0.0000170, + 0.0000100, 0.0000000, -0.0000002, 0.0000003, -0.0000002, + -0.0045591, -0.0098892, 0.3242591, 0.3821090, 0.2756111, + 0.1067299, 0.0026266, -0.0003100, -0.0000747, 0.0000724, + 0.0000040, -0.0000007, 0.0007886, 0.0042106, 0.0306833, + 0.1788440, 0.5782014, 0.1831509, 0.1112117, 0.0025507, + 0.0001239, 0.0000291, 0.0000159, -0.0000005, 0.0444095, + -0.0463009, -0.3905523, 0.1052952, 0.6398451, 0.3067306, + -0.0429903, -0.0574503, 0.1466040, 0.0012885, -0.0006233, + 0.0000966, -0.0000043, 0.0000035, -0.0000019, -0.0036751, + -0.0078177, 0.1866532, 0.2068725, 0.3441840, -0.2546100, + -0.7715525, -0.2972796, 0.0047976, -0.0082080, -0.0000033, + 0.0000025, -0.0002121, -0.0011547, -0.0003048, -0.0597304, + -0.1395082, -0.0973164, 0.0009345, 0.3030998, 0.4631073, + 0.3235849, 0.0737649, 0.0002410, -0.0190613, 0.0204248, + 0.1643599, -0.0352373, -0.3486597, -0.3859970, 0.3038131, + 0.0556090, 0.8846437, 0.0024238, 0.0043749, -0.0001634, + 0.0000342, -0.0000270, 0.0000150, -0.0017471, -0.0037126, + 0.0804228, 0.0856723, 0.1775524, -0.2024140, -0.2902968, + -0.5140535, -0.7846228, 2.0491495, 0.0048972, 0.0000504, + 0.0072548, -0.0078252, -0.0629156, 0.0117639, 0.1318855, + 0.1727030, -0.0455898, -0.5549741, -0.4477064, -0.2632190, + 1.4044997, 0.2553177, 0.0003490, -0.0000293, 0.0000010, + -0.0012790, 0.0014018, 0.0111381, -0.0018104, -0.0236862, + -0.0320344, -0.0004446, 0.1400280, 0.0886842, -0.0183359, + -0.1537283, -0.2690566, 0.4770890, 0.4301772, 0.2310141}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1939,19 +2299,34 @@ static const std::map k99l_anion{ 18.350796, 13.080766, 8.775199, 6.467897, 2.204689, 1.967866, 0.739804, 0.186523}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, - std::vector>{ - {-0.0045591, -0.0036751, -0.0017471}, - {-0.0098892, -0.0078177, -0.0037126}, - {0.3242591, 0.1866532, 0.0804228}, - {0.3821090, 0.2068725, 0.0856723}, - {0.2756111, 0.3441840, 0.1775524}, - {0.1067299, -0.2546100, -0.2024140}, - {0.0026266, -0.7715525, -0.2902968}, - {-0.0003100, -0.2972796, -0.5140535}, - {-0.0000747, 0.0047976, -0.7846228}, - {0.0000724, -0.0082080, 2.0491495}, - {0.0000040, -0.0000033, 0.0048972}, - {-0.0000007, 0.0000025, 0.0000504}}, + std::vector{ + -0.0205455, 0.0256215, 0.9780452, -0.0282982, 0.0770330, + -0.0293059, -0.0030107, -0.0029777, 0.0082630, -0.0000170, + 0.0000100, 0.0000000, -0.0000002, 0.0000003, -0.0000002, + -0.0045591, -0.0098892, 0.3242591, 0.3821090, 0.2756111, + 0.1067299, 0.0026266, -0.0003100, -0.0000747, 0.0000724, + 0.0000040, -0.0000007, 0.0007886, 0.0042106, 0.0306833, + 0.1788440, 0.5782014, 0.1831509, 0.1112117, 0.0025507, + 0.0001239, 0.0000291, 0.0000159, -0.0000005, 0.0444095, + -0.0463009, -0.3905523, 0.1052952, 0.6398451, 0.3067306, + -0.0429903, -0.0574503, 0.1466040, 0.0012885, -0.0006233, + 0.0000966, -0.0000043, 0.0000035, -0.0000019, -0.0036751, + -0.0078177, 0.1866532, 0.2068725, 0.3441840, -0.2546100, + -0.7715525, -0.2972796, 0.0047976, -0.0082080, -0.0000033, + 0.0000025, -0.0002121, -0.0011547, -0.0003048, -0.0597304, + -0.1395082, -0.0973164, 0.0009345, 0.3030998, 0.4631073, + 0.3235849, 0.0737649, 0.0002410, -0.0190613, 0.0204248, + 0.1643599, -0.0352373, -0.3486597, -0.3859970, 0.3038131, + 0.0556090, 0.8846437, 0.0024238, 0.0043749, -0.0001634, + 0.0000342, -0.0000270, 0.0000150, -0.0017471, -0.0037126, + 0.0804228, 0.0856723, 0.1775524, -0.2024140, -0.2902968, + -0.5140535, -0.7846228, 2.0491495, 0.0048972, 0.0000504, + 0.0072548, -0.0078252, -0.0629156, 0.0117639, 0.1318855, + 0.1727030, -0.0455898, -0.5549741, -0.4477064, -0.2632190, + 1.4044997, 0.2553177, 0.0003490, -0.0000293, 0.0000010, + -0.0012790, 0.0014018, 0.0111381, -0.0018104, -0.0236862, + -0.0320344, -0.0004446, 0.1400280, 0.0886842, -0.0183359, + -0.1537283, -0.2690566, 0.4770890, 0.4301772, 0.2310141}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1959,18 +2334,34 @@ static const std::map k99l_anion{ 8.597817, 7.171274, 4.931586, 2.978717, 1.889005, 1.179953, 0.726010, 0.186523}, std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0007886, -0.0002121}, - {0.0042106, -0.0011547}, - {0.0306833, -0.0003048}, - {0.1788440, -0.0597304}, - {0.5782014, -0.1395082}, - {0.1831509, -0.0973164}, - {0.1112117, 0.0009345}, - {0.0025507, 0.3030998}, - {0.0001239, 0.4631073}, - {0.0000291, 0.3235849}, - {0.0000159, 0.0737649}, - {-0.0000005, 0.0002410}}, + std::vector{ + -0.0205455, 0.0256215, 0.9780452, -0.0282982, 0.0770330, + -0.0293059, -0.0030107, -0.0029777, 0.0082630, -0.0000170, + 0.0000100, 0.0000000, -0.0000002, 0.0000003, -0.0000002, + -0.0045591, -0.0098892, 0.3242591, 0.3821090, 0.2756111, + 0.1067299, 0.0026266, -0.0003100, -0.0000747, 0.0000724, + 0.0000040, -0.0000007, 0.0007886, 0.0042106, 0.0306833, + 0.1788440, 0.5782014, 0.1831509, 0.1112117, 0.0025507, + 0.0001239, 0.0000291, 0.0000159, -0.0000005, 0.0444095, + -0.0463009, -0.3905523, 0.1052952, 0.6398451, 0.3067306, + -0.0429903, -0.0574503, 0.1466040, 0.0012885, -0.0006233, + 0.0000966, -0.0000043, 0.0000035, -0.0000019, -0.0036751, + -0.0078177, 0.1866532, 0.2068725, 0.3441840, -0.2546100, + -0.7715525, -0.2972796, 0.0047976, -0.0082080, -0.0000033, + 0.0000025, -0.0002121, -0.0011547, -0.0003048, -0.0597304, + -0.1395082, -0.0973164, 0.0009345, 0.3030998, 0.4631073, + 0.3235849, 0.0737649, 0.0002410, -0.0190613, 0.0204248, + 0.1643599, -0.0352373, -0.3486597, -0.3859970, 0.3038131, + 0.0556090, 0.8846437, 0.0024238, 0.0043749, -0.0001634, + 0.0000342, -0.0000270, 0.0000150, -0.0017471, -0.0037126, + 0.0804228, 0.0856723, 0.1775524, -0.2024140, -0.2902968, + -0.5140535, -0.7846228, 2.0491495, 0.0048972, 0.0000504, + 0.0072548, -0.0078252, -0.0629156, 0.0117639, 0.1318855, + 0.1727030, -0.0455898, -0.5549741, -0.4477064, -0.2632190, + 1.4044997, 0.2553177, 0.0003490, -0.0000293, 0.0000010, + -0.0012790, 0.0014018, 0.0111381, -0.0018104, -0.0236862, + -0.0320344, -0.0004446, 0.1400280, 0.0886842, -0.0183359, + -0.1537283, -0.2690566, 0.4770890, 0.4301772, 0.2310141}, std::vector{5, 4}, std::vector{5, 0})})}, {42, SlaterTypeAtom( @@ -1992,24 +2383,34 @@ static const std::map k99l_anion{ 2.127438, 0.728567, 0.379287, 0.185662}, std::vector{1, 3, 1, 4, 2, 3, 4, 3, 2, 2, 2, 2, 2, 2, 1}, - std::vector>{ - {-0.0213710, 0.0421866, -0.0181415, 0.0070173, -0.0011926}, - {0.0267711, -0.0455240, 0.0201565, -0.0078732, 0.0013757}, - {0.9761296, -0.3864815, 0.1635538, -0.0637235, 0.0108980}, - {-0.0293565, 0.1020802, -0.0336357, 0.0110641, -0.0014516}, - {0.0810435, 0.5941859, -0.3162384, 0.1185503, -0.0198315}, - {-0.0308380, 0.3437923, -0.3881068, 0.1757280, -0.0318419}, - {-0.0032777, -0.0447979, 0.2936241, -0.0254055, - -0.0136830}, - {-0.0012007, -0.0377410, 0.3147814, -0.4567790, 0.1474970}, - {0.0078045, 0.1431093, 0.4532044, 0.1472042, -0.0012754}, - {-0.0006231, -0.0012863, 0.1720172, -0.8237343, 0.0833306}, - {0.0000261, -0.0000459, 0.0044871, 1.3457781, -0.2205734}, - {-0.0000075, -0.0000176, -0.0002503, 0.1807776, - -0.2000181}, - {0.0000005, 0.0000004, 0.0000391, 0.0001479, 0.4642576}, - {-0.0000004, -0.0000002, -0.0000308, 0.0000492, 0.4373041}, - {0.0000002, 0.0000001, 0.0000170, -0.0000363, 0.2335787}}, + std::vector{ + -0.0213710, 0.0267711, 0.9761296, -0.0293565, 0.0810435, + -0.0308380, -0.0032777, -0.0012007, 0.0078045, -0.0006231, + 0.0000261, -0.0000075, 0.0000005, -0.0000004, 0.0000002, + -0.0058081, -0.0118127, 0.3049834, 0.3639126, 0.2956090, + 0.1275620, 0.0017506, -0.0000057, 0.0000386, -0.0000898, + 0.0000004, -0.0000001, 0.0007861, 0.0041804, 0.0090645, + 0.1920552, 0.6094473, 0.1876679, 0.0819115, 0.0014811, + 0.0001400, -0.0000559, 0.0000104, -0.0000008, 0.0421866, + -0.0455240, -0.3864815, 0.1020802, 0.5941859, 0.3437923, + -0.0447979, -0.0377410, 0.1431093, -0.0012863, -0.0000459, + -0.0000176, 0.0000004, -0.0000002, 0.0000001, -0.0042985, + -0.0086949, 0.1688305, 0.1844057, 0.3179430, -0.1740115, + -0.7720077, -0.3098511, 0.0061042, -0.0103714, -0.0000169, + 0.0000039, -0.0002362, -0.0012839, 0.0038317, -0.0644005, + -0.1656614, -0.1183450, 0.0396706, 0.3553647, 0.4636800, + 0.2782379, 0.0465181, 0.0001190, -0.0181415, 0.0201565, + 0.1635538, -0.0336357, -0.3162384, -0.3881068, 0.2936241, + 0.3147814, 0.4532044, 0.1720172, 0.0044871, -0.0002503, + 0.0000391, -0.0000308, 0.0000170, -0.0020736, -0.0041973, + 0.0740938, 0.0767276, 0.1666213, -0.1686733, -0.2941074, + -0.5462047, -0.7423118, 2.0297033, 0.0058845, 0.0000907, + 0.0070173, -0.0078732, -0.0637235, 0.0110641, 0.1185503, + 0.1757280, -0.0254055, -0.4567790, 0.1472042, -0.8237343, + 1.3457781, 0.1807776, 0.0001479, 0.0000492, -0.0000363, + -0.0011926, 0.0013757, 0.0108980, -0.0014516, -0.0198315, + -0.0318419, -0.0136830, 0.1474970, -0.0012754, 0.0833306, + -0.2205734, -0.2000181, 0.4642576, 0.4373041, 0.2335787}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2018,19 +2419,34 @@ static const std::map k99l_anion{ 19.316894, 13.511969, 9.137267, 6.780455, 2.368037, 2.109289, 0.851790, 0.185662}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, - std::vector>{ - {-0.0058081, -0.0042985, -0.0020736}, - {-0.0118127, -0.0086949, -0.0041973}, - {0.3049834, 0.1688305, 0.0740938}, - {0.3639126, 0.1844057, 0.0767276}, - {0.2956090, 0.3179430, 0.1666213}, - {0.1275620, -0.1740115, -0.1686733}, - {0.0017506, -0.7720077, -0.2941074}, - {-0.0000057, -0.3098511, -0.5462047}, - {0.0000386, 0.0061042, -0.7423118}, - {-0.0000898, -0.0103714, 2.0297033}, - {0.0000004, -0.0000169, 0.0058845}, - {-0.0000001, 0.0000039, 0.0000907}}, + std::vector{ + -0.0213710, 0.0267711, 0.9761296, -0.0293565, 0.0810435, + -0.0308380, -0.0032777, -0.0012007, 0.0078045, -0.0006231, + 0.0000261, -0.0000075, 0.0000005, -0.0000004, 0.0000002, + -0.0058081, -0.0118127, 0.3049834, 0.3639126, 0.2956090, + 0.1275620, 0.0017506, -0.0000057, 0.0000386, -0.0000898, + 0.0000004, -0.0000001, 0.0007861, 0.0041804, 0.0090645, + 0.1920552, 0.6094473, 0.1876679, 0.0819115, 0.0014811, + 0.0001400, -0.0000559, 0.0000104, -0.0000008, 0.0421866, + -0.0455240, -0.3864815, 0.1020802, 0.5941859, 0.3437923, + -0.0447979, -0.0377410, 0.1431093, -0.0012863, -0.0000459, + -0.0000176, 0.0000004, -0.0000002, 0.0000001, -0.0042985, + -0.0086949, 0.1688305, 0.1844057, 0.3179430, -0.1740115, + -0.7720077, -0.3098511, 0.0061042, -0.0103714, -0.0000169, + 0.0000039, -0.0002362, -0.0012839, 0.0038317, -0.0644005, + -0.1656614, -0.1183450, 0.0396706, 0.3553647, 0.4636800, + 0.2782379, 0.0465181, 0.0001190, -0.0181415, 0.0201565, + 0.1635538, -0.0336357, -0.3162384, -0.3881068, 0.2936241, + 0.3147814, 0.4532044, 0.1720172, 0.0044871, -0.0002503, + 0.0000391, -0.0000308, 0.0000170, -0.0020736, -0.0041973, + 0.0740938, 0.0767276, 0.1666213, -0.1686733, -0.2941074, + -0.5462047, -0.7423118, 2.0297033, 0.0058845, 0.0000907, + 0.0070173, -0.0078732, -0.0637235, 0.0110641, 0.1185503, + 0.1757280, -0.0254055, -0.4567790, 0.1472042, -0.8237343, + 1.3457781, 0.1807776, 0.0001479, 0.0000492, -0.0000363, + -0.0011926, 0.0013757, 0.0108980, -0.0014516, -0.0198315, + -0.0318419, -0.0136830, 0.1474970, -0.0012754, 0.0833306, + -0.2205734, -0.2000181, 0.4642576, 0.4373041, 0.2335787}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2038,18 +2454,34 @@ static const std::map k99l_anion{ 8.876223, 7.317837, 4.989926, 3.040713, 1.947284, 1.238428, 0.779653, 0.185662}, std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0007861, -0.0002362}, - {0.0041804, -0.0012839}, - {0.0090645, 0.0038317}, - {0.1920552, -0.0644005}, - {0.6094473, -0.1656614}, - {0.1876679, -0.1183450}, - {0.0819115, 0.0396706}, - {0.0014811, 0.3553647}, - {0.0001400, 0.4636800}, - {-0.0000559, 0.2782379}, - {0.0000104, 0.0465181}, - {-0.0000008, 0.0001190}}, + std::vector{ + -0.0213710, 0.0267711, 0.9761296, -0.0293565, 0.0810435, + -0.0308380, -0.0032777, -0.0012007, 0.0078045, -0.0006231, + 0.0000261, -0.0000075, 0.0000005, -0.0000004, 0.0000002, + -0.0058081, -0.0118127, 0.3049834, 0.3639126, 0.2956090, + 0.1275620, 0.0017506, -0.0000057, 0.0000386, -0.0000898, + 0.0000004, -0.0000001, 0.0007861, 0.0041804, 0.0090645, + 0.1920552, 0.6094473, 0.1876679, 0.0819115, 0.0014811, + 0.0001400, -0.0000559, 0.0000104, -0.0000008, 0.0421866, + -0.0455240, -0.3864815, 0.1020802, 0.5941859, 0.3437923, + -0.0447979, -0.0377410, 0.1431093, -0.0012863, -0.0000459, + -0.0000176, 0.0000004, -0.0000002, 0.0000001, -0.0042985, + -0.0086949, 0.1688305, 0.1844057, 0.3179430, -0.1740115, + -0.7720077, -0.3098511, 0.0061042, -0.0103714, -0.0000169, + 0.0000039, -0.0002362, -0.0012839, 0.0038317, -0.0644005, + -0.1656614, -0.1183450, 0.0396706, 0.3553647, 0.4636800, + 0.2782379, 0.0465181, 0.0001190, -0.0181415, 0.0201565, + 0.1635538, -0.0336357, -0.3162384, -0.3881068, 0.2936241, + 0.3147814, 0.4532044, 0.1720172, 0.0044871, -0.0002503, + 0.0000391, -0.0000308, 0.0000170, -0.0020736, -0.0041973, + 0.0740938, 0.0767276, 0.1666213, -0.1686733, -0.2941074, + -0.5462047, -0.7423118, 2.0297033, 0.0058845, 0.0000907, + 0.0070173, -0.0078732, -0.0637235, 0.0110641, 0.1185503, + 0.1757280, -0.0254055, -0.4567790, 0.1472042, -0.8237343, + 1.3457781, 0.1807776, 0.0001479, 0.0000492, -0.0000363, + -0.0011926, 0.0013757, 0.0108980, -0.0014516, -0.0198315, + -0.0318419, -0.0136830, 0.1474970, -0.0012754, 0.0833306, + -0.2205734, -0.2000181, 0.4642576, 0.4373041, 0.2335787}, std::vector{5, 5}, std::vector{5, 0})})}, {43, SlaterTypeAtom( @@ -2072,22 +2504,34 @@ static const std::map k99l_anion{ 0.754281, 0.391683, 0.191237}, std::vector{1, 3, 1, 4, 2, 3, 3, 3, 2, 4, 2, 2, 2, 2, 1}, - std::vector>{ - {0.0243485, 0.0389377, -0.0168266, 0.0065729, -0.0011148}, - {-0.0289138, -0.0416455, 0.0185653, -0.0073903, 0.0012723}, - {-0.9712891, -0.3776308, 0.1607656, -0.0636049, 0.0108514}, - {0.0348639, 0.0982839, -0.0333496, 0.0102854, -0.0015012}, - {-0.0971986, 0.4888660, -0.1994818, 0.0865790, -0.0159968}, - {0.0375744, 0.4036611, -0.3510232, 0.1717656, -0.0312503}, - {0.0117379, -0.2096826, 1.0830379, -0.2518218, 0.0276461}, - {0.0038239, -0.0870840, 0.3951767, -0.7946260, 0.1691449}, - {-0.0192551, 0.3813834, -0.3374335, -0.1494111, 0.0397904}, - {-0.0000663, -0.0006892, 0.0004232, 0.1703339, 0.0105701}, - {0.0000505, 0.0021103, 0.0051256, 0.9448810, -0.1241593}, - {0.0000486, 0.0001057, 0.0003456, 0.4570704, -0.3172773}, - {-0.0000020, 0.0000007, 0.0000229, 0.0006257, 0.4641094}, - {0.0000017, -0.0000014, -0.0000169, -0.0002252, 0.4343993}, - {-0.0000010, 0.0000009, 0.0000092, 0.0001026, 0.2330159}}, + std::vector{ + 0.0243485, -0.0289138, -0.9712891, 0.0348639, -0.0971986, + 0.0375744, 0.0117379, 0.0038239, -0.0192551, -0.0000663, + 0.0000505, 0.0000486, -0.0000020, 0.0000017, -0.0000010, + -0.0066817, -0.0128774, 0.2885507, 0.3455475, 0.3138828, + 0.1461839, 0.0007761, 0.0003568, 0.0001805, -0.0002915, + -0.0000045, 0.0000004, 0.0008472, 0.0043093, 0.0004270, + 0.1955331, 0.6242047, 0.1788231, 0.0772024, 0.0018975, + 0.0001273, 0.0000808, 0.0000100, 0.0000000, 0.0389377, + -0.0416455, -0.3776308, 0.0982839, 0.4888660, 0.4036611, + -0.2096826, -0.0870840, 0.3813834, -0.0006892, 0.0021103, + 0.0001057, 0.0000007, -0.0000014, 0.0000009, -0.0047041, + -0.0090929, 0.1550686, 0.1665313, 0.2998679, -0.1118537, + -0.7756982, -0.3172883, 0.0072250, -0.0122801, -0.0000327, + 0.0000048, -0.0002818, -0.0014661, 0.0050921, -0.0665411, + -0.1848279, -0.1371490, 0.0724655, 0.3989416, 0.4524227, + 0.2492072, 0.0389424, 0.0000978, -0.0168266, 0.0185653, + 0.1607656, -0.0333496, -0.1994818, -0.3510232, 1.0830379, + 0.3951767, -0.3374335, 0.0004232, 0.0051256, 0.0003456, + 0.0000229, -0.0000169, 0.0000092, -0.0022851, -0.0044197, + 0.0689589, 0.0696676, 0.1580529, -0.1406968, -0.3016106, + -0.5749762, -0.7069047, 2.0163096, 0.0079077, 0.0000933, + 0.0065729, -0.0073903, -0.0636049, 0.0102854, 0.0865790, + 0.1717656, -0.2518218, -0.7946260, -0.1494111, 0.1703339, + 0.9448810, 0.4570704, 0.0006257, -0.0002252, 0.0001026, + -0.0011148, 0.0012723, 0.0108514, -0.0015012, -0.0159968, + -0.0312503, 0.0276461, 0.1691449, 0.0397904, 0.0105701, + -0.1241593, -0.3172773, 0.4641094, 0.4343993, 0.2330159}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2096,19 +2540,34 @@ static const std::map k99l_anion{ 20.253084, 13.943172, 9.485245, 7.076767, 2.531225, 2.252153, 0.965516, 0.191237}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, - std::vector>{ - {-0.0066817, -0.0047041, -0.0022851}, - {-0.0128774, -0.0090929, -0.0044197}, - {0.2885507, 0.1550686, 0.0689589}, - {0.3455475, 0.1665313, 0.0696676}, - {0.3138828, 0.2998679, 0.1580529}, - {0.1461839, -0.1118537, -0.1406968}, - {0.0007761, -0.7756982, -0.3016106}, - {0.0003568, -0.3172883, -0.5749762}, - {0.0001805, 0.0072250, -0.7069047}, - {-0.0002915, -0.0122801, 2.0163096}, - {-0.0000045, -0.0000327, 0.0079077}, - {0.0000004, 0.0000048, 0.0000933}}, + std::vector{ + 0.0243485, -0.0289138, -0.9712891, 0.0348639, -0.0971986, + 0.0375744, 0.0117379, 0.0038239, -0.0192551, -0.0000663, + 0.0000505, 0.0000486, -0.0000020, 0.0000017, -0.0000010, + -0.0066817, -0.0128774, 0.2885507, 0.3455475, 0.3138828, + 0.1461839, 0.0007761, 0.0003568, 0.0001805, -0.0002915, + -0.0000045, 0.0000004, 0.0008472, 0.0043093, 0.0004270, + 0.1955331, 0.6242047, 0.1788231, 0.0772024, 0.0018975, + 0.0001273, 0.0000808, 0.0000100, 0.0000000, 0.0389377, + -0.0416455, -0.3776308, 0.0982839, 0.4888660, 0.4036611, + -0.2096826, -0.0870840, 0.3813834, -0.0006892, 0.0021103, + 0.0001057, 0.0000007, -0.0000014, 0.0000009, -0.0047041, + -0.0090929, 0.1550686, 0.1665313, 0.2998679, -0.1118537, + -0.7756982, -0.3172883, 0.0072250, -0.0122801, -0.0000327, + 0.0000048, -0.0002818, -0.0014661, 0.0050921, -0.0665411, + -0.1848279, -0.1371490, 0.0724655, 0.3989416, 0.4524227, + 0.2492072, 0.0389424, 0.0000978, -0.0168266, 0.0185653, + 0.1607656, -0.0333496, -0.1994818, -0.3510232, 1.0830379, + 0.3951767, -0.3374335, 0.0004232, 0.0051256, 0.0003456, + 0.0000229, -0.0000169, 0.0000092, -0.0022851, -0.0044197, + 0.0689589, 0.0696676, 0.1580529, -0.1406968, -0.3016106, + -0.5749762, -0.7069047, 2.0163096, 0.0079077, 0.0000933, + 0.0065729, -0.0073903, -0.0636049, 0.0102854, 0.0865790, + 0.1717656, -0.2518218, -0.7946260, -0.1494111, 0.1703339, + 0.9448810, 0.4570704, 0.0006257, -0.0002252, 0.0001026, + -0.0011148, 0.0012723, 0.0108514, -0.0015012, -0.0159968, + -0.0312503, 0.0276461, 0.1691449, 0.0397904, 0.0105701, + -0.1241593, -0.3172773, 0.4641094, 0.4343993, 0.2330159}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2116,18 +2575,34 @@ static const std::map k99l_anion{ 9.176789, 7.572081, 5.242938, 3.147052, 1.997374, 1.264586, 0.796743, 0.191237}, std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0008472, -0.0002818}, - {0.0043093, -0.0014661}, - {0.0004270, 0.0050921}, - {0.1955331, -0.0665411}, - {0.6242047, -0.1848279}, - {0.1788231, -0.1371490}, - {0.0772024, 0.0724655}, - {0.0018975, 0.3989416}, - {0.0001273, 0.4524227}, - {0.0000808, 0.2492072}, - {0.0000100, 0.0389424}, - {0.0000000, 0.0000978}}, + std::vector{ + 0.0243485, -0.0289138, -0.9712891, 0.0348639, -0.0971986, + 0.0375744, 0.0117379, 0.0038239, -0.0192551, -0.0000663, + 0.0000505, 0.0000486, -0.0000020, 0.0000017, -0.0000010, + -0.0066817, -0.0128774, 0.2885507, 0.3455475, 0.3138828, + 0.1461839, 0.0007761, 0.0003568, 0.0001805, -0.0002915, + -0.0000045, 0.0000004, 0.0008472, 0.0043093, 0.0004270, + 0.1955331, 0.6242047, 0.1788231, 0.0772024, 0.0018975, + 0.0001273, 0.0000808, 0.0000100, 0.0000000, 0.0389377, + -0.0416455, -0.3776308, 0.0982839, 0.4888660, 0.4036611, + -0.2096826, -0.0870840, 0.3813834, -0.0006892, 0.0021103, + 0.0001057, 0.0000007, -0.0000014, 0.0000009, -0.0047041, + -0.0090929, 0.1550686, 0.1665313, 0.2998679, -0.1118537, + -0.7756982, -0.3172883, 0.0072250, -0.0122801, -0.0000327, + 0.0000048, -0.0002818, -0.0014661, 0.0050921, -0.0665411, + -0.1848279, -0.1371490, 0.0724655, 0.3989416, 0.4524227, + 0.2492072, 0.0389424, 0.0000978, -0.0168266, 0.0185653, + 0.1607656, -0.0333496, -0.1994818, -0.3510232, 1.0830379, + 0.3951767, -0.3374335, 0.0004232, 0.0051256, 0.0003456, + 0.0000229, -0.0000169, 0.0000092, -0.0022851, -0.0044197, + 0.0689589, 0.0696676, 0.1580529, -0.1406968, -0.3016106, + -0.5749762, -0.7069047, 2.0163096, 0.0079077, 0.0000933, + 0.0065729, -0.0073903, -0.0636049, 0.0102854, 0.0865790, + 0.1717656, -0.2518218, -0.7946260, -0.1494111, 0.1703339, + 0.9448810, 0.4570704, 0.0006257, -0.0002252, 0.0001026, + -0.0011148, 0.0012723, 0.0108514, -0.0015012, -0.0159968, + -0.0312503, 0.0276461, 0.1691449, 0.0397904, 0.0105701, + -0.1241593, -0.3172773, 0.4641094, 0.4343993, 0.2330159}, std::vector{5, 5}, std::vector{5, 1})})}, {44, SlaterTypeAtom( @@ -2149,23 +2624,34 @@ static const std::map k99l_anion{ 2.552612, 0.778953, 0.401619, 0.194084}, std::vector{1, 3, 1, 4, 3, 2, 3, 2, 3, 4, 2, 2, 2, 2, 1}, - std::vector>{ - {-0.0249567, 0.0375532, -0.0163027, 0.0064550, -0.0010772}, - {0.0293870, -0.0403412, 0.0180662, -0.0072952, 0.0012357}, - {0.9692208, -0.3746753, 0.1604227, -0.0643758, 0.0108076}, - {-0.0368136, 0.0972223, -0.0334736, 0.0104956, -0.0015153}, - {-0.0404947, 0.4241115, -0.3513257, 0.1739301, -0.0311278}, - {0.1035393, 0.4589601, -0.1792372, 0.0793509, -0.0145206}, - {-0.0131046, -0.2222370, 1.1389994, -0.2630109, 0.0280405}, - {0.0210085, 0.3983462, -0.4394253, -0.1153945, 0.0334452}, - {-0.0036563, -0.0834676, 0.4254046, -0.8640296, 0.1807073}, - {0.0001132, -0.0001999, 0.0002073, 0.2230730, 0.0019753}, - {-0.0001346, 0.0014298, 0.0067860, 0.9198180, -0.1254160}, - {-0.0000789, -0.0001209, 0.0006844, 0.4790080, -0.3078610}, - {0.0000030, 0.0000089, 0.0000166, 0.0006417, 0.4582059}, - {-0.0000026, -0.0000084, -0.0000115, -0.0002401, - 0.4378864}, - {0.0000015, 0.0000048, 0.0000062, 0.0001101, 0.2339459}}, + std::vector{ + -0.0249567, 0.0293870, 0.9692208, -0.0368136, -0.0404947, + 0.1035393, -0.0131046, 0.0210085, -0.0036563, 0.0001132, + -0.0001346, -0.0000789, 0.0000030, -0.0000026, 0.0000015, + -0.0091106, -0.0162705, 0.2685516, 0.3268001, 0.3457456, + 0.1603924, -0.0007972, 0.0009163, 0.0003552, -0.0005383, + -0.0000094, 0.0000009, 0.0009267, 0.0045099, -0.0038084, + 0.1911556, 0.6343085, 0.1782613, 0.0728860, 0.0026223, + -0.0001145, 0.0002681, -0.0000275, 0.0000025, 0.0375532, + -0.0403412, -0.3746753, 0.0972223, 0.4241115, 0.4589601, + -0.2222370, 0.3983462, -0.0834676, -0.0001999, 0.0014298, + -0.0001209, 0.0000089, -0.0000084, 0.0000048, -0.0058719, + -0.0106090, 0.1385858, 0.1488179, 0.2822395, -0.0441081, + -0.7623887, -0.3433060, 0.0094050, -0.0156048, -0.0000681, + 0.0000080, -0.0003483, -0.0017471, 0.0061416, -0.0673912, + -0.2017240, -0.1590119, 0.1079659, 0.4395264, 0.4450001, + 0.2184439, 0.0268344, 0.0000770, -0.0163027, 0.0180662, + 0.1604227, -0.0334736, -0.3513257, -0.1792372, 1.1389994, + -0.4394253, 0.4254046, 0.0002073, 0.0067860, 0.0006844, + 0.0000166, -0.0000115, 0.0000062, -0.0029117, -0.0052860, + 0.0626349, 0.0618999, 0.1498222, -0.1103729, -0.2902504, + -0.6087395, -0.7374328, 2.0544390, 0.0069511, 0.0000801, + 0.0064550, -0.0072952, -0.0643758, 0.0104956, 0.1739301, + 0.0793509, -0.2630109, -0.1153945, -0.8640296, 0.2230730, + 0.9198180, 0.4790080, 0.0006417, -0.0002401, 0.0001101, + -0.0010772, 0.0012357, 0.0108076, -0.0015153, -0.0311278, + -0.0145206, 0.0280405, 0.0334452, 0.1807073, 0.0019753, + -0.1254160, -0.3078610, 0.4582059, 0.4378864, 0.2339459}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2174,19 +2660,34 @@ static const std::map k99l_anion{ 21.287857, 14.267432, 9.883781, 7.431783, 2.641987, 2.349342, 0.987970, 0.194084}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, - std::vector>{ - {-0.0091106, -0.0058719, -0.0029117}, - {-0.0162705, -0.0106090, -0.0052860}, - {0.2685516, 0.1385858, 0.0626349}, - {0.3268001, 0.1488179, 0.0618999}, - {0.3457456, 0.2822395, 0.1498222}, - {0.1603924, -0.0441081, -0.1103729}, - {-0.0007972, -0.7623887, -0.2902504}, - {0.0009163, -0.3433060, -0.6087395}, - {0.0003552, 0.0094050, -0.7374328}, - {-0.0005383, -0.0156048, 2.0544390}, - {-0.0000094, -0.0000681, 0.0069511}, - {0.0000009, 0.0000080, 0.0000801}}, + std::vector{ + -0.0249567, 0.0293870, 0.9692208, -0.0368136, -0.0404947, + 0.1035393, -0.0131046, 0.0210085, -0.0036563, 0.0001132, + -0.0001346, -0.0000789, 0.0000030, -0.0000026, 0.0000015, + -0.0091106, -0.0162705, 0.2685516, 0.3268001, 0.3457456, + 0.1603924, -0.0007972, 0.0009163, 0.0003552, -0.0005383, + -0.0000094, 0.0000009, 0.0009267, 0.0045099, -0.0038084, + 0.1911556, 0.6343085, 0.1782613, 0.0728860, 0.0026223, + -0.0001145, 0.0002681, -0.0000275, 0.0000025, 0.0375532, + -0.0403412, -0.3746753, 0.0972223, 0.4241115, 0.4589601, + -0.2222370, 0.3983462, -0.0834676, -0.0001999, 0.0014298, + -0.0001209, 0.0000089, -0.0000084, 0.0000048, -0.0058719, + -0.0106090, 0.1385858, 0.1488179, 0.2822395, -0.0441081, + -0.7623887, -0.3433060, 0.0094050, -0.0156048, -0.0000681, + 0.0000080, -0.0003483, -0.0017471, 0.0061416, -0.0673912, + -0.2017240, -0.1590119, 0.1079659, 0.4395264, 0.4450001, + 0.2184439, 0.0268344, 0.0000770, -0.0163027, 0.0180662, + 0.1604227, -0.0334736, -0.3513257, -0.1792372, 1.1389994, + -0.4394253, 0.4254046, 0.0002073, 0.0067860, 0.0006844, + 0.0000166, -0.0000115, 0.0000062, -0.0029117, -0.0052860, + 0.0626349, 0.0618999, 0.1498222, -0.1103729, -0.2902504, + -0.6087395, -0.7374328, 2.0544390, 0.0069511, 0.0000801, + 0.0064550, -0.0072952, -0.0643758, 0.0104956, 0.1739301, + 0.0793509, -0.2630109, -0.1153945, -0.8640296, 0.2230730, + 0.9198180, 0.4790080, 0.0006417, -0.0002401, 0.0001101, + -0.0010772, 0.0012357, 0.0108076, -0.0015153, -0.0311278, + -0.0145206, 0.0280405, 0.0334452, 0.1807073, 0.0019753, + -0.1254160, -0.3078610, 0.4582059, 0.4378864, 0.2339459}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2194,18 +2695,34 @@ static const std::map k99l_anion{ 9.535520, 7.866816, 5.498039, 3.241090, 2.034099, 1.282084, 0.806257, 0.194084}, std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0009267, -0.0003483}, - {0.0045099, -0.0017471}, - {-0.0038084, 0.0061416}, - {0.1911556, -0.0673912}, - {0.6343085, -0.2017240}, - {0.1782613, -0.1590119}, - {0.0728860, 0.1079659}, - {0.0026223, 0.4395264}, - {-0.0001145, 0.4450001}, - {0.0002681, 0.2184439}, - {-0.0000275, 0.0268344}, - {0.0000025, 0.0000770}}, + std::vector{ + -0.0249567, 0.0293870, 0.9692208, -0.0368136, -0.0404947, + 0.1035393, -0.0131046, 0.0210085, -0.0036563, 0.0001132, + -0.0001346, -0.0000789, 0.0000030, -0.0000026, 0.0000015, + -0.0091106, -0.0162705, 0.2685516, 0.3268001, 0.3457456, + 0.1603924, -0.0007972, 0.0009163, 0.0003552, -0.0005383, + -0.0000094, 0.0000009, 0.0009267, 0.0045099, -0.0038084, + 0.1911556, 0.6343085, 0.1782613, 0.0728860, 0.0026223, + -0.0001145, 0.0002681, -0.0000275, 0.0000025, 0.0375532, + -0.0403412, -0.3746753, 0.0972223, 0.4241115, 0.4589601, + -0.2222370, 0.3983462, -0.0834676, -0.0001999, 0.0014298, + -0.0001209, 0.0000089, -0.0000084, 0.0000048, -0.0058719, + -0.0106090, 0.1385858, 0.1488179, 0.2822395, -0.0441081, + -0.7623887, -0.3433060, 0.0094050, -0.0156048, -0.0000681, + 0.0000080, -0.0003483, -0.0017471, 0.0061416, -0.0673912, + -0.2017240, -0.1590119, 0.1079659, 0.4395264, 0.4450001, + 0.2184439, 0.0268344, 0.0000770, -0.0163027, 0.0180662, + 0.1604227, -0.0334736, -0.3513257, -0.1792372, 1.1389994, + -0.4394253, 0.4254046, 0.0002073, 0.0067860, 0.0006844, + 0.0000166, -0.0000115, 0.0000062, -0.0029117, -0.0052860, + 0.0626349, 0.0618999, 0.1498222, -0.1103729, -0.2902504, + -0.6087395, -0.7374328, 2.0544390, 0.0069511, 0.0000801, + 0.0064550, -0.0072952, -0.0643758, 0.0104956, 0.1739301, + 0.0793509, -0.2630109, -0.1153945, -0.8640296, 0.2230730, + 0.9198180, 0.4790080, 0.0006417, -0.0002401, 0.0001101, + -0.0010772, 0.0012357, 0.0108076, -0.0015153, -0.0311278, + -0.0145206, 0.0280405, 0.0334452, 0.1807073, 0.0019753, + -0.1254160, -0.3078610, 0.4582059, 0.4378864, 0.2339459}, std::vector{5, 5}, std::vector{5, 2})})}, {45, SlaterTypeAtom( @@ -2227,22 +2744,34 @@ static const std::map k99l_anion{ 2.586704, 0.801327, 0.410571, 0.196115}, std::vector{1, 3, 1, 4, 2, 3, 3, 3, 2, 3, 2, 2, 2, 2, 1}, - std::vector>{ - {0.0249308, 0.0352552, -0.0153756, 0.0061406, -0.0010037}, - {-0.0300468, -0.0392582, 0.0176636, -0.0073049, 0.0012066}, - {-0.9660031, -0.3702798, 0.1594030, -0.0647284, 0.0106503}, - {0.0389095, 0.0955393, -0.0333553, 0.0095065, -0.0013597}, - {-0.1100813, 0.4237072, -0.1553145, 0.0734671, -0.0133213}, - {0.0434788, 0.4485033, -0.3511671, 0.1810363, -0.0317175}, - {0.0151440, -0.2276666, 1.1387312, -0.1986703, 0.0131135}, - {0.0033839, -0.0781996, 0.4996869, -0.9021562, 0.1900746}, - {-0.0238249, 0.4102479, -0.5420463, -0.0531724, 0.0274542}, - {-0.0005967, 0.0011019, -0.0152188, 0.1711020, 0.0219766}, - {0.0007329, -0.0009610, 0.0290534, 1.0069678, -0.1865375}, - {0.0001401, -0.0004443, 0.0021355, 0.3374239, -0.2478489}, - {-0.0000057, 0.0000196, -0.0000414, 0.0013532, 0.4516593}, - {0.0000048, -0.0000170, 0.0000368, -0.0008799, 0.4405954}, - {-0.0000027, 0.0000094, -0.0000204, 0.0004673, 0.2365605}}, + std::vector{ + 0.0249308, -0.0300468, -0.9660031, 0.0389095, -0.1100813, + 0.0434788, 0.0151440, 0.0033839, -0.0238249, -0.0005967, + 0.0007329, 0.0001401, -0.0000057, 0.0000048, -0.0000027, + -0.0100931, -0.0174432, 0.2584297, 0.3175271, 0.3567559, + 0.1710861, -0.0014847, 0.0011795, 0.0004688, -0.0007045, + -0.0000129, 0.0000009, 0.0010334, 0.0048355, -0.0053856, + 0.1918578, 0.6488541, 0.1633596, 0.0704605, 0.0025276, + 0.0000909, 0.0002621, -0.0000108, 0.0000015, 0.0352552, + -0.0392582, -0.3702798, 0.0955393, 0.4237072, 0.4485033, + -0.2276666, -0.0781996, 0.4102479, 0.0011019, -0.0009610, + -0.0004443, 0.0000196, -0.0000170, 0.0000094, -0.0062797, + -0.0110075, 0.1312870, 0.1420873, 0.2739032, -0.0109785, + -0.7647787, -0.3482456, 0.0113424, -0.0187208, -0.0000925, + 0.0000079, -0.0004322, -0.0020821, 0.0063723, -0.0691395, + -0.2239874, -0.1872743, 0.1633227, 0.4692730, 0.4294401, + 0.1966616, 0.0188897, 0.0001237, -0.0153756, 0.0176636, + 0.1594030, -0.0333553, -0.1553145, -0.3511671, 1.1387312, + 0.4996869, -0.5420463, -0.0152188, 0.0290534, 0.0021355, + -0.0000414, 0.0000368, -0.0000204, -0.0031093, -0.0054710, + 0.0598976, 0.0598544, 0.1457256, -0.0952235, -0.2946978, + -0.6331595, -0.6868323, 2.0226641, 0.0097665, 0.0000986, + 0.0061406, -0.0073049, -0.0647284, 0.0095065, 0.0734671, + 0.1810363, -0.1986703, -0.9021562, -0.0531724, 0.1711020, + 1.0069678, 0.3374239, 0.0013532, -0.0008799, 0.0004673, + -0.0010037, 0.0012066, 0.0106503, -0.0013597, -0.0133213, + -0.0317175, 0.0131135, 0.1900746, 0.0274542, 0.0219766, + -0.1865375, -0.2478489, 0.4516593, 0.4405954, 0.2365605}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2251,19 +2780,34 @@ static const std::map k99l_anion{ 22.069759, 14.698635, 10.218985, 7.728522, 2.814291, 2.497050, 1.130890, 0.196115}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, - std::vector>{ - {-0.0100931, -0.0062797, -0.0031093}, - {-0.0174432, -0.0110075, -0.0054710}, - {0.2584297, 0.1312870, 0.0598976}, - {0.3175271, 0.1420873, 0.0598544}, - {0.3567559, 0.2739032, 0.1457256}, - {0.1710861, -0.0109785, -0.0952235}, - {-0.0014847, -0.7647787, -0.2946978}, - {0.0011795, -0.3482456, -0.6331595}, - {0.0004688, 0.0113424, -0.6868323}, - {-0.0007045, -0.0187208, 2.0226641}, - {-0.0000129, -0.0000925, 0.0097665}, - {0.0000009, 0.0000079, 0.0000986}}, + std::vector{ + 0.0249308, -0.0300468, -0.9660031, 0.0389095, -0.1100813, + 0.0434788, 0.0151440, 0.0033839, -0.0238249, -0.0005967, + 0.0007329, 0.0001401, -0.0000057, 0.0000048, -0.0000027, + -0.0100931, -0.0174432, 0.2584297, 0.3175271, 0.3567559, + 0.1710861, -0.0014847, 0.0011795, 0.0004688, -0.0007045, + -0.0000129, 0.0000009, 0.0010334, 0.0048355, -0.0053856, + 0.1918578, 0.6488541, 0.1633596, 0.0704605, 0.0025276, + 0.0000909, 0.0002621, -0.0000108, 0.0000015, 0.0352552, + -0.0392582, -0.3702798, 0.0955393, 0.4237072, 0.4485033, + -0.2276666, -0.0781996, 0.4102479, 0.0011019, -0.0009610, + -0.0004443, 0.0000196, -0.0000170, 0.0000094, -0.0062797, + -0.0110075, 0.1312870, 0.1420873, 0.2739032, -0.0109785, + -0.7647787, -0.3482456, 0.0113424, -0.0187208, -0.0000925, + 0.0000079, -0.0004322, -0.0020821, 0.0063723, -0.0691395, + -0.2239874, -0.1872743, 0.1633227, 0.4692730, 0.4294401, + 0.1966616, 0.0188897, 0.0001237, -0.0153756, 0.0176636, + 0.1594030, -0.0333553, -0.1553145, -0.3511671, 1.1387312, + 0.4996869, -0.5420463, -0.0152188, 0.0290534, 0.0021355, + -0.0000414, 0.0000368, -0.0000204, -0.0031093, -0.0054710, + 0.0598976, 0.0598544, 0.1457256, -0.0952235, -0.2946978, + -0.6331595, -0.6868323, 2.0226641, 0.0097665, 0.0000986, + 0.0061406, -0.0073049, -0.0647284, 0.0095065, 0.0734671, + 0.1810363, -0.1986703, -0.9021562, -0.0531724, 0.1711020, + 1.0069678, 0.3374239, 0.0013532, -0.0008799, 0.0004673, + -0.0010037, 0.0012066, 0.0106503, -0.0013597, -0.0133213, + -0.0317175, 0.0131135, 0.1900746, 0.0274542, 0.0219766, + -0.1865375, -0.2478489, 0.4516593, 0.4405954, 0.2365605}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2271,18 +2815,34 @@ static const std::map k99l_anion{ 9.789646, 8.085587, 5.751051, 3.321060, 2.081540, 1.311344, 0.823347, 0.196115}, std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0010334, -0.0004322}, - {0.0048355, -0.0020821}, - {-0.0053856, 0.0063723}, - {0.1918578, -0.0691395}, - {0.6488541, -0.2239874}, - {0.1633596, -0.1872743}, - {0.0704605, 0.1633227}, - {0.0025276, 0.4692730}, - {0.0000909, 0.4294401}, - {0.0002621, 0.1966616}, - {-0.0000108, 0.0188897}, - {0.0000015, 0.0001237}}, + std::vector{ + 0.0249308, -0.0300468, -0.9660031, 0.0389095, -0.1100813, + 0.0434788, 0.0151440, 0.0033839, -0.0238249, -0.0005967, + 0.0007329, 0.0001401, -0.0000057, 0.0000048, -0.0000027, + -0.0100931, -0.0174432, 0.2584297, 0.3175271, 0.3567559, + 0.1710861, -0.0014847, 0.0011795, 0.0004688, -0.0007045, + -0.0000129, 0.0000009, 0.0010334, 0.0048355, -0.0053856, + 0.1918578, 0.6488541, 0.1633596, 0.0704605, 0.0025276, + 0.0000909, 0.0002621, -0.0000108, 0.0000015, 0.0352552, + -0.0392582, -0.3702798, 0.0955393, 0.4237072, 0.4485033, + -0.2276666, -0.0781996, 0.4102479, 0.0011019, -0.0009610, + -0.0004443, 0.0000196, -0.0000170, 0.0000094, -0.0062797, + -0.0110075, 0.1312870, 0.1420873, 0.2739032, -0.0109785, + -0.7647787, -0.3482456, 0.0113424, -0.0187208, -0.0000925, + 0.0000079, -0.0004322, -0.0020821, 0.0063723, -0.0691395, + -0.2239874, -0.1872743, 0.1633227, 0.4692730, 0.4294401, + 0.1966616, 0.0188897, 0.0001237, -0.0153756, 0.0176636, + 0.1594030, -0.0333553, -0.1553145, -0.3511671, 1.1387312, + 0.4996869, -0.5420463, -0.0152188, 0.0290534, 0.0021355, + -0.0000414, 0.0000368, -0.0000204, -0.0031093, -0.0054710, + 0.0598976, 0.0598544, 0.1457256, -0.0952235, -0.2946978, + -0.6331595, -0.6868323, 2.0226641, 0.0097665, 0.0000986, + 0.0061406, -0.0073049, -0.0647284, 0.0095065, 0.0734671, + 0.1810363, -0.1986703, -0.9021562, -0.0531724, 0.1711020, + 1.0069678, 0.3374239, 0.0013532, -0.0008799, 0.0004673, + -0.0010037, 0.0012066, 0.0106503, -0.0013597, -0.0133213, + -0.0317175, 0.0131135, 0.1900746, 0.0274542, 0.0219766, + -0.1865375, -0.2478489, 0.4516593, 0.4405954, 0.2365605}, std::vector{5, 5}, std::vector{5, 3})})}, {46, SlaterTypeAtom( @@ -2304,22 +2864,34 @@ static const std::map k99l_anion{ 2.662568, 0.820846, 0.418647, 0.197622}, std::vector{1, 3, 1, 4, 2, 3, 3, 3, 2, 3, 2, 2, 2, 2, 1}, - std::vector>{ - {0.0256355, 0.0349496, -0.0153231, 0.0062041, -0.0009856}, - {-0.0312533, -0.0397232, 0.0179098, -0.0073693, 0.0012189}, - {-0.9650744, -0.3695798, 0.1599679, -0.0657128, 0.0105606}, - {0.0388574, 0.0943704, -0.0336988, 0.0110971, -0.0012174}, - {-0.1114253, 0.4161477, -0.1478567, 0.0684864, -0.0132458}, - {0.0453052, 0.4544307, -0.3499105, 0.1770565, -0.0321820}, - {0.0185098, -0.2255012, 1.1587544, -0.2191196, -0.0010872}, - {0.0017076, -0.0649154, 0.4882484, -0.9055084, 0.2032059}, - {-0.0274118, 0.4013997, -0.5868246, 0.0241755, 0.0317535}, - {-0.0030933, 0.0073839, -0.0734838, 0.2831394, 0.0363421}, - {0.0044358, -0.0105759, 0.1191386, 0.8326612, -0.2283255}, - {-0.0002481, 0.0005491, -0.0088652, 0.3604849, -0.2143572}, - {-0.0000004, 0.0000011, 0.0002009, -0.0000912, 0.4440534}, - {0.0000011, -0.0000026, -0.0001583, 0.0003483, 0.4434227}, - {-0.0000007, 0.0000017, 0.0000853, -0.0002145, 0.2392182}}, + std::vector{ + 0.0256355, -0.0312533, -0.9650744, 0.0388574, -0.1114253, + 0.0453052, 0.0185098, 0.0017076, -0.0274118, -0.0030933, + 0.0044358, -0.0002481, -0.0000004, 0.0000011, -0.0000007, + -0.0124528, -0.0204308, 0.2473892, 0.3070254, 0.3701758, + 0.1849301, -0.0026556, 0.0016899, 0.0006865, -0.0010108, + -0.0000196, 0.0000011, 0.0009253, 0.0044159, -0.0093387, + 0.1851618, 0.6490813, 0.1735437, 0.0697387, 0.0024666, + 0.0003901, 0.0003290, 0.0000017, 0.0000012, 0.0349496, + -0.0397232, -0.3695798, 0.0943704, 0.4161477, 0.4544307, + -0.2255012, -0.0649154, 0.4013997, 0.0073839, -0.0105759, + 0.0005491, 0.0000011, -0.0000026, 0.0000017, 0.0073801, + 0.0123087, -0.1233963, -0.1344744, -0.2646510, -0.0264869, + 0.7648512, 0.3562503, -0.0135288, 0.0221899, 0.0001089, + -0.0000075, -0.0003752, -0.0018337, 0.0091133, -0.0712230, + -0.2284375, -0.1878176, 0.1557415, 0.4735653, 0.4293688, + 0.1971706, 0.0159927, 0.0000088, -0.0153231, 0.0179098, + 0.1599679, -0.0336988, -0.1478567, -0.3499105, 1.1587544, + 0.4882484, -0.5868246, -0.0734838, 0.1191386, -0.0088652, + 0.0002009, -0.0001583, 0.0000853, -0.0036557, -0.0061225, + 0.0568696, 0.0571029, 0.1409789, -0.0775629, -0.2963976, + -0.6571356, -0.6477896, 1.9985808, 0.0127375, 0.0001049, + 0.0062041, -0.0073693, -0.0657128, 0.0110971, 0.0684864, + 0.1770565, -0.2191196, -0.9055084, 0.0241755, 0.2831394, + 0.8326612, 0.3604849, -0.0000912, 0.0003483, -0.0002145, + -0.0009856, 0.0012189, 0.0105606, -0.0012174, -0.0132458, + -0.0321820, -0.0010872, 0.2032059, 0.0317535, 0.0363421, + -0.2283255, -0.2143572, 0.4440534, 0.4434227, 0.2392182}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2328,19 +2900,34 @@ static const std::map k99l_anion{ 22.930719, 15.129838, 10.566692, 8.033038, 2.981817, 2.638560, 1.257041, 0.197622}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, - std::vector>{ - {-0.0124528, 0.0073801, -0.0036557}, - {-0.0204308, 0.0123087, -0.0061225}, - {0.2473892, -0.1233963, 0.0568696}, - {0.3070254, -0.1344744, 0.0571029}, - {0.3701758, -0.2646510, 0.1409789}, - {0.1849301, -0.0264869, -0.0775629}, - {-0.0026556, 0.7648512, -0.2963976}, - {0.0016899, 0.3562503, -0.6571356}, - {0.0006865, -0.0135288, -0.6477896}, - {-0.0010108, 0.0221899, 1.9985808}, - {-0.0000196, 0.0001089, 0.0127375}, - {0.0000011, -0.0000075, 0.0001049}}, + std::vector{ + 0.0256355, -0.0312533, -0.9650744, 0.0388574, -0.1114253, + 0.0453052, 0.0185098, 0.0017076, -0.0274118, -0.0030933, + 0.0044358, -0.0002481, -0.0000004, 0.0000011, -0.0000007, + -0.0124528, -0.0204308, 0.2473892, 0.3070254, 0.3701758, + 0.1849301, -0.0026556, 0.0016899, 0.0006865, -0.0010108, + -0.0000196, 0.0000011, 0.0009253, 0.0044159, -0.0093387, + 0.1851618, 0.6490813, 0.1735437, 0.0697387, 0.0024666, + 0.0003901, 0.0003290, 0.0000017, 0.0000012, 0.0349496, + -0.0397232, -0.3695798, 0.0943704, 0.4161477, 0.4544307, + -0.2255012, -0.0649154, 0.4013997, 0.0073839, -0.0105759, + 0.0005491, 0.0000011, -0.0000026, 0.0000017, 0.0073801, + 0.0123087, -0.1233963, -0.1344744, -0.2646510, -0.0264869, + 0.7648512, 0.3562503, -0.0135288, 0.0221899, 0.0001089, + -0.0000075, -0.0003752, -0.0018337, 0.0091133, -0.0712230, + -0.2284375, -0.1878176, 0.1557415, 0.4735653, 0.4293688, + 0.1971706, 0.0159927, 0.0000088, -0.0153231, 0.0179098, + 0.1599679, -0.0336988, -0.1478567, -0.3499105, 1.1587544, + 0.4882484, -0.5868246, -0.0734838, 0.1191386, -0.0088652, + 0.0002009, -0.0001583, 0.0000853, -0.0036557, -0.0061225, + 0.0568696, 0.0571029, 0.1409789, -0.0775629, -0.2963976, + -0.6571356, -0.6477896, 1.9985808, 0.0127375, 0.0001049, + 0.0062041, -0.0073693, -0.0657128, 0.0110971, 0.0684864, + 0.1770565, -0.2191196, -0.9055084, 0.0241755, 0.2831394, + 0.8326612, 0.3604849, -0.0000912, 0.0003483, -0.0002145, + -0.0009856, 0.0012189, 0.0105606, -0.0012174, -0.0132458, + -0.0321820, -0.0010872, 0.2032059, 0.0317535, 0.0363421, + -0.2283255, -0.2143572, 0.4440534, 0.4434227, 0.2392182}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2348,18 +2935,34 @@ static const std::map k99l_anion{ 10.228470, 8.492879, 5.949300, 3.510037, 2.202995, 1.383750, 0.834115, 0.197622}, std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0009253, -0.0003752}, - {0.0044159, -0.0018337}, - {-0.0093387, 0.0091133}, - {0.1851618, -0.0712230}, - {0.6490813, -0.2284375}, - {0.1735437, -0.1878176}, - {0.0697387, 0.1557415}, - {0.0024666, 0.4735653}, - {0.0003901, 0.4293688}, - {0.0003290, 0.1971706}, - {0.0000017, 0.0159927}, - {0.0000012, 0.0000088}}, + std::vector{ + 0.0256355, -0.0312533, -0.9650744, 0.0388574, -0.1114253, + 0.0453052, 0.0185098, 0.0017076, -0.0274118, -0.0030933, + 0.0044358, -0.0002481, -0.0000004, 0.0000011, -0.0000007, + -0.0124528, -0.0204308, 0.2473892, 0.3070254, 0.3701758, + 0.1849301, -0.0026556, 0.0016899, 0.0006865, -0.0010108, + -0.0000196, 0.0000011, 0.0009253, 0.0044159, -0.0093387, + 0.1851618, 0.6490813, 0.1735437, 0.0697387, 0.0024666, + 0.0003901, 0.0003290, 0.0000017, 0.0000012, 0.0349496, + -0.0397232, -0.3695798, 0.0943704, 0.4161477, 0.4544307, + -0.2255012, -0.0649154, 0.4013997, 0.0073839, -0.0105759, + 0.0005491, 0.0000011, -0.0000026, 0.0000017, 0.0073801, + 0.0123087, -0.1233963, -0.1344744, -0.2646510, -0.0264869, + 0.7648512, 0.3562503, -0.0135288, 0.0221899, 0.0001089, + -0.0000075, -0.0003752, -0.0018337, 0.0091133, -0.0712230, + -0.2284375, -0.1878176, 0.1557415, 0.4735653, 0.4293688, + 0.1971706, 0.0159927, 0.0000088, -0.0153231, 0.0179098, + 0.1599679, -0.0336988, -0.1478567, -0.3499105, 1.1587544, + 0.4882484, -0.5868246, -0.0734838, 0.1191386, -0.0088652, + 0.0002009, -0.0001583, 0.0000853, -0.0036557, -0.0061225, + 0.0568696, 0.0571029, 0.1409789, -0.0775629, -0.2963976, + -0.6571356, -0.6477896, 1.9985808, 0.0127375, 0.0001049, + 0.0062041, -0.0073693, -0.0657128, 0.0110971, 0.0684864, + 0.1770565, -0.2191196, -0.9055084, 0.0241755, 0.2831394, + 0.8326612, 0.3604849, -0.0000912, 0.0003483, -0.0002145, + -0.0009856, 0.0012189, 0.0105606, -0.0012174, -0.0132458, + -0.0321820, -0.0010872, 0.2032059, 0.0317535, 0.0363421, + -0.2283255, -0.2143572, 0.4440534, 0.4434227, 0.2392182}, std::vector{5, 5}, std::vector{5, 4})})}, {47, SlaterTypeAtom( @@ -2381,22 +2984,34 @@ static const std::map k99l_anion{ 2.779019, 0.834783, 0.423437, 0.198185}, std::vector{1, 3, 1, 4, 2, 3, 3, 3, 2, 3, 2, 2, 2, 2, 1}, - std::vector>{ - {0.0261989, 0.0341466, -0.0150339, 0.0061338, -0.0009487}, - {-0.0316693, -0.0387649, 0.0175584, -0.0073302, 0.0011755}, - {-0.9632641, -0.3675893, 0.1598928, -0.0662984, 0.0103698}, - {0.0405890, 0.0937391, -0.0338235, 0.0107782, -0.0011878}, - {-0.1172765, 0.3954179, -0.1334891, 0.0647595, -0.0122262}, - {0.0481683, 0.4666085, -0.3497599, 0.1811337, -0.0317595}, - {0.0194031, -0.2327256, 1.1679093, -0.1737942, -0.0084512}, - {0.0013776, -0.0585706, 0.5149004, -0.9750295, 0.2089403}, - {-0.0283156, 0.4100650, -0.6401066, 0.0303302, 0.0268111}, - {-0.0025520, 0.0081263, -0.0758651, 0.2554751, 0.0304144}, - {0.0036396, -0.0117235, 0.1234893, 0.8568292, -0.2088598}, - {-0.0000997, 0.0003247, -0.0062150, 0.3758082, -0.2142774}, - {-0.0000040, 0.0000101, 0.0000887, 0.0005078, 0.4388684}, - {0.0000039, -0.0000101, -0.0000639, -0.0001938, 0.4449586}, - {-0.0000022, 0.0000057, 0.0000335, 0.0000867, 0.2404329}}, + std::vector{ + 0.0261989, -0.0316693, -0.9632641, 0.0405890, -0.1172765, + 0.0481683, 0.0194031, 0.0013776, -0.0283156, -0.0025520, + 0.0036396, -0.0000997, -0.0000040, 0.0000039, -0.0000022, + -0.0132066, -0.0211610, 0.2417236, 0.3009280, 0.3745840, + 0.1937223, -0.0035221, 0.0022412, 0.0010867, -0.0015705, + -0.0000259, 0.0000008, 0.0010660, 0.0049044, -0.0189552, + 0.1824962, 0.6487021, 0.1739498, 0.0797947, 0.0018546, + -0.0001029, 0.0000504, -0.0000127, 0.0000007, 0.0341466, + -0.0387649, -0.3675893, 0.0937391, 0.3954179, 0.4666085, + -0.2327256, -0.0585706, 0.4100650, 0.0081263, -0.0117235, + 0.0003247, 0.0000101, -0.0000101, 0.0000057, 0.0077084, + 0.0125691, -0.1197779, -0.1308100, -0.2602839, -0.0460055, + 0.7784882, 0.3450066, -0.0182846, 0.0295942, 0.0000310, + -0.0000034, -0.0004589, -0.0021654, 0.0140526, -0.0739593, + -0.2340320, -0.1946674, 0.1536644, 0.4946313, 0.4322613, + 0.1799179, 0.0135599, 0.0000354, -0.0150339, 0.0175584, + 0.1598928, -0.0338235, -0.1334891, -0.3497599, 1.1679093, + 0.5149004, -0.6401066, -0.0758651, 0.1234893, -0.0062150, + 0.0000887, -0.0000639, 0.0000335, -0.0038137, -0.0062385, + 0.0555796, 0.0562085, 0.1388556, -0.0692409, -0.3086829, + -0.6779652, -0.4945313, 1.8641590, 0.0315468, 0.0001466, + 0.0061338, -0.0073302, -0.0662984, 0.0107782, 0.0647595, + 0.1811337, -0.1737942, -0.9750295, 0.0303302, 0.2554751, + 0.8568292, 0.3758082, 0.0005078, -0.0001938, 0.0000867, + -0.0009487, 0.0011755, 0.0103698, -0.0011878, -0.0122262, + -0.0317595, -0.0084512, 0.2089403, 0.0268111, 0.0304144, + -0.2088598, -0.2142774, 0.4388684, 0.4449586, 0.2404329}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2405,19 +3020,34 @@ static const std::map k99l_anion{ 23.644933, 15.561041, 10.856753, 8.298135, 3.285426, 2.874497, 1.568455, 0.198185}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, - std::vector>{ - {-0.0132066, 0.0077084, -0.0038137}, - {-0.0211610, 0.0125691, -0.0062385}, - {0.2417236, -0.1197779, 0.0555796}, - {0.3009280, -0.1308100, 0.0562085}, - {0.3745840, -0.2602839, 0.1388556}, - {0.1937223, -0.0460055, -0.0692409}, - {-0.0035221, 0.7784882, -0.3086829}, - {0.0022412, 0.3450066, -0.6779652}, - {0.0010867, -0.0182846, -0.4945313}, - {-0.0015705, 0.0295942, 1.8641590}, - {-0.0000259, 0.0000310, 0.0315468}, - {0.0000008, -0.0000034, 0.0001466}}, + std::vector{ + 0.0261989, -0.0316693, -0.9632641, 0.0405890, -0.1172765, + 0.0481683, 0.0194031, 0.0013776, -0.0283156, -0.0025520, + 0.0036396, -0.0000997, -0.0000040, 0.0000039, -0.0000022, + -0.0132066, -0.0211610, 0.2417236, 0.3009280, 0.3745840, + 0.1937223, -0.0035221, 0.0022412, 0.0010867, -0.0015705, + -0.0000259, 0.0000008, 0.0010660, 0.0049044, -0.0189552, + 0.1824962, 0.6487021, 0.1739498, 0.0797947, 0.0018546, + -0.0001029, 0.0000504, -0.0000127, 0.0000007, 0.0341466, + -0.0387649, -0.3675893, 0.0937391, 0.3954179, 0.4666085, + -0.2327256, -0.0585706, 0.4100650, 0.0081263, -0.0117235, + 0.0003247, 0.0000101, -0.0000101, 0.0000057, 0.0077084, + 0.0125691, -0.1197779, -0.1308100, -0.2602839, -0.0460055, + 0.7784882, 0.3450066, -0.0182846, 0.0295942, 0.0000310, + -0.0000034, -0.0004589, -0.0021654, 0.0140526, -0.0739593, + -0.2340320, -0.1946674, 0.1536644, 0.4946313, 0.4322613, + 0.1799179, 0.0135599, 0.0000354, -0.0150339, 0.0175584, + 0.1598928, -0.0338235, -0.1334891, -0.3497599, 1.1679093, + 0.5149004, -0.6401066, -0.0758651, 0.1234893, -0.0062150, + 0.0000887, -0.0000639, 0.0000335, -0.0038137, -0.0062385, + 0.0555796, 0.0562085, 0.1388556, -0.0692409, -0.3086829, + -0.6779652, -0.4945313, 1.8641590, 0.0315468, 0.0001466, + 0.0061338, -0.0073302, -0.0662984, 0.0107782, 0.0647595, + 0.1811337, -0.1737942, -0.9750295, 0.0303302, 0.2554751, + 0.8568292, 0.3758082, 0.0005078, -0.0001938, 0.0000867, + -0.0009487, 0.0011755, 0.0103698, -0.0011878, -0.0122262, + -0.0317595, -0.0084512, 0.2089403, 0.0268111, 0.0304144, + -0.2088598, -0.2142774, 0.4388684, 0.4449586, 0.2404329}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2425,18 +3055,34 @@ static const std::map k99l_anion{ 10.665363, 8.921103, 6.286586, 3.679086, 2.279635, 1.433397, 0.878640, 0.198185}, std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0010660, -0.0004589}, - {0.0049044, -0.0021654}, - {-0.0189552, 0.0140526}, - {0.1824962, -0.0739593}, - {0.6487021, -0.2340320}, - {0.1739498, -0.1946674}, - {0.0797947, 0.1536644}, - {0.0018546, 0.4946313}, - {-0.0001029, 0.4322613}, - {0.0000504, 0.1799179}, - {-0.0000127, 0.0135599}, - {0.0000007, 0.0000354}}, + std::vector{ + 0.0261989, -0.0316693, -0.9632641, 0.0405890, -0.1172765, + 0.0481683, 0.0194031, 0.0013776, -0.0283156, -0.0025520, + 0.0036396, -0.0000997, -0.0000040, 0.0000039, -0.0000022, + -0.0132066, -0.0211610, 0.2417236, 0.3009280, 0.3745840, + 0.1937223, -0.0035221, 0.0022412, 0.0010867, -0.0015705, + -0.0000259, 0.0000008, 0.0010660, 0.0049044, -0.0189552, + 0.1824962, 0.6487021, 0.1739498, 0.0797947, 0.0018546, + -0.0001029, 0.0000504, -0.0000127, 0.0000007, 0.0341466, + -0.0387649, -0.3675893, 0.0937391, 0.3954179, 0.4666085, + -0.2327256, -0.0585706, 0.4100650, 0.0081263, -0.0117235, + 0.0003247, 0.0000101, -0.0000101, 0.0000057, 0.0077084, + 0.0125691, -0.1197779, -0.1308100, -0.2602839, -0.0460055, + 0.7784882, 0.3450066, -0.0182846, 0.0295942, 0.0000310, + -0.0000034, -0.0004589, -0.0021654, 0.0140526, -0.0739593, + -0.2340320, -0.1946674, 0.1536644, 0.4946313, 0.4322613, + 0.1799179, 0.0135599, 0.0000354, -0.0150339, 0.0175584, + 0.1598928, -0.0338235, -0.1334891, -0.3497599, 1.1679093, + 0.5149004, -0.6401066, -0.0758651, 0.1234893, -0.0062150, + 0.0000887, -0.0000639, 0.0000335, -0.0038137, -0.0062385, + 0.0555796, 0.0562085, 0.1388556, -0.0692409, -0.3086829, + -0.6779652, -0.4945313, 1.8641590, 0.0315468, 0.0001466, + 0.0061338, -0.0073302, -0.0662984, 0.0107782, 0.0647595, + 0.1811337, -0.1737942, -0.9750295, 0.0303302, 0.2554751, + 0.8568292, 0.3758082, 0.0005078, -0.0001938, 0.0000867, + -0.0009487, 0.0011755, 0.0103698, -0.0011878, -0.0122262, + -0.0317595, -0.0084512, 0.2089403, 0.0268111, 0.0304144, + -0.2088598, -0.2142774, 0.4388684, 0.4449586, 0.2404329}, std::vector{5, 5}, std::vector{5, 5})})}, {48, SlaterTypeAtom(48, std::vector{})}, {49, @@ -2459,25 +3105,38 @@ static const std::map k99l_anion{ 0.694271, 0.206907}, std::vector{1, 3, 1, 3, 3, 2, 2, 3, 3, 3, 2, 2, 2, 2, 1}, - std::vector>{ - {-0.0136331, -0.0137526, -0.0070897, 0.0033862, - -0.0009792}, - {0.0201676, 0.0186650, 0.0099868, -0.0048606, 0.0014548}, - {0.9432129, 0.3270770, 0.1457824, -0.0632856, 0.0165804}, - {-0.1274000, -0.2783703, -0.1021796, 0.0335642, - -0.0058906}, - {-0.0768179, -0.5293806, -0.3449057, 0.1803808, - -0.0522405}, - {0.2443424, -0.0425397, 0.0281979, 0.0075567, -0.0085042}, - {0.0091827, -0.2375412, -0.3404917, 0.0695759, 0.0041360}, - {-0.0027588, 0.0431033, 0.9149678, -0.1568576, 0.0020087}, - {0.0018663, -0.0351150, 0.2893303, -0.9937052, 0.3736605}, - {0.0010504, -0.0268889, -0.1928670, 0.3577930, 0.0539584}, - {-0.0015629, 0.0391641, 0.2975982, 0.9446220, -0.3724439}, - {0.0001430, -0.0031227, -0.0276010, 0.1809834, -0.4171006}, - {-0.0000063, 0.0000755, 0.0011649, -0.0022642, 0.8159567}, - {0.0000029, -0.0000278, -0.0005256, 0.0012266, 0.3900812}, - {-0.0000006, 0.0000043, 0.0000970, -0.0002209, 0.0065491}}, + std::vector{ + -0.0136331, 0.0201676, 0.9432129, -0.1274000, -0.0768179, + 0.2443424, 0.0091827, -0.0027588, 0.0018663, 0.0010504, + -0.0015629, 0.0001430, -0.0000063, 0.0000029, -0.0000006, + 0.0152730, 0.0184303, 0.1062307, -0.9457889, -0.2172463, + -0.0023621, -0.0013043, -0.0026943, 0.0037452, -0.0000888, + -0.0000184, 0.0000175, -0.0000093, 0.0000031, 0.0007767, + 0.0039130, -0.0926586, 0.2426822, 0.5017912, 0.3388667, + 0.0614034, 0.0022610, -0.0002587, 0.0000707, -0.0000133, + 0.0000009, -0.0137526, 0.0186650, 0.3270770, -0.2783703, + -0.5293806, -0.0425397, -0.2375412, 0.0431033, -0.0351150, + -0.0268889, 0.0391641, -0.0031227, 0.0000755, -0.0000278, + 0.0000043, 0.0281523, 0.0329492, 0.1554702, -0.6259674, + -0.1034032, 0.7790752, 0.3166823, -0.0937828, 0.1438543, + -0.0089575, 0.0003006, -0.0001943, 0.0000845, -0.0000263, + -0.0003690, -0.0019110, 0.0680920, -0.1347461, -0.1106508, + -0.3419774, 0.1446935, 0.4883661, 0.4795704, 0.1361193, + 0.0027374, 0.0000421, -0.0070897, 0.0099868, 0.1457824, + -0.1021796, -0.3449057, 0.0281979, -0.3404917, 0.9149678, + 0.2893303, -0.1928670, 0.2975982, -0.0276010, 0.0011649, + -0.0005256, 0.0000970, -0.0193177, -0.0224288, -0.1052887, + 0.3178870, -0.0060455, -0.3014483, -0.6886549, 0.0725038, + 1.1050416, 0.2402464, 0.0017357, -0.0000395, 0.0000661, + -0.0000098, 0.0033862, -0.0048606, -0.0632856, 0.0335642, + 0.1803808, 0.0075567, 0.0695759, -0.1568576, -0.9937052, + 0.3577930, 0.9446220, 0.1809834, -0.0022642, 0.0012266, + -0.0002209, 0.0034570, 0.0040055, 0.0188183, -0.0533416, + 0.0041435, 0.0465130, 0.1377247, 0.0425998, -0.2226286, + -0.1571558, 0.1844677, 0.5613938, 0.3513951, 0.0282851, + -0.0009792, 0.0014548, 0.0165804, -0.0058906, -0.0522405, + -0.0085042, 0.0041360, 0.0020087, 0.3736605, 0.0539584, + -0.3724439, -0.4171006, 0.8159567, 0.3900812, 0.0065491}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2487,21 +3146,38 @@ static const std::map k99l_anion{ 3.537174, 2.545946, 1.284620, 0.622346, 0.345918, 0.206907}, std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2, 2}, - std::vector>{ - {0.0152730, 0.0281523, -0.0193177, 0.0034570}, - {0.0184303, 0.0329492, -0.0224288, 0.0040055}, - {0.1062307, 0.1554702, -0.1052887, 0.0188183}, - {-0.9457889, -0.6259674, 0.3178870, -0.0533416}, - {-0.2172463, -0.1034032, -0.0060455, 0.0041435}, - {-0.0023621, 0.7790752, -0.3014483, 0.0465130}, - {-0.0013043, 0.3166823, -0.6886549, 0.1377247}, - {-0.0026943, -0.0937828, 0.0725038, 0.0425998}, - {0.0037452, 0.1438543, 1.1050416, -0.2226286}, - {-0.0000888, -0.0089575, 0.2402464, -0.1571558}, - {-0.0000184, 0.0003006, 0.0017357, 0.1844677}, - {0.0000175, -0.0001943, -0.0000395, 0.5613938}, - {-0.0000093, 0.0000845, 0.0000661, 0.3513951}, - {0.0000031, -0.0000263, -0.0000098, 0.0282851}}, + std::vector{ + -0.0136331, 0.0201676, 0.9432129, -0.1274000, -0.0768179, + 0.2443424, 0.0091827, -0.0027588, 0.0018663, 0.0010504, + -0.0015629, 0.0001430, -0.0000063, 0.0000029, -0.0000006, + 0.0152730, 0.0184303, 0.1062307, -0.9457889, -0.2172463, + -0.0023621, -0.0013043, -0.0026943, 0.0037452, -0.0000888, + -0.0000184, 0.0000175, -0.0000093, 0.0000031, 0.0007767, + 0.0039130, -0.0926586, 0.2426822, 0.5017912, 0.3388667, + 0.0614034, 0.0022610, -0.0002587, 0.0000707, -0.0000133, + 0.0000009, -0.0137526, 0.0186650, 0.3270770, -0.2783703, + -0.5293806, -0.0425397, -0.2375412, 0.0431033, -0.0351150, + -0.0268889, 0.0391641, -0.0031227, 0.0000755, -0.0000278, + 0.0000043, 0.0281523, 0.0329492, 0.1554702, -0.6259674, + -0.1034032, 0.7790752, 0.3166823, -0.0937828, 0.1438543, + -0.0089575, 0.0003006, -0.0001943, 0.0000845, -0.0000263, + -0.0003690, -0.0019110, 0.0680920, -0.1347461, -0.1106508, + -0.3419774, 0.1446935, 0.4883661, 0.4795704, 0.1361193, + 0.0027374, 0.0000421, -0.0070897, 0.0099868, 0.1457824, + -0.1021796, -0.3449057, 0.0281979, -0.3404917, 0.9149678, + 0.2893303, -0.1928670, 0.2975982, -0.0276010, 0.0011649, + -0.0005256, 0.0000970, -0.0193177, -0.0224288, -0.1052887, + 0.3178870, -0.0060455, -0.3014483, -0.6886549, 0.0725038, + 1.1050416, 0.2402464, 0.0017357, -0.0000395, 0.0000661, + -0.0000098, 0.0033862, -0.0048606, -0.0632856, 0.0335642, + 0.1803808, 0.0075567, 0.0695759, -0.1568576, -0.9937052, + 0.3577930, 0.9446220, 0.1809834, -0.0022642, 0.0012266, + -0.0002209, 0.0034570, 0.0040055, 0.0188183, -0.0533416, + 0.0041435, 0.0465130, 0.1377247, 0.0425998, -0.2226286, + -0.1571558, 0.1844677, 0.5613938, 0.3513951, 0.0282851, + -0.0009792, 0.0014548, 0.0165804, -0.0058906, -0.0522405, + -0.0085042, 0.0041360, 0.0020087, 0.3736605, 0.0539584, + -0.3724439, -0.4171006, 0.8159567, 0.3900812, 0.0065491}, std::vector{3, 3, 3, 2}, std::vector{3, 3, 3, 0}), SlaterTypeAtomicShell( 2, @@ -2509,18 +3185,38 @@ static const std::map k99l_anion{ 11.620626, 8.696235, 6.701076, 4.157477, 2.726803, 1.795842, 0.878993, 0.206907}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0007767, -0.0003690}, - {0.0039130, -0.0019110}, - {-0.0926586, 0.0680920}, - {0.2426822, -0.1347461}, - {0.5017912, -0.1106508}, - {0.3388667, -0.3419774}, - {0.0614034, 0.1446935}, - {0.0022610, 0.4883661}, - {-0.0002587, 0.4795704}, - {0.0000707, 0.1361193}, - {-0.0000133, 0.0027374}, - {0.0000009, 0.0000421}}, + std::vector{ + -0.0136331, 0.0201676, 0.9432129, -0.1274000, -0.0768179, + 0.2443424, 0.0091827, -0.0027588, 0.0018663, 0.0010504, + -0.0015629, 0.0001430, -0.0000063, 0.0000029, -0.0000006, + 0.0152730, 0.0184303, 0.1062307, -0.9457889, -0.2172463, + -0.0023621, -0.0013043, -0.0026943, 0.0037452, -0.0000888, + -0.0000184, 0.0000175, -0.0000093, 0.0000031, 0.0007767, + 0.0039130, -0.0926586, 0.2426822, 0.5017912, 0.3388667, + 0.0614034, 0.0022610, -0.0002587, 0.0000707, -0.0000133, + 0.0000009, -0.0137526, 0.0186650, 0.3270770, -0.2783703, + -0.5293806, -0.0425397, -0.2375412, 0.0431033, -0.0351150, + -0.0268889, 0.0391641, -0.0031227, 0.0000755, -0.0000278, + 0.0000043, 0.0281523, 0.0329492, 0.1554702, -0.6259674, + -0.1034032, 0.7790752, 0.3166823, -0.0937828, 0.1438543, + -0.0089575, 0.0003006, -0.0001943, 0.0000845, -0.0000263, + -0.0003690, -0.0019110, 0.0680920, -0.1347461, -0.1106508, + -0.3419774, 0.1446935, 0.4883661, 0.4795704, 0.1361193, + 0.0027374, 0.0000421, -0.0070897, 0.0099868, 0.1457824, + -0.1021796, -0.3449057, 0.0281979, -0.3404917, 0.9149678, + 0.2893303, -0.1928670, 0.2975982, -0.0276010, 0.0011649, + -0.0005256, 0.0000970, -0.0193177, -0.0224288, -0.1052887, + 0.3178870, -0.0060455, -0.3014483, -0.6886549, 0.0725038, + 1.1050416, 0.2402464, 0.0017357, -0.0000395, 0.0000661, + -0.0000098, 0.0033862, -0.0048606, -0.0632856, 0.0335642, + 0.1803808, 0.0075567, 0.0695759, -0.1568576, -0.9937052, + 0.3577930, 0.9446220, 0.1809834, -0.0022642, 0.0012266, + -0.0002209, 0.0034570, 0.0040055, 0.0188183, -0.0533416, + 0.0041435, 0.0465130, 0.1377247, 0.0425998, -0.2226286, + -0.1571558, 0.1844677, 0.5613938, 0.3513951, 0.0282851, + -0.0009792, 0.0014548, 0.0165804, -0.0058906, -0.0522405, + -0.0085042, 0.0041360, 0.0020087, 0.3736605, 0.0539584, + -0.3724439, -0.4171006, 0.8159567, 0.3900812, 0.0065491}, std::vector{5, 5}, std::vector{5, 5})})}, {50, SlaterTypeAtom( @@ -2539,25 +3235,38 @@ static const std::map k99l_anion{ 10.176580, 4.868171, 4.006024, 3.039834, 1.301440, 0.827032, 0.348192}, std::vector{1, 3, 1, 3, 3, 2, 2, 3, 3, 3, 2, 2, 2, 2, 1}, - std::vector>{ - {-0.0138183, -0.0132508, -0.0068447, 0.0033716, - -0.0010673}, - {0.0198562, 0.0175628, 0.0094001, -0.0047286, 0.0015475}, - {0.9410948, 0.3254143, 0.1455764, -0.0641719, 0.0182540}, - {-0.1279953, -0.2638608, -0.0986014, 0.0317580, - -0.0057559}, - {-0.0749505, -0.5191222, -0.3136082, 0.1690211, - -0.0541201}, - {0.2451754, 0.0125773, 0.0779480, -0.0128240, -0.0043821}, - {0.0097245, -0.3041022, -0.4121925, 0.1143258, -0.0086787}, - {-0.0023458, 0.0293897, 0.8990223, -0.0910092, -0.0217629}, - {0.0017831, -0.0262384, 0.2807362, -1.0320301, 0.4226436}, - {0.0009141, -0.0176844, -0.2110214, 0.5271259, 0.0160398}, - {-0.0013809, 0.0263304, 0.3343813, 0.7176434, -0.2702319}, - {0.0001422, -0.0024133, -0.0364427, 0.2118723, -0.5787906}, - {-0.0000059, 0.0000485, 0.0015625, -0.0032956, 0.7888065}, - {0.0000029, -0.0000167, -0.0007899, 0.0021796, 0.4667013}, - {-0.0000008, 0.0000031, 0.0002104, -0.0005747, 0.0108722}}, + std::vector{ + -0.0138183, 0.0198562, 0.9410948, -0.1279953, -0.0749505, + 0.2451754, 0.0097245, -0.0023458, 0.0017831, 0.0009141, + -0.0013809, 0.0001422, -0.0000059, 0.0000029, -0.0000008, + 0.0158245, 0.0183766, 0.1048576, -0.9423005, -0.2202437, + -0.0016597, -0.0022566, -0.0043002, 0.0058319, -0.0001775, + -0.0000665, 0.0000615, -0.0000261, 0.0000073, 0.0006748, + 0.0034267, -0.0229624, 0.1790588, 0.5136533, 0.2881761, + 0.0922255, 0.0034229, -0.0006622, 0.0001708, -0.0000326, + 0.0000041, -0.0132508, 0.0175628, 0.3254143, -0.2638608, + -0.5191222, 0.0125773, -0.3041022, 0.0293897, -0.0262384, + -0.0176844, 0.0263304, -0.0024133, 0.0000485, -0.0000167, + 0.0000031, 0.0274683, 0.0309618, 0.1465037, -0.6138386, + -0.1130942, 0.7732700, 0.3093412, -0.1387519, 0.2084323, + -0.0168521, 0.0022398, -0.0008740, 0.0002544, -0.0000603, + -0.0003516, -0.0018448, 0.0255010, -0.0983034, -0.1023303, + -0.3928070, 0.1654587, 0.5107462, 0.4847946, 0.1134103, + 0.0030447, 0.0000335, -0.0068447, 0.0094001, 0.1455764, + -0.0986014, -0.3136082, 0.0779480, -0.4121925, 0.8990223, + 0.2807362, -0.2110214, 0.3343813, -0.0364427, 0.0015625, + -0.0007899, 0.0002104, -0.0191676, -0.0214240, -0.1009453, + 0.3153120, -0.0001419, -0.2781282, -0.7070862, 0.1650614, + 1.1062552, 0.1389558, -0.0039361, 0.0027254, -0.0007383, + 0.0001407, 0.0033716, -0.0047286, -0.0641719, 0.0317580, + 0.1690211, -0.0128240, 0.1143258, -0.0910092, -1.0320301, + 0.5271259, 0.7176434, 0.2118723, -0.0032956, 0.0021796, + -0.0005747, 0.0044471, 0.0049585, 0.0233928, -0.0680307, + 0.0045469, 0.0530937, 0.1847434, 0.0459218, -0.2893138, + -0.2777657, 0.0281210, 0.6083342, 0.4959805, 0.0416434, + -0.0010673, 0.0015475, 0.0182540, -0.0057559, -0.0541201, + -0.0043821, -0.0086787, -0.0217629, 0.4226436, 0.0160398, + -0.2702319, -0.5787906, 0.7888065, 0.4667013, 0.0108722}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2567,21 +3276,38 @@ static const std::map k99l_anion{ 3.621333, 2.448783, 1.797727, 0.963211, 0.565190, 0.348192}, std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2, 2}, - std::vector>{ - {0.0158245, 0.0274683, -0.0191676, 0.0044471}, - {0.0183766, 0.0309618, -0.0214240, 0.0049585}, - {0.1048576, 0.1465037, -0.1009453, 0.0233928}, - {-0.9423005, -0.6138386, 0.3153120, -0.0680307}, - {-0.2202437, -0.1130942, -0.0001419, 0.0045469}, - {-0.0016597, 0.7732700, -0.2781282, 0.0530937}, - {-0.0022566, 0.3093412, -0.7070862, 0.1847434}, - {-0.0043002, -0.1387519, 0.1650614, 0.0459218}, - {0.0058319, 0.2084323, 1.1062552, -0.2893138}, - {-0.0001775, -0.0168521, 0.1389558, -0.2777657}, - {-0.0000665, 0.0022398, -0.0039361, 0.0281210}, - {0.0000615, -0.0008740, 0.0027254, 0.6083342}, - {-0.0000261, 0.0002544, -0.0007383, 0.4959805}, - {0.0000073, -0.0000603, 0.0001407, 0.0416434}}, + std::vector{ + -0.0138183, 0.0198562, 0.9410948, -0.1279953, -0.0749505, + 0.2451754, 0.0097245, -0.0023458, 0.0017831, 0.0009141, + -0.0013809, 0.0001422, -0.0000059, 0.0000029, -0.0000008, + 0.0158245, 0.0183766, 0.1048576, -0.9423005, -0.2202437, + -0.0016597, -0.0022566, -0.0043002, 0.0058319, -0.0001775, + -0.0000665, 0.0000615, -0.0000261, 0.0000073, 0.0006748, + 0.0034267, -0.0229624, 0.1790588, 0.5136533, 0.2881761, + 0.0922255, 0.0034229, -0.0006622, 0.0001708, -0.0000326, + 0.0000041, -0.0132508, 0.0175628, 0.3254143, -0.2638608, + -0.5191222, 0.0125773, -0.3041022, 0.0293897, -0.0262384, + -0.0176844, 0.0263304, -0.0024133, 0.0000485, -0.0000167, + 0.0000031, 0.0274683, 0.0309618, 0.1465037, -0.6138386, + -0.1130942, 0.7732700, 0.3093412, -0.1387519, 0.2084323, + -0.0168521, 0.0022398, -0.0008740, 0.0002544, -0.0000603, + -0.0003516, -0.0018448, 0.0255010, -0.0983034, -0.1023303, + -0.3928070, 0.1654587, 0.5107462, 0.4847946, 0.1134103, + 0.0030447, 0.0000335, -0.0068447, 0.0094001, 0.1455764, + -0.0986014, -0.3136082, 0.0779480, -0.4121925, 0.8990223, + 0.2807362, -0.2110214, 0.3343813, -0.0364427, 0.0015625, + -0.0007899, 0.0002104, -0.0191676, -0.0214240, -0.1009453, + 0.3153120, -0.0001419, -0.2781282, -0.7070862, 0.1650614, + 1.1062552, 0.1389558, -0.0039361, 0.0027254, -0.0007383, + 0.0001407, 0.0033716, -0.0047286, -0.0641719, 0.0317580, + 0.1690211, -0.0128240, 0.1143258, -0.0910092, -1.0320301, + 0.5271259, 0.7176434, 0.2118723, -0.0032956, 0.0021796, + -0.0005747, 0.0044471, 0.0049585, 0.0233928, -0.0680307, + 0.0045469, 0.0530937, 0.1847434, 0.0459218, -0.2893138, + -0.2777657, 0.0281210, 0.6083342, 0.4959805, 0.0416434, + -0.0010673, 0.0015475, 0.0182540, -0.0057559, -0.0541201, + -0.0043821, -0.0086787, -0.0217629, 0.4226436, 0.0160398, + -0.2702319, -0.5787906, 0.7888065, 0.4667013, 0.0108722}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 0}), SlaterTypeAtomicShell( 2, @@ -2589,18 +3315,38 @@ static const std::map k99l_anion{ 11.836843, 9.058130, 7.334322, 4.348937, 2.914349, 1.946943, 1.009402, 0.348192}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0006748, -0.0003516}, - {0.0034267, -0.0018448}, - {-0.0229624, 0.0255010}, - {0.1790588, -0.0983034}, - {0.5136533, -0.1023303}, - {0.2881761, -0.3928070}, - {0.0922255, 0.1654587}, - {0.0034229, 0.5107462}, - {-0.0006622, 0.4847946}, - {0.0001708, 0.1134103}, - {-0.0000326, 0.0030447}, - {0.0000041, 0.0000335}}, + std::vector{ + -0.0138183, 0.0198562, 0.9410948, -0.1279953, -0.0749505, + 0.2451754, 0.0097245, -0.0023458, 0.0017831, 0.0009141, + -0.0013809, 0.0001422, -0.0000059, 0.0000029, -0.0000008, + 0.0158245, 0.0183766, 0.1048576, -0.9423005, -0.2202437, + -0.0016597, -0.0022566, -0.0043002, 0.0058319, -0.0001775, + -0.0000665, 0.0000615, -0.0000261, 0.0000073, 0.0006748, + 0.0034267, -0.0229624, 0.1790588, 0.5136533, 0.2881761, + 0.0922255, 0.0034229, -0.0006622, 0.0001708, -0.0000326, + 0.0000041, -0.0132508, 0.0175628, 0.3254143, -0.2638608, + -0.5191222, 0.0125773, -0.3041022, 0.0293897, -0.0262384, + -0.0176844, 0.0263304, -0.0024133, 0.0000485, -0.0000167, + 0.0000031, 0.0274683, 0.0309618, 0.1465037, -0.6138386, + -0.1130942, 0.7732700, 0.3093412, -0.1387519, 0.2084323, + -0.0168521, 0.0022398, -0.0008740, 0.0002544, -0.0000603, + -0.0003516, -0.0018448, 0.0255010, -0.0983034, -0.1023303, + -0.3928070, 0.1654587, 0.5107462, 0.4847946, 0.1134103, + 0.0030447, 0.0000335, -0.0068447, 0.0094001, 0.1455764, + -0.0986014, -0.3136082, 0.0779480, -0.4121925, 0.8990223, + 0.2807362, -0.2110214, 0.3343813, -0.0364427, 0.0015625, + -0.0007899, 0.0002104, -0.0191676, -0.0214240, -0.1009453, + 0.3153120, -0.0001419, -0.2781282, -0.7070862, 0.1650614, + 1.1062552, 0.1389558, -0.0039361, 0.0027254, -0.0007383, + 0.0001407, 0.0033716, -0.0047286, -0.0641719, 0.0317580, + 0.1690211, -0.0128240, 0.1143258, -0.0910092, -1.0320301, + 0.5271259, 0.7176434, 0.2118723, -0.0032956, 0.0021796, + -0.0005747, 0.0044471, 0.0049585, 0.0233928, -0.0680307, + 0.0045469, 0.0530937, 0.1847434, 0.0459218, -0.2893138, + -0.2777657, 0.0281210, 0.6083342, 0.4959805, 0.0416434, + -0.0010673, 0.0015475, 0.0182540, -0.0057559, -0.0541201, + -0.0043821, -0.0086787, -0.0217629, 0.4226436, 0.0160398, + -0.2702319, -0.5787906, 0.7888065, 0.4667013, 0.0108722}, std::vector{5, 5}, std::vector{5, 5})})}, {51, SlaterTypeAtom( @@ -2619,26 +3365,38 @@ static const std::map k99l_anion{ 10.809756, 5.084521, 4.177670, 3.294303, 1.426771, 0.923016, 0.380412}, std::vector{1, 3, 1, 3, 3, 2, 2, 3, 3, 3, 2, 2, 2, 2, 1}, - std::vector>{ - {-0.0141928, -0.0131150, -0.0067904, 0.0034078, - -0.0011473}, - {0.0199444, 0.0171203, 0.0091802, -0.0047097, 0.0016323}, - {0.9397293, 0.3247224, 0.1458471, -0.0651759, 0.0198790}, - {-0.1306681, -0.2613933, -0.0987088, 0.0320631, - -0.0065341}, - {-0.0764538, -0.5284025, -0.3150808, 0.1721080, - -0.0588917}, - {0.2502062, 0.0203516, 0.0839064, -0.0157034, -0.0034135}, - {0.0106821, -0.3073575, -0.4307024, 0.1309100, -0.0141908}, - {-0.0037390, 0.0451257, 0.8336697, 0.1256863, -0.1177532}, - {0.0030187, -0.0392193, 0.3368850, -1.1840399, 0.5239394}, - {0.0012667, -0.0195442, -0.2495807, 0.7808821, -0.0559575}, - {-0.0019415, 0.0298046, 0.4083330, 0.3228149, -0.0485069}, - {0.0002286, -0.0033016, -0.0543641, 0.2950699, -0.8008331}, - {-0.0000047, 0.0000268, 0.0016560, -0.0034688, 0.8565773}, - {0.0000018, -0.0000027, -0.0007845, 0.0024001, 0.4478187}, - {-0.0000004, -0.0000013, 0.0001823, -0.0005461, - 0.0095344}}, + std::vector{ + -0.0141928, 0.0199444, 0.9397293, -0.1306681, -0.0764538, + 0.2502062, 0.0106821, -0.0037390, 0.0030187, 0.0012667, + -0.0019415, 0.0002286, -0.0000047, 0.0000018, -0.0000004, + 0.0152445, 0.0177389, 0.1013657, -0.9372823, -0.2210263, + -0.0005558, -0.0034130, -0.0052029, 0.0072537, -0.0004024, + -0.0000713, 0.0000724, -0.0000300, 0.0000083, 0.0006751, + 0.0035203, -0.0240347, 0.1709648, 0.5229215, 0.2932485, + 0.0860199, 0.0027357, -0.0005220, 0.0000965, -0.0000228, + 0.0000030, -0.0131150, 0.0171203, 0.3247224, -0.2613933, + -0.5284025, 0.0203516, -0.3073575, 0.0451257, -0.0392193, + -0.0195442, 0.0298046, -0.0033016, 0.0000268, -0.0000027, + -0.0000013, 0.0261096, 0.0295452, 0.1398144, -0.6061088, + -0.1206951, 0.7299127, 0.3275341, -0.1989825, 0.3077075, + -0.0324281, 0.0022473, -0.0011699, 0.0003343, -0.0000806, + -0.0003863, -0.0020750, 0.0241934, -0.0946237, -0.1144670, + -0.4164377, 0.1919972, 0.5592006, 0.4649712, 0.0739717, + 0.0014905, 0.0001087, -0.0067904, 0.0091802, 0.1458471, + -0.0987088, -0.3150808, 0.0839064, -0.4307024, 0.8336697, + 0.3368850, -0.2495807, 0.4083330, -0.0543641, 0.0016560, + -0.0007845, 0.0001823, -0.0188258, -0.0211213, -0.0994919, + 0.3189534, 0.0059632, -0.1863522, -0.7442138, 0.4156953, + 0.7229491, 0.2244747, -0.0010878, 0.0025321, -0.0003806, + 0.0001414, 0.0034078, -0.0047097, -0.0651759, 0.0320631, + 0.1721080, -0.0157034, 0.1309100, 0.1256863, -1.1840399, + 0.7808821, 0.3228149, 0.2950699, -0.0034688, 0.0024001, + -0.0005461, 0.0050029, 0.0056006, 0.0264012, -0.0783335, + 0.0042643, 0.0335532, 0.2248847, 0.0048074, -0.1874018, + -0.3902175, 0.1076938, 0.6266632, 0.4263521, 0.0338499, + -0.0011473, 0.0016323, 0.0198790, -0.0065341, -0.0588917, + -0.0034135, -0.0141908, -0.1177532, 0.5239394, -0.0559575, + -0.0485069, -0.8008331, 0.8565773, 0.4478187, 0.0095344}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2648,21 +3406,38 @@ static const std::map k99l_anion{ 3.822874, 2.819023, 1.833682, 1.026448, 0.607960, 0.380412}, std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2, 2}, - std::vector>{ - {0.0152445, 0.0261096, -0.0188258, 0.0050029}, - {0.0177389, 0.0295452, -0.0211213, 0.0056006}, - {0.1013657, 0.1398144, -0.0994919, 0.0264012}, - {-0.9372823, -0.6061088, 0.3189534, -0.0783335}, - {-0.2210263, -0.1206951, 0.0059632, 0.0042643}, - {-0.0005558, 0.7299127, -0.1863522, 0.0335532}, - {-0.0034130, 0.3275341, -0.7442138, 0.2248847}, - {-0.0052029, -0.1989825, 0.4156953, 0.0048074}, - {0.0072537, 0.3077075, 0.7229491, -0.1874018}, - {-0.0004024, -0.0324281, 0.2244747, -0.3902175}, - {-0.0000713, 0.0022473, -0.0010878, 0.1076938}, - {0.0000724, -0.0011699, 0.0025321, 0.6266632}, - {-0.0000300, 0.0003343, -0.0003806, 0.4263521}, - {0.0000083, -0.0000806, 0.0001414, 0.0338499}}, + std::vector{ + -0.0141928, 0.0199444, 0.9397293, -0.1306681, -0.0764538, + 0.2502062, 0.0106821, -0.0037390, 0.0030187, 0.0012667, + -0.0019415, 0.0002286, -0.0000047, 0.0000018, -0.0000004, + 0.0152445, 0.0177389, 0.1013657, -0.9372823, -0.2210263, + -0.0005558, -0.0034130, -0.0052029, 0.0072537, -0.0004024, + -0.0000713, 0.0000724, -0.0000300, 0.0000083, 0.0006751, + 0.0035203, -0.0240347, 0.1709648, 0.5229215, 0.2932485, + 0.0860199, 0.0027357, -0.0005220, 0.0000965, -0.0000228, + 0.0000030, -0.0131150, 0.0171203, 0.3247224, -0.2613933, + -0.5284025, 0.0203516, -0.3073575, 0.0451257, -0.0392193, + -0.0195442, 0.0298046, -0.0033016, 0.0000268, -0.0000027, + -0.0000013, 0.0261096, 0.0295452, 0.1398144, -0.6061088, + -0.1206951, 0.7299127, 0.3275341, -0.1989825, 0.3077075, + -0.0324281, 0.0022473, -0.0011699, 0.0003343, -0.0000806, + -0.0003863, -0.0020750, 0.0241934, -0.0946237, -0.1144670, + -0.4164377, 0.1919972, 0.5592006, 0.4649712, 0.0739717, + 0.0014905, 0.0001087, -0.0067904, 0.0091802, 0.1458471, + -0.0987088, -0.3150808, 0.0839064, -0.4307024, 0.8336697, + 0.3368850, -0.2495807, 0.4083330, -0.0543641, 0.0016560, + -0.0007845, 0.0001823, -0.0188258, -0.0211213, -0.0994919, + 0.3189534, 0.0059632, -0.1863522, -0.7442138, 0.4156953, + 0.7229491, 0.2244747, -0.0010878, 0.0025321, -0.0003806, + 0.0001414, 0.0034078, -0.0047097, -0.0651759, 0.0320631, + 0.1721080, -0.0157034, 0.1309100, 0.1256863, -1.1840399, + 0.7808821, 0.3228149, 0.2950699, -0.0034688, 0.0024001, + -0.0005461, 0.0050029, 0.0056006, 0.0264012, -0.0783335, + 0.0042643, 0.0335532, 0.2248847, 0.0048074, -0.1874018, + -0.3902175, 0.1076938, 0.6266632, 0.4263521, 0.0338499, + -0.0011473, 0.0016323, 0.0198790, -0.0065341, -0.0588917, + -0.0034135, -0.0141908, -0.1177532, 0.5239394, -0.0559575, + -0.0485069, -0.8008331, 0.8565773, 0.4478187, 0.0095344}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 1}), SlaterTypeAtomicShell( 2, @@ -2670,18 +3445,38 @@ static const std::map k99l_anion{ 12.226480, 9.309346, 7.533815, 4.424274, 3.010951, 1.978292, 1.023030, 0.380412}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0006751, -0.0003863}, - {0.0035203, -0.0020750}, - {-0.0240347, 0.0241934}, - {0.1709648, -0.0946237}, - {0.5229215, -0.1144670}, - {0.2932485, -0.4164377}, - {0.0860199, 0.1919972}, - {0.0027357, 0.5592006}, - {-0.0005220, 0.4649712}, - {0.0000965, 0.0739717}, - {-0.0000228, 0.0014905}, - {0.0000030, 0.0001087}}, + std::vector{ + -0.0141928, 0.0199444, 0.9397293, -0.1306681, -0.0764538, + 0.2502062, 0.0106821, -0.0037390, 0.0030187, 0.0012667, + -0.0019415, 0.0002286, -0.0000047, 0.0000018, -0.0000004, + 0.0152445, 0.0177389, 0.1013657, -0.9372823, -0.2210263, + -0.0005558, -0.0034130, -0.0052029, 0.0072537, -0.0004024, + -0.0000713, 0.0000724, -0.0000300, 0.0000083, 0.0006751, + 0.0035203, -0.0240347, 0.1709648, 0.5229215, 0.2932485, + 0.0860199, 0.0027357, -0.0005220, 0.0000965, -0.0000228, + 0.0000030, -0.0131150, 0.0171203, 0.3247224, -0.2613933, + -0.5284025, 0.0203516, -0.3073575, 0.0451257, -0.0392193, + -0.0195442, 0.0298046, -0.0033016, 0.0000268, -0.0000027, + -0.0000013, 0.0261096, 0.0295452, 0.1398144, -0.6061088, + -0.1206951, 0.7299127, 0.3275341, -0.1989825, 0.3077075, + -0.0324281, 0.0022473, -0.0011699, 0.0003343, -0.0000806, + -0.0003863, -0.0020750, 0.0241934, -0.0946237, -0.1144670, + -0.4164377, 0.1919972, 0.5592006, 0.4649712, 0.0739717, + 0.0014905, 0.0001087, -0.0067904, 0.0091802, 0.1458471, + -0.0987088, -0.3150808, 0.0839064, -0.4307024, 0.8336697, + 0.3368850, -0.2495807, 0.4083330, -0.0543641, 0.0016560, + -0.0007845, 0.0001823, -0.0188258, -0.0211213, -0.0994919, + 0.3189534, 0.0059632, -0.1863522, -0.7442138, 0.4156953, + 0.7229491, 0.2244747, -0.0010878, 0.0025321, -0.0003806, + 0.0001414, 0.0034078, -0.0047097, -0.0651759, 0.0320631, + 0.1721080, -0.0157034, 0.1309100, 0.1256863, -1.1840399, + 0.7808821, 0.3228149, 0.2950699, -0.0034688, 0.0024001, + -0.0005461, 0.0050029, 0.0056006, 0.0264012, -0.0783335, + 0.0042643, 0.0335532, 0.2248847, 0.0048074, -0.1874018, + -0.3902175, 0.1076938, 0.6266632, 0.4263521, 0.0338499, + -0.0011473, 0.0016323, 0.0198790, -0.0065341, -0.0588917, + -0.0034135, -0.0141908, -0.1177532, 0.5239394, -0.0559575, + -0.0485069, -0.8008331, 0.8565773, 0.4478187, 0.0095344}, std::vector{5, 5}, std::vector{5, 5})})}, {52, SlaterTypeAtom( @@ -2700,26 +3495,38 @@ static const std::map k99l_anion{ 11.500387, 5.338931, 4.354008, 3.598887, 1.543469, 1.014789, 0.439220}, std::vector{1, 3, 1, 3, 3, 2, 2, 3, 3, 3, 2, 2, 2, 2, 1}, - std::vector>{ - {-0.0143932, -0.0130455, -0.0067416, 0.0033951, - -0.0012193}, - {0.0199657, 0.0168675, 0.0090121, -0.0046249, 0.0017158}, - {0.9392786, 0.3246354, 0.1463100, -0.0661231, 0.0212964}, - {-0.1323231, -0.2635481, -0.1010178, 0.0342491, - -0.0072532}, - {-0.0782091, -0.5381882, -0.3224378, 0.1775261, - -0.0647529}, - {0.2537162, 0.0167374, 0.0817764, -0.0157055, -0.0046540}, - {0.0113479, -0.2978286, -0.4403559, 0.1459397, -0.0151956}, - {-0.0058402, 0.0749923, 0.7030322, 0.4593905, -0.2893801}, - {0.0047792, -0.0640411, 0.4583352, -1.4349070, 0.6897869}, - {0.0014140, -0.0224189, -0.3030897, 1.0804712, -0.1251484}, - {-0.0023001, 0.0361803, 0.5285607, -0.2525433, 0.3129503}, - {0.0003876, -0.0057986, -0.0986951, 0.4958316, -1.1398850}, - {-0.0000054, 0.0000280, 0.0020354, -0.0043522, 0.8986827}, - {0.0000022, -0.0000018, -0.0009962, 0.0032828, 0.4421499}, - {-0.0000005, -0.0000020, 0.0002393, -0.0007839, - 0.0094548}}, + std::vector{ + -0.0143932, 0.0199657, 0.9392786, -0.1323231, -0.0782091, + 0.2537162, 0.0113479, -0.0058402, 0.0047792, 0.0014140, + -0.0023001, 0.0003876, -0.0000054, 0.0000022, -0.0000005, + 0.0151440, 0.0176003, 0.0998026, -0.9343140, -0.2228118, + 0.0022257, -0.0063711, -0.0073765, 0.0106251, -0.0010261, + -0.0001030, 0.0000940, -0.0000374, 0.0000102, 0.0007250, + 0.0035918, -0.0485453, 0.1881888, 0.5306449, 0.2876293, + 0.0895323, 0.0030475, -0.0008033, 0.0001623, -0.0000402, + 0.0000073, -0.0130455, 0.0168675, 0.3246354, -0.2635481, + -0.5381882, 0.0167374, -0.2978286, 0.0749923, -0.0640411, + -0.0224189, 0.0361803, -0.0057986, 0.0000280, -0.0000018, + -0.0000020, 0.0250414, 0.0283638, 0.1341043, -0.5997170, + -0.1289629, 0.6631113, 0.3622625, -0.2807217, 0.4584277, + -0.0746964, 0.0043449, -0.0015193, 0.0003748, -0.0000883, + -0.0004218, -0.0021485, 0.0429167, -0.1128511, -0.1185071, + -0.4534113, 0.2208888, 0.6263285, 0.4220345, 0.0456469, + 0.0008071, 0.0001145, -0.0067416, 0.0090121, 0.1463100, + -0.1010178, -0.3224378, 0.0817764, -0.4403559, 0.7030322, + 0.4583352, -0.3030897, 0.5285607, -0.0986951, 0.0020354, + -0.0009962, 0.0002393, -0.0185982, -0.0208815, -0.0983022, + 0.3235037, 0.0130857, -0.0273966, -0.8355113, 0.6827556, + 0.2943408, 0.3298143, -0.0022837, 0.0038092, -0.0000868, + 0.0001732, 0.0033951, -0.0046249, -0.0661231, 0.0342491, + 0.1775261, -0.0157055, 0.1459397, 0.4593905, -1.4349070, + 1.0804712, -0.2525433, 0.4958316, -0.0043522, 0.0032828, + -0.0007839, 0.0055130, 0.0061761, 0.0290949, -0.0879742, + 0.0035556, -0.0162770, 0.2836807, -0.0520832, -0.0174648, + -0.5822654, 0.0694874, 0.6741054, 0.4590286, 0.0362080, + -0.0012193, 0.0017158, 0.0212964, -0.0072532, -0.0647529, + -0.0046540, -0.0151956, -0.2893801, 0.6897869, -0.1251484, + 0.3129503, -1.1398850, 0.8986827, 0.4421499, 0.0094548}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2729,21 +3536,38 @@ static const std::map k99l_anion{ 3.986007, 3.099862, 2.193439, 1.200562, 0.704625, 0.439220}, std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2, 2}, - std::vector>{ - {0.0151440, 0.0250414, -0.0185982, 0.0055130}, - {0.0176003, 0.0283638, -0.0208815, 0.0061761}, - {0.0998026, 0.1341043, -0.0983022, 0.0290949}, - {-0.9343140, -0.5997170, 0.3235037, -0.0879742}, - {-0.2228118, -0.1289629, 0.0130857, 0.0035556}, - {0.0022257, 0.6631113, -0.0273966, -0.0162770}, - {-0.0063711, 0.3622625, -0.8355113, 0.2836807}, - {-0.0073765, -0.2807217, 0.6827556, -0.0520832}, - {0.0106251, 0.4584277, 0.2943408, -0.0174648}, - {-0.0010261, -0.0746964, 0.3298143, -0.5822654}, - {-0.0001030, 0.0043449, -0.0022837, 0.0694874}, - {0.0000940, -0.0015193, 0.0038092, 0.6741054}, - {-0.0000374, 0.0003748, -0.0000868, 0.4590286}, - {0.0000102, -0.0000883, 0.0001732, 0.0362080}}, + std::vector{ + -0.0143932, 0.0199657, 0.9392786, -0.1323231, -0.0782091, + 0.2537162, 0.0113479, -0.0058402, 0.0047792, 0.0014140, + -0.0023001, 0.0003876, -0.0000054, 0.0000022, -0.0000005, + 0.0151440, 0.0176003, 0.0998026, -0.9343140, -0.2228118, + 0.0022257, -0.0063711, -0.0073765, 0.0106251, -0.0010261, + -0.0001030, 0.0000940, -0.0000374, 0.0000102, 0.0007250, + 0.0035918, -0.0485453, 0.1881888, 0.5306449, 0.2876293, + 0.0895323, 0.0030475, -0.0008033, 0.0001623, -0.0000402, + 0.0000073, -0.0130455, 0.0168675, 0.3246354, -0.2635481, + -0.5381882, 0.0167374, -0.2978286, 0.0749923, -0.0640411, + -0.0224189, 0.0361803, -0.0057986, 0.0000280, -0.0000018, + -0.0000020, 0.0250414, 0.0283638, 0.1341043, -0.5997170, + -0.1289629, 0.6631113, 0.3622625, -0.2807217, 0.4584277, + -0.0746964, 0.0043449, -0.0015193, 0.0003748, -0.0000883, + -0.0004218, -0.0021485, 0.0429167, -0.1128511, -0.1185071, + -0.4534113, 0.2208888, 0.6263285, 0.4220345, 0.0456469, + 0.0008071, 0.0001145, -0.0067416, 0.0090121, 0.1463100, + -0.1010178, -0.3224378, 0.0817764, -0.4403559, 0.7030322, + 0.4583352, -0.3030897, 0.5285607, -0.0986951, 0.0020354, + -0.0009962, 0.0002393, -0.0185982, -0.0208815, -0.0983022, + 0.3235037, 0.0130857, -0.0273966, -0.8355113, 0.6827556, + 0.2943408, 0.3298143, -0.0022837, 0.0038092, -0.0000868, + 0.0001732, 0.0033951, -0.0046249, -0.0661231, 0.0342491, + 0.1775261, -0.0157055, 0.1459397, 0.4593905, -1.4349070, + 1.0804712, -0.2525433, 0.4958316, -0.0043522, 0.0032828, + -0.0007839, 0.0055130, 0.0061761, 0.0290949, -0.0879742, + 0.0035556, -0.0162770, 0.2836807, -0.0520832, -0.0174648, + -0.5822654, 0.0694874, 0.6741054, 0.4590286, 0.0362080, + -0.0012193, 0.0017158, 0.0212964, -0.0072532, -0.0647529, + -0.0046540, -0.0151956, -0.2893801, 0.6897869, -0.1251484, + 0.3129503, -1.1398850, 0.8986827, 0.4421499, 0.0094548}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 2}), SlaterTypeAtomicShell( 2, @@ -2751,18 +3575,38 @@ static const std::map k99l_anion{ 12.602923, 9.590733, 7.865781, 4.505846, 3.085856, 1.975996, 1.029740, 0.439220}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0007250, -0.0004218}, - {0.0035918, -0.0021485}, - {-0.0485453, 0.0429167}, - {0.1881888, -0.1128511}, - {0.5306449, -0.1185071}, - {0.2876293, -0.4534113}, - {0.0895323, 0.2208888}, - {0.0030475, 0.6263285}, - {-0.0008033, 0.4220345}, - {0.0001623, 0.0456469}, - {-0.0000402, 0.0008071}, - {0.0000073, 0.0001145}}, + std::vector{ + -0.0143932, 0.0199657, 0.9392786, -0.1323231, -0.0782091, + 0.2537162, 0.0113479, -0.0058402, 0.0047792, 0.0014140, + -0.0023001, 0.0003876, -0.0000054, 0.0000022, -0.0000005, + 0.0151440, 0.0176003, 0.0998026, -0.9343140, -0.2228118, + 0.0022257, -0.0063711, -0.0073765, 0.0106251, -0.0010261, + -0.0001030, 0.0000940, -0.0000374, 0.0000102, 0.0007250, + 0.0035918, -0.0485453, 0.1881888, 0.5306449, 0.2876293, + 0.0895323, 0.0030475, -0.0008033, 0.0001623, -0.0000402, + 0.0000073, -0.0130455, 0.0168675, 0.3246354, -0.2635481, + -0.5381882, 0.0167374, -0.2978286, 0.0749923, -0.0640411, + -0.0224189, 0.0361803, -0.0057986, 0.0000280, -0.0000018, + -0.0000020, 0.0250414, 0.0283638, 0.1341043, -0.5997170, + -0.1289629, 0.6631113, 0.3622625, -0.2807217, 0.4584277, + -0.0746964, 0.0043449, -0.0015193, 0.0003748, -0.0000883, + -0.0004218, -0.0021485, 0.0429167, -0.1128511, -0.1185071, + -0.4534113, 0.2208888, 0.6263285, 0.4220345, 0.0456469, + 0.0008071, 0.0001145, -0.0067416, 0.0090121, 0.1463100, + -0.1010178, -0.3224378, 0.0817764, -0.4403559, 0.7030322, + 0.4583352, -0.3030897, 0.5285607, -0.0986951, 0.0020354, + -0.0009962, 0.0002393, -0.0185982, -0.0208815, -0.0983022, + 0.3235037, 0.0130857, -0.0273966, -0.8355113, 0.6827556, + 0.2943408, 0.3298143, -0.0022837, 0.0038092, -0.0000868, + 0.0001732, 0.0033951, -0.0046249, -0.0661231, 0.0342491, + 0.1775261, -0.0157055, 0.1459397, 0.4593905, -1.4349070, + 1.0804712, -0.2525433, 0.4958316, -0.0043522, 0.0032828, + -0.0007839, 0.0055130, 0.0061761, 0.0290949, -0.0879742, + 0.0035556, -0.0162770, 0.2836807, -0.0520832, -0.0174648, + -0.5822654, 0.0694874, 0.6741054, 0.4590286, 0.0362080, + -0.0012193, 0.0017158, 0.0212964, -0.0072532, -0.0647529, + -0.0046540, -0.0151956, -0.2893801, 0.6897869, -0.1251484, + 0.3129503, -1.1398850, 0.8986827, 0.4421499, 0.0094548}, std::vector{5, 5}, std::vector{5, 5})})}, {53, SlaterTypeAtom( @@ -2781,26 +3625,38 @@ static const std::map k99l_anion{ 12.583482, 5.587956, 4.521078, 3.895939, 1.664154, 1.112226, 0.508250}, std::vector{1, 3, 1, 3, 3, 2, 2, 3, 4, 3, 2, 2, 2, 2, 1}, - std::vector>{ - {-0.0155173, -0.0137756, -0.0071152, 0.0036292, - -0.0013745}, - {0.0204136, 0.0169859, 0.0090567, -0.0047029, 0.0018428}, - {0.9399270, 0.3257493, 0.1474089, -0.0674541, 0.0227067}, - {-0.1302187, -0.2566192, -0.0988619, 0.0334948, - -0.0068857}, - {-0.0754311, -0.5308314, -0.3127303, 0.1756113, - -0.0680776}, - {0.2498953, 0.0284192, 0.0939526, -0.0209970, -0.0045298}, - {0.0106324, -0.3235624, -0.4704189, 0.1733543, -0.0220064}, - {-0.0023242, 0.0330144, 1.0417484, -0.5273469, 0.1975418}, - {0.0013565, -0.0221871, 0.0968833, -0.3864838, 0.1998568}, - {0.0010172, -0.0221393, -0.3641140, 1.3693752, -0.2099566}, - {-0.0018215, 0.0387951, 0.6962698, -0.9461459, 0.8604314}, - {0.0004409, -0.0087909, -0.1795455, 0.8238781, -1.6350660}, - {-0.0000053, 0.0000158, 0.0024659, -0.0050630, 0.9152105}, - {0.0000025, 0.0000052, -0.0012446, 0.0041826, 0.4586327}, - {-0.0000006, -0.0000043, 0.0003127, -0.0010541, - 0.0106418}}, + std::vector{ + -0.0155173, 0.0204136, 0.9399270, -0.1302187, -0.0754311, + 0.2498953, 0.0106324, -0.0023242, 0.0013565, 0.0010172, + -0.0018215, 0.0004409, -0.0000053, 0.0000025, -0.0000006, + 0.0152038, 0.0176077, 0.0987903, -0.9311461, -0.2257140, + 0.0079736, -0.0120916, -0.0090579, 0.0139820, -0.0022583, + -0.0001386, 0.0001258, -0.0000501, 0.0000139, 0.0007950, + 0.0037971, -0.0329864, 0.1667721, 0.5247984, 0.2793710, + 0.1079769, 0.0029290, -0.0007920, 0.0001308, -0.0000396, + 0.0000103, -0.0137756, 0.0169859, 0.3257493, -0.2566192, + -0.5308314, 0.0284192, -0.3235624, 0.0330144, -0.0221871, + -0.0221393, 0.0387951, -0.0087909, 0.0000158, 0.0000052, + -0.0000043, 0.0240919, 0.0272491, 0.1287775, -0.5933682, + -0.1375959, 0.5140604, 0.4803682, -0.3568584, 0.6411659, + -0.1545951, 0.0057791, -0.0018849, 0.0004812, -0.0001093, + -0.0005190, -0.0025554, 0.0317327, -0.1009594, -0.1126362, + -0.4702185, 0.2106314, 0.6741838, 0.3930051, 0.0339939, + 0.0001353, 0.0001844, -0.0071152, 0.0090567, 0.1474089, + -0.0988619, -0.3127303, 0.0939526, -0.4704189, 1.0417484, + 0.0968833, -0.3641140, 0.6962698, -0.1795455, 0.0024659, + -0.0012446, 0.0003127, -0.0185268, -0.0207655, -0.0977567, + 0.3294933, 0.0204090, 0.3046644, -1.0946434, 0.9550797, + -0.2633789, 0.5543373, -0.0024413, 0.0036966, -0.0007063, + 0.0001654, 0.0036292, -0.0047029, -0.0674541, 0.0334948, + 0.1756113, -0.0209970, 0.1733543, -0.5273469, -0.3864838, + 1.3693752, -0.9461459, 0.8238781, -0.0050630, 0.0041826, + -0.0010541, 0.0059575, 0.0066626, 0.0313864, -0.0965045, + 0.0025838, -0.1395201, 0.4044950, -0.1209106, 0.2882797, + -0.8634674, 0.0656231, 0.7009569, 0.4626981, 0.0345341, + -0.0013745, 0.0018428, 0.0227067, -0.0068857, -0.0680776, + -0.0045298, -0.0220064, 0.1975418, 0.1998568, -0.2099566, + 0.8604314, -1.6350660, 0.9152105, 0.4586327, 0.0106418}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2810,21 +3666,38 @@ static const std::map k99l_anion{ 4.147298, 3.429415, 2.407831, 1.325387, 0.792179, 0.508250}, std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2, 2}, - std::vector>{ - {0.0152038, 0.0240919, -0.0185268, 0.0059575}, - {0.0176077, 0.0272491, -0.0207655, 0.0066626}, - {0.0987903, 0.1287775, -0.0977567, 0.0313864}, - {-0.9311461, -0.5933682, 0.3294933, -0.0965045}, - {-0.2257140, -0.1375959, 0.0204090, 0.0025838}, - {0.0079736, 0.5140604, 0.3046644, -0.1395201}, - {-0.0120916, 0.4803682, -1.0946434, 0.4044950}, - {-0.0090579, -0.3568584, 0.9550797, -0.1209106}, - {0.0139820, 0.6411659, -0.2633789, 0.2882797}, - {-0.0022583, -0.1545951, 0.5543373, -0.8634674}, - {-0.0001386, 0.0057791, -0.0024413, 0.0656231}, - {0.0001258, -0.0018849, 0.0036966, 0.7009569}, - {-0.0000501, 0.0004812, -0.0007063, 0.4626981}, - {0.0000139, -0.0001093, 0.0001654, 0.0345341}}, + std::vector{ + -0.0155173, 0.0204136, 0.9399270, -0.1302187, -0.0754311, + 0.2498953, 0.0106324, -0.0023242, 0.0013565, 0.0010172, + -0.0018215, 0.0004409, -0.0000053, 0.0000025, -0.0000006, + 0.0152038, 0.0176077, 0.0987903, -0.9311461, -0.2257140, + 0.0079736, -0.0120916, -0.0090579, 0.0139820, -0.0022583, + -0.0001386, 0.0001258, -0.0000501, 0.0000139, 0.0007950, + 0.0037971, -0.0329864, 0.1667721, 0.5247984, 0.2793710, + 0.1079769, 0.0029290, -0.0007920, 0.0001308, -0.0000396, + 0.0000103, -0.0137756, 0.0169859, 0.3257493, -0.2566192, + -0.5308314, 0.0284192, -0.3235624, 0.0330144, -0.0221871, + -0.0221393, 0.0387951, -0.0087909, 0.0000158, 0.0000052, + -0.0000043, 0.0240919, 0.0272491, 0.1287775, -0.5933682, + -0.1375959, 0.5140604, 0.4803682, -0.3568584, 0.6411659, + -0.1545951, 0.0057791, -0.0018849, 0.0004812, -0.0001093, + -0.0005190, -0.0025554, 0.0317327, -0.1009594, -0.1126362, + -0.4702185, 0.2106314, 0.6741838, 0.3930051, 0.0339939, + 0.0001353, 0.0001844, -0.0071152, 0.0090567, 0.1474089, + -0.0988619, -0.3127303, 0.0939526, -0.4704189, 1.0417484, + 0.0968833, -0.3641140, 0.6962698, -0.1795455, 0.0024659, + -0.0012446, 0.0003127, -0.0185268, -0.0207655, -0.0977567, + 0.3294933, 0.0204090, 0.3046644, -1.0946434, 0.9550797, + -0.2633789, 0.5543373, -0.0024413, 0.0036966, -0.0007063, + 0.0001654, 0.0036292, -0.0047029, -0.0674541, 0.0334948, + 0.1756113, -0.0209970, 0.1733543, -0.5273469, -0.3864838, + 1.3693752, -0.9461459, 0.8238781, -0.0050630, 0.0041826, + -0.0010541, 0.0059575, 0.0066626, 0.0313864, -0.0965045, + 0.0025838, -0.1395201, 0.4044950, -0.1209106, 0.2882797, + -0.8634674, 0.0656231, 0.7009569, 0.4626981, 0.0345341, + -0.0013745, 0.0018428, 0.0227067, -0.0068857, -0.0680776, + -0.0045298, -0.0220064, 0.1975418, 0.1998568, -0.2099566, + 0.8604314, -1.6350660, 0.9152105, 0.4586327, 0.0106418}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2832,16 +3705,36 @@ static const std::map k99l_anion{ 13.004131, 10.015551, 8.247493, 4.658977, 3.214866, 1.994610, 0.998746, 0.508250}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0007950, -0.0005190}, - {0.0037971, -0.0025554}, - {-0.0329864, 0.0317327}, - {0.1667721, -0.1009594}, - {0.5247984, -0.1126362}, - {0.2793710, -0.4702185}, - {0.1079769, 0.2106314}, - {0.0029290, 0.6741838}, - {-0.0007920, 0.3930051}, - {0.0001308, 0.0339939}, - {-0.0000396, 0.0001353}, - {0.0000103, 0.0001844}}, + std::vector{ + -0.0155173, 0.0204136, 0.9399270, -0.1302187, -0.0754311, + 0.2498953, 0.0106324, -0.0023242, 0.0013565, 0.0010172, + -0.0018215, 0.0004409, -0.0000053, 0.0000025, -0.0000006, + 0.0152038, 0.0176077, 0.0987903, -0.9311461, -0.2257140, + 0.0079736, -0.0120916, -0.0090579, 0.0139820, -0.0022583, + -0.0001386, 0.0001258, -0.0000501, 0.0000139, 0.0007950, + 0.0037971, -0.0329864, 0.1667721, 0.5247984, 0.2793710, + 0.1079769, 0.0029290, -0.0007920, 0.0001308, -0.0000396, + 0.0000103, -0.0137756, 0.0169859, 0.3257493, -0.2566192, + -0.5308314, 0.0284192, -0.3235624, 0.0330144, -0.0221871, + -0.0221393, 0.0387951, -0.0087909, 0.0000158, 0.0000052, + -0.0000043, 0.0240919, 0.0272491, 0.1287775, -0.5933682, + -0.1375959, 0.5140604, 0.4803682, -0.3568584, 0.6411659, + -0.1545951, 0.0057791, -0.0018849, 0.0004812, -0.0001093, + -0.0005190, -0.0025554, 0.0317327, -0.1009594, -0.1126362, + -0.4702185, 0.2106314, 0.6741838, 0.3930051, 0.0339939, + 0.0001353, 0.0001844, -0.0071152, 0.0090567, 0.1474089, + -0.0988619, -0.3127303, 0.0939526, -0.4704189, 1.0417484, + 0.0968833, -0.3641140, 0.6962698, -0.1795455, 0.0024659, + -0.0012446, 0.0003127, -0.0185268, -0.0207655, -0.0977567, + 0.3294933, 0.0204090, 0.3046644, -1.0946434, 0.9550797, + -0.2633789, 0.5543373, -0.0024413, 0.0036966, -0.0007063, + 0.0001654, 0.0036292, -0.0047029, -0.0674541, 0.0334948, + 0.1756113, -0.0209970, 0.1733543, -0.5273469, -0.3864838, + 1.3693752, -0.9461459, 0.8238781, -0.0050630, 0.0041826, + -0.0010541, 0.0059575, 0.0066626, 0.0313864, -0.0965045, + 0.0025838, -0.1395201, 0.4044950, -0.1209106, 0.2882797, + -0.8634674, 0.0656231, 0.7009569, 0.4626981, 0.0345341, + -0.0013745, 0.0018428, 0.0227067, -0.0068857, -0.0680776, + -0.0045298, -0.0220064, 0.1975418, 0.1998568, -0.2099566, + 0.8604314, -1.6350660, 0.9152105, 0.4586327, 0.0106418}, std::vector{5, 5}, std::vector{5, 5})})}}; diff --git a/include/integratorxx/atomic_densities/k99l_cation.cpp b/include/integratorxx/atomic_densities/k99l_cation.cpp index d22cef8..0857243 100644 --- a/include/integratorxx/atomic_densities/k99l_cation.cpp +++ b/include/integratorxx/atomic_densities/k99l_cation.cpp @@ -18,11 +18,8 @@ static const std::map k99l_cation{ std::vector{11.218455, 5.354960, 3.261521, 2.814254, 2.363203}, std::vector{1, 1, 1, 2, 1}, - std::vector>{{-0.0008729}, - {0.0587322}, - {0.2907982}, - {0.0619097}, - {0.6128385}}, + std::vector{-0.0008729, 0.0587322, 0.2907982, + 0.0619097, 0.6128385}, std::vector{1}, std::vector{1})})}, {4, SlaterTypeAtom( @@ -39,14 +36,11 @@ static const std::map k99l_cation{ std::vector{12.893979, 7.512987, 5.403531, 4.422860, 3.117200, 1.552788, 1.181205, 1.154250}, std::vector{1, 2, 1, 2, 1, 2, 2, 1}, - std::vector>{{-0.0022254, 0.0005419}, - {-0.0118931, 0.0019158}, - {0.3875011, -0.0349763}, - {0.1991663, 0.0066219}, - {0.4717797, -0.1099453}, - {0.0094101, 0.2390992}, - {0.0045259, 1.1745744}, - {-0.0194427, -0.4630159}}, + std::vector{-0.0022254, -0.0118931, 0.3875011, + 0.1991663, 0.4717797, 0.0094101, 0.0045259, + -0.0194427, 0.0005419, 0.0019158, + -0.0349763, 0.0066219, -0.1099453, + 0.2390992, 1.1745744, -0.4630159}, std::vector{1, 1}, std::vector{1, 0})})}, {5, SlaterTypeAtom( @@ -63,14 +57,11 @@ static const std::map k99l_cation{ std::vector{19.552542, 7.836769, 6.239598, 4.180846, 2.454754, 1.925902, 1.356578, 1.321986}, std::vector{1, 1, 2, 1, 1, 2, 1, 2}, - std::vector>{{-0.0005259, 0.0001235}, - {0.2163033, 0.0068743}, - {0.1451222, 0.0322259}, - {0.6724596, -0.1893342}, - {-0.0030166, -0.9720114}, - {0.0040794, -0.4406588}, - {-0.0061783, 1.8229831}, - {0.0009129, 0.3672927}}, + std::vector{ + -0.0005259, 0.2163033, 0.1451222, 0.6724596, -0.0030166, + 0.0040794, -0.0061783, 0.0009129, 0.0001235, 0.0068743, + 0.0322259, -0.1893342, -0.9720114, -0.4406588, 1.8229831, + 0.3672927}, std::vector{1, 1}, std::vector{1, 1})})}, {6, SlaterTypeAtom( @@ -87,27 +78,24 @@ static const std::map k99l_cation{ std::vector{22.454541, 9.614463, 7.721450, 5.166228, 3.178746, 2.397569, 1.425365, 1.345184}, std::vector{1, 1, 2, 1, 1, 2, 1, 2}, - std::vector>{{-0.0005984, 0.0001428}, - {0.1852569, 0.0086694}, - {0.1243627, 0.0286310}, - {0.7131840, -0.1798031}, - {0.0023454, -0.7995511}, - {0.0009096, -0.3147955}, - {-0.0001368, 1.8811429}, - {0.0000628, -0.0340893}}, + std::vector{ + -0.0005984, 0.1852569, 0.1243627, 0.7131840, 0.0023454, + 0.0009096, -0.0001368, 0.0000628, 0.0000857, 0.0092705, + -0.0120655, 0.0790120, 0.2559441, 0.6807658, 0.0323882, + 0.0001428, 0.0086694, 0.0286310, -0.1798031, -0.7995511, + -0.3147955, 1.8811429, -0.0340893}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, std::vector{14.444276, 6.956407, 4.615855, 3.483233, 2.220195, 1.498940, 1.345184}, std::vector{3, 2, 2, 2, 2, 2, 3}, - std::vector>{{0.0000857}, - {0.0092705}, - {-0.0120655}, - {0.0790120}, - {0.2559441}, - {0.6807658}, - {0.0323882}}, + std::vector{ + -0.0005984, 0.1852569, 0.1243627, 0.7131840, 0.0023454, + 0.0009096, -0.0001368, 0.0000628, 0.0000857, 0.0092705, + -0.0120655, 0.0790120, 0.2559441, 0.6807658, 0.0323882, + 0.0001428, 0.0086694, 0.0286310, -0.1798031, -0.7995511, + -0.3147955, 1.8811429, -0.0340893}, std::vector{1}, std::vector{0})})}, {7, SlaterTypeAtom( @@ -124,27 +112,24 @@ static const std::map k99l_cation{ std::vector{24.925633, 11.494691, 9.276068, 6.161493, 3.876285, 2.839197, 1.638966, 1.490012}, std::vector{1, 1, 2, 1, 1, 2, 1, 2}, - std::vector>{{0.0007202, 0.0001677}, - {-0.1576811, 0.0095678}, - {-0.1069596, 0.0254290}, - {-0.7483314, -0.1746595}, - {-0.0093307, -0.7005232}, - {-0.0006600, -0.2212778}, - {-0.0005458, 1.6794828}, - {0.0000317, -0.0122038}}, + std::vector{ + 0.0007202, -0.1576811, -0.1069596, -0.7483314, -0.0093307, + -0.0006600, -0.0005458, 0.0000317, 0.0000982, 0.0062827, + 0.0044830, 0.1217127, 0.3138426, 0.5833163, 0.0223526, + 0.0001677, 0.0095678, 0.0254290, -0.1746595, -0.7005232, + -0.2212778, 1.6794828, -0.0122038}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, std::vector{16.238644, 8.531627, 4.960330, 3.669059, 2.412855, 1.677083, 1.490012}, std::vector{3, 2, 2, 2, 2, 2, 3}, - std::vector>{{0.0000982}, - {0.0062827}, - {0.0044830}, - {0.1217127}, - {0.3138426}, - {0.5833163}, - {0.0223526}}, + std::vector{ + 0.0007202, -0.1576811, -0.1069596, -0.7483314, -0.0093307, + -0.0006600, -0.0005458, 0.0000317, 0.0000982, 0.0062827, + 0.0044830, 0.1217127, 0.3138426, 0.5833163, 0.0223526, + 0.0001677, 0.0095678, 0.0254290, -0.1746595, -0.7005232, + -0.2212778, 1.6794828, -0.0122038}, std::vector{2}, std::vector{0})})}, {8, SlaterTypeAtom( @@ -161,27 +146,24 @@ static const std::map k99l_cation{ std::vector{28.007046, 13.302796, 10.792436, 7.133949, 4.615700, 3.338585, 1.841282, 1.629055}, std::vector{1, 1, 2, 1, 1, 2, 1, 2}, - std::vector>{{0.0007370, 0.0001693}, - {-0.1450721, 0.0095572}, - {-0.0998973, 0.0226110}, - {-0.7613866, -0.1669339}, - {-0.0144516, -0.6315700}, - {-0.0009627, -0.1518039}, - {-0.0006986, 1.5407668}, - {0.0000368, -0.0064379}}, + std::vector{ + 0.0007370, -0.1450721, -0.0998973, -0.7613866, -0.0144516, + -0.0009627, -0.0006986, 0.0000368, 0.0001036, 0.0051311, + 0.0262024, 0.1472171, 0.3428229, 0.5188278, 0.0171613, + 0.0001693, 0.0095572, 0.0226110, -0.1669339, -0.6315700, + -0.1518039, 1.5407668, -0.0064379}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, std::vector{18.267737, 9.989752, 5.270533, 3.934220, 2.650524, 1.853557, 1.629055}, std::vector{3, 2, 2, 2, 2, 2, 3}, - std::vector>{{0.0001036}, - {0.0051311}, - {0.0262024}, - {0.1472171}, - {0.3428229}, - {0.5188278}, - {0.0171613}}, + std::vector{ + 0.0007370, -0.1450721, -0.0998973, -0.7613866, -0.0144516, + -0.0009627, -0.0006986, 0.0000368, 0.0001036, 0.0051311, + 0.0262024, 0.1472171, 0.3428229, 0.5188278, 0.0171613, + 0.0001693, 0.0095572, 0.0226110, -0.1669339, -0.6315700, + -0.1518039, 1.5407668, -0.0064379}, std::vector{3}, std::vector{0})})}, {9, SlaterTypeAtom( @@ -198,27 +180,24 @@ static const std::map k99l_cation{ std::vector{31.450094, 15.057760, 12.278272, 8.102550, 5.356575, 3.896304, 2.053128, 1.699484}, std::vector{1, 1, 2, 1, 1, 2, 1, 2}, - std::vector>{{0.0006932, 0.0001575}, - {-0.1374212, 0.0099251}, - {-0.0955170, 0.0209848}, - {-0.7683816, -0.1610834}, - {-0.0182997, -0.5929072}, - {-0.0011950, -0.0993401}, - {-0.0008885, 1.4467923}, - {0.0000325, -0.0009581}}, + std::vector{ + 0.0006932, -0.1374212, -0.0955170, -0.7683816, -0.0182997, + -0.0011950, -0.0008885, 0.0000325, 0.0001017, 0.0040208, + 0.0541934, 0.1861459, 0.3445465, 0.4634053, 0.0154226, + 0.0001575, 0.0099251, 0.0209848, -0.1610834, -0.5929072, + -0.0993401, 1.4467923, -0.0009581}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, std::vector{20.487784, 11.578430, 5.669336, 4.138776, 2.810319, 1.955380, 1.699484}, std::vector{3, 2, 2, 2, 2, 2, 3}, - std::vector>{{0.0001017}, - {0.0040208}, - {0.0541934}, - {0.1861459}, - {0.3445465}, - {0.4634053}, - {0.0154226}}, + std::vector{ + 0.0006932, -0.1374212, -0.0955170, -0.7683816, -0.0182997, + -0.0011950, -0.0008885, 0.0000325, 0.0001017, 0.0040208, + 0.0541934, 0.1861459, 0.3445465, 0.4634053, 0.0154226, + 0.0001575, 0.0099251, 0.0209848, -0.1610834, -0.5929072, + -0.0993401, 1.4467923, -0.0009581}, std::vector{3}, std::vector{1})})}, {10, SlaterTypeAtom( @@ -237,27 +216,26 @@ static const std::map k99l_cation{ 2.266111, 1.792539}, std::vector{1, 1, 2, 1, 1, 2, 1, 2}, - std::vector>{{0.0006517, 0.0001338}, - {-0.1300724, 0.0145852}, - {-0.0911229, 0.0240362}, - {-0.7765145, -0.1814771}, - {-0.0210099, -0.5609139}, - {-0.0012269, -0.0606112}, - {-0.0010239, 1.3920991}, - {0.0000318, 0.0016472}}, + std::vector{ + 0.0006517, -0.1300724, -0.0911229, -0.7765145, -0.0210099, + -0.0012269, -0.0010239, 0.0000318, 0.0000994, 0.0033089, + 0.0737967, 0.2239485, 0.3524439, 0.4087274, 0.0118909, + 0.0001338, 0.0145852, 0.0240362, -0.1814771, -0.5609139, + -0.0606112, 1.3920991, 0.0016472}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, std::vector{22.917554, 13.143059, 6.237158, 4.379686, - 2.949963, 2.064486, 1.792539}, + 2.949963, + 2.064486, + 1.792539}, std::vector{3, 2, 2, 2, 2, 2, 3}, - std::vector>{{0.0000994}, - {0.0033089}, - {0.0737967}, - {0.2239485}, - {0.3524439}, - {0.4087274}, - {0.0118909}}, + std::vector{ + 0.0006517, -0.1300724, -0.0911229, -0.7765145, -0.0210099, + -0.0012269, -0.0010239, 0.0000318, 0.0000994, 0.0033089, + 0.0737967, 0.2239485, 0.3524439, 0.4087274, 0.0118909, + 0.0001338, 0.0145852, 0.0240362, -0.1814771, -0.5609139, + -0.0606112, 1.3920991, 0.0016472}, std::vector{3}, std::vector{2})})}, {11, SlaterTypeAtom( @@ -275,30 +253,24 @@ static const std::map k99l_cation{ 10.016950, 6.613006, 4.947267, 2.474614, 1.895886}, std::vector{1, 1, 2, 1, 1, 2, 1, 2}, - std::vector>{ - {-0.0006231, 0.0001173}, - {0.1289430, 0.0176200}, - {0.0914534, 0.0257231}, - {0.7763334, -0.1956336}, - {0.0215878, -0.5325836}, - {0.0015130, -0.0307722}, - {0.0011207, 1.3468561}, - {-0.0000302, 0.0026824}}, + std::vector{ + -0.0006231, 0.1289430, 0.0914534, 0.7763334, 0.0215878, + 0.0015130, 0.0011207, -0.0000302, 0.0000918, 0.0029693, + 0.0948327, 0.2647974, 0.3614230, 0.3465004, 0.0078852, + 0.0001173, 0.0176200, 0.0257231, -0.1956336, -0.5325836, + -0.0307722, 1.3468561, 0.0026824}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, std::vector{25.035874, 14.553626, 6.758888, 4.571932, - 3.037726, - 2.162522, - 1.895886}, + 3.037726, 2.162522, 1.895886}, std::vector{3, 2, 2, 2, 2, 2, 3}, - std::vector>{{0.0000918}, - {0.0029693}, - {0.0948327}, - {0.2647974}, - {0.3614230}, - {0.3465004}, - {0.0078852}}, + std::vector{ + -0.0006231, 0.1289430, 0.0914534, 0.7763334, 0.0215878, + 0.0015130, 0.0011207, -0.0000302, 0.0000918, 0.0029693, + 0.0948327, 0.2647974, 0.3614230, 0.3465004, 0.0078852, + 0.0001173, 0.0176200, 0.0257231, -0.1956336, -0.5325836, + -0.0307722, 1.3468561, 0.0026824}, std::vector{3}, std::vector{3})})}, {12, SlaterTypeAtom( @@ -318,32 +290,30 @@ static const std::map k99l_cation{ 1.120710, 1.040615}, std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, - std::vector>{ - {0.0006381, 0.0002759, -0.0000503}, - {-0.3590905, 0.0587311, -0.0150626}, - {-0.1990386, 0.0551448, -0.0140141}, - {-0.4741561, -0.4445466, 0.1003790}, - {-0.0023402, 0.3903349, -0.1201024}, - {0.0004358, -0.5219190, 0.0686226}, - {-0.0006306, 1.2277256, -0.3378383}, - {0.0001132, 0.0138485, 0.4161351}, - {0.0000004, 0.0023073, 0.5688742}, - {-0.0002397, -0.0420458, 0.1486247}}, + std::vector{ + 0.0006381, -0.3590905, -0.1990386, -0.4741561, -0.0023402, + 0.0004358, -0.0006306, 0.0001132, 0.0000004, -0.0002397, + 0.0000884, 0.0028602, 0.1231105, 0.3114869, 0.5050633, + 0.1240642, 0.0002805, 0.0002759, 0.0587311, 0.0551448, + -0.4445466, 0.3903349, -0.5219190, 1.2277256, 0.0138485, + 0.0023073, -0.0420458, -0.0000503, -0.0150626, -0.0140141, + 0.1003790, -0.1201024, 0.0686226, -0.3378383, 0.4161351, + 0.5688742, 0.1486247}, std::vector{1, 1, 1}, std::vector{1, 1, 0}), SlaterTypeAtomicShell( 1, std::vector{27.569118, 15.967731, 7.248739, 4.754054, - 3.082852, - 2.257316, - 1.040615}, + 3.082852, 2.257316, 1.040615}, std::vector{3, 2, 2, 2, 2, 2, 3}, - std::vector>{{0.0000884}, - {0.0028602}, - {0.1231105}, - {0.3114869}, - {0.5050633}, - {0.1240642}, - {0.0002805}}, + std::vector{ + 0.0006381, -0.3590905, -0.1990386, -0.4741561, -0.0023402, + 0.0004358, -0.0006306, 0.0001132, 0.0000004, -0.0002397, + 0.0000884, 0.0028602, 0.1231105, 0.3114869, 0.5050633, + 0.1240642, 0.0002805, 0.0002759, 0.0587311, 0.0551448, + -0.4445466, 0.3903349, -0.5219190, 1.2277256, 0.0138485, + 0.0023073, -0.0420458, -0.0000503, -0.0150626, -0.0140141, + 0.1003790, -0.1201024, 0.0686226, -0.3378383, 0.4161351, + 0.5688742, 0.1486247}, std::vector{3}, std::vector{3})})}, {13, SlaterTypeAtom( @@ -363,32 +333,30 @@ static const std::map k99l_cation{ 1.258305, 1.142189}, std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, - std::vector>{ - {0.0006361, 0.0002728, -0.0000820}, - {-0.3440437, 0.0623928, -0.0144223}, - {-0.1939113, 0.0565499, -0.0131978}, - {-0.4935399, -0.4610859, 0.1017995}, - {-0.0014659, 0.3297871, -0.1589242}, - {0.0011555, -0.2665428, -0.0810561}, - {-0.0016352, 1.0191844, -0.2726152}, - {0.0002794, -0.0014236, 0.4002417}, - {0.0000213, -0.0001947, 0.4901999}, - {-0.0006048, 0.0034832, 0.3115090}}, + std::vector{ + 0.0006361, -0.3440437, -0.1939113, -0.4935399, -0.0014659, + 0.0011555, -0.0016352, 0.0002794, 0.0000213, -0.0006048, + 0.0000824, 0.0026588, 0.1407670, 0.3392928, 0.5259332, + 0.0502777, 0.0002970, 0.0002728, 0.0623928, 0.0565499, + -0.4610859, 0.3297871, -0.2665428, 1.0191844, -0.0014236, + -0.0001947, 0.0034832, -0.0000820, -0.0144223, -0.0131978, + 0.1017995, -0.1589242, -0.0810561, -0.2726152, 0.4002417, + 0.4901999, 0.3115090}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{30.684557, 17.454878, 7.832108, 5.026460, - 3.397058, - 2.323988, - 1.142189}, + 3.397058, 2.323988, 1.142189}, std::vector{3, 2, 2, 2, 2, 2, 3}, - std::vector>{{0.0000824}, - {0.0026588}, - {0.1407670}, - {0.3392928}, - {0.5259332}, - {0.0502777}, - {0.0002970}}, + std::vector{ + 0.0006361, -0.3440437, -0.1939113, -0.4935399, -0.0014659, + 0.0011555, -0.0016352, 0.0002794, 0.0000213, -0.0006048, + 0.0000824, 0.0026588, 0.1407670, 0.3392928, 0.5259332, + 0.0502777, 0.0002970, 0.0002728, 0.0623928, 0.0565499, + -0.4610859, 0.3297871, -0.2665428, 1.0191844, -0.0014236, + -0.0001947, 0.0034832, -0.0000820, -0.0144223, -0.0131978, + 0.1017995, -0.1589242, -0.0810561, -0.2726152, 0.4002417, + 0.4901999, 0.3115090}, std::vector{3}, std::vector{3})})}, {14, SlaterTypeAtom( @@ -408,37 +376,35 @@ static const std::map k99l_cation{ 1.491987, 1.082471}, std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, - std::vector>{ - {0.0005962, 0.0002624, -0.0000838}, - {-0.3353354, 0.0664880, -0.0181474}, - {-0.1880051, 0.0578910, -0.0158254}, - {-0.5071434, -0.4740273, 0.1180100}, - {-0.0013365, 0.2908872, -0.1834909}, - {0.0010953, -0.2408478, -0.1359697}, - {-0.0017617, 1.0346409, -0.2417828}, - {0.0001144, 0.0002153, 0.3547082}, - {0.0001330, -0.0006158, 0.4507824}, - {-0.0003908, 0.0018110, 0.3954924}}, + std::vector{ + 0.0005962, -0.3353354, -0.1880051, -0.5071434, -0.0013365, + 0.0010953, -0.0017617, 0.0001144, 0.0001330, -0.0003908, + -0.0001124, 0.0032217, -0.0078257, 0.4324713, 0.3549870, + 0.0874609, 0.2180429, 0.0069988, 0.0009503, -0.0000526, + 0.0002624, 0.0664880, 0.0578910, -0.4740273, 0.2908872, + -0.2408478, 1.0346409, 0.0002153, -0.0006158, 0.0018110, + 0.0000270, -0.0007130, 0.0008398, -0.0841347, -0.0194416, + 0.0102279, -0.2820027, -0.0634605, 1.0631962, 0.0867202, + -0.0000838, -0.0181474, -0.0158254, 0.1180100, -0.1834909, + -0.1359697, -0.2417828, 0.3547082, 0.4507824, 0.3954924}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, - std::vector{ - 33.691090, 19.882253, - 11.295611, 7.396430, 5.827720, 4.889860, 3.362886, - 2.617048, 1.153748, - 1.082471}, + std::vector{33.691090, 19.882253, 11.295611, 7.396430, + 5.827720, 4.889860, 3.362886, 2.617048, + 1.153748, 1.082471}, std::vector{2, 2, 4, 2, 3, 4, 2, 3, 2, 3}, - std::vector>{ - {-0.0001124, 0.0000270}, - {0.0032217, -0.0007130}, - {-0.0078257, 0.0008398}, - {0.4324713, -0.0841347}, - {0.3549870, -0.0194416}, - {0.0874609, 0.0102279}, - {0.2180429, -0.2820027}, - {0.0069988, -0.0634605}, - {0.0009503, 1.0631962}, - {-0.0000526, 0.0867202}}, + std::vector{ + 0.0005962, -0.3353354, -0.1880051, -0.5071434, -0.0013365, + 0.0010953, -0.0017617, 0.0001144, 0.0001330, -0.0003908, + -0.0001124, 0.0032217, -0.0078257, 0.4324713, 0.3549870, + 0.0874609, 0.2180429, 0.0069988, 0.0009503, -0.0000526, + 0.0002624, 0.0664880, 0.0578910, -0.4740273, 0.2908872, + -0.2408478, 1.0346409, 0.0002153, -0.0006158, 0.0018110, + 0.0000270, -0.0007130, 0.0008398, -0.0841347, -0.0194416, + 0.0102279, -0.2820027, -0.0634605, 1.0631962, 0.0867202, + -0.0000838, -0.0181474, -0.0158254, 0.1180100, -0.1834909, + -0.1359697, -0.2417828, 0.3547082, 0.4507824, 0.3954924}, std::vector{3, 1}, std::vector{3, 0})})}, {15, SlaterTypeAtom( @@ -458,37 +424,35 @@ static const std::map k99l_cation{ 1.695251, 1.199982}, std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, - std::vector>{ - {0.0005190, 0.0002508, -0.0000802}, - {-0.3479806, 0.0683033, -0.0208860}, - {-0.1896623, 0.0571658, -0.0174677}, - {-0.4929711, -0.4834348, 0.1297079}, - {-0.0003575, 0.1955318, -0.1758223}, - {0.0018506, -0.3117828, -0.1453819}, - {-0.0031639, 1.1968955, -0.2789016}, - {0.0000879, 0.0009384, 0.3554042}, - {0.0001357, 0.0001069, 0.4396081}, - {-0.0003388, 0.0001748, 0.4217097}}, + std::vector{ + 0.0005190, -0.3479806, -0.1896623, -0.4929711, -0.0003575, + 0.0018506, -0.0031639, 0.0000879, 0.0001357, -0.0003388, + -0.0001255, 0.0023625, -0.0035419, 0.4401183, 0.4444320, + 0.1254342, 0.0937758, 0.0010757, 0.0012343, -0.0000704, + 0.0002508, 0.0683033, 0.0571658, -0.4834348, 0.1955318, + -0.3117828, 1.1968955, 0.0009384, 0.0001069, 0.0001748, + 0.0000334, -0.0005530, -0.0002165, -0.1031732, -0.0742596, + -0.0141574, -0.2588732, 0.0144892, 1.0531228, 0.0780512, + -0.0000802, -0.0208860, -0.0174677, 0.1297079, -0.1758223, + -0.1453819, -0.2789016, 0.3554042, 0.4396081, 0.4217097}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, - std::vector{ - 36.179826, 22.490304, - 12.983974, 8.202715, 6.407117, 5.290358, 3.328350, - 2.631487, 1.329479, - 1.199982}, + std::vector{36.179826, 22.490304, 12.983974, 8.202715, + 6.407117, 5.290358, 3.328350, 2.631487, + 1.329479, 1.199982}, std::vector{2, 2, 4, 2, 3, 4, 2, 3, 2, 3}, - std::vector>{ - {-0.0001255, 0.0000334}, - {0.0023625, -0.0005530}, - {-0.0035419, -0.0002165}, - {0.4401183, -0.1031732}, - {0.4444320, -0.0742596}, - {0.1254342, -0.0141574}, - {0.0937758, -0.2588732}, - {0.0010757, 0.0144892}, - {0.0012343, 1.0531228}, - {-0.0000704, 0.0780512}}, + std::vector{ + 0.0005190, -0.3479806, -0.1896623, -0.4929711, -0.0003575, + 0.0018506, -0.0031639, 0.0000879, 0.0001357, -0.0003388, + -0.0001255, 0.0023625, -0.0035419, 0.4401183, 0.4444320, + 0.1254342, 0.0937758, 0.0010757, 0.0012343, -0.0000704, + 0.0002508, 0.0683033, 0.0571658, -0.4834348, 0.1955318, + -0.3117828, 1.1968955, 0.0009384, 0.0001069, 0.0001748, + 0.0000334, -0.0005530, -0.0002165, -0.1031732, -0.0742596, + -0.0141574, -0.2588732, 0.0144892, 1.0531228, 0.0780512, + -0.0000802, -0.0208860, -0.0174677, 0.1297079, -0.1758223, + -0.1453819, -0.2789016, 0.3554042, 0.4396081, 0.4217097}, std::vector{3, 2}, std::vector{3, 0})})}, {16, SlaterTypeAtom( @@ -508,37 +472,35 @@ static const std::map k99l_cation{ 1.888789, 1.312850}, std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, - std::vector>{ - {0.0004707, 0.0002372, -0.0000763}, - {-0.3419043, 0.0734009, -0.0244890}, - {-0.1831483, 0.0589310, -0.0196349}, - {-0.5044034, -0.4954328, 0.1418930}, - {-0.0004144, 0.1178072, -0.2216397}, - {0.0017211, -0.3302621, -0.2198062}, - {-0.0030945, 1.2894052, -0.1805025}, - {0.0000437, 0.0015659, 0.3695179}, - {0.0000568, -0.0005140, 0.4332872}, - {-0.0001231, 0.0016437, 0.4167349}}, + std::vector{ + 0.0004707, -0.3419043, -0.1831483, -0.5044034, -0.0004144, + 0.0017211, -0.0030945, 0.0000437, 0.0000568, -0.0001231, + 0.0001197, -0.0022504, 0.0036841, -0.4329361, -0.4385415, + -0.1217259, -0.1066655, -0.0002544, -0.0009481, 0.0001319, + 0.0002372, 0.0734009, 0.0589310, -0.4954328, 0.1178072, + -0.3302621, 1.2894052, 0.0015659, -0.0005140, 0.0016437, + 0.0000274, -0.0004842, -0.0010597, -0.1158339, -0.1060264, + -0.0459839, -0.1760189, 0.1048132, 0.9709810, 0.0517472, + -0.0000763, -0.0244890, -0.0196349, 0.1418930, -0.2216397, + -0.2198062, -0.1805025, 0.3695179, 0.4332872, 0.4167349}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, - std::vector{ - 38.722620, 23.967182, - 13.185059, 8.930078, 7.068496, 5.911151, 3.720582, - 2.375635, 1.457182, - 1.312850}, + std::vector{38.722620, 23.967182, 13.185059, 8.930078, + 7.068496, 5.911151, 3.720582, 2.375635, + 1.457182, 1.312850}, std::vector{2, 2, 4, 2, 3, 4, 2, 3, 2, 3}, - std::vector>{ - {0.0001197, 0.0000274}, - {-0.0022504, -0.0004842}, - {0.0036841, -0.0010597}, - {-0.4329361, -0.1158339}, - {-0.4385415, -0.1060264}, - {-0.1217259, -0.0459839}, - {-0.1066655, -0.1760189}, - {-0.0002544, 0.1048132}, - {-0.0009481, 0.9709810}, - {0.0001319, 0.0517472}}, + std::vector{ + 0.0004707, -0.3419043, -0.1831483, -0.5044034, -0.0004144, + 0.0017211, -0.0030945, 0.0000437, 0.0000568, -0.0001231, + 0.0001197, -0.0022504, 0.0036841, -0.4329361, -0.4385415, + -0.1217259, -0.1066655, -0.0002544, -0.0009481, 0.0001319, + 0.0002372, 0.0734009, 0.0589310, -0.4954328, 0.1178072, + -0.3302621, 1.2894052, 0.0015659, -0.0005140, 0.0016437, + 0.0000274, -0.0004842, -0.0010597, -0.1158339, -0.1060264, + -0.0459839, -0.1760189, 0.1048132, 0.9709810, 0.0517472, + -0.0000763, -0.0244890, -0.0196349, 0.1418930, -0.2216397, + -0.2198062, -0.1805025, 0.3695179, 0.4332872, 0.4167349}, std::vector{3, 3}, std::vector{3, 0})})}, {17, SlaterTypeAtom( @@ -558,37 +520,35 @@ static const std::map k99l_cation{ 2.105889, 1.370245}, std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, - std::vector>{ - {-0.0004405, 0.0002289, -0.0000737}, - {0.3379044, 0.0754831, -0.0286536}, - {0.1795108, 0.0588621, -0.0222061}, - {0.5115036, -0.5022667, 0.1580000}, - {-0.0010683, -0.0012269, -0.2024156}, - {-0.0030354, -0.4153756, -0.2135670}, - {0.0055606, 1.4861077, -0.1863398}, - {-0.0000324, 0.0023314, 0.3954535}, - {-0.0000404, 0.0001914, 0.4715283}, - {0.0000592, 0.0004336, 0.3353559}}, + std::vector{ + -0.0004405, 0.3379044, 0.1795108, 0.5115036, -0.0010683, + -0.0030354, 0.0055606, -0.0000324, -0.0000404, 0.0000592, + -0.0001465, 0.0016952, -0.0014493, 0.4251351, 0.4582471, + 0.1222902, 0.0910895, 0.0004342, 0.0016382, -0.0000453, + 0.0002289, 0.0754831, 0.0588621, -0.5022667, -0.0012269, + -0.4153756, 1.4861077, 0.0023314, 0.0001914, 0.0004336, + 0.0000382, -0.0003804, -0.0013191, -0.1241108, -0.1394890, + -0.0678899, -0.1175171, 0.1327532, 0.9389690, 0.0567225, + -0.0000737, -0.0286536, -0.0222061, 0.1580000, -0.2024156, + -0.2135670, -0.1863398, 0.3954535, 0.4715283, 0.3353559}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, - std::vector{ - 40.716974, 27.023335, - 15.098366, 9.729816, 7.683095, 6.407885, 4.024439, - 2.879577, 1.576178, - 1.370245}, + std::vector{40.716974, 27.023335, 15.098366, 9.729816, + 7.683095, 6.407885, 4.024439, 2.879577, + 1.576178, 1.370245}, std::vector{2, 2, 4, 2, 3, 4, 2, 3, 2, 3}, - std::vector>{ - {-0.0001465, 0.0000382}, - {0.0016952, -0.0003804}, - {-0.0014493, -0.0013191}, - {0.4251351, -0.1241108}, - {0.4582471, -0.1394890}, - {0.1222902, -0.0678899}, - {0.0910895, -0.1175171}, - {0.0004342, 0.1327532}, - {0.0016382, 0.9389690}, - {-0.0000453, 0.0567225}}, + std::vector{ + -0.0004405, 0.3379044, 0.1795108, 0.5115036, -0.0010683, + -0.0030354, 0.0055606, -0.0000324, -0.0000404, 0.0000592, + -0.0001465, 0.0016952, -0.0014493, 0.4251351, 0.4582471, + 0.1222902, 0.0910895, 0.0004342, 0.0016382, -0.0000453, + 0.0002289, 0.0754831, 0.0588621, -0.5022667, -0.0012269, + -0.4153756, 1.4861077, 0.0023314, 0.0001914, 0.0004336, + 0.0000382, -0.0003804, -0.0013191, -0.1241108, -0.1394890, + -0.0678899, -0.1175171, 0.1327532, 0.9389690, 0.0567225, + -0.0000737, -0.0286536, -0.0222061, 0.1580000, -0.2024156, + -0.2135670, -0.1863398, 0.3954535, 0.4715283, 0.3353559}, std::vector{3, 3}, std::vector{3, 1})})}, {18, SlaterTypeAtom( @@ -608,37 +568,35 @@ static const std::map k99l_cation{ 2.287129, 1.445917}, std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, - std::vector>{ - {-0.0004309, 0.0002188, -0.0000809}, - {0.3263347, 0.0763964, -0.0310652}, - {0.1744946, 0.0585132, -0.0235645}, - {0.5275146, -0.5064536, 0.1691384}, - {-0.0052807, -0.1675905, -0.2090023}, - {-0.0069316, -0.5349609, -0.2310399}, - {0.0129751, 1.7604617, -0.1489902}, - {-0.0000541, 0.0029013, 0.4387668}, - {-0.0000237, 0.0004803, 0.4888735}, - {0.0000293, 0.0001777, 0.2636181}}, + std::vector{ + -0.0004309, 0.3263347, 0.1744946, 0.5275146, -0.0052807, + -0.0069316, 0.0129751, -0.0000541, -0.0000237, 0.0000293, + -0.0001504, 0.0014071, -0.0001129, 0.4226293, 0.4876776, + 0.1304970, 0.0563709, 0.0002690, 0.0021016, -0.0000024, + 0.0002188, 0.0763964, 0.0585132, -0.5064536, -0.1675905, + -0.5349609, 1.7604617, 0.0029013, 0.0004803, 0.0001777, + 0.0000384, -0.0002968, -0.0018472, -0.1404732, -0.1982277, + -0.1157987, 0.0246171, 0.1924433, 0.8625749, 0.0427211, + -0.0000809, -0.0310652, -0.0235645, 0.1691384, -0.2090023, + -0.2310399, -0.1489902, 0.4387668, 0.4888735, 0.2636181}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, - std::vector{43.087509, 29.402017, 16.361110, - 10.508043, 8.278760, 6.839373, 4.097471, - 2.976452, - 1.665758, - 1.445917}, + std::vector{43.087509, 29.402017, 16.361110, 10.508043, + 8.278760, 6.839373, 4.097471, 2.976452, + 1.665758, 1.445917}, std::vector{2, 2, 4, 2, 3, 4, 2, 3, 2, 3}, - std::vector>{ - {-0.0001504, 0.0000384}, - {0.0014071, -0.0002968}, - {-0.0001129, -0.0018472}, - {0.4226293, -0.1404732}, - {0.4876776, -0.1982277}, - {0.1304970, -0.1157987}, - {0.0563709, 0.0246171}, - {0.0002690, 0.1924433}, - {0.0021016, 0.8625749}, - {-0.0000024, 0.0427211}}, + std::vector{ + -0.0004309, 0.3263347, 0.1744946, 0.5275146, -0.0052807, + -0.0069316, 0.0129751, -0.0000541, -0.0000237, 0.0000293, + -0.0001504, 0.0014071, -0.0001129, 0.4226293, 0.4876776, + 0.1304970, 0.0563709, 0.0002690, 0.0021016, -0.0000024, + 0.0002188, 0.0763964, 0.0585132, -0.5064536, -0.1675905, + -0.5349609, 1.7604617, 0.0029013, 0.0004803, 0.0001777, + 0.0000384, -0.0002968, -0.0018472, -0.1404732, -0.1982277, + -0.1157987, 0.0246171, 0.1924433, 0.8625749, 0.0427211, + -0.0000809, -0.0310652, -0.0235645, 0.1691384, -0.2090023, + -0.2310399, -0.1489902, 0.4387668, 0.4888735, 0.2636181}, std::vector{3, 3}, std::vector{3, 2})})}, {19, SlaterTypeAtom( @@ -658,37 +616,35 @@ static const std::map k99l_cation{ 2.457086, 1.530063}, std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, - std::vector>{ - {0.0004340, 0.0002126, -0.0000714}, - {-0.3115065, 0.0734156, -0.0325158}, - {-0.1697595, 0.0558916, -0.0246131}, - {-0.5470770, -0.5038839, 0.1771697}, - {0.0313619, -0.5408956, -0.3627896}, - {0.0298369, -0.7710328, -0.3912260}, - {-0.0592319, 2.3470171, 0.1571758}, - {0.0001862, 0.0038665, 0.4708517}, - {-0.0001790, 0.0000851, 0.4800659}, - {0.0002412, 0.0007546, 0.2315453}}, + std::vector{ + 0.0004340, -0.3115065, -0.1697595, -0.5470770, 0.0313619, + 0.0298369, -0.0592319, 0.0001862, -0.0001790, 0.0002412, + -0.0001615, 0.0011888, 0.0005381, 0.4155590, 0.4909839, + 0.1268360, 0.0614818, 0.0002853, 0.0003745, -0.0000547, + 0.0002126, 0.0734156, 0.0558916, -0.5038839, -0.5408956, + -0.7710328, 2.3470171, 0.0038665, 0.0000851, 0.0007546, + 0.0000385, -0.0002331, -0.0020344, -0.1455431, -0.2190036, + -0.1304272, 0.0688736, 0.2169543, 0.8336104, 0.0395011, + -0.0000714, -0.0325158, -0.0246131, 0.1771697, -0.3627896, + -0.3912260, 0.1571758, 0.4708517, 0.4800659, 0.2315453}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, - std::vector{45.464745, 32.055879, 17.643385, - 11.285946, 8.917247, 7.386591, 4.520369, - 3.218533, - 1.789225, - 1.530063}, + std::vector{45.464745, 32.055879, 17.643385, 11.285946, + 8.917247, 7.386591, 4.520369, 3.218533, + 1.789225, 1.530063}, std::vector{2, 2, 4, 2, 3, 4, 2, 3, 2, 3}, - std::vector>{ - {-0.0001615, 0.0000385}, - {0.0011888, -0.0002331}, - {0.0005381, -0.0020344}, - {0.4155590, -0.1455431}, - {0.4909839, -0.2190036}, - {0.1268360, -0.1304272}, - {0.0614818, 0.0688736}, - {0.0002853, 0.2169543}, - {0.0003745, 0.8336104}, - {-0.0000547, 0.0395011}}, + std::vector{ + 0.0004340, -0.3115065, -0.1697595, -0.5470770, 0.0313619, + 0.0298369, -0.0592319, 0.0001862, -0.0001790, 0.0002412, + -0.0001615, 0.0011888, 0.0005381, 0.4155590, 0.4909839, + 0.1268360, 0.0614818, 0.0002853, 0.0003745, -0.0000547, + 0.0002126, 0.0734156, 0.0558916, -0.5038839, -0.5408956, + -0.7710328, 2.3470171, 0.0038665, 0.0000851, 0.0007546, + 0.0000385, -0.0002331, -0.0020344, -0.1455431, -0.2190036, + -0.1304272, 0.0688736, 0.2169543, 0.8336104, 0.0395011, + -0.0000714, -0.0325158, -0.0246131, 0.1771697, -0.3627896, + -0.3912260, 0.1571758, 0.4708517, 0.4800659, 0.2315453}, std::vector{3, 3}, std::vector{3, 3})})}, {20, SlaterTypeAtom( @@ -709,39 +665,43 @@ static const std::map k99l_cation{ 1.063151, 0.912488}, std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0013507, -0.0001507, -0.0000629, 0.0000289}, - {-0.0146473, -0.0024068, 0.0025099, -0.0009068}, - {0.7237433, -0.4466923, 0.1515407, -0.0415726}, - {0.3277337, -0.3582898, 0.1278590, -0.0357141}, - {0.0053740, -0.5918091, 0.1789414, -0.0450552}, - {-0.0007797, 0.1025515, -0.1922459, 0.0669014}, - {0.0034271, 1.7559194, -0.5872343, 0.1571400}, - {0.0000430, 0.0104057, 0.4276799, -0.1569863}, - {-0.0001103, -0.0021200, 0.6756945, -0.1788498}, - {0.0000488, 0.0011472, 0.0693289, -0.1578010}, - {-0.0000239, -0.0003739, -0.0012364, 0.7445941}, - {0.0000161, 0.0002265, 0.0015668, 0.3800610}}, + std::vector{ + 0.0013507, -0.0146473, 0.7237433, 0.3277337, 0.0053740, + -0.0007797, 0.0034271, 0.0000430, -0.0001103, 0.0000488, + -0.0000239, 0.0000161, 0.0005156, -0.0031550, -0.0039888, + 0.4447597, 0.5172994, 0.1166037, 0.0227334, -0.0000313, + 0.0000942, -0.0000143, -0.0001507, -0.0024068, -0.4466923, + -0.3582898, -0.5918091, 0.1025515, 1.7559194, 0.0104057, + -0.0021200, 0.0011472, -0.0003739, 0.0002265, -0.0001618, + 0.0007140, -0.0005556, -0.1741201, -0.2906277, -0.1787580, + 0.2856854, 0.3851140, 0.6061761, 0.0013617, -0.0000629, + 0.0025099, 0.1515407, 0.1278590, 0.1789414, -0.1922459, + -0.5872343, 0.4276799, 0.6756945, 0.0693289, -0.0012364, + 0.0015668, 0.0000289, -0.0009068, -0.0415726, -0.0357141, + -0.0450552, 0.0669014, 0.1571400, -0.1569863, -0.1788498, + -0.1578010, 0.7445941, 0.3800610}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), SlaterTypeAtomicShell( 1, - std::vector{36.709506, 27.615969, 20.512304, - 11.829735, 9.266923, 7.563502, 4.264903, - 3.023909, - 1.893422, - 0.912488}, + std::vector{36.709506, 27.615969, 20.512304, 11.829735, + 9.266923, 7.563502, 4.264903, 3.023909, + 1.893422, 0.912488}, std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, - std::vector>{ - {0.0005156, -0.0001618}, - {-0.0031550, 0.0007140}, - {-0.0039888, -0.0005556}, - {0.4447597, -0.1741201}, - {0.5172994, -0.2906277}, - {0.1166037, -0.1787580}, - {0.0227334, 0.2856854}, - {-0.0000313, 0.3851140}, - {0.0000942, 0.6061761}, - {-0.0000143, 0.0013617}}, + std::vector{ + 0.0013507, -0.0146473, 0.7237433, 0.3277337, 0.0053740, + -0.0007797, 0.0034271, 0.0000430, -0.0001103, 0.0000488, + -0.0000239, 0.0000161, 0.0005156, -0.0031550, -0.0039888, + 0.4447597, 0.5172994, 0.1166037, 0.0227334, -0.0000313, + 0.0000942, -0.0000143, -0.0001507, -0.0024068, -0.4466923, + -0.3582898, -0.5918091, 0.1025515, 1.7559194, 0.0104057, + -0.0021200, 0.0011472, -0.0003739, 0.0002265, -0.0001618, + 0.0007140, -0.0005556, -0.1741201, -0.2906277, -0.1787580, + 0.2856854, 0.3851140, 0.6061761, 0.0013617, -0.0000629, + 0.0025099, 0.1515407, 0.1278590, 0.1789414, -0.1922459, + -0.5872343, 0.4276799, 0.6756945, 0.0693289, -0.0012364, + 0.0015668, 0.0000289, -0.0009068, -0.0415726, -0.0357141, + -0.0450552, 0.0669014, 0.1571400, -0.1569863, -0.1788498, + -0.1578010, 0.7445941, 0.3800610}, std::vector{3, 3}, std::vector{3, 3})})}, {21, SlaterTypeAtom( @@ -762,56 +722,70 @@ static const std::map k99l_cation{ 1.144467, 0.947921}, std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0013744, -0.0001741, -0.0000600, 0.0000311}, - {-0.0141542, -0.0020292, 0.0024021, -0.0009679}, - {0.7213858, -0.4525443, 0.1558072, -0.0423202}, - {0.3295350, -0.3593745, 0.1302830, -0.0362668}, - {0.0057999, -0.6049503, 0.1839606, -0.0444049}, - {-0.0007828, 0.0963132, -0.2004106, 0.0714847}, - {0.0032755, 1.7752813, -0.5992239, 0.1571996}, - {0.0000419, 0.0109895, 0.4130271, -0.1547434}, - {-0.0001187, -0.0025258, 0.6397958, -0.1612000}, - {0.0000513, 0.0013380, 0.1253641, -0.1637958}, - {-0.0000155, -0.0001981, 0.0001155, 0.7368654}, - {0.0000100, 0.0001471, 0.0004046, 0.3750104}}, + std::vector{ + 0.0013744, -0.0141542, 0.7213858, 0.3295350, 0.0057999, + -0.0007828, 0.0032755, 0.0000419, -0.0001187, 0.0000513, + -0.0000155, 0.0000100, 0.0004909, -0.0027070, -0.0026896, + 0.4335757, 0.5194725, 0.1222477, 0.0240491, -0.0001993, + 0.0002814, -0.0000107, 0.0012672, 0.0058217, 0.0797977, + 0.0891597, 0.4127642, 0.2378400, 0.3368157, 0.0131812, + -0.0001741, -0.0020292, -0.4525443, -0.3593745, -0.6049503, + 0.0963132, 1.7752813, 0.0109895, -0.0025258, 0.0013380, + -0.0001981, 0.0001471, -0.0001680, 0.0006194, -0.0008905, + -0.1752494, -0.2972561, -0.1824344, 0.3005787, 0.4172178, + 0.5652231, 0.0011792, -0.0000600, 0.0024021, 0.1558072, + 0.1302830, 0.1839606, -0.2004106, -0.5992239, 0.4130271, + 0.6397958, 0.1253641, 0.0001155, 0.0004046, 0.0000311, + -0.0009679, -0.0423202, -0.0362668, -0.0444049, 0.0714847, + 0.1571996, -0.1547434, -0.1612000, -0.1637958, 0.7368654, + 0.3750104}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), SlaterTypeAtomicShell( 1, - std::vector{38.544981, 29.363523, 21.948177, - 12.643064, 9.964613, 8.157957, 4.538867, - 3.265690, - 2.023922, - 0.947921}, + std::vector{38.544981, 29.363523, 21.948177, 12.643064, + 9.964613, 8.157957, 4.538867, 3.265690, + 2.023922, 0.947921}, std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, - std::vector>{ - {0.0004909, -0.0001680}, - {-0.0027070, 0.0006194}, - {-0.0026896, -0.0008905}, - {0.4335757, -0.1752494}, - {0.5194725, -0.2972561}, - {0.1222477, -0.1824344}, - {0.0240491, 0.3005787}, - {-0.0001993, 0.4172178}, - {0.0002814, 0.5652231}, - {-0.0000107, 0.0011792}}, + std::vector{ + 0.0013744, -0.0141542, 0.7213858, 0.3295350, 0.0057999, + -0.0007828, 0.0032755, 0.0000419, -0.0001187, 0.0000513, + -0.0000155, 0.0000100, 0.0004909, -0.0027070, -0.0026896, + 0.4335757, 0.5194725, 0.1222477, 0.0240491, -0.0001993, + 0.0002814, -0.0000107, 0.0012672, 0.0058217, 0.0797977, + 0.0891597, 0.4127642, 0.2378400, 0.3368157, 0.0131812, + -0.0001741, -0.0020292, -0.4525443, -0.3593745, -0.6049503, + 0.0963132, 1.7752813, 0.0109895, -0.0025258, 0.0013380, + -0.0001981, 0.0001471, -0.0001680, 0.0006194, -0.0008905, + -0.1752494, -0.2972561, -0.1824344, 0.3005787, 0.4172178, + 0.5652231, 0.0011792, -0.0000600, 0.0024021, 0.1558072, + 0.1302830, 0.1839606, -0.2004106, -0.5992239, 0.4130271, + 0.6397958, 0.1253641, 0.0001155, 0.0004046, 0.0000311, + -0.0009679, -0.0423202, -0.0362668, -0.0444049, 0.0714847, + 0.1571996, -0.1547434, -0.1612000, -0.1637958, 0.7368654, + 0.3750104}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, - std::vector{ - 18.357069, - 13.998989, 6.408209, 5.251401, 2.999535, 2.286812, - 1.324813, 0.947921}, + std::vector{18.357069, 13.998989, 6.408209, 5.251401, + 2.999535, 2.286812, 1.324813, 0.947921}, std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{ - {0.0012672}, - {0.0058217}, - {0.0797977}, - {0.0891597}, - {0.4127642}, - {0.2378400}, - {0.3368157}, - {0.0131812}}, + std::vector{ + 0.0013744, -0.0141542, 0.7213858, 0.3295350, 0.0057999, + -0.0007828, 0.0032755, 0.0000419, -0.0001187, 0.0000513, + -0.0000155, 0.0000100, 0.0004909, -0.0027070, -0.0026896, + 0.4335757, 0.5194725, 0.1222477, 0.0240491, -0.0001993, + 0.0002814, -0.0000107, 0.0012672, 0.0058217, 0.0797977, + 0.0891597, 0.4127642, 0.2378400, 0.3368157, 0.0131812, + -0.0001741, -0.0020292, -0.4525443, -0.3593745, -0.6049503, + 0.0963132, 1.7752813, 0.0109895, -0.0025258, 0.0013380, + -0.0001981, 0.0001471, -0.0001680, 0.0006194, -0.0008905, + -0.1752494, -0.2972561, -0.1824344, 0.3005787, 0.4172178, + 0.5652231, 0.0011792, -0.0000600, 0.0024021, 0.1558072, + 0.1302830, 0.1839606, -0.2004106, -0.5992239, 0.4130271, + 0.6397958, 0.1253641, 0.0001155, 0.0004046, 0.0000311, + -0.0009679, -0.0423202, -0.0362668, -0.0444049, 0.0714847, + 0.1571996, -0.1547434, -0.1612000, -0.1637958, 0.7368654, + 0.3750104}, std::vector{1}, std::vector{0})})}, {22, SlaterTypeAtom( @@ -832,55 +806,70 @@ static const std::map k99l_cation{ 1.205403, 0.975361}, std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0014110, -0.0001994, -0.0000514, 0.0000297}, - {-0.0140914, -0.0017324, 0.0022513, -0.0009193}, - {0.7236904, -0.4683748, 0.1638083, -0.0439876}, - {0.3272178, -0.3687321, 0.1355344, -0.0373086}, - {0.0045472, -0.6343711, 0.1978280, -0.0472941}, - {-0.0009743, 0.0972926, -0.2125113, 0.0755472}, - {0.0039199, 1.8198863, -0.6250466, 0.1620248}, - {0.0001146, 0.0120534, 0.3486921, -0.1312893}, - {-0.0001735, -0.0021755, 0.6278751, -0.1650577}, - {0.0000670, 0.0012404, 0.2129895, -0.1690146}, - {-0.0000154, -0.0000666, 0.0011519, 0.7445441}, - {0.0000097, 0.0001168, -0.0001114, 0.3553040}}, + std::vector{ + 0.0014110, -0.0140914, 0.7236904, 0.3272178, 0.0045472, + -0.0009743, 0.0039199, 0.0001146, -0.0001735, 0.0000670, + -0.0000154, 0.0000097, 0.0005183, -0.0022986, -0.0013068, + 0.4181733, 0.5233268, 0.1337181, 0.0237843, -0.0011755, + 0.0007040, -0.0000190, 0.0014156, 0.0062383, 0.0972491, + 0.1069795, 0.4439239, 0.2311861, 0.2806244, 0.0051557, + -0.0001994, -0.0017324, -0.4683748, -0.3687321, -0.6343711, + 0.0972926, 1.8198863, 0.0120534, -0.0021755, 0.0012404, + -0.0000666, 0.0001168, -0.0001725, 0.0005191, -0.0011567, + -0.1696369, -0.2896069, -0.1758470, 0.2981797, 0.4174306, + 0.5448154, 0.0010979, -0.0000514, 0.0022513, 0.1638083, + 0.1355344, 0.1978280, -0.2125113, -0.6250466, 0.3486921, + 0.6278751, 0.2129895, 0.0011519, -0.0001114, 0.0000297, + -0.0009193, -0.0439876, -0.0373086, -0.0472941, 0.0755472, + 0.1620248, -0.1312893, -0.1650577, -0.1690146, 0.7445441, + 0.3553040}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), SlaterTypeAtomicShell( 1, std::vector{40.380457, 31.345684, 23.398255, 13.532375, 10.724850, 8.792957, 4.604777, 3.480043, - 2.151940, - 0.975361}, + 2.151940, 0.975361}, std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, - std::vector>{ - {0.0005183, -0.0001725}, - {-0.0022986, 0.0005191}, - {-0.0013068, -0.0011567}, - {0.4181733, -0.1696369}, - {0.5233268, -0.2896069}, - {0.1337181, -0.1758470}, - {0.0237843, 0.2981797}, - {-0.0011755, 0.4174306}, - {0.0007040, 0.5448154}, - {-0.0000190, 0.0010979}}, + std::vector{ + 0.0014110, -0.0140914, 0.7236904, 0.3272178, 0.0045472, + -0.0009743, 0.0039199, 0.0001146, -0.0001735, 0.0000670, + -0.0000154, 0.0000097, 0.0005183, -0.0022986, -0.0013068, + 0.4181733, 0.5233268, 0.1337181, 0.0237843, -0.0011755, + 0.0007040, -0.0000190, 0.0014156, 0.0062383, 0.0972491, + 0.1069795, 0.4439239, 0.2311861, 0.2806244, 0.0051557, + -0.0001994, -0.0017324, -0.4683748, -0.3687321, -0.6343711, + 0.0972926, 1.8198863, 0.0120534, -0.0021755, 0.0012404, + -0.0000666, 0.0001168, -0.0001725, 0.0005191, -0.0011567, + -0.1696369, -0.2896069, -0.1758470, 0.2981797, 0.4174306, + 0.5448154, 0.0010979, -0.0000514, 0.0022513, 0.1638083, + 0.1355344, 0.1978280, -0.2125113, -0.6250466, 0.3486921, + 0.6278751, 0.2129895, 0.0011519, -0.0001114, 0.0000297, + -0.0009193, -0.0439876, -0.0373086, -0.0472941, 0.0755472, + 0.1620248, -0.1312893, -0.1650577, -0.1690146, 0.7445441, + 0.3553040}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, - std::vector{ - 19.217589, - 14.756988, 6.708481, 5.510605, 3.130957, 2.406248, - 1.427287, 0.975361}, + std::vector{19.217589, 14.756988, 6.708481, 5.510605, + 3.130957, 2.406248, 1.427287, 0.975361}, std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{ - {0.0014156}, - {0.0062383}, - {0.0972491}, - {0.1069795}, - {0.4439239}, - {0.2311861}, - {0.2806244}, - {0.0051557}}, + std::vector{ + 0.0014110, -0.0140914, 0.7236904, 0.3272178, 0.0045472, + -0.0009743, 0.0039199, 0.0001146, -0.0001735, 0.0000670, + -0.0000154, 0.0000097, 0.0005183, -0.0022986, -0.0013068, + 0.4181733, 0.5233268, 0.1337181, 0.0237843, -0.0011755, + 0.0007040, -0.0000190, 0.0014156, 0.0062383, 0.0972491, + 0.1069795, 0.4439239, 0.2311861, 0.2806244, 0.0051557, + -0.0001994, -0.0017324, -0.4683748, -0.3687321, -0.6343711, + 0.0972926, 1.8198863, 0.0120534, -0.0021755, 0.0012404, + -0.0000666, 0.0001168, -0.0001725, 0.0005191, -0.0011567, + -0.1696369, -0.2896069, -0.1758470, 0.2981797, 0.4174306, + 0.5448154, 0.0010979, -0.0000514, 0.0022513, 0.1638083, + 0.1355344, 0.1978280, -0.2125113, -0.6250466, 0.3486921, + 0.6278751, 0.2129895, 0.0011519, -0.0001114, 0.0000297, + -0.0009193, -0.0439876, -0.0373086, -0.0472941, 0.0755472, + 0.1620248, -0.1312893, -0.1650577, -0.1690146, 0.7445441, + 0.3553040}, std::vector{2}, std::vector{0})})}, {23, SlaterTypeAtom( @@ -901,55 +890,61 @@ static const std::map k99l_cation{ 2.854948, 1.080967}, std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, - std::vector>{ - {0.0005695, -0.0001650, 0.0000027}, - {-0.0068804, -0.0001257, 0.0011416}, - {0.6843775, -0.3433807, 0.1266037}, - {0.3303080, -0.2134003, 0.0828371}, - {0.0466678, -0.2540462, 0.0915173}, - {0.0015275, 0.3954915, -0.1413273}, - {-0.0024708, 0.7753106, -0.2984144}, - {-0.0002154, 0.2743448, -0.2858991}, - {-0.0000188, 0.0092108, 0.3189353}, - {-0.0000356, 0.0007623, 0.6438019}, - {0.0000022, 0.0004552, 0.2557449}, - {-0.0000004, -0.0000003, 0.0007283}}, + std::vector{ + 0.0005695, -0.0068804, 0.6843775, 0.3303080, 0.0466678, + 0.0015275, -0.0024708, -0.0002154, -0.0000188, -0.0000356, + 0.0000022, -0.0000004, 0.0005444, -0.0021447, -0.0009795, + 0.4196007, 0.5239693, 0.1298068, 0.0234317, -0.0010367, + 0.0009180, -0.0000061, 0.0012879, 0.0057588, 0.1040543, + 0.1155919, 0.4366822, 0.2133536, 0.2736247, 0.0479134, + -0.0001650, -0.0001257, -0.3433807, -0.2134003, -0.2540462, + 0.3954915, 0.7753106, 0.2743448, 0.0092108, 0.0007623, + 0.0004552, -0.0000003, -0.0002166, 0.0005476, -0.0011096, + -0.1723165, -0.2966805, -0.1777800, 0.3206809, 0.3885839, + 0.5646447, 0.0010931, 0.0000027, 0.0011416, 0.1266037, + 0.0828371, 0.0915173, -0.1413273, -0.2984144, -0.2858991, + 0.3189353, 0.6438019, 0.2557449, 0.0007283}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{41.659118, 33.163417, 25.266125, 14.217441, 11.307604, 9.281456, 4.869342, 3.729061, - 2.218956, - 1.080967}, + 2.218956, 1.080967}, std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, - std::vector>{ - {0.0005444, -0.0002166}, - {-0.0021447, 0.0005476}, - {-0.0009795, -0.0011096}, - {0.4196007, -0.1723165}, - {0.5239693, -0.2966805}, - {0.1298068, -0.1777800}, - {0.0234317, 0.3206809}, - {-0.0010367, 0.3885839}, - {0.0009180, 0.5646447}, - {-0.0000061, 0.0010931}}, + std::vector{ + 0.0005695, -0.0068804, 0.6843775, 0.3303080, 0.0466678, + 0.0015275, -0.0024708, -0.0002154, -0.0000188, -0.0000356, + 0.0000022, -0.0000004, 0.0005444, -0.0021447, -0.0009795, + 0.4196007, 0.5239693, 0.1298068, 0.0234317, -0.0010367, + 0.0009180, -0.0000061, 0.0012879, 0.0057588, 0.1040543, + 0.1155919, 0.4366822, 0.2133536, 0.2736247, 0.0479134, + -0.0001650, -0.0001257, -0.3433807, -0.2134003, -0.2540462, + 0.3954915, 0.7753106, 0.2743448, 0.0092108, 0.0007623, + 0.0004552, -0.0000003, -0.0002166, 0.0005476, -0.0011096, + -0.1723165, -0.2966805, -0.1777800, 0.3206809, 0.3885839, + 0.5646447, 0.0010931, 0.0000027, 0.0011416, 0.1266037, + 0.0828371, 0.0915173, -0.1413273, -0.2984144, -0.2858991, + 0.3189353, 0.6438019, 0.2557449, 0.0007283}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, - std::vector{ - 20.434420, - 15.682969, 7.045584, 5.769930, 3.201405, 2.409510, - 1.413679, 1.080967}, + std::vector{20.434420, 15.682969, 7.045584, 5.769930, + 3.201405, 2.409510, 1.413679, 1.080967}, std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{ - {0.0012879}, - {0.0057588}, - {0.1040543}, - {0.1155919}, - {0.4366822}, - {0.2133536}, - {0.2736247}, - {0.0479134}}, + std::vector{ + 0.0005695, -0.0068804, 0.6843775, 0.3303080, 0.0466678, + 0.0015275, -0.0024708, -0.0002154, -0.0000188, -0.0000356, + 0.0000022, -0.0000004, 0.0005444, -0.0021447, -0.0009795, + 0.4196007, 0.5239693, 0.1298068, 0.0234317, -0.0010367, + 0.0009180, -0.0000061, 0.0012879, 0.0057588, 0.1040543, + 0.1155919, 0.4366822, 0.2133536, 0.2736247, 0.0479134, + -0.0001650, -0.0001257, -0.3433807, -0.2134003, -0.2540462, + 0.3954915, 0.7753106, 0.2743448, 0.0092108, 0.0007623, + 0.0004552, -0.0000003, -0.0002166, 0.0005476, -0.0011096, + -0.1723165, -0.2966805, -0.1777800, 0.3206809, 0.3885839, + 0.5646447, 0.0010931, 0.0000027, 0.0011416, 0.1266037, + 0.0828371, 0.0915173, -0.1413273, -0.2984144, -0.2858991, + 0.3189353, 0.6438019, 0.2557449, 0.0007283}, std::vector{4}, std::vector{0})})}, {24, SlaterTypeAtom( @@ -970,55 +965,61 @@ static const std::map k99l_cation{ 2.997876, 1.139500}, std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, - std::vector>{ - {0.0006238, -0.0001700, -0.0000104}, - {-0.0069634, -0.0002247, 0.0013557}, - {0.6845380, -0.3660586, 0.1339027}, - {0.3368015, -0.2370729, 0.0920055}, - {0.0432390, -0.2957423, 0.1004640}, - {0.0022752, 0.4017948, -0.1571419}, - {-0.0059438, 0.8608776, -0.3200947}, - {-0.0003459, 0.2579397, -0.2812644}, - {0.0000153, 0.0084314, 0.3299124}, - {-0.0000489, 0.0011197, 0.6466228}, - {0.0000064, 0.0003768, 0.2503798}, - {-0.0000007, 0.0000051, 0.0007242}}, + std::vector{ + 0.0006238, -0.0069634, 0.6845380, 0.3368015, 0.0432390, + 0.0022752, -0.0059438, -0.0003459, 0.0000153, -0.0000489, + 0.0000064, -0.0000007, 0.0005164, -0.0019458, -0.0006679, + 0.4174336, 0.5234438, 0.1287976, 0.0253353, -0.0007669, + 0.0009423, -0.0000036, 0.0012835, 0.0058799, 0.1186526, + 0.1207461, 0.4425691, 0.2107620, 0.2574073, 0.0393307, + -0.0001700, -0.0002247, -0.3660586, -0.2370729, -0.2957423, + 0.4017948, 0.8608776, 0.2579397, 0.0084314, 0.0011197, + 0.0003768, 0.0000051, -0.0002040, 0.0004928, -0.0011245, + -0.1759278, -0.3061616, -0.1829794, 0.3313764, 0.3975906, + 0.5594122, 0.0011658, -0.0000104, 0.0013557, 0.1339027, + 0.0920055, 0.1004640, -0.1571419, -0.3200947, -0.2812644, + 0.3299124, 0.6466228, 0.2503798, 0.0007242}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{43.775129, 34.909328, 26.686822, 14.945896, 11.935429, 9.815862, 5.244912, 3.976645, - 2.344857, - 1.139500}, + 2.344857, 1.139500}, std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, - std::vector>{ - {0.0005164, -0.0002040}, - {-0.0019458, 0.0004928}, - {-0.0006679, -0.0011245}, - {0.4174336, -0.1759278}, - {0.5234438, -0.3061616}, - {0.1287976, -0.1829794}, - {0.0253353, 0.3313764}, - {-0.0007669, 0.3975906}, - {0.0009423, 0.5594122}, - {-0.0000036, 0.0011658}}, + std::vector{ + 0.0006238, -0.0069634, 0.6845380, 0.3368015, 0.0432390, + 0.0022752, -0.0059438, -0.0003459, 0.0000153, -0.0000489, + 0.0000064, -0.0000007, 0.0005164, -0.0019458, -0.0006679, + 0.4174336, 0.5234438, 0.1287976, 0.0253353, -0.0007669, + 0.0009423, -0.0000036, 0.0012835, 0.0058799, 0.1186526, + 0.1207461, 0.4425691, 0.2107620, 0.2574073, 0.0393307, + -0.0001700, -0.0002247, -0.3660586, -0.2370729, -0.2957423, + 0.4017948, 0.8608776, 0.2579397, 0.0084314, 0.0011197, + 0.0003768, 0.0000051, -0.0002040, 0.0004928, -0.0011245, + -0.1759278, -0.3061616, -0.1829794, 0.3313764, 0.3975906, + 0.5594122, 0.0011658, -0.0000104, 0.0013557, 0.1339027, + 0.0920055, 0.1004640, -0.1571419, -0.3200947, -0.2812644, + 0.3299124, 0.6466228, 0.2503798, 0.0007242}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, - std::vector{ - 21.704945, - 16.633117, 7.338995, 6.032009, 3.400197, 2.572565, - 1.509219, 1.139500}, + std::vector{21.704945, 16.633117, 7.338995, 6.032009, + 3.400197, 2.572565, 1.509219, 1.139500}, std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{ - {0.0012835}, - {0.0058799}, - {0.1186526}, - {0.1207461}, - {0.4425691}, - {0.2107620}, - {0.2574073}, - {0.0393307}}, + std::vector{ + 0.0006238, -0.0069634, 0.6845380, 0.3368015, 0.0432390, + 0.0022752, -0.0059438, -0.0003459, 0.0000153, -0.0000489, + 0.0000064, -0.0000007, 0.0005164, -0.0019458, -0.0006679, + 0.4174336, 0.5234438, 0.1287976, 0.0253353, -0.0007669, + 0.0009423, -0.0000036, 0.0012835, 0.0058799, 0.1186526, + 0.1207461, 0.4425691, 0.2107620, 0.2574073, 0.0393307, + -0.0001700, -0.0002247, -0.3660586, -0.2370729, -0.2957423, + 0.4017948, 0.8608776, 0.2579397, 0.0084314, 0.0011197, + 0.0003768, 0.0000051, -0.0002040, 0.0004928, -0.0011245, + -0.1759278, -0.3061616, -0.1829794, 0.3313764, 0.3975906, + 0.5594122, 0.0011658, -0.0000104, 0.0013557, 0.1339027, + 0.0920055, 0.1004640, -0.1571419, -0.3200947, -0.2812644, + 0.3299124, 0.6466228, 0.2503798, 0.0007242}, std::vector{5}, std::vector{0})})}, {25, SlaterTypeAtom( @@ -1039,55 +1040,70 @@ static const std::map k99l_cation{ 1.840470, 1.043421}, std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, - std::vector>{ - {0.0018335, -0.0004037, -0.0000380, 0.0000195}, - {-0.0146756, -0.0000230, 0.0019222, -0.0005682}, - {0.7238474, -0.4795200, 0.1643789, -0.0427564}, - {0.3279908, -0.3728588, 0.1360824, -0.0357546}, - {-0.0002503, -0.6488545, 0.1792920, -0.0437066}, - {-0.0024215, 0.0444345, -0.2122333, 0.0634878}, - {0.0079989, 1.8836813, -0.6070855, 0.1520821}, - {0.0000186, 0.0086000, 0.5146860, -0.2050341}, - {-0.0001188, -0.0014916, 0.6005767, -0.2179228}, - {0.0000718, 0.0009599, 0.0691700, -0.2460118}, - {-0.0000285, -0.0003117, -0.0018892, -0.1991513}, - {0.0000098, 0.0004775, 0.0028266, 1.4028190}}, + std::vector{ + 0.0018335, -0.0146756, 0.7238474, 0.3279908, -0.0002503, + -0.0024215, 0.0079989, 0.0000186, -0.0001188, 0.0000718, + -0.0000285, 0.0000098, 0.0004671, -0.0015859, 0.0069050, + 0.4403519, 0.5234102, 0.1084696, 0.0121603, -0.0004651, + 0.0006119, -0.0000042, 0.0013545, 0.0062423, 0.1420855, + 0.1402108, 0.4865370, 0.2127448, 0.1846033, 0.0009371, + -0.0004037, -0.0000230, -0.4795200, -0.3728588, -0.6488545, + 0.0444345, 1.8836813, 0.0086000, -0.0014916, 0.0009599, + -0.0003117, 0.0004775, -0.0002825, 0.0009352, 0.0069608, + -0.1885147, -0.3353237, -0.1646224, 0.4647168, 0.4223264, + 0.4095522, 0.0007356, -0.0000380, 0.0019222, 0.1643789, + 0.1360824, 0.1792920, -0.2122333, -0.6070855, 0.5146860, + 0.6005767, 0.0691700, -0.0018892, 0.0028266, 0.0000195, + -0.0005682, -0.0427564, -0.0357546, -0.0437066, 0.0634878, + 0.1520821, -0.2050341, -0.2179228, -0.2460118, -0.1991513, + 1.4028190}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), SlaterTypeAtomicShell( 1, std::vector{45.160487, 36.425345, 17.513833, 15.333053, 12.171423, 9.925570, 4.884277, 3.881362, - 2.443865, - 1.043421}, + 2.443865, 1.043421}, std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, - std::vector>{ - {0.0004671, -0.0002825}, - {-0.0015859, 0.0009352}, - {0.0069050, 0.0069608}, - {0.4403519, -0.1885147}, - {0.5234102, -0.3353237}, - {0.1084696, -0.1646224}, - {0.0121603, 0.4647168}, - {-0.0004651, 0.4223264}, - {0.0006119, 0.4095522}, - {-0.0000042, 0.0007356}}, + std::vector{ + 0.0018335, -0.0146756, 0.7238474, 0.3279908, -0.0002503, + -0.0024215, 0.0079989, 0.0000186, -0.0001188, 0.0000718, + -0.0000285, 0.0000098, 0.0004671, -0.0015859, 0.0069050, + 0.4403519, 0.5234102, 0.1084696, 0.0121603, -0.0004651, + 0.0006119, -0.0000042, 0.0013545, 0.0062423, 0.1420855, + 0.1402108, 0.4865370, 0.2127448, 0.1846033, 0.0009371, + -0.0004037, -0.0000230, -0.4795200, -0.3728588, -0.6488545, + 0.0444345, 1.8836813, 0.0086000, -0.0014916, 0.0009599, + -0.0003117, 0.0004775, -0.0002825, 0.0009352, 0.0069608, + -0.1885147, -0.3353237, -0.1646224, 0.4647168, 0.4223264, + 0.4095522, 0.0007356, -0.0000380, 0.0019222, 0.1643789, + 0.1360824, 0.1792920, -0.2122333, -0.6070855, 0.5146860, + 0.6005767, 0.0691700, -0.0018892, 0.0028266, 0.0000195, + -0.0005682, -0.0427564, -0.0357546, -0.0437066, 0.0634878, + 0.1520821, -0.2050341, -0.2179228, -0.2460118, -0.1991513, + 1.4028190}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, - std::vector{ - 22.909411, - 17.574256, 7.648261, 6.276301, 3.533695, 2.682042, - 1.626089, 1.043421}, + std::vector{22.909411, 17.574256, 7.648261, 6.276301, + 3.533695, 2.682042, 1.626089, 1.043421}, std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{ - {0.0013545}, - {0.0062423}, - {0.1420855}, - {0.1402108}, - {0.4865370}, - {0.2127448}, - {0.1846033}, - {0.0009371}}, + std::vector{ + 0.0018335, -0.0146756, 0.7238474, 0.3279908, -0.0002503, + -0.0024215, 0.0079989, 0.0000186, -0.0001188, 0.0000718, + -0.0000285, 0.0000098, 0.0004671, -0.0015859, 0.0069050, + 0.4403519, 0.5234102, 0.1084696, 0.0121603, -0.0004651, + 0.0006119, -0.0000042, 0.0013545, 0.0062423, 0.1420855, + 0.1402108, 0.4865370, 0.2127448, 0.1846033, 0.0009371, + -0.0004037, -0.0000230, -0.4795200, -0.3728588, -0.6488545, + 0.0444345, 1.8836813, 0.0086000, -0.0014916, 0.0009599, + -0.0003117, 0.0004775, -0.0002825, 0.0009352, 0.0069608, + -0.1885147, -0.3353237, -0.1646224, 0.4647168, 0.4223264, + 0.4095522, 0.0007356, -0.0000380, 0.0019222, 0.1643789, + 0.1360824, 0.1792920, -0.2122333, -0.6070855, 0.5146860, + 0.6005767, 0.0691700, -0.0018892, 0.0028266, 0.0000195, + -0.0005682, -0.0427564, -0.0357546, -0.0437066, 0.0634878, + 0.1520821, -0.2050341, -0.2179228, -0.2460118, -0.1991513, + 1.4028190}, std::vector{5}, std::vector{0})})}, {26, SlaterTypeAtom( @@ -1108,55 +1124,70 @@ static const std::map k99l_cation{ 2.048759, 1.058581}, std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, - std::vector>{ - {0.0016020, -0.0002968, -0.0000321, 0.0000187}, - {-0.0130682, -0.0007217, 0.0017648, -0.0005706}, - {0.7177788, -0.4819340, 0.1713246, -0.0430477}, - {0.3321052, -0.3695623, 0.1382057, -0.0352188}, - {0.0047755, -0.6659565, 0.2065023, -0.0483298}, - {-0.0011592, 0.0516262, -0.2102670, 0.0631520}, - {0.0040129, 1.8901577, -0.6492464, 0.1570241}, - {0.0000309, 0.0096256, 0.4600864, -0.1761478}, - {-0.0001166, -0.0015131, 0.6195035, -0.2063082}, - {0.0000647, 0.0010640, 0.1150377, -0.2131432}, - {-0.0000212, -0.0002515, -0.0018243, -0.1884242}, - {0.0000056, 0.0003372, 0.0023805, 1.3333228}}, + std::vector{ + 0.0016020, -0.0130682, 0.7177788, 0.3321052, 0.0047755, + -0.0011592, 0.0040129, 0.0000309, -0.0001166, 0.0000647, + -0.0000212, 0.0000056, 0.0004594, -0.0014223, 0.0073434, + 0.4456285, 0.5227408, 0.1026310, 0.0111735, -0.0004553, + 0.0006780, -0.0000039, 0.0013116, 0.0061287, 0.1549814, + 0.1480021, 0.4812957, 0.1926513, 0.1913089, 0.0037473, + -0.0002968, -0.0007217, -0.4819340, -0.3695623, -0.6659565, + 0.0516262, 1.8901577, 0.0096256, -0.0015131, 0.0010640, + -0.0002515, 0.0003372, -0.0002966, 0.0009123, 0.0065632, + -0.1939462, -0.3438206, -0.1641472, 0.5093886, 0.4238623, + 0.3741202, 0.0007074, -0.0000321, 0.0017648, 0.1713246, + 0.1382057, 0.2065023, -0.2102670, -0.6492464, 0.4600864, + 0.6195035, 0.1150377, -0.0018243, 0.0023805, 0.0000187, + -0.0005706, -0.0430477, -0.0352188, -0.0483298, 0.0631520, + 0.1570241, -0.1761478, -0.2063082, -0.2131432, -0.1884242, + 1.3333228}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), SlaterTypeAtomicShell( 1, std::vector{47.283708, 38.579601, 18.556459, 15.945298, - 12.683425, - 10.333394, 5.047108, 4.022037, 2.539719, - 1.058581}, + 12.683425, 10.333394, 5.047108, 4.022037, + 2.539719, 1.058581}, std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, - std::vector>{ - {0.0004594, -0.0002966}, - {-0.0014223, 0.0009123}, - {0.0073434, 0.0065632}, - {0.4456285, -0.1939462}, - {0.5227408, -0.3438206}, - {0.1026310, -0.1641472}, - {0.0111735, 0.5093886}, - {-0.0004553, 0.4238623}, - {0.0006780, 0.3741202}, - {-0.0000039, 0.0007074}}, + std::vector{ + 0.0016020, -0.0130682, 0.7177788, 0.3321052, 0.0047755, + -0.0011592, 0.0040129, 0.0000309, -0.0001166, 0.0000647, + -0.0000212, 0.0000056, 0.0004594, -0.0014223, 0.0073434, + 0.4456285, 0.5227408, 0.1026310, 0.0111735, -0.0004553, + 0.0006780, -0.0000039, 0.0013116, 0.0061287, 0.1549814, + 0.1480021, 0.4812957, 0.1926513, 0.1913089, 0.0037473, + -0.0002968, -0.0007217, -0.4819340, -0.3695623, -0.6659565, + 0.0516262, 1.8901577, 0.0096256, -0.0015131, 0.0010640, + -0.0002515, 0.0003372, -0.0002966, 0.0009123, 0.0065632, + -0.1939462, -0.3438206, -0.1641472, 0.5093886, 0.4238623, + 0.3741202, 0.0007074, -0.0000321, 0.0017648, 0.1713246, + 0.1382057, 0.2065023, -0.2102670, -0.6492464, 0.4600864, + 0.6195035, 0.1150377, -0.0018243, 0.0023805, 0.0000187, + -0.0005706, -0.0430477, -0.0352188, -0.0483298, 0.0631520, + 0.1570241, -0.1761478, -0.2063082, -0.2131432, -0.1884242, + 1.3333228}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, - std::vector{ - 24.151149, - 18.502081, 7.967724, 6.538034, 3.668271, 2.790752, - 1.708843, 1.058581}, + std::vector{24.151149, 18.502081, 7.967724, 6.538034, + 3.668271, 2.790752, 1.708843, 1.058581}, std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{ - {0.0013116}, - {0.0061287}, - {0.1549814}, - {0.1480021}, - {0.4812957}, - {0.1926513}, - {0.1913089}, - {0.0037473}}, + std::vector{ + 0.0016020, -0.0130682, 0.7177788, 0.3321052, 0.0047755, + -0.0011592, 0.0040129, 0.0000309, -0.0001166, 0.0000647, + -0.0000212, 0.0000056, 0.0004594, -0.0014223, 0.0073434, + 0.4456285, 0.5227408, 0.1026310, 0.0111735, -0.0004553, + 0.0006780, -0.0000039, 0.0013116, 0.0061287, 0.1549814, + 0.1480021, 0.4812957, 0.1926513, 0.1913089, 0.0037473, + -0.0002968, -0.0007217, -0.4819340, -0.3695623, -0.6659565, + 0.0516262, 1.8901577, 0.0096256, -0.0015131, 0.0010640, + -0.0002515, 0.0003372, -0.0002966, 0.0009123, 0.0065632, + -0.1939462, -0.3438206, -0.1641472, 0.5093886, 0.4238623, + 0.3741202, 0.0007074, -0.0000321, 0.0017648, 0.1713246, + 0.1382057, 0.2065023, -0.2102670, -0.6492464, 0.4600864, + 0.6195035, 0.1150377, -0.0018243, 0.0023805, 0.0000187, + -0.0005706, -0.0430477, -0.0352188, -0.0483298, 0.0631520, + 0.1570241, -0.1761478, -0.2063082, -0.2131432, -0.1884242, + 1.3333228}, std::vector{5}, std::vector{1})})}, {27, SlaterTypeAtom( @@ -1175,54 +1206,61 @@ static const std::map k99l_cation{ 10.403162, 6.817563, 4.747008, 3.434196, 1.212142}, std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, - std::vector>{ - {0.0009036, -0.0002453, -0.0000038}, - {-0.0083420, 0.0001878, 0.0011829}, - {0.6899407, -0.3989003, 0.1451680}, - {0.3436444, -0.2727763, 0.1053719}, - {0.0288215, -0.3529380, 0.1126571}, - {0.0012758, 0.3721613, -0.1713230}, - {-0.0038379, 1.0090924, -0.3605983}, - {-0.0000602, 0.2361916, -0.2735667}, - {-0.0000705, 0.0084847, 0.3589734}, - {-0.0000050, 0.0011514, 0.6478970}, - {-0.0000058, 0.0003798, 0.2326551}, - {0.0000003, 0.0000067, 0.0009348}}, + std::vector{ + 0.0009036, -0.0083420, 0.6899407, 0.3436444, 0.0288215, + 0.0012758, -0.0038379, -0.0000602, -0.0000705, -0.0000050, + -0.0000058, 0.0000003, 0.0003689, -0.0013412, 0.0053602, + 0.4426844, 0.5234879, 0.1047917, 0.0124798, -0.0003313, + 0.0008585, 0.0000097, 0.0012034, 0.0056485, 0.1582785, + 0.1458263, 0.4556616, 0.1997187, 0.2139434, 0.0289090, + -0.0002453, 0.0001878, -0.3989003, -0.2727763, -0.3529380, + 0.3721613, 1.0090924, 0.2361916, 0.0084847, 0.0011514, + 0.0003798, 0.0000067, -0.0002460, 0.0008744, 0.0068328, + -0.1943389, -0.3462100, -0.1684569, 0.4961583, 0.4076930, + 0.4125209, 0.0008242, -0.0000038, 0.0011829, 0.1451680, + 0.1053719, 0.1126571, -0.1713230, -0.3605983, -0.2735667, + 0.3589734, 0.6478970, 0.2326551, 0.0009348}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{49.592869, 39.477482, 19.512676, 16.673142, 13.333803, 10.878716, 5.415827, 4.289946, - 2.615652, - 1.212142}, + 2.615652, 1.212142}, std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, - std::vector>{ - {0.0003689, -0.0002460}, - {-0.0013412, 0.0008744}, - {0.0053602, 0.0068328}, - {0.4426844, -0.1943389}, - {0.5234879, -0.3462100}, - {0.1047917, -0.1684569}, - {0.0124798, 0.4961583}, - {-0.0003313, 0.4076930}, - {0.0008585, 0.4125209}, - {0.0000097, 0.0008242}}, + std::vector{ + 0.0009036, -0.0083420, 0.6899407, 0.3436444, 0.0288215, + 0.0012758, -0.0038379, -0.0000602, -0.0000705, -0.0000050, + -0.0000058, 0.0000003, 0.0003689, -0.0013412, 0.0053602, + 0.4426844, 0.5234879, 0.1047917, 0.0124798, -0.0003313, + 0.0008585, 0.0000097, 0.0012034, 0.0056485, 0.1582785, + 0.1458263, 0.4556616, 0.1997187, 0.2139434, 0.0289090, + -0.0002453, 0.0001878, -0.3989003, -0.2727763, -0.3529380, + 0.3721613, 1.0090924, 0.2361916, 0.0084847, 0.0011514, + 0.0003798, 0.0000067, -0.0002460, 0.0008744, 0.0068328, + -0.1943389, -0.3462100, -0.1684569, 0.4961583, 0.4076930, + 0.4125209, 0.0008242, -0.0000038, 0.0011829, 0.1451680, + 0.1053719, 0.1126571, -0.1713230, -0.3605983, -0.2735667, + 0.3589734, 0.6478970, 0.2326551, 0.0009348}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, - std::vector{ - 25.360930, - 19.431865, 8.292261, 6.786806, 3.803809, 2.832696, - 1.640045, 1.212142}, + std::vector{25.360930, 19.431865, 8.292261, 6.786806, + 3.803809, 2.832696, 1.640045, 1.212142}, std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{{0.0012034}, - {0.0056485}, - {0.1582785}, - {0.1458263}, - {0.4556616}, - {0.1997187}, - {0.2139434}, - {0.0289090}}, + std::vector{ + 0.0009036, -0.0083420, 0.6899407, 0.3436444, 0.0288215, + 0.0012758, -0.0038379, -0.0000602, -0.0000705, -0.0000050, + -0.0000058, 0.0000003, 0.0003689, -0.0013412, 0.0053602, + 0.4426844, 0.5234879, 0.1047917, 0.0124798, -0.0003313, + 0.0008585, 0.0000097, 0.0012034, 0.0056485, 0.1582785, + 0.1458263, 0.4556616, 0.1997187, 0.2139434, 0.0289090, + -0.0002453, 0.0001878, -0.3989003, -0.2727763, -0.3529380, + 0.3721613, 1.0090924, 0.2361916, 0.0084847, 0.0011514, + 0.0003798, 0.0000067, -0.0002460, 0.0008744, 0.0068328, + -0.1943389, -0.3462100, -0.1684569, 0.4961583, 0.4076930, + 0.4125209, 0.0008242, -0.0000038, 0.0011829, 0.1451680, + 0.1053719, 0.1126571, -0.1713230, -0.3605983, -0.2735667, + 0.3589734, 0.6478970, 0.2326551, 0.0009348}, std::vector{5}, std::vector{3})})}, {28, SlaterTypeAtom( @@ -1241,54 +1279,61 @@ static const std::map k99l_cation{ 10.777461, 7.085723, 4.926433, 3.540263, 1.240388}, std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, - std::vector>{ - {0.0008182, -0.0002173, -0.0000318}, - {-0.0075894, 0.0000112, 0.0015597}, - {0.6894529, -0.4132680, 0.1471125}, - {0.3431853, -0.2798549, 0.1070675}, - {0.0333722, -0.3904624, 0.1144908}, - {0.0024364, 0.3717334, -0.1901565}, - {-0.0082845, 1.0701416, -0.3632219}, - {-0.0002786, 0.2251446, -0.2590979}, - {-0.0000068, 0.0079933, 0.3690958}, - {-0.0000304, 0.0012267, 0.6549290}, - {0.0000019, 0.0003455, 0.2164717}, - {-0.0000002, 0.0000072, 0.0006191}}, + std::vector{ + 0.0008182, -0.0075894, 0.6894529, 0.3431853, 0.0333722, + 0.0024364, -0.0082845, -0.0002786, -0.0000068, -0.0000304, + 0.0000019, -0.0000002, 0.0003800, -0.0013907, 0.0020599, + 0.4329772, 0.5281689, 0.1136502, 0.0131123, -0.0011108, + 0.0011030, 0.0000026, 0.0011811, 0.0055770, 0.1698116, + 0.1531816, 0.4568968, 0.1967519, 0.2027129, 0.0253192, + -0.0002173, 0.0000112, -0.4132680, -0.2798549, -0.3904624, + 0.3717334, 1.0701416, 0.2251446, 0.0079933, 0.0012267, + 0.0003455, 0.0000072, -0.0002636, 0.0009608, 0.0076670, + -0.1898102, -0.3392048, -0.1642985, 0.5236154, 0.3871782, + 0.3866437, 0.0008289, -0.0000318, 0.0015597, 0.1471125, + 0.1070675, 0.1144908, -0.1901565, -0.3632219, -0.2590979, + 0.3690958, 0.6549290, 0.2164717, 0.0006191}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{51.337479, 40.743217, 20.807337, 17.513613, 14.089201, 11.498336, 5.414607, 4.404412, - 2.712694, - 1.240388}, + 2.712694, 1.240388}, std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, - std::vector>{ - {0.0003800, -0.0002636}, - {-0.0013907, 0.0009608}, - {0.0020599, 0.0076670}, - {0.4329772, -0.1898102}, - {0.5281689, -0.3392048}, - {0.1136502, -0.1642985}, - {0.0131123, 0.5236154}, - {-0.0011108, 0.3871782}, - {0.0011030, 0.3866437}, - {0.0000026, 0.0008289}}, + std::vector{ + 0.0008182, -0.0075894, 0.6894529, 0.3431853, 0.0333722, + 0.0024364, -0.0082845, -0.0002786, -0.0000068, -0.0000304, + 0.0000019, -0.0000002, 0.0003800, -0.0013907, 0.0020599, + 0.4329772, 0.5281689, 0.1136502, 0.0131123, -0.0011108, + 0.0011030, 0.0000026, 0.0011811, 0.0055770, 0.1698116, + 0.1531816, 0.4568968, 0.1967519, 0.2027129, 0.0253192, + -0.0002173, 0.0000112, -0.4132680, -0.2798549, -0.3904624, + 0.3717334, 1.0701416, 0.2251446, 0.0079933, 0.0012267, + 0.0003455, 0.0000072, -0.0002636, 0.0009608, 0.0076670, + -0.1898102, -0.3392048, -0.1642985, 0.5236154, 0.3871782, + 0.3866437, 0.0008289, -0.0000318, 0.0015597, 0.1471125, + 0.1070675, 0.1144908, -0.1901565, -0.3632219, -0.2590979, + 0.3690958, 0.6549290, 0.2164717, 0.0006191}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, - std::vector{ - 26.544851, - 20.330270, 8.617473, 7.032645, 3.934168, 2.920576, - 1.683692, 1.240388}, + std::vector{26.544851, 20.330270, 8.617473, 7.032645, + 3.934168, 2.920576, 1.683692, 1.240388}, std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{{0.0011811}, - {0.0055770}, - {0.1698116}, - {0.1531816}, - {0.4568968}, - {0.1967519}, - {0.2027129}, - {0.0253192}}, + std::vector{ + 0.0008182, -0.0075894, 0.6894529, 0.3431853, 0.0333722, + 0.0024364, -0.0082845, -0.0002786, -0.0000068, -0.0000304, + 0.0000019, -0.0000002, 0.0003800, -0.0013907, 0.0020599, + 0.4329772, 0.5281689, 0.1136502, 0.0131123, -0.0011108, + 0.0011030, 0.0000026, 0.0011811, 0.0055770, 0.1698116, + 0.1531816, 0.4568968, 0.1967519, 0.2027129, 0.0253192, + -0.0002173, 0.0000112, -0.4132680, -0.2798549, -0.3904624, + 0.3717334, 1.0701416, 0.2251446, 0.0079933, 0.0012267, + 0.0003455, 0.0000072, -0.0002636, 0.0009608, 0.0076670, + -0.1898102, -0.3392048, -0.1642985, 0.5236154, 0.3871782, + 0.3866437, 0.0008289, -0.0000318, 0.0015597, 0.1471125, + 0.1070675, 0.1144908, -0.1901565, -0.3632219, -0.2590979, + 0.3690958, 0.6549290, 0.2164717, 0.0006191}, std::vector{5}, std::vector{4})})}, {29, SlaterTypeAtom( @@ -1307,54 +1352,61 @@ static const std::map k99l_cation{ 11.237667, 7.315857, 5.096873, 3.664368, 1.272903}, std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, - std::vector>{ - {0.0008468, -0.0002316, -0.0000355}, - {-0.0077985, 0.0001291, 0.0015642}, - {0.6943284, -0.4364068, 0.1537632}, - {0.3405675, -0.2952454, 0.1119098}, - {0.0288044, -0.4217387, 0.1199788}, - {0.0017302, 0.3763935, -0.2000861}, - {-0.0064270, 1.1248907, -0.3734866}, - {-0.0001853, 0.2298157, -0.2541269}, - {-0.0000383, 0.0081142, 0.3839052}, - {-0.0000152, 0.0011001, 0.6477049}, - {-0.0000018, 0.0003541, 0.2069560}, - {0.0000001, 0.0000065, 0.0006164}}, + std::vector{ + 0.0008468, -0.0077985, 0.6943284, 0.3405675, 0.0288044, + 0.0017302, -0.0064270, -0.0001853, -0.0000383, -0.0000152, + -0.0000018, 0.0000001, 0.0003173, -0.0012173, 0.0024285, + 0.4356965, 0.5270238, 0.1113997, 0.0125458, -0.0013115, + 0.0011886, -0.0000017, 0.0011645, 0.0055366, 0.1802289, + 0.1591255, 0.4583858, 0.1917747, 0.1924941, 0.0237763, + -0.0002316, 0.0001291, -0.4364068, -0.2952454, -0.4217387, + 0.3763935, 1.1248907, 0.2298157, 0.0081142, 0.0011001, + 0.0003541, 0.0000065, -0.0002452, 0.0009251, 0.0074957, + -0.1924747, -0.3419074, -0.1616307, 0.5693056, 0.3815658, + 0.3477180, 0.0007246, -0.0000355, 0.0015642, 0.1537632, + 0.1119098, 0.1199788, -0.2000861, -0.3734866, -0.2541269, + 0.3839052, 0.6477049, 0.2069560, 0.0006164}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{54.142279, 42.542133, 21.883549, 18.160695, 14.647103, 11.953711, 5.504517, 4.493556, - 2.786438, - 1.272903}, + 2.786438, 1.272903}, std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, - std::vector>{ - {0.0003173, -0.0002452}, - {-0.0012173, 0.0009251}, - {0.0024285, 0.0074957}, - {0.4356965, -0.1924747}, - {0.5270238, -0.3419074}, - {0.1113997, -0.1616307}, - {0.0125458, 0.5693056}, - {-0.0013115, 0.3815658}, - {0.0011886, 0.3477180}, - {-0.0000017, 0.0007246}}, + std::vector{ + 0.0008468, -0.0077985, 0.6943284, 0.3405675, 0.0288044, + 0.0017302, -0.0064270, -0.0001853, -0.0000383, -0.0000152, + -0.0000018, 0.0000001, 0.0003173, -0.0012173, 0.0024285, + 0.4356965, 0.5270238, 0.1113997, 0.0125458, -0.0013115, + 0.0011886, -0.0000017, 0.0011645, 0.0055366, 0.1802289, + 0.1591255, 0.4583858, 0.1917747, 0.1924941, 0.0237763, + -0.0002316, 0.0001291, -0.4364068, -0.2952454, -0.4217387, + 0.3763935, 1.1248907, 0.2298157, 0.0081142, 0.0011001, + 0.0003541, 0.0000065, -0.0002452, 0.0009251, 0.0074957, + -0.1924747, -0.3419074, -0.1616307, 0.5693056, 0.3815658, + 0.3477180, 0.0007246, -0.0000355, 0.0015642, 0.1537632, + 0.1119098, 0.1199788, -0.2000861, -0.3734866, -0.2541269, + 0.3839052, 0.6477049, 0.2069560, 0.0006164}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, - std::vector{ - 27.700444, - 21.210460, 8.945777, 7.285798, 4.067033, 3.010777, - 1.741365, 1.272903}, + std::vector{27.700444, 21.210460, 8.945777, 7.285798, + 4.067033, 3.010777, 1.741365, 1.272903}, std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{{0.0011645}, - {0.0055366}, - {0.1802289}, - {0.1591255}, - {0.4583858}, - {0.1917747}, - {0.1924941}, - {0.0237763}}, + std::vector{ + 0.0008468, -0.0077985, 0.6943284, 0.3405675, 0.0288044, + 0.0017302, -0.0064270, -0.0001853, -0.0000383, -0.0000152, + -0.0000018, 0.0000001, 0.0003173, -0.0012173, 0.0024285, + 0.4356965, 0.5270238, 0.1113997, 0.0125458, -0.0013115, + 0.0011886, -0.0000017, 0.0011645, 0.0055366, 0.1802289, + 0.1591255, 0.4583858, 0.1917747, 0.1924941, 0.0237763, + -0.0002316, 0.0001291, -0.4364068, -0.2952454, -0.4217387, + 0.3763935, 1.1248907, 0.2298157, 0.0081142, 0.0011001, + 0.0003541, 0.0000065, -0.0002452, 0.0009251, 0.0074957, + -0.1924747, -0.3419074, -0.1616307, 0.5693056, 0.3815658, + 0.3477180, 0.0007246, -0.0000355, 0.0015642, 0.1537632, + 0.1119098, 0.1199788, -0.2000861, -0.3734866, -0.2541269, + 0.3839052, 0.6477049, 0.2069560, 0.0006164}, std::vector{5}, std::vector{5})})}, {30, SlaterTypeAtom( @@ -1374,54 +1426,70 @@ static const std::map k99l_cation{ 1.107245, 1.106078}, std::vector{2, 3, 3, 1, 3, 4, 3, 4, 2, 3, 4, 3}, - std::vector>{ - {0.0401607, -0.0124351, 0.0027616, -0.0005329}, - {0.0535646, -0.0154241, 0.0031872, -0.0006583}, - {0.1053009, -0.0371941, 0.0091482, -0.0016591}, - {0.8376894, -0.2586573, 0.0975879, -0.0225353}, - {0.0075995, 0.3422737, -0.1653311, 0.0393528}, - {-0.0004764, 0.3342921, -0.1370100, 0.0321109}, - {0.0002294, 0.4271521, -0.4714750, 0.1235116}, - {0.0000747, -0.0064731, -0.2009711, 0.0386465}, - {-0.0001551, 0.0153186, 1.4344400, -0.4044626}, - {-0.0000087, 0.0002046, 0.0019475, 0.5663940}, - {-0.0000072, 0.0001739, 0.0004520, -0.1282232}, - {0.0000133, -0.0003214, -0.0009017, 0.6238430}}, + std::vector{ + 0.0401607, 0.0535646, 0.1053009, 0.8376894, 0.0075995, + -0.0004764, 0.0002294, 0.0000747, -0.0001551, -0.0000087, + -0.0000072, 0.0000133, 0.0003053, -0.0011084, 0.0025926, + 0.4395912, 0.5272539, 0.1073302, 0.0110555, -0.0009628, + 0.0009560, -0.0000058, 0.0011930, 0.0056798, 0.1987342, + 0.1730295, 0.4799928, 0.1915054, 0.1394555, 0.0005976, + -0.0124351, -0.0154241, -0.0371941, -0.2586573, 0.3422737, + 0.3342921, 0.4271521, -0.0064731, 0.0153186, 0.0002046, + 0.0001739, -0.0003214, -0.0002517, 0.0009351, 0.0075534, + -0.1973864, -0.3500021, -0.1608848, 0.6182304, 0.4012290, + 0.2856661, 0.0005108, 0.0027616, 0.0031872, 0.0091482, + 0.0975879, -0.1653311, -0.1370100, -0.4714750, -0.2009711, + 1.4344400, 0.0019475, 0.0004520, -0.0009017, -0.0005329, + -0.0006583, -0.0016591, -0.0225353, 0.0393528, 0.0321109, + 0.1235116, 0.0386465, -0.4044626, 0.5663940, -0.1282232, + 0.6238430}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), SlaterTypeAtomicShell( 1, std::vector{56.718520, 44.589775, 23.080841, 18.783225, 15.170932, 12.348433, 5.638567, 4.583586, - 2.907812, - 1.106078}, + 2.907812, 1.106078}, std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, - std::vector>{ - {0.0003053, -0.0002517}, - {-0.0011084, 0.0009351}, - {0.0025926, 0.0075534}, - {0.4395912, -0.1973864}, - {0.5272539, -0.3500021}, - {0.1073302, -0.1608848}, - {0.0110555, 0.6182304}, - {-0.0009628, 0.4012290}, - {0.0009560, 0.2856661}, - {-0.0000058, 0.0005108}}, + std::vector{ + 0.0401607, 0.0535646, 0.1053009, 0.8376894, 0.0075995, + -0.0004764, 0.0002294, 0.0000747, -0.0001551, -0.0000087, + -0.0000072, 0.0000133, 0.0003053, -0.0011084, 0.0025926, + 0.4395912, 0.5272539, 0.1073302, 0.0110555, -0.0009628, + 0.0009560, -0.0000058, 0.0011930, 0.0056798, 0.1987342, + 0.1730295, 0.4799928, 0.1915054, 0.1394555, 0.0005976, + -0.0124351, -0.0154241, -0.0371941, -0.2586573, 0.3422737, + 0.3342921, 0.4271521, -0.0064731, 0.0153186, 0.0002046, + 0.0001739, -0.0003214, -0.0002517, 0.0009351, 0.0075534, + -0.1973864, -0.3500021, -0.1608848, 0.6182304, 0.4012290, + 0.2856661, 0.0005108, 0.0027616, 0.0031872, 0.0091482, + 0.0975879, -0.1653311, -0.1370100, -0.4714750, -0.2009711, + 1.4344400, 0.0019475, 0.0004520, -0.0009017, -0.0005329, + -0.0006583, -0.0016591, -0.0225353, 0.0393528, 0.0321109, + 0.1235116, 0.0386465, -0.4044626, 0.5663940, -0.1282232, + 0.6238430}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, - std::vector{ - 28.846191, - 22.109077, 9.273020, 7.528954, 4.190940, 3.116856, - 1.852033, 1.106078}, + std::vector{28.846191, 22.109077, 9.273020, 7.528954, + 4.190940, 3.116856, 1.852033, 1.106078}, std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{{0.0011930}, - {0.0056798}, - {0.1987342}, - {0.1730295}, - {0.4799928}, - {0.1915054}, - {0.1394555}, - {0.0005976}}, + std::vector{ + 0.0401607, 0.0535646, 0.1053009, 0.8376894, 0.0075995, + -0.0004764, 0.0002294, 0.0000747, -0.0001551, -0.0000087, + -0.0000072, 0.0000133, 0.0003053, -0.0011084, 0.0025926, + 0.4395912, 0.5272539, 0.1073302, 0.0110555, -0.0009628, + 0.0009560, -0.0000058, 0.0011930, 0.0056798, 0.1987342, + 0.1730295, 0.4799928, 0.1915054, 0.1394555, 0.0005976, + -0.0124351, -0.0154241, -0.0371941, -0.2586573, 0.3422737, + 0.3342921, 0.4271521, -0.0064731, 0.0153186, 0.0002046, + 0.0001739, -0.0003214, -0.0002517, 0.0009351, 0.0075534, + -0.1973864, -0.3500021, -0.1608848, 0.6182304, 0.4012290, + 0.2856661, 0.0005108, 0.0027616, 0.0031872, 0.0091482, + 0.0975879, -0.1653311, -0.1370100, -0.4714750, -0.2009711, + 1.4344400, 0.0019475, 0.0004520, -0.0009017, -0.0005329, + -0.0006583, -0.0016591, -0.0225353, 0.0393528, 0.0321109, + 0.1235116, 0.0386465, -0.4044626, 0.5663940, -0.1282232, + 0.6238430}, std::vector{5}, std::vector{5})})}, {31, SlaterTypeAtom( @@ -1441,54 +1509,70 @@ static const std::map k99l_cation{ 1.226425, 1.173091}, std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, - std::vector>{ - {0.0361110, -0.0111878, 0.0042686, -0.0011289}, - {0.0483131, -0.0141601, 0.0052733, -0.0014544}, - {0.0974941, -0.0328174, 0.0137263, -0.0034416}, - {0.8504654, -0.2635809, 0.1005355, -0.0249656}, - {0.0088048, 0.1509324, -0.0673400, 0.0158204}, - {0.0007574, -0.6084540, 0.2053214, -0.0496686}, - {-0.0009580, 1.4978661, -0.7155045, 0.1795366}, - {-0.0000809, 0.0117727, 0.5315133, -0.1798279}, - {0.0000167, -0.0014358, 0.6138889, -0.2078280}, - {-0.0000091, 0.0006739, 0.0490963, -0.1981349}, - {0.0000026, -0.0001311, -0.0013110, 1.1426637}, - {-0.0000013, 0.0000649, 0.0005851, 0.0353537}}, + std::vector{ + 0.0361110, 0.0483131, 0.0974941, 0.8504654, 0.0088048, + 0.0007574, -0.0009580, -0.0000809, 0.0000167, -0.0000091, + 0.0000026, -0.0000013, 0.0003180, -0.0011125, 0.0018940, + 0.4380129, 0.5255413, 0.1095861, 0.0125567, -0.0011714, + 0.0009135, -0.0000166, 0.0012110, 0.0058046, 0.2166264, + 0.1810669, 0.4945447, 0.1750008, 0.0978471, 0.0003371, + -0.0111878, -0.0141601, -0.0328174, -0.2635809, 0.1509324, + -0.6084540, 1.4978661, 0.0117727, -0.0014358, 0.0006739, + -0.0001311, 0.0000649, -0.0002384, 0.0009019, 0.0070895, + -0.2002867, -0.3531502, -0.1649863, 0.6228785, 0.4563620, + 0.2332295, 0.0004673, 0.0042686, 0.0052733, 0.0137263, + 0.1005355, -0.0673400, 0.2053214, -0.7155045, 0.5315133, + 0.6138889, 0.0490963, -0.0013110, 0.0005851, -0.0011289, + -0.0014544, -0.0034416, -0.0249656, 0.0158204, -0.0496686, + 0.1795366, -0.1798279, -0.2078280, -0.1981349, 1.1426637, + 0.0353537}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{58.092383, 45.925977, 24.082133, 19.494780, 15.815270, 12.915989, 5.949298, 4.802193, - 3.013120, - 1.173091}, + 3.013120, 1.173091}, std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, - std::vector>{ - {0.0003180, -0.0002384}, - {-0.0011125, 0.0009019}, - {0.0018940, 0.0070895}, - {0.4380129, -0.2002867}, - {0.5255413, -0.3531502}, - {0.1095861, -0.1649863}, - {0.0125567, 0.6228785}, - {-0.0011714, 0.4563620}, - {0.0009135, 0.2332295}, - {-0.0000166, 0.0004673}}, + std::vector{ + 0.0361110, 0.0483131, 0.0974941, 0.8504654, 0.0088048, + 0.0007574, -0.0009580, -0.0000809, 0.0000167, -0.0000091, + 0.0000026, -0.0000013, 0.0003180, -0.0011125, 0.0018940, + 0.4380129, 0.5255413, 0.1095861, 0.0125567, -0.0011714, + 0.0009135, -0.0000166, 0.0012110, 0.0058046, 0.2166264, + 0.1810669, 0.4945447, 0.1750008, 0.0978471, 0.0003371, + -0.0111878, -0.0141601, -0.0328174, -0.2635809, 0.1509324, + -0.6084540, 1.4978661, 0.0117727, -0.0014358, 0.0006739, + -0.0001311, 0.0000649, -0.0002384, 0.0009019, 0.0070895, + -0.2002867, -0.3531502, -0.1649863, 0.6228785, 0.4563620, + 0.2332295, 0.0004673, 0.0042686, 0.0052733, 0.0137263, + 0.1005355, -0.0673400, 0.2053214, -0.7155045, 0.5315133, + 0.6138889, 0.0490963, -0.0013110, 0.0005851, -0.0011289, + -0.0014544, -0.0034416, -0.0249656, 0.0158204, -0.0496686, + 0.1795366, -0.1798279, -0.2078280, -0.1981349, 1.1426637, + 0.0353537}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, - std::vector{ - 30.050487, - 23.020612, 9.585062, 7.768024, 4.351325, 3.272083, - 2.044860, 1.173091}, + std::vector{30.050487, 23.020612, 9.585062, 7.768024, + 4.351325, 3.272083, 2.044860, 1.173091}, std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{{0.0012110}, - {0.0058046}, - {0.2166264}, - {0.1810669}, - {0.4945447}, - {0.1750008}, - {0.0978471}, - {0.0003371}}, + std::vector{ + 0.0361110, 0.0483131, 0.0974941, 0.8504654, 0.0088048, + 0.0007574, -0.0009580, -0.0000809, 0.0000167, -0.0000091, + 0.0000026, -0.0000013, 0.0003180, -0.0011125, 0.0018940, + 0.4380129, 0.5255413, 0.1095861, 0.0125567, -0.0011714, + 0.0009135, -0.0000166, 0.0012110, 0.0058046, 0.2166264, + 0.1810669, 0.4945447, 0.1750008, 0.0978471, 0.0003371, + -0.0111878, -0.0141601, -0.0328174, -0.2635809, 0.1509324, + -0.6084540, 1.4978661, 0.0117727, -0.0014358, 0.0006739, + -0.0001311, 0.0000649, -0.0002384, 0.0009019, 0.0070895, + -0.2002867, -0.3531502, -0.1649863, 0.6228785, 0.4563620, + 0.2332295, 0.0004673, 0.0042686, 0.0052733, 0.0137263, + 0.1005355, -0.0673400, 0.2053214, -0.7155045, 0.5315133, + 0.6138889, 0.0490963, -0.0013110, 0.0005851, -0.0011289, + -0.0014544, -0.0034416, -0.0249656, 0.0158204, -0.0496686, + 0.1795366, -0.1798279, -0.2078280, -0.1981349, 1.1426637, + 0.0353537}, std::vector{5}, std::vector{5})})}, {32, SlaterTypeAtom( @@ -1508,57 +1592,76 @@ static const std::map k99l_cation{ 1.367639, 1.062566}, std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, - std::vector>{ - {0.0338728, -0.0105318, 0.0040614, -0.0011861}, - {0.0455735, -0.0133716, 0.0050184, -0.0015145}, - {0.0946232, -0.0323635, 0.0137474, -0.0038561}, - {0.8563626, -0.2663158, 0.1026459, -0.0277350}, - {0.0094009, 0.1448229, -0.0655693, 0.0168392}, - {0.0010277, -0.6057028, 0.2054160, -0.0530246}, - {-0.0013253, 1.5006896, -0.7238517, 0.1965087}, - {-0.0000882, 0.0129623, 0.4950984, -0.1915558}, - {0.0000251, -0.0020415, 0.6280730, -0.2022455}, - {-0.0000122, 0.0008293, 0.0704931, -0.2592230}, - {0.0000020, -0.0000819, -0.0001046, 1.1974781}, - {-0.0000007, 0.0000257, 0.0000935, 0.0105930}}, + std::vector{ + 0.0338728, 0.0455735, 0.0946232, 0.8563626, 0.0094009, + 0.0010277, -0.0013253, -0.0000882, 0.0000251, -0.0000122, + 0.0000020, -0.0000007, -0.0071455, -0.0159527, 0.3504787, + 0.4317270, 0.3045145, 0.0253140, -0.0031426, 0.0011554, + -0.0002723, -0.0000506, 0.0000895, 0.0012432, 0.0059034, + 0.2335686, 0.1913422, 0.5112354, 0.1607867, 0.0537465, + 0.0000082, -0.0105318, -0.0133716, -0.0323635, -0.2663158, + 0.1448229, -0.6057028, 1.5006896, 0.0129623, -0.0020415, + 0.0008293, -0.0000819, 0.0000257, 0.0044105, 0.0096813, + -0.1646899, -0.1920360, -0.2930492, 0.4248728, 0.6474510, + 0.1938902, 0.0226990, -0.0000404, 0.0005565, 0.0040614, + 0.0050184, 0.0137474, 0.1026459, -0.0655693, 0.2054160, + -0.7238517, 0.4950984, 0.6280730, 0.0704931, -0.0001046, + 0.0000935, -0.0010881, -0.0023969, 0.0383415, 0.0433376, + 0.0749122, -0.1285215, -0.1896157, -0.0992463, -0.1374114, + -0.0608055, 1.2118664, -0.0011861, -0.0015145, -0.0038561, + -0.0277350, 0.0168392, -0.0530246, 0.1965087, -0.1915558, + -0.2022455, -0.2592230, 1.1974781, 0.0105930}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{48.105192, 39.206452, 23.258904, 18.357385, 13.225281, 6.763236, 5.752439, 4.709079, - 2.903905, - 1.082624, - 1.062566}, + 2.903905, 1.082624, 1.062566}, std::vector{2, 3, 2, 3, 3, 2, 3, 4, 3, 3, 2}, - std::vector>{ - {-0.0071455, 0.0044105, -0.0010881}, - {-0.0159527, 0.0096813, -0.0023969}, - {0.3504787, -0.1646899, 0.0383415}, - {0.4317270, -0.1920360, 0.0433376}, - {0.3045145, -0.2930492, 0.0749122}, - {0.0253140, 0.4248728, -0.1285215}, - {-0.0031426, 0.6474510, -0.1896157}, - {0.0011554, 0.1938902, -0.0992463}, - {-0.0002723, 0.0226990, -0.1374114}, - {-0.0000506, -0.0000404, -0.0608055}, - {0.0000895, 0.0005565, 1.2118664}}, + std::vector{ + 0.0338728, 0.0455735, 0.0946232, 0.8563626, 0.0094009, + 0.0010277, -0.0013253, -0.0000882, 0.0000251, -0.0000122, + 0.0000020, -0.0000007, -0.0071455, -0.0159527, 0.3504787, + 0.4317270, 0.3045145, 0.0253140, -0.0031426, 0.0011554, + -0.0002723, -0.0000506, 0.0000895, 0.0012432, 0.0059034, + 0.2335686, 0.1913422, 0.5112354, 0.1607867, 0.0537465, + 0.0000082, -0.0105318, -0.0133716, -0.0323635, -0.2663158, + 0.1448229, -0.6057028, 1.5006896, 0.0129623, -0.0020415, + 0.0008293, -0.0000819, 0.0000257, 0.0044105, 0.0096813, + -0.1646899, -0.1920360, -0.2930492, 0.4248728, 0.6474510, + 0.1938902, 0.0226990, -0.0000404, 0.0005565, 0.0040614, + 0.0050184, 0.0137474, 0.1026459, -0.0655693, 0.2054160, + -0.7238517, 0.4950984, 0.6280730, 0.0704931, -0.0001046, + 0.0000935, -0.0010881, -0.0023969, 0.0383415, 0.0433376, + 0.0749122, -0.1285215, -0.1896157, -0.0992463, -0.1374114, + -0.0608055, 1.2118664, -0.0011861, -0.0015145, -0.0038561, + -0.0277350, 0.0168392, -0.0530246, 0.1965087, -0.1915558, + -0.2022455, -0.2592230, 1.1974781, 0.0105930}, std::vector{3, 3, 1}, std::vector{3, 3, 0}), SlaterTypeAtomicShell( 2, - std::vector{ - 31.101705, - 23.869970, 9.908675, 8.007041, 4.489476, 3.394937, - 2.150520, 1.062566}, + std::vector{31.101705, 23.869970, 9.908675, 8.007041, + 4.489476, 3.394937, 2.150520, 1.062566}, std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{ - {0.0012432}, - {0.0059034}, - {0.2335686}, - {0.1913422}, - {0.5112354}, - {0.1607867}, - {0.0537465}, - {0.0000082}}, + std::vector{ + 0.0338728, 0.0455735, 0.0946232, 0.8563626, 0.0094009, + 0.0010277, -0.0013253, -0.0000882, 0.0000251, -0.0000122, + 0.0000020, -0.0000007, -0.0071455, -0.0159527, 0.3504787, + 0.4317270, 0.3045145, 0.0253140, -0.0031426, 0.0011554, + -0.0002723, -0.0000506, 0.0000895, 0.0012432, 0.0059034, + 0.2335686, 0.1913422, 0.5112354, 0.1607867, 0.0537465, + 0.0000082, -0.0105318, -0.0133716, -0.0323635, -0.2663158, + 0.1448229, -0.6057028, 1.5006896, 0.0129623, -0.0020415, + 0.0008293, -0.0000819, 0.0000257, 0.0044105, 0.0096813, + -0.1646899, -0.1920360, -0.2930492, 0.4248728, 0.6474510, + 0.1938902, 0.0226990, -0.0000404, 0.0005565, 0.0040614, + 0.0050184, 0.0137474, 0.1026459, -0.0655693, 0.2054160, + -0.7238517, 0.4950984, 0.6280730, 0.0704931, -0.0001046, + 0.0000935, -0.0010881, -0.0023969, 0.0383415, 0.0433376, + 0.0749122, -0.1285215, -0.1896157, -0.0992463, -0.1374114, + -0.0608055, 1.2118664, -0.0011861, -0.0015145, -0.0038561, + -0.0277350, 0.0168392, -0.0530246, 0.1965087, -0.1915558, + -0.2022455, -0.2592230, 1.1974781, 0.0105930}, std::vector{5}, std::vector{5})})}, {33, SlaterTypeAtom( @@ -1578,56 +1681,76 @@ static const std::map k99l_cation{ 1.510080, 1.160525}, std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, - std::vector>{ - {0.0318769, -0.0099435, 0.0038758, -0.0012238}, - {0.0431382, -0.0126878, 0.0048014, -0.0015489}, - {0.0919660, -0.0317799, 0.0137016, -0.0042192}, - {0.8616716, -0.2688267, 0.1047067, -0.0301507}, - {0.0099717, 0.1393847, -0.0640536, 0.0176691}, - {0.0013077, -0.6002070, 0.2042364, -0.0549256}, - {-0.0017082, 1.4998868, -0.7305630, 0.2101857}, - {-0.0000966, 0.0145794, 0.4465399, -0.1958674}, - {0.0000352, -0.0029312, 0.6404036, -0.1834757}, - {-0.0000165, 0.0010880, 0.1061444, -0.3277488}, - {0.0000025, -0.0000968, 0.0005392, 1.2201109}, - {-0.0000007, 0.0000267, -0.0000095, 0.0142554}}, + std::vector{ + 0.0318769, 0.0431382, 0.0919660, 0.8616716, 0.0099717, + 0.0013077, -0.0017082, -0.0000966, 0.0000352, -0.0000165, + 0.0000025, -0.0000007, -0.0062944, -0.0142165, 0.3461308, + 0.4181209, 0.3116139, 0.0336384, -0.0046123, 0.0018872, + -0.0006076, -0.0001012, 0.0001653, 0.0012433, 0.0059792, + 0.2488856, 0.1965482, 0.5260243, 0.1448670, 0.0226817, + -0.0001195, -0.0099435, -0.0126878, -0.0317799, -0.2688267, + 0.1393847, -0.6002070, 1.4998868, 0.0145794, -0.0029312, + 0.0010880, -0.0000968, 0.0000267, 0.0041245, 0.0091847, + -0.1654166, -0.1857325, -0.2975515, 0.3726489, 0.6721012, + 0.1998072, 0.0413126, 0.0002096, 0.0003082, 0.0038758, + 0.0048014, 0.0137016, 0.1047067, -0.0640536, 0.2042364, + -0.7305630, 0.4465399, 0.6404036, 0.1061444, 0.0005392, + -0.0000095, -0.0011339, -0.0025319, 0.0425792, 0.0461048, + 0.0845920, -0.1294308, -0.2124741, -0.0962099, -0.1760212, + -0.1942612, 1.3575238, -0.0012238, -0.0015489, -0.0042192, + -0.0301507, 0.0176691, -0.0549256, 0.2101857, -0.1958674, + -0.1834757, -0.3277488, 1.2201109, 0.0142554}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{50.112148, 40.770702, 24.029652, 19.126299, 13.878221, 7.349770, 6.171504, 5.149749, - 3.373262, - 1.219263, - 1.160525}, + 3.373262, 1.219263, 1.160525}, std::vector{2, 3, 2, 3, 3, 2, 3, 4, 3, 3, 2}, - std::vector>{ - {-0.0062944, 0.0041245, -0.0011339}, - {-0.0142165, 0.0091847, -0.0025319}, - {0.3461308, -0.1654166, 0.0425792}, - {0.4181209, -0.1857325, 0.0461048}, - {0.3116139, -0.2975515, 0.0845920}, - {0.0336384, 0.3726489, -0.1294308}, - {-0.0046123, 0.6721012, -0.2124741}, - {0.0018872, 0.1998072, -0.0962099}, - {-0.0006076, 0.0413126, -0.1760212}, - {-0.0001012, 0.0002096, -0.1942612}, - {0.0001653, 0.0003082, 1.3575238}}, + std::vector{ + 0.0318769, 0.0431382, 0.0919660, 0.8616716, 0.0099717, + 0.0013077, -0.0017082, -0.0000966, 0.0000352, -0.0000165, + 0.0000025, -0.0000007, -0.0062944, -0.0142165, 0.3461308, + 0.4181209, 0.3116139, 0.0336384, -0.0046123, 0.0018872, + -0.0006076, -0.0001012, 0.0001653, 0.0012433, 0.0059792, + 0.2488856, 0.1965482, 0.5260243, 0.1448670, 0.0226817, + -0.0001195, -0.0099435, -0.0126878, -0.0317799, -0.2688267, + 0.1393847, -0.6002070, 1.4998868, 0.0145794, -0.0029312, + 0.0010880, -0.0000968, 0.0000267, 0.0041245, 0.0091847, + -0.1654166, -0.1857325, -0.2975515, 0.3726489, 0.6721012, + 0.1998072, 0.0413126, 0.0002096, 0.0003082, 0.0038758, + 0.0048014, 0.0137016, 0.1047067, -0.0640536, 0.2042364, + -0.7305630, 0.4465399, 0.6404036, 0.1061444, 0.0005392, + -0.0000095, -0.0011339, -0.0025319, 0.0425792, 0.0461048, + 0.0845920, -0.1294308, -0.2124741, -0.0962099, -0.1760212, + -0.1942612, 1.3575238, -0.0012238, -0.0015489, -0.0042192, + -0.0301507, 0.0176691, -0.0549256, 0.2101857, -0.1958674, + -0.1834757, -0.3277488, 1.2201109, 0.0142554}, std::vector{3, 3, 2}, std::vector{3, 3, 0}), SlaterTypeAtomicShell( 2, - std::vector{32.338729, 24.790487, - 10.232415, 8.255651, 4.658280, 3.508330, - 2.126255, - 1.160525}, + std::vector{32.338729, 24.790487, 10.232415, 8.255651, + 4.658280, 3.508330, 2.126255, 1.160525}, std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{{0.0012433}, - {0.0059792}, - {0.2488856}, - {0.1965482}, - {0.5260243}, - {0.1448670}, - {0.0226817}, - {-0.0001195}}, + std::vector{ + 0.0318769, 0.0431382, 0.0919660, 0.8616716, 0.0099717, + 0.0013077, -0.0017082, -0.0000966, 0.0000352, -0.0000165, + 0.0000025, -0.0000007, -0.0062944, -0.0142165, 0.3461308, + 0.4181209, 0.3116139, 0.0336384, -0.0046123, 0.0018872, + -0.0006076, -0.0001012, 0.0001653, 0.0012433, 0.0059792, + 0.2488856, 0.1965482, 0.5260243, 0.1448670, 0.0226817, + -0.0001195, -0.0099435, -0.0126878, -0.0317799, -0.2688267, + 0.1393847, -0.6002070, 1.4998868, 0.0145794, -0.0029312, + 0.0010880, -0.0000968, 0.0000267, 0.0041245, 0.0091847, + -0.1654166, -0.1857325, -0.2975515, 0.3726489, 0.6721012, + 0.1998072, 0.0413126, 0.0002096, 0.0003082, 0.0038758, + 0.0048014, 0.0137016, 0.1047067, -0.0640536, 0.2042364, + -0.7305630, 0.4465399, 0.6404036, 0.1061444, 0.0005392, + -0.0000095, -0.0011339, -0.0025319, 0.0425792, 0.0461048, + 0.0845920, -0.1294308, -0.2124741, -0.0962099, -0.1760212, + -0.1942612, 1.3575238, -0.0012238, -0.0015489, -0.0042192, + -0.0301507, 0.0176691, -0.0549256, 0.2101857, -0.1958674, + -0.1834757, -0.3277488, 1.2201109, 0.0142554}, std::vector{5}, std::vector{5})})}, {34, SlaterTypeAtom( @@ -1647,56 +1770,76 @@ static const std::map k99l_cation{ 1.645411, 1.254113}, std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, - std::vector>{ - {0.0294886, -0.0092274, 0.0036336, -0.0012246}, - {0.0403444, -0.0119081, 0.0045574, -0.0015533}, - {0.0894335, -0.0309538, 0.0134410, -0.0044756}, - {0.8673363, -0.2714113, 0.1068069, -0.0323426}, - {0.0109127, 0.1359108, -0.0630390, 0.0184134}, - {0.0019235, -0.5958107, 0.2046381, -0.0566440}, - {-0.0025526, 1.4979871, -0.7385055, 0.2224561}, - {-0.0001148, 0.0157863, 0.3832245, -0.1915327}, - {0.0000556, -0.0033847, 0.6571684, -0.1642356}, - {-0.0000245, 0.0011473, 0.1528048, -0.3969999}, - {0.0000036, -0.0001014, 0.0012177, 1.2400194}, - {-0.0000010, 0.0000239, -0.0001026, 0.0165309}}, + std::vector{ + 0.0294886, 0.0403444, 0.0894335, 0.8673363, 0.0109127, + 0.0019235, -0.0025526, -0.0001148, 0.0000556, -0.0000245, + 0.0000036, -0.0000010, -0.0066788, -0.0146156, 0.3490263, + 0.4255058, 0.3045709, 0.0296043, -0.0030929, 0.0015606, + -0.0006254, -0.0000733, 0.0001187, 0.0012980, 0.0060971, + 0.2649436, 0.2015003, 0.5280554, 0.1202120, 0.0137631, + 0.0001282, -0.0092274, -0.0119081, -0.0309538, -0.2714113, + 0.1359108, -0.5958107, 1.4979871, 0.0157863, -0.0033847, + 0.0011473, -0.0001014, 0.0000239, 0.0043265, 0.0093117, + -0.1699996, -0.1959305, -0.3048252, 0.3968056, 0.7050527, + 0.1563336, 0.0361537, -0.0007234, 0.0015739, 0.0036336, + 0.0045574, 0.0134410, 0.1068069, -0.0630390, 0.2046381, + -0.7385055, 0.3832245, 0.6571684, 0.1528048, 0.0012177, + -0.0001026, -0.0012880, -0.0027829, 0.0472054, 0.0524476, + 0.0943158, -0.1508313, -0.2437728, -0.1027898, -0.1741987, + -0.3120666, 1.4884451, -0.0012246, -0.0015533, -0.0044756, + -0.0323426, 0.0184134, -0.0566440, 0.2224561, -0.1915327, + -0.1642356, -0.3969999, 1.2400194, 0.0165309}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{51.128102, 41.788098, 24.775858, 19.694914, 14.273209, 7.647620, 6.289116, 5.258312, - 3.668718, - 1.334716, - 1.254113}, + 3.668718, 1.334716, 1.254113}, std::vector{2, 3, 2, 3, 3, 2, 3, 4, 3, 3, 2}, - std::vector>{ - {-0.0066788, 0.0043265, -0.0012880}, - {-0.0146156, 0.0093117, -0.0027829}, - {0.3490263, -0.1699996, 0.0472054}, - {0.4255058, -0.1959305, 0.0524476}, - {0.3045709, -0.3048252, 0.0943158}, - {0.0296043, 0.3968056, -0.1508313}, - {-0.0030929, 0.7050527, -0.2437728}, - {0.0015606, 0.1563336, -0.1027898}, - {-0.0006254, 0.0361537, -0.1741987}, - {-0.0000733, -0.0007234, -0.3120666}, - {0.0001187, 0.0015739, 1.4884451}}, + std::vector{ + 0.0294886, 0.0403444, 0.0894335, 0.8673363, 0.0109127, + 0.0019235, -0.0025526, -0.0001148, 0.0000556, -0.0000245, + 0.0000036, -0.0000010, -0.0066788, -0.0146156, 0.3490263, + 0.4255058, 0.3045709, 0.0296043, -0.0030929, 0.0015606, + -0.0006254, -0.0000733, 0.0001187, 0.0012980, 0.0060971, + 0.2649436, 0.2015003, 0.5280554, 0.1202120, 0.0137631, + 0.0001282, -0.0092274, -0.0119081, -0.0309538, -0.2714113, + 0.1359108, -0.5958107, 1.4979871, 0.0157863, -0.0033847, + 0.0011473, -0.0001014, 0.0000239, 0.0043265, 0.0093117, + -0.1699996, -0.1959305, -0.3048252, 0.3968056, 0.7050527, + 0.1563336, 0.0361537, -0.0007234, 0.0015739, 0.0036336, + 0.0045574, 0.0134410, 0.1068069, -0.0630390, 0.2046381, + -0.7385055, 0.3832245, 0.6571684, 0.1528048, 0.0012177, + -0.0001026, -0.0012880, -0.0027829, 0.0472054, 0.0524476, + 0.0943158, -0.1508313, -0.2437728, -0.1027898, -0.1741987, + -0.3120666, 1.4884451, -0.0012246, -0.0015533, -0.0044756, + -0.0323426, 0.0184134, -0.0566440, 0.2224561, -0.1915327, + -0.1642356, -0.3969999, 1.2400194, 0.0165309}, std::vector{3, 3, 3}, std::vector{3, 3, 0}), SlaterTypeAtomicShell( 2, - std::vector{33.211161, 25.555288, - 10.535250, 8.471194, 4.847360, 3.668504, - 2.235460, - 1.254113}, + std::vector{33.211161, 25.555288, 10.535250, 8.471194, + 4.847360, 3.668504, 2.235460, 1.254113}, std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{{0.0012980}, - {0.0060971}, - {0.2649436}, - {0.2015003}, - {0.5280554}, - {0.1202120}, - {0.0137631}, - {0.0001282}}, + std::vector{ + 0.0294886, 0.0403444, 0.0894335, 0.8673363, 0.0109127, + 0.0019235, -0.0025526, -0.0001148, 0.0000556, -0.0000245, + 0.0000036, -0.0000010, -0.0066788, -0.0146156, 0.3490263, + 0.4255058, 0.3045709, 0.0296043, -0.0030929, 0.0015606, + -0.0006254, -0.0000733, 0.0001187, 0.0012980, 0.0060971, + 0.2649436, 0.2015003, 0.5280554, 0.1202120, 0.0137631, + 0.0001282, -0.0092274, -0.0119081, -0.0309538, -0.2714113, + 0.1359108, -0.5958107, 1.4979871, 0.0157863, -0.0033847, + 0.0011473, -0.0001014, 0.0000239, 0.0043265, 0.0093117, + -0.1699996, -0.1959305, -0.3048252, 0.3968056, 0.7050527, + 0.1563336, 0.0361537, -0.0007234, 0.0015739, 0.0036336, + 0.0045574, 0.0134410, 0.1068069, -0.0630390, 0.2046381, + -0.7385055, 0.3832245, 0.6571684, 0.1528048, 0.0012177, + -0.0001026, -0.0012880, -0.0027829, 0.0472054, 0.0524476, + 0.0943158, -0.1508313, -0.2437728, -0.1027898, -0.1741987, + -0.3120666, 1.4884451, -0.0012246, -0.0015533, -0.0044756, + -0.0323426, 0.0184134, -0.0566440, 0.2224561, -0.1915327, + -0.1642356, -0.3969999, 1.2400194, 0.0165309}, std::vector{5}, std::vector{5})})}, {35, SlaterTypeAtom( @@ -1716,56 +1859,76 @@ static const std::map k99l_cation{ 1.777871, 1.294513}, std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, - std::vector>{ - {0.0284514, -0.0089293, 0.0035506, -0.0012681}, - {0.0388811, -0.0114683, 0.0044332, -0.0015722}, - {0.0865955, -0.0306397, 0.0134741, -0.0048615}, - {0.8714492, -0.2734770, 0.1086981, -0.0343696}, - {0.0109695, 0.1295447, -0.0608860, 0.0189184}, - {0.0017623, -0.5897437, 0.2036528, -0.0567483}, - {-0.0023266, 1.4975680, -0.7445358, 0.2325419}, - {-0.0001175, 0.0181583, 0.3091277, -0.1866279}, - {0.0000556, -0.0045596, 0.6642492, -0.1282985}, - {-0.0000222, 0.0013261, 0.2179823, -0.4781425}, - {0.0000033, -0.0001139, 0.0019710, 1.2594980}, - {-0.0000008, 0.0000221, -0.0001773, 0.0167008}}, + std::vector{ + 0.0284514, 0.0388811, 0.0865955, 0.8714492, 0.0109695, + 0.0017623, -0.0023266, -0.0001175, 0.0000556, -0.0000222, + 0.0000033, -0.0000008, -0.0070112, -0.0152546, 0.3456798, + 0.4334995, 0.3002518, 0.0276910, 0.0001093, 0.0002758, + -0.0001007, -0.0000646, 0.0001281, 0.0013031, 0.0061606, + 0.2787546, 0.2050742, 0.5248900, 0.1031747, 0.0083185, + -0.0000042, -0.0089293, -0.0114683, -0.0306397, -0.2734770, + 0.1295447, -0.5897437, 1.4975680, 0.0181583, -0.0045596, + 0.0013261, -0.0001139, 0.0000221, -0.0045240, -0.0097033, + 0.1732765, 0.2079504, 0.3194869, -0.3779156, -0.7849565, + -0.1536839, -0.0081695, -0.0037504, 0.0077846, 0.0035506, + 0.0044332, 0.0134741, 0.1086981, -0.0608860, 0.2036528, + -0.7445358, 0.3091277, 0.6642492, 0.2179823, 0.0019710, + -0.0001773, -0.0013741, -0.0029436, 0.0505046, 0.0594017, + 0.1032941, -0.1447437, -0.3070457, -0.1866541, 0.1181508, + -0.2553266, 1.2729773, -0.0012681, -0.0015722, -0.0048615, + -0.0343696, 0.0189184, -0.0567483, 0.2325419, -0.1866279, + -0.1282985, -0.4781425, 1.2594980, 0.0167008}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{53.152376, 43.442647, 25.742380, 20.365726, 14.707322, 8.473316, 6.551399, 5.251324, - 2.261388, - 1.369469, - 1.294513}, + 2.261388, 1.369469, 1.294513}, std::vector{2, 3, 2, 3, 3, 2, 3, 4, 3, 3, 2}, - std::vector>{ - {-0.0070112, -0.0045240, -0.0013741}, - {-0.0152546, -0.0097033, -0.0029436}, - {0.3456798, 0.1732765, 0.0505046}, - {0.4334995, 0.2079504, 0.0594017}, - {0.3002518, 0.3194869, 0.1032941}, - {0.0276910, -0.3779156, -0.1447437}, - {0.0001093, -0.7849565, -0.3070457}, - {0.0002758, -0.1536839, -0.1866541}, - {-0.0001007, -0.0081695, 0.1181508}, - {-0.0000646, -0.0037504, -0.2553266}, - {0.0001281, 0.0077846, 1.2729773}}, + std::vector{ + 0.0284514, 0.0388811, 0.0865955, 0.8714492, 0.0109695, + 0.0017623, -0.0023266, -0.0001175, 0.0000556, -0.0000222, + 0.0000033, -0.0000008, -0.0070112, -0.0152546, 0.3456798, + 0.4334995, 0.3002518, 0.0276910, 0.0001093, 0.0002758, + -0.0001007, -0.0000646, 0.0001281, 0.0013031, 0.0061606, + 0.2787546, 0.2050742, 0.5248900, 0.1031747, 0.0083185, + -0.0000042, -0.0089293, -0.0114683, -0.0306397, -0.2734770, + 0.1295447, -0.5897437, 1.4975680, 0.0181583, -0.0045596, + 0.0013261, -0.0001139, 0.0000221, -0.0045240, -0.0097033, + 0.1732765, 0.2079504, 0.3194869, -0.3779156, -0.7849565, + -0.1536839, -0.0081695, -0.0037504, 0.0077846, 0.0035506, + 0.0044332, 0.0134741, 0.1086981, -0.0608860, 0.2036528, + -0.7445358, 0.3091277, 0.6642492, 0.2179823, 0.0019710, + -0.0001773, -0.0013741, -0.0029436, 0.0505046, 0.0594017, + 0.1032941, -0.1447437, -0.3070457, -0.1866541, 0.1181508, + -0.2553266, 1.2729773, -0.0012681, -0.0015722, -0.0048615, + -0.0343696, 0.0189184, -0.0567483, 0.2325419, -0.1866279, + -0.1282985, -0.4781425, 1.2594980, 0.0167008}, std::vector{3, 3, 3}, std::vector{3, 3, 1}), SlaterTypeAtomicShell( 2, - std::vector{34.378207, 26.422317, - 10.855664, 8.697743, 5.068949, 3.854851, - 2.230536, - 1.294513}, + std::vector{34.378207, 26.422317, 10.855664, 8.697743, + 5.068949, 3.854851, 2.230536, 1.294513}, std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{{0.0013031}, - {0.0061606}, - {0.2787546}, - {0.2050742}, - {0.5248900}, - {0.1031747}, - {0.0083185}, - {-0.0000042}}, + std::vector{ + 0.0284514, 0.0388811, 0.0865955, 0.8714492, 0.0109695, + 0.0017623, -0.0023266, -0.0001175, 0.0000556, -0.0000222, + 0.0000033, -0.0000008, -0.0070112, -0.0152546, 0.3456798, + 0.4334995, 0.3002518, 0.0276910, 0.0001093, 0.0002758, + -0.0001007, -0.0000646, 0.0001281, 0.0013031, 0.0061606, + 0.2787546, 0.2050742, 0.5248900, 0.1031747, 0.0083185, + -0.0000042, -0.0089293, -0.0114683, -0.0306397, -0.2734770, + 0.1295447, -0.5897437, 1.4975680, 0.0181583, -0.0045596, + 0.0013261, -0.0001139, 0.0000221, -0.0045240, -0.0097033, + 0.1732765, 0.2079504, 0.3194869, -0.3779156, -0.7849565, + -0.1536839, -0.0081695, -0.0037504, 0.0077846, 0.0035506, + 0.0044332, 0.0134741, 0.1086981, -0.0608860, 0.2036528, + -0.7445358, 0.3091277, 0.6642492, 0.2179823, 0.0019710, + -0.0001773, -0.0013741, -0.0029436, 0.0505046, 0.0594017, + 0.1032941, -0.1447437, -0.3070457, -0.1866541, 0.1181508, + -0.2553266, 1.2729773, -0.0012681, -0.0015722, -0.0048615, + -0.0343696, 0.0189184, -0.0567483, 0.2325419, -0.1866279, + -0.1282985, -0.4781425, 1.2594980, 0.0167008}, std::vector{5}, std::vector{5})})}, {36, SlaterTypeAtom( @@ -1785,56 +1948,76 @@ static const std::map k99l_cation{ 1.906199, 1.353182}, std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, - std::vector>{ - {0.0288245, -0.0090699, 0.0036366, -0.0013574}, - {0.0391139, -0.0116240, 0.0045913, -0.0016709}, - {0.0872321, -0.0304409, 0.0132078, -0.0051250}, - {0.8705062, -0.2739195, 0.1099202, -0.0360170}, - {0.0109084, 0.1315698, -0.0614511, 0.0201325}, - {0.0019955, -0.5852963, 0.2068288, -0.0574341}, - {-0.0026601, 1.4900622, -0.7539215, 0.2429318}, - {-0.0001261, 0.0177891, 0.2018861, -0.1576341}, - {0.0000555, -0.0029199, 0.7137320, -0.1358824}, - {-0.0000208, 0.0008129, 0.2770243, -0.5364476}, - {0.0000037, -0.0001035, 0.0027137, 1.2764697}, - {-0.0000008, 0.0000145, -0.0002431, 0.0170976}}, + std::vector{ + 0.0288245, 0.0391139, 0.0872321, 0.8705062, 0.0109084, + 0.0019955, -0.0026601, -0.0001261, 0.0000555, -0.0000208, + 0.0000037, -0.0000008, -0.0061112, -0.0131859, 0.3362880, + 0.4090954, 0.3153418, 0.0428210, -0.0006273, 0.0005201, + -0.0002398, -0.0001652, 0.0002999, 0.0012946, 0.0060604, + 0.2919499, 0.2144848, 0.5141567, 0.0858503, 0.0070913, + -0.0000048, -0.0090699, -0.0116240, -0.0304409, -0.2739195, + 0.1315698, -0.5852963, 1.4900622, 0.0177891, -0.0029199, + 0.0008129, -0.0001035, 0.0000145, -0.0041445, -0.0088261, + 0.1697586, 0.1932593, 0.3168204, -0.3045881, -0.8146714, + -0.1769232, -0.0081013, -0.0024515, 0.0040180, 0.0036366, + 0.0045913, 0.0132078, 0.1099202, -0.0614511, 0.2068288, + -0.7539215, 0.2018861, 0.7137320, 0.2770243, 0.0027137, + -0.0002431, -0.0013491, -0.0028718, 0.0522544, 0.0577485, + 0.1086826, -0.1287952, -0.3301925, -0.2055060, 0.1274863, + -0.3305165, 1.3442564, -0.0013574, -0.0016709, -0.0051250, + -0.0360170, 0.0201325, -0.0574341, 0.2429318, -0.1576341, + -0.1358824, -0.5364476, 1.2764697, 0.0170976}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{55.043824, 45.044477, 26.630231, 21.305871, 15.531247, 9.261751, 7.023782, 5.660143, - 2.584145, - 1.442330, - 1.353182}, + 2.584145, 1.442330, 1.353182}, std::vector{2, 3, 2, 3, 3, 2, 3, 4, 3, 3, 2}, - std::vector>{ - {-0.0061112, -0.0041445, -0.0013491}, - {-0.0131859, -0.0088261, -0.0028718}, - {0.3362880, 0.1697586, 0.0522544}, - {0.4090954, 0.1932593, 0.0577485}, - {0.3153418, 0.3168204, 0.1086826}, - {0.0428210, -0.3045881, -0.1287952}, - {-0.0006273, -0.8146714, -0.3301925}, - {0.0005201, -0.1769232, -0.2055060}, - {-0.0002398, -0.0081013, 0.1274863}, - {-0.0001652, -0.0024515, -0.3305165}, - {0.0002999, 0.0040180, 1.3442564}}, + std::vector{ + 0.0288245, 0.0391139, 0.0872321, 0.8705062, 0.0109084, + 0.0019955, -0.0026601, -0.0001261, 0.0000555, -0.0000208, + 0.0000037, -0.0000008, -0.0061112, -0.0131859, 0.3362880, + 0.4090954, 0.3153418, 0.0428210, -0.0006273, 0.0005201, + -0.0002398, -0.0001652, 0.0002999, 0.0012946, 0.0060604, + 0.2919499, 0.2144848, 0.5141567, 0.0858503, 0.0070913, + -0.0000048, -0.0090699, -0.0116240, -0.0304409, -0.2739195, + 0.1315698, -0.5852963, 1.4900622, 0.0177891, -0.0029199, + 0.0008129, -0.0001035, 0.0000145, -0.0041445, -0.0088261, + 0.1697586, 0.1932593, 0.3168204, -0.3045881, -0.8146714, + -0.1769232, -0.0081013, -0.0024515, 0.0040180, 0.0036366, + 0.0045913, 0.0132078, 0.1099202, -0.0614511, 0.2068288, + -0.7539215, 0.2018861, 0.7137320, 0.2770243, 0.0027137, + -0.0002431, -0.0013491, -0.0028718, 0.0522544, 0.0577485, + 0.1086826, -0.1287952, -0.3301925, -0.2055060, 0.1274863, + -0.3305165, 1.3442564, -0.0013574, -0.0016709, -0.0051250, + -0.0360170, 0.0201325, -0.0574341, 0.2429318, -0.1576341, + -0.1358824, -0.5364476, 1.2764697, 0.0170976}, std::vector{3, 3, 3}, std::vector{3, 3, 2}), SlaterTypeAtomicShell( 2, - std::vector{35.500187, 27.356628, - 11.193561, 8.909671, 5.278971, 4.049296, - 2.357725, - 1.353182}, + std::vector{35.500187, 27.356628, 11.193561, 8.909671, + 5.278971, 4.049296, 2.357725, 1.353182}, std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{{0.0012946}, - {0.0060604}, - {0.2919499}, - {0.2144848}, - {0.5141567}, - {0.0858503}, - {0.0070913}, - {-0.0000048}}, + std::vector{ + 0.0288245, 0.0391139, 0.0872321, 0.8705062, 0.0109084, + 0.0019955, -0.0026601, -0.0001261, 0.0000555, -0.0000208, + 0.0000037, -0.0000008, -0.0061112, -0.0131859, 0.3362880, + 0.4090954, 0.3153418, 0.0428210, -0.0006273, 0.0005201, + -0.0002398, -0.0001652, 0.0002999, 0.0012946, 0.0060604, + 0.2919499, 0.2144848, 0.5141567, 0.0858503, 0.0070913, + -0.0000048, -0.0090699, -0.0116240, -0.0304409, -0.2739195, + 0.1315698, -0.5852963, 1.4900622, 0.0177891, -0.0029199, + 0.0008129, -0.0001035, 0.0000145, -0.0041445, -0.0088261, + 0.1697586, 0.1932593, 0.3168204, -0.3045881, -0.8146714, + -0.1769232, -0.0081013, -0.0024515, 0.0040180, 0.0036366, + 0.0045913, 0.0132078, 0.1099202, -0.0614511, 0.2068288, + -0.7539215, 0.2018861, 0.7137320, 0.2770243, 0.0027137, + -0.0002431, -0.0013491, -0.0028718, 0.0522544, 0.0577485, + 0.1086826, -0.1287952, -0.3301925, -0.2055060, 0.1274863, + -0.3305165, 1.3442564, -0.0013574, -0.0016709, -0.0051250, + -0.0360170, 0.0201325, -0.0574341, 0.2429318, -0.1576341, + -0.1358824, -0.5364476, 1.2764697, 0.0170976}, std::vector{5}, std::vector{5})})}, {37, SlaterTypeAtom( @@ -1853,19 +2036,25 @@ static const std::map k99l_cation{ 10.189589, 7.792649, 5.929193, 2.031862, 1.420277}, std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, - std::vector>{ - {0.0301744, -0.0095204, 0.0038461, -0.0014846}, - {0.0402781, -0.0120499, 0.0048780, -0.0018046}, - {0.0902435, -0.0310742, 0.0131497, -0.0054340}, - {0.8658911, -0.2731646, 0.1106211, -0.0373520}, - {0.0112408, 0.1354983, -0.0622954, 0.0213980}, - {0.0025044, -0.5904514, 0.2167486, -0.0594532}, - {-0.0033597, 1.4904807, -0.7704531, 0.2552836}, - {-0.0001479, 0.0146678, 0.1105842, -0.1218866}, - {0.0000603, 0.0009157, 0.7610245, -0.1623305}, - {-0.0000231, -0.0000229, 0.3237940, -0.5805648}, - {0.0000045, -0.0000823, 0.0035388, 1.2916377}, - {-0.0000009, 0.0000044, -0.0003242, 0.0177554}}, + std::vector{ + 0.0301744, 0.0402781, 0.0902435, 0.8658911, 0.0112408, + 0.0025044, -0.0033597, -0.0001479, 0.0000603, -0.0000231, + 0.0000045, -0.0000009, -0.0060980, -0.0131145, 0.3250767, + 0.3966035, 0.3160838, 0.0632801, 0.0005540, 0.0003314, + -0.0001090, -0.0000731, 0.0001360, 0.0012620, 0.0058734, + 0.2972293, 0.2175363, 0.5157255, 0.0744064, 0.0030585, + -0.0001323, -0.0095204, -0.0120499, -0.0310742, -0.2731646, + 0.1354983, -0.5904514, 1.4904807, 0.0146678, 0.0009157, + -0.0000229, -0.0000823, 0.0000044, -0.0043035, -0.0091957, + 0.1693817, 0.1902806, 0.3251698, -0.2601739, -0.8435361, + -0.1954845, -0.0098797, -0.0039405, 0.0075979, 0.0038461, + 0.0048780, 0.0131497, 0.1106211, -0.0622954, 0.2167486, + -0.7704531, 0.1105842, 0.7610245, 0.3237940, 0.0035388, + -0.0003242, -0.0014526, -0.0030941, 0.0544761, 0.0595039, + 0.1170630, -0.1192316, -0.3528318, -0.2200506, 0.1508235, + -0.3779373, 1.3744354, -0.0014846, -0.0018046, -0.0054340, + -0.0373520, 0.0213980, -0.0594532, 0.2552836, -0.1218866, + -0.1623305, -0.5805648, 1.2916377, 0.0177554}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1873,32 +2062,50 @@ static const std::map k99l_cation{ 16.267955, 10.403879, 7.474201, 6.039786, 2.800968, 1.521567, 1.420277}, std::vector{2, 3, 2, 3, 3, 2, 3, 4, 3, 3, 2}, - std::vector>{ - {-0.0060980, -0.0043035, -0.0014526}, - {-0.0131145, -0.0091957, -0.0030941}, - {0.3250767, 0.1693817, 0.0544761}, - {0.3966035, 0.1902806, 0.0595039}, - {0.3160838, 0.3251698, 0.1170630}, - {0.0632801, -0.2601739, -0.1192316}, - {0.0005540, -0.8435361, -0.3528318}, - {0.0003314, -0.1954845, -0.2200506}, - {-0.0001090, -0.0098797, 0.1508235}, - {-0.0000731, -0.0039405, -0.3779373}, - {0.0001360, 0.0075979, 1.3744354}}, + std::vector{ + 0.0301744, 0.0402781, 0.0902435, 0.8658911, 0.0112408, + 0.0025044, -0.0033597, -0.0001479, 0.0000603, -0.0000231, + 0.0000045, -0.0000009, -0.0060980, -0.0131145, 0.3250767, + 0.3966035, 0.3160838, 0.0632801, 0.0005540, 0.0003314, + -0.0001090, -0.0000731, 0.0001360, 0.0012620, 0.0058734, + 0.2972293, 0.2175363, 0.5157255, 0.0744064, 0.0030585, + -0.0001323, -0.0095204, -0.0120499, -0.0310742, -0.2731646, + 0.1354983, -0.5904514, 1.4904807, 0.0146678, 0.0009157, + -0.0000229, -0.0000823, 0.0000044, -0.0043035, -0.0091957, + 0.1693817, 0.1902806, 0.3251698, -0.2601739, -0.8435361, + -0.1954845, -0.0098797, -0.0039405, 0.0075979, 0.0038461, + 0.0048780, 0.0131497, 0.1106211, -0.0622954, 0.2167486, + -0.7704531, 0.1105842, 0.7610245, 0.3237940, 0.0035388, + -0.0003242, -0.0014526, -0.0030941, 0.0544761, 0.0595039, + 0.1170630, -0.1192316, -0.3528318, -0.2200506, 0.1508235, + -0.3779373, 1.3744354, -0.0014846, -0.0018046, -0.0054340, + -0.0373520, 0.0213980, -0.0594532, 0.2552836, -0.1218866, + -0.1623305, -0.5805648, 1.2916377, 0.0177554}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{36.707772, 28.320179, 11.601158, 9.232610, 5.523683, 4.174027, 2.116605, 1.420277}, std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{{0.0012620}, - {0.0058734}, - {0.2972293}, - {0.2175363}, - {0.5157255}, - {0.0744064}, - {0.0030585}, - {-0.0001323}}, + std::vector{ + 0.0301744, 0.0402781, 0.0902435, 0.8658911, 0.0112408, + 0.0025044, -0.0033597, -0.0001479, 0.0000603, -0.0000231, + 0.0000045, -0.0000009, -0.0060980, -0.0131145, 0.3250767, + 0.3966035, 0.3160838, 0.0632801, 0.0005540, 0.0003314, + -0.0001090, -0.0000731, 0.0001360, 0.0012620, 0.0058734, + 0.2972293, 0.2175363, 0.5157255, 0.0744064, 0.0030585, + -0.0001323, -0.0095204, -0.0120499, -0.0310742, -0.2731646, + 0.1354983, -0.5904514, 1.4904807, 0.0146678, 0.0009157, + -0.0000229, -0.0000823, 0.0000044, -0.0043035, -0.0091957, + 0.1693817, 0.1902806, 0.3251698, -0.2601739, -0.8435361, + -0.1954845, -0.0098797, -0.0039405, 0.0075979, 0.0038461, + 0.0048780, 0.0131497, 0.1106211, -0.0622954, 0.2167486, + -0.7704531, 0.1105842, 0.7610245, 0.3237940, 0.0035388, + -0.0003242, -0.0014526, -0.0030941, 0.0544761, 0.0595039, + 0.1170630, -0.1192316, -0.3528318, -0.2200506, 0.1508235, + -0.3779373, 1.3744354, -0.0014846, -0.0018046, -0.0054340, + -0.0373520, 0.0213980, -0.0594532, 0.2552836, -0.1218866, + -0.1623305, -0.5805648, 1.2916377, 0.0177554}, std::vector{5}, std::vector{5})})}, {38, SlaterTypeAtom( @@ -1920,24 +2127,30 @@ static const std::map k99l_cation{ 0.872953, 0.870502}, std::vector{2, 3, 1, 4, 4, 2, 2, 3, 3, 4, 2, 3, 2, 3}, - std::vector>{ - {-0.0227814, -0.0465249, -0.0229133, -0.0085312, - 0.0026139}, - {-0.0376329, -0.0678614, -0.0336902, -0.0126028, - 0.0038666}, - {-0.9292809, -0.2938839, -0.1200758, -0.0426714, - 0.0129467}, - {0.0344681, 0.1360559, 0.0798547, 0.0303344, -0.0093209}, - {0.0204385, 0.1105562, 0.1844267, 0.0850966, -0.0272066}, - {-0.0747146, 0.7693705, 0.4486027, 0.1843671, -0.0582265}, - {-0.0003537, 0.0992302, -0.1112054, -0.1152506, 0.0433539}, - {0.0000066, -0.0042587, -0.9110756, -0.3672756, 0.1109758}, - {0.0000602, 0.0020136, -0.2219798, -0.5449302, 0.2139755}, - {0.0000463, 0.0004976, -0.0019591, -0.0201191, -0.1659523}, - {-0.0000540, -0.0007326, 0.0002874, 1.3925711, -0.7394497}, - {-0.0001193, -0.0010397, 0.0041917, 0.0276140, -0.6255936}, - {0.0001410, 0.0011764, -0.0046894, -0.0225586, 1.5277797}, - {-0.0000467, -0.0003833, 0.0015364, 0.0078800, 0.3609472}}, + std::vector{ + -0.0227814, -0.0376329, -0.9292809, 0.0344681, 0.0204385, + -0.0747146, -0.0003537, 0.0000066, 0.0000602, 0.0000463, + -0.0000540, -0.0001193, 0.0001410, -0.0000467, -0.0041086, + -0.0100489, 0.3278177, 0.3928178, 0.3361405, 0.0431626, + 0.0018287, 0.0001582, -0.0000027, -0.0000069, 0.0000017, + 0.0013332, 0.0060384, 0.3194722, 0.2456156, 0.4865553, + 0.0502173, 0.0004941, 0.0000263, -0.0465249, -0.0678614, + -0.2938839, 0.1360559, 0.1105562, 0.7693705, 0.0992302, + -0.0042587, 0.0020136, 0.0004976, -0.0007326, -0.0010397, + 0.0011764, -0.0003833, 0.0025912, 0.0063353, -0.1427271, + -0.1495711, -0.2591225, 0.1256248, 0.7116426, 0.3392404, + 0.0052204, -0.0020713, 0.0001151, -0.0229133, -0.0336902, + -0.1200758, 0.0798547, 0.1844267, 0.4486027, -0.1112054, + -0.9110756, -0.2219798, -0.0019591, 0.0002874, 0.0041917, + -0.0046894, 0.0015364, -0.0009746, -0.0024031, 0.0460990, + 0.0427462, 0.0989934, -0.0752467, -0.2281066, -0.3666722, + 0.2910393, 0.8969169, 0.0063026, -0.0085312, -0.0126028, + -0.0426714, 0.0303344, 0.0850966, 0.1843671, -0.1152506, + -0.3672756, -0.5449302, -0.0201191, 1.3925711, 0.0276140, + -0.0225586, 0.0078800, 0.0026139, 0.0038666, 0.0129467, + -0.0093209, -0.0272066, -0.0582265, 0.0433539, 0.1109758, + 0.2139755, -0.1659523, -0.7394497, -0.6255936, 1.5277797, + 0.3609472}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -1946,32 +2159,60 @@ static const std::map k99l_cation{ 16.945207, 12.578046, 7.939440, 5.763893, 2.759686, 1.753375, 0.870502}, std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0041086, 0.0025912, -0.0009746}, - {-0.0100489, 0.0063353, -0.0024031}, - {0.3278177, -0.1427271, 0.0460990}, - {0.3928178, -0.1495711, 0.0427462}, - {0.3361405, -0.2591225, 0.0989934}, - {0.0431626, 0.1256248, -0.0752467}, - {0.0018287, 0.7116426, -0.2281066}, - {0.0001582, 0.3392404, -0.3666722}, - {-0.0000027, 0.0052204, 0.2910393}, - {-0.0000069, -0.0020713, 0.8969169}, - {0.0000017, 0.0001151, 0.0063026}}, + std::vector{ + -0.0227814, -0.0376329, -0.9292809, 0.0344681, 0.0204385, + -0.0747146, -0.0003537, 0.0000066, 0.0000602, 0.0000463, + -0.0000540, -0.0001193, 0.0001410, -0.0000467, -0.0041086, + -0.0100489, 0.3278177, 0.3928178, 0.3361405, 0.0431626, + 0.0018287, 0.0001582, -0.0000027, -0.0000069, 0.0000017, + 0.0013332, 0.0060384, 0.3194722, 0.2456156, 0.4865553, + 0.0502173, 0.0004941, 0.0000263, -0.0465249, -0.0678614, + -0.2938839, 0.1360559, 0.1105562, 0.7693705, 0.0992302, + -0.0042587, 0.0020136, 0.0004976, -0.0007326, -0.0010397, + 0.0011764, -0.0003833, 0.0025912, 0.0063353, -0.1427271, + -0.1495711, -0.2591225, 0.1256248, 0.7116426, 0.3392404, + 0.0052204, -0.0020713, 0.0001151, -0.0229133, -0.0336902, + -0.1200758, 0.0798547, 0.1844267, 0.4486027, -0.1112054, + -0.9110756, -0.2219798, -0.0019591, 0.0002874, 0.0041917, + -0.0046894, 0.0015364, -0.0009746, -0.0024031, 0.0460990, + 0.0427462, 0.0989934, -0.0752467, -0.2281066, -0.3666722, + 0.2910393, 0.8969169, 0.0063026, -0.0085312, -0.0126028, + -0.0426714, 0.0303344, 0.0850966, 0.1843671, -0.1152506, + -0.3672756, -0.5449302, -0.0201191, 1.3925711, 0.0276140, + -0.0225586, 0.0078800, 0.0026139, 0.0038666, 0.0129467, + -0.0093209, -0.0272066, -0.0582265, 0.0433539, 0.1109758, + 0.2139755, -0.1659523, -0.7394497, -0.6255936, 1.5277797, + 0.3609472}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{37.420815, 28.965002, 11.860054, 9.326124, 5.605752, 4.182849, 1.987580, 0.870502}, std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{{0.0013332}, - {0.0060384}, - {0.3194722}, - {0.2456156}, - {0.4865553}, - {0.0502173}, - {0.0004941}, - {0.0000263}}, + std::vector{ + -0.0227814, -0.0376329, -0.9292809, 0.0344681, 0.0204385, + -0.0747146, -0.0003537, 0.0000066, 0.0000602, 0.0000463, + -0.0000540, -0.0001193, 0.0001410, -0.0000467, -0.0041086, + -0.0100489, 0.3278177, 0.3928178, 0.3361405, 0.0431626, + 0.0018287, 0.0001582, -0.0000027, -0.0000069, 0.0000017, + 0.0013332, 0.0060384, 0.3194722, 0.2456156, 0.4865553, + 0.0502173, 0.0004941, 0.0000263, -0.0465249, -0.0678614, + -0.2938839, 0.1360559, 0.1105562, 0.7693705, 0.0992302, + -0.0042587, 0.0020136, 0.0004976, -0.0007326, -0.0010397, + 0.0011764, -0.0003833, 0.0025912, 0.0063353, -0.1427271, + -0.1495711, -0.2591225, 0.1256248, 0.7116426, 0.3392404, + 0.0052204, -0.0020713, 0.0001151, -0.0229133, -0.0336902, + -0.1200758, 0.0798547, 0.1844267, 0.4486027, -0.1112054, + -0.9110756, -0.2219798, -0.0019591, 0.0002874, 0.0041917, + -0.0046894, 0.0015364, -0.0009746, -0.0024031, 0.0460990, + 0.0427462, 0.0989934, -0.0752467, -0.2281066, -0.3666722, + 0.2910393, 0.8969169, 0.0063026, -0.0085312, -0.0126028, + -0.0426714, 0.0303344, 0.0850966, 0.1843671, -0.1152506, + -0.3672756, -0.5449302, -0.0201191, 1.3925711, 0.0276140, + -0.0225586, 0.0078800, 0.0026139, 0.0038666, 0.0129467, + -0.0093209, -0.0272066, -0.0582265, 0.0433539, 0.1109758, + 0.2139755, -0.1659523, -0.7394497, -0.6255936, 1.5277797, + 0.3609472}, std::vector{5}, std::vector{5})})}, {39, SlaterTypeAtom( @@ -1993,28 +2234,30 @@ static const std::map k99l_cation{ 0.942943, 0.933328}, std::vector{2, 3, 1, 4, 4, 2, 2, 3, 3, 4, 2, 3, 2, 3}, - std::vector>{ - {-0.0214884, -0.0477543, -0.0236554, -0.0093144, - 0.0030329}, - {-0.0352149, -0.0680503, -0.0340262, -0.0135219, - 0.0043603}, - {-0.9333391, -0.2958660, -0.1219242, -0.0453106, - 0.0147250}, - {0.0311292, 0.1358306, 0.0778374, 0.0308867, -0.0104084}, - {0.0165528, 0.1239226, 0.1783849, 0.0905461, -0.0296629}, - {-0.0680055, 0.7123916, 0.4007809, 0.1833170, -0.0600751}, - {0.0005046, 0.1465357, -0.0176739, -0.0893701, 0.0326458}, - {-0.0002484, -0.0028644, -0.8804742, -0.3342446, - 0.1099516}, - {0.0001904, 0.0017995, -0.2863184, -0.5835241, 0.2325300}, - {0.0001119, 0.0006201, 0.0010634, -0.4790062, 0.0354291}, - {-0.0001277, -0.0008343, -0.0038571, 1.7897552, - -1.0313357}, - {-0.0001698, -0.0007143, 0.0006576, -0.0569498, - -0.3966628}, - {0.0002001, 0.0008217, -0.0007022, 0.0252259, 1.5611187}, - {-0.0000646, -0.0002622, 0.0002222, -0.0060161, - 0.2140588}}, + std::vector{ + -0.0214884, -0.0352149, -0.9333391, 0.0311292, 0.0165528, + -0.0680055, 0.0005046, -0.0002484, 0.0001904, 0.0001119, + -0.0001277, -0.0001698, 0.0002001, -0.0000646, -0.0035942, + -0.0087501, 0.3391940, 0.3904208, 0.3104795, 0.0558290, + 0.0025633, 0.0000103, 0.0000012, -0.0000070, 0.0000019, + 0.0013296, 0.0058586, 0.3227327, 0.2443064, 0.4775446, + 0.0523989, 0.0007909, -0.0000252, -0.0477543, -0.0680503, + -0.2958660, 0.1358306, 0.1239226, 0.7123916, 0.1465357, + -0.0028644, 0.0017995, 0.0006201, -0.0008343, -0.0007143, + 0.0008217, -0.0002622, 0.0024085, 0.0057996, -0.1491701, + -0.1479511, -0.2619028, 0.1089825, 0.7145623, 0.3564577, + 0.0059664, -0.0030149, 0.0001170, -0.0236554, -0.0340262, + -0.1219242, 0.0778374, 0.1783849, 0.4007809, -0.0176739, + -0.8804742, -0.2863184, 0.0010634, -0.0038571, 0.0006576, + -0.0007022, 0.0002222, -0.0009643, -0.0023296, 0.0510478, + 0.0443389, 0.1097234, -0.0731069, -0.2422726, -0.3924729, + 0.4418484, 0.7611566, 0.0074626, -0.0093144, -0.0135219, + -0.0453106, 0.0308867, 0.0905461, 0.1833170, -0.0893701, + -0.3342446, -0.5835241, -0.4790062, 1.7897552, -0.0569498, + 0.0252259, -0.0060161, 0.0030329, 0.0043603, 0.0147250, + -0.0104084, -0.0296629, -0.0600751, 0.0326458, 0.1099516, + 0.2325300, 0.0354291, -1.0313357, -0.3966628, 1.5611187, + 0.2140588}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2023,32 +2266,60 @@ static const std::map k99l_cation{ 17.498579, 13.559960, 8.327672, 6.071610, 2.892623, 1.902480, 0.933328}, std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0035942, 0.0024085, -0.0009643}, - {-0.0087501, 0.0057996, -0.0023296}, - {0.3391940, -0.1491701, 0.0510478}, - {0.3904208, -0.1479511, 0.0443389}, - {0.3104795, -0.2619028, 0.1097234}, - {0.0558290, 0.1089825, -0.0731069}, - {0.0025633, 0.7145623, -0.2422726}, - {0.0000103, 0.3564577, -0.3924729}, - {0.0000012, 0.0059664, 0.4418484}, - {-0.0000070, -0.0030149, 0.7611566}, - {0.0000019, 0.0001170, 0.0074626}}, + std::vector{ + -0.0214884, -0.0352149, -0.9333391, 0.0311292, 0.0165528, + -0.0680055, 0.0005046, -0.0002484, 0.0001904, 0.0001119, + -0.0001277, -0.0001698, 0.0002001, -0.0000646, -0.0035942, + -0.0087501, 0.3391940, 0.3904208, 0.3104795, 0.0558290, + 0.0025633, 0.0000103, 0.0000012, -0.0000070, 0.0000019, + 0.0013296, 0.0058586, 0.3227327, 0.2443064, 0.4775446, + 0.0523989, 0.0007909, -0.0000252, -0.0477543, -0.0680503, + -0.2958660, 0.1358306, 0.1239226, 0.7123916, 0.1465357, + -0.0028644, 0.0017995, 0.0006201, -0.0008343, -0.0007143, + 0.0008217, -0.0002622, 0.0024085, 0.0057996, -0.1491701, + -0.1479511, -0.2619028, 0.1089825, 0.7145623, 0.3564577, + 0.0059664, -0.0030149, 0.0001170, -0.0236554, -0.0340262, + -0.1219242, 0.0778374, 0.1783849, 0.4007809, -0.0176739, + -0.8804742, -0.2863184, 0.0010634, -0.0038571, 0.0006576, + -0.0007022, 0.0002222, -0.0009643, -0.0023296, 0.0510478, + 0.0443389, 0.1097234, -0.0731069, -0.2422726, -0.3924729, + 0.4418484, 0.7611566, 0.0074626, -0.0093144, -0.0135219, + -0.0453106, 0.0308867, 0.0905461, 0.1833170, -0.0893701, + -0.3342446, -0.5835241, -0.4790062, 1.7897552, -0.0569498, + 0.0252259, -0.0060161, 0.0030329, 0.0043603, 0.0147250, + -0.0104084, -0.0296629, -0.0600751, 0.0326458, 0.1099516, + 0.2325300, 0.0354291, -1.0313357, -0.3966628, 1.5611187, + 0.2140588}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{38.369940, 29.841335, 12.267012, 9.649812, 5.936284, 4.571744, 2.228486, 0.933328}, std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector>{{0.0013296}, - {0.0058586}, - {0.3227327}, - {0.2443064}, - {0.4775446}, - {0.0523989}, - {0.0007909}, - {-0.0000252}}, + std::vector{ + -0.0214884, -0.0352149, -0.9333391, 0.0311292, 0.0165528, + -0.0680055, 0.0005046, -0.0002484, 0.0001904, 0.0001119, + -0.0001277, -0.0001698, 0.0002001, -0.0000646, -0.0035942, + -0.0087501, 0.3391940, 0.3904208, 0.3104795, 0.0558290, + 0.0025633, 0.0000103, 0.0000012, -0.0000070, 0.0000019, + 0.0013296, 0.0058586, 0.3227327, 0.2443064, 0.4775446, + 0.0523989, 0.0007909, -0.0000252, -0.0477543, -0.0680503, + -0.2958660, 0.1358306, 0.1239226, 0.7123916, 0.1465357, + -0.0028644, 0.0017995, 0.0006201, -0.0008343, -0.0007143, + 0.0008217, -0.0002622, 0.0024085, 0.0057996, -0.1491701, + -0.1479511, -0.2619028, 0.1089825, 0.7145623, 0.3564577, + 0.0059664, -0.0030149, 0.0001170, -0.0236554, -0.0340262, + -0.1219242, 0.0778374, 0.1783849, 0.4007809, -0.0176739, + -0.8804742, -0.2863184, 0.0010634, -0.0038571, 0.0006576, + -0.0007022, 0.0002222, -0.0009643, -0.0023296, 0.0510478, + 0.0443389, 0.1097234, -0.0731069, -0.2422726, -0.3924729, + 0.4418484, 0.7611566, 0.0074626, -0.0093144, -0.0135219, + -0.0453106, 0.0308867, 0.0905461, 0.1833170, -0.0893701, + -0.3342446, -0.5835241, -0.4790062, 1.7897552, -0.0569498, + 0.0252259, -0.0060161, 0.0030329, 0.0043603, 0.0147250, + -0.0104084, -0.0296629, -0.0600751, 0.0326458, 0.1099516, + 0.2325300, 0.0354291, -1.0313357, -0.3966628, 1.5611187, + 0.2140588}, std::vector{5}, std::vector{5})})}, {40, SlaterTypeAtom( @@ -2070,26 +2341,32 @@ static const std::map k99l_cation{ 0.942882, 0.942815}, std::vector{2, 3, 1, 4, 4, 2, 2, 3, 3, 4, 2, 3, 2, 3}, - std::vector>{ - {-0.0249146, -0.0476167, -0.0235945, -0.0094099, - 0.0029843}, - {-0.0393088, -0.0679106, -0.0340347, -0.0136630, - 0.0043363}, - {-0.9241489, -0.2936026, -0.1219059, -0.0460527, - 0.0144250}, - {0.0346627, 0.1421329, 0.0791711, 0.0319456, -0.0101868}, - {0.0181514, 0.1466750, 0.1844239, 0.0923889, -0.0307207}, - {-0.0755356, 0.6682452, 0.3697017, 0.1704706, -0.0565352}, - {0.0002656, 0.1625641, 0.0167871, -0.0781160, 0.0345710}, - {-0.0002278, -0.0035853, -0.9371970, -0.4014439, - 0.1265748}, - {0.0002029, 0.0021286, -0.2392804, -0.6471225, 0.2632379}, - {0.0000935, 0.0005251, -0.0017611, -0.0066072, -0.1537336}, - {-0.0001097, -0.0008104, -0.0004017, 1.4622462, - -0.7747059}, - {-0.0001487, -0.0006983, 0.0023738, 0.0251332, -0.4844275}, - {0.0001551, 0.0006943, -0.0023132, -0.0183385, 1.5531235}, - {-0.0000570, -0.0002534, 0.0008540, 0.0047692, 0.1657494}}, + std::vector{ + -0.0249146, -0.0393088, -0.9241489, 0.0346627, 0.0181514, + -0.0755356, 0.0002656, -0.0002278, 0.0002029, 0.0000935, + -0.0001097, -0.0001487, 0.0001551, -0.0000570, -0.0037754, + -0.0089619, 0.3411613, 0.3880556, 0.2958210, 0.0703046, + 0.0030787, -0.0001458, 0.0000138, -0.0000272, 0.0000020, + 0.0024778, 0.0092284, 0.0252233, 0.3525257, 0.1835480, + 0.3667411, 0.1714300, 0.0192532, -0.0004612, 0.0003320, + -0.0000739, -0.0476167, -0.0679106, -0.2936026, 0.1421329, + 0.1466750, 0.6682452, 0.1625641, -0.0035853, 0.0021286, + 0.0005251, -0.0008104, -0.0006983, 0.0006943, -0.0002534, + 0.0025808, 0.0060609, -0.1518465, -0.1461293, -0.2646858, + 0.0954824, 0.7185904, 0.3632938, 0.0057285, -0.0018345, + 0.0001171, -0.0005023, -0.0018692, -0.0039917, -0.0979810, + -0.0437676, -0.1032314, -0.1068578, 0.1772681, 0.4789263, + 0.4839674, 0.0285444, -0.0235945, -0.0340347, -0.1219059, + 0.0791711, 0.1844239, 0.3697017, 0.0167871, -0.9371970, + -0.2392804, -0.0017611, -0.0004017, 0.0023738, -0.0023132, + 0.0008540, -0.0010762, -0.0025367, 0.0530951, 0.0432763, + 0.1174702, -0.0734511, -0.2442064, -0.4256628, 0.3825252, + 0.8412707, 0.0055847, -0.0094099, -0.0136630, -0.0460527, + 0.0319456, 0.0923889, 0.1704706, -0.0781160, -0.4014439, + -0.6471225, -0.0066072, 1.4622462, 0.0251332, -0.0183385, + 0.0047692, 0.0029843, 0.0043363, 0.0144250, -0.0101868, + -0.0307207, -0.0565352, 0.0345710, 0.1265748, 0.2632379, + -0.1537336, -0.7747059, -0.4844275, 1.5531235, 0.1657494}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -2098,18 +2375,32 @@ static const std::map k99l_cation{ 18.149720, 14.407147, 8.665279, 6.373664, 3.175024, 1.990389, 0.942815}, std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0037754, 0.0025808, -0.0010762}, - {-0.0089619, 0.0060609, -0.0025367}, - {0.3411613, -0.1518465, 0.0530951}, - {0.3880556, -0.1461293, 0.0432763}, - {0.2958210, -0.2646858, 0.1174702}, - {0.0703046, 0.0954824, -0.0734511}, - {0.0030787, 0.7185904, -0.2442064}, - {-0.0001458, 0.3632938, -0.4256628}, - {0.0000138, 0.0057285, 0.3825252}, - {-0.0000272, -0.0018345, 0.8412707}, - {0.0000020, 0.0001171, 0.0055847}}, + std::vector{ + -0.0249146, -0.0393088, -0.9241489, 0.0346627, 0.0181514, + -0.0755356, 0.0002656, -0.0002278, 0.0002029, 0.0000935, + -0.0001097, -0.0001487, 0.0001551, -0.0000570, -0.0037754, + -0.0089619, 0.3411613, 0.3880556, 0.2958210, 0.0703046, + 0.0030787, -0.0001458, 0.0000138, -0.0000272, 0.0000020, + 0.0024778, 0.0092284, 0.0252233, 0.3525257, 0.1835480, + 0.3667411, 0.1714300, 0.0192532, -0.0004612, 0.0003320, + -0.0000739, -0.0476167, -0.0679106, -0.2936026, 0.1421329, + 0.1466750, 0.6682452, 0.1625641, -0.0035853, 0.0021286, + 0.0005251, -0.0008104, -0.0006983, 0.0006943, -0.0002534, + 0.0025808, 0.0060609, -0.1518465, -0.1461293, -0.2646858, + 0.0954824, 0.7185904, 0.3632938, 0.0057285, -0.0018345, + 0.0001171, -0.0005023, -0.0018692, -0.0039917, -0.0979810, + -0.0437676, -0.1032314, -0.1068578, 0.1772681, 0.4789263, + 0.4839674, 0.0285444, -0.0235945, -0.0340347, -0.1219059, + 0.0791711, 0.1844239, 0.3697017, 0.0167871, -0.9371970, + -0.2392804, -0.0017611, -0.0004017, 0.0023738, -0.0023132, + 0.0008540, -0.0010762, -0.0025367, 0.0530951, 0.0432763, + 0.1174702, -0.0734511, -0.2442064, -0.4256628, 0.3825252, + 0.8412707, 0.0055847, -0.0094099, -0.0136630, -0.0460527, + 0.0319456, 0.0923889, 0.1704706, -0.0781160, -0.4014439, + -0.6471225, -0.0066072, 1.4622462, 0.0251332, -0.0183385, + 0.0047692, 0.0029843, 0.0043363, 0.0144250, -0.0101868, + -0.0307207, -0.0565352, 0.0345710, 0.1265748, 0.2632379, + -0.1537336, -0.7747059, -0.4844275, 1.5531235, 0.1657494}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2117,17 +2408,32 @@ static const std::map k99l_cation{ 10.898047, 8.338689, 5.968890, 3.563894, 2.122982, 1.322001, 0.942815}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, - std::vector>{{0.0024778, -0.0005023}, - {0.0092284, -0.0018692}, - {0.0252233, -0.0039917}, - {0.3525257, -0.0979810}, - {0.1835480, -0.0437676}, - {0.3667411, -0.1032314}, - {0.1714300, -0.1068578}, - {0.0192532, 0.1772681}, - {-0.0004612, 0.4789263}, - {0.0003320, 0.4839674}, - {-0.0000739, 0.0285444}}, + std::vector{ + -0.0249146, -0.0393088, -0.9241489, 0.0346627, 0.0181514, + -0.0755356, 0.0002656, -0.0002278, 0.0002029, 0.0000935, + -0.0001097, -0.0001487, 0.0001551, -0.0000570, -0.0037754, + -0.0089619, 0.3411613, 0.3880556, 0.2958210, 0.0703046, + 0.0030787, -0.0001458, 0.0000138, -0.0000272, 0.0000020, + 0.0024778, 0.0092284, 0.0252233, 0.3525257, 0.1835480, + 0.3667411, 0.1714300, 0.0192532, -0.0004612, 0.0003320, + -0.0000739, -0.0476167, -0.0679106, -0.2936026, 0.1421329, + 0.1466750, 0.6682452, 0.1625641, -0.0035853, 0.0021286, + 0.0005251, -0.0008104, -0.0006983, 0.0006943, -0.0002534, + 0.0025808, 0.0060609, -0.1518465, -0.1461293, -0.2646858, + 0.0954824, 0.7185904, 0.3632938, 0.0057285, -0.0018345, + 0.0001171, -0.0005023, -0.0018692, -0.0039917, -0.0979810, + -0.0437676, -0.1032314, -0.1068578, 0.1772681, 0.4789263, + 0.4839674, 0.0285444, -0.0235945, -0.0340347, -0.1219059, + 0.0791711, 0.1844239, 0.3697017, 0.0167871, -0.9371970, + -0.2392804, -0.0017611, -0.0004017, 0.0023738, -0.0023132, + 0.0008540, -0.0010762, -0.0025367, 0.0530951, 0.0432763, + 0.1174702, -0.0734511, -0.2442064, -0.4256628, 0.3825252, + 0.8412707, 0.0055847, -0.0094099, -0.0136630, -0.0460527, + 0.0319456, 0.0923889, 0.1704706, -0.0781160, -0.4014439, + -0.6471225, -0.0066072, 1.4622462, 0.0251332, -0.0183385, + 0.0047692, 0.0029843, 0.0043363, 0.0144250, -0.0101868, + -0.0307207, -0.0565352, 0.0345710, 0.1265748, 0.2632379, + -0.1537336, -0.7747059, -0.4844275, 1.5531235, 0.1657494}, std::vector{5, 2}, std::vector{5, 0})})}, {41, SlaterTypeAtom( @@ -2149,41 +2455,61 @@ static const std::map k99l_cation{ 2.594787, 1.040300}, std::vector{2, 3, 1, 3, 3, 4, 4, 3, 4, 1, 3, 3, 3, 2}, - std::vector>{ - {0.1290034, -0.0704899, 0.0324561, -0.0126018}, - {0.1178289, -0.0628696, 0.0286478, -0.0111344}, - {0.6692351, -0.2534954, 0.1100880, -0.0423697}, - {0.1513710, -0.1021364, 0.0497600, -0.0194048}, - {-0.0030752, 0.4544683, -0.2405728, 0.0928315}, - {-0.0079037, 0.1296247, -0.1750770, 0.0729329}, - {-0.0065843, -0.0879710, -0.0530059, -0.0189565}, - {-0.0026120, -0.1309517, 1.0722493, -0.4519600}, - {-0.0007804, -0.0027199, 0.3029841, -0.3984411}, - {0.0247742, 0.7029101, -0.3657820, 0.1444695}, - {0.0003054, -0.0004198, 0.0265299, 0.0987393}, - {-0.0001080, 0.0000481, -0.0001361, 0.8270712}, - {0.0000307, -0.0000444, 0.0008765, 0.3623462}, - {-0.0000025, 0.0000026, -0.0000137, 0.0013187}}, + std::vector{ + 0.1290034, 0.1178289, 0.6692351, 0.1513710, -0.0030752, + -0.0079037, -0.0065843, -0.0026120, -0.0007804, 0.0247742, + 0.0003054, -0.0001080, 0.0000307, -0.0000025, -0.0037213, + -0.0087380, 0.3438854, 0.3806738, 0.2723413, 0.0969914, + 0.0037839, -0.0003819, 0.0000462, -0.0000594, 0.0000045, + 0.0025565, 0.0098231, 0.0290402, 0.3991230, 0.2007647, + 0.3207356, 0.1514425, 0.0105147, -0.0005552, 0.0003321, + -0.0000832, -0.0704899, -0.0628696, -0.2534954, -0.1021364, + 0.4544683, 0.1296247, -0.0879710, -0.1309517, -0.0027199, + 0.7029101, -0.0004198, 0.0000481, -0.0000444, 0.0000026, + 0.0026759, 0.0062071, -0.1550368, -0.1400630, -0.2628129, + 0.0735162, 0.7184633, 0.3749154, 0.0060668, -0.0011629, + 0.0001696, -0.0005228, -0.0020073, -0.0046669, -0.1137232, + -0.0412890, -0.1067723, -0.0794418, 0.2495784, 0.4717170, + 0.3803110, 0.0671058, 0.0324561, 0.0286478, 0.1100880, + 0.0497600, -0.2405728, -0.1750770, -0.0530059, 1.0722493, + 0.3029841, -0.3657820, 0.0265299, -0.0001361, 0.0008765, + -0.0000137, -0.0011827, -0.0027560, 0.0554267, 0.0397553, + 0.1252819, -0.0705262, -0.2424240, -0.4528530, 0.3691760, + 0.8678025, 0.0062725, -0.0126018, -0.0111344, -0.0423697, + -0.0194048, 0.0928315, 0.0729329, -0.0189565, -0.4519600, + -0.3984411, 0.1444695, 0.0987393, 0.8270712, 0.3623462, + 0.0013187}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{65.199713, 52.729978, 29.992350, 24.612792, - 18.951711, 15.376183, - 9.020173, 6.686836, 3.457967, 2.063821, - 1.040300}, + 18.951711, 15.376183, 9.020173, 6.686836, + 3.457967, 2.063821, 1.040300}, std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0037213, 0.0026759, -0.0011827}, - {-0.0087380, 0.0062071, -0.0027560}, - {0.3438854, -0.1550368, 0.0554267}, - {0.3806738, -0.1400630, 0.0397553}, - {0.2723413, -0.2628129, 0.1252819}, - {0.0969914, 0.0735162, -0.0705262}, - {0.0037839, 0.7184633, -0.2424240}, - {-0.0003819, 0.3749154, -0.4528530}, - {0.0000462, 0.0060668, 0.3691760}, - {-0.0000594, -0.0011629, 0.8678025}, - {0.0000045, 0.0001696, 0.0062725}}, + std::vector{ + 0.1290034, 0.1178289, 0.6692351, 0.1513710, -0.0030752, + -0.0079037, -0.0065843, -0.0026120, -0.0007804, 0.0247742, + 0.0003054, -0.0001080, 0.0000307, -0.0000025, -0.0037213, + -0.0087380, 0.3438854, 0.3806738, 0.2723413, 0.0969914, + 0.0037839, -0.0003819, 0.0000462, -0.0000594, 0.0000045, + 0.0025565, 0.0098231, 0.0290402, 0.3991230, 0.2007647, + 0.3207356, 0.1514425, 0.0105147, -0.0005552, 0.0003321, + -0.0000832, -0.0704899, -0.0628696, -0.2534954, -0.1021364, + 0.4544683, 0.1296247, -0.0879710, -0.1309517, -0.0027199, + 0.7029101, -0.0004198, 0.0000481, -0.0000444, 0.0000026, + 0.0026759, 0.0062071, -0.1550368, -0.1400630, -0.2628129, + 0.0735162, 0.7184633, 0.3749154, 0.0060668, -0.0011629, + 0.0001696, -0.0005228, -0.0020073, -0.0046669, -0.1137232, + -0.0412890, -0.1067723, -0.0794418, 0.2495784, 0.4717170, + 0.3803110, 0.0671058, 0.0324561, 0.0286478, 0.1100880, + 0.0497600, -0.2405728, -0.1750770, -0.0530059, 1.0722493, + 0.3029841, -0.3657820, 0.0265299, -0.0001361, 0.0008765, + -0.0000137, -0.0011827, -0.0027560, 0.0554267, 0.0397553, + 0.1252819, -0.0705262, -0.2424240, -0.4528530, 0.3691760, + 0.8678025, 0.0062725, -0.0126018, -0.0111344, -0.0423697, + -0.0194048, 0.0928315, 0.0729329, -0.0189565, -0.4519600, + -0.3984411, 0.1444695, 0.0987393, 0.8270712, 0.3623462, + 0.0013187}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2191,18 +2517,30 @@ static const std::map k99l_cation{ 10.464042, 8.390534, 6.101120, 3.367428, 2.075086, 1.323833, 1.040300}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, - std::vector>{ - {0.0025565, -0.0005228}, - {0.0098231, -0.0020073}, - {0.0290402, -0.0046669}, - {0.3991230, -0.1137232}, - {0.2007647, -0.0412890}, - {0.3207356, -0.1067723}, - {0.1514425, -0.0794418}, - {0.0105147, 0.2495784}, - {-0.0005552, 0.4717170}, - {0.0003321, 0.3803110}, - {-0.0000832, 0.0671058}}, + std::vector{ + 0.1290034, 0.1178289, 0.6692351, 0.1513710, -0.0030752, + -0.0079037, -0.0065843, -0.0026120, -0.0007804, 0.0247742, + 0.0003054, -0.0001080, 0.0000307, -0.0000025, -0.0037213, + -0.0087380, 0.3438854, 0.3806738, 0.2723413, 0.0969914, + 0.0037839, -0.0003819, 0.0000462, -0.0000594, 0.0000045, + 0.0025565, 0.0098231, 0.0290402, 0.3991230, 0.2007647, + 0.3207356, 0.1514425, 0.0105147, -0.0005552, 0.0003321, + -0.0000832, -0.0704899, -0.0628696, -0.2534954, -0.1021364, + 0.4544683, 0.1296247, -0.0879710, -0.1309517, -0.0027199, + 0.7029101, -0.0004198, 0.0000481, -0.0000444, 0.0000026, + 0.0026759, 0.0062071, -0.1550368, -0.1400630, -0.2628129, + 0.0735162, 0.7184633, 0.3749154, 0.0060668, -0.0011629, + 0.0001696, -0.0005228, -0.0020073, -0.0046669, -0.1137232, + -0.0412890, -0.1067723, -0.0794418, 0.2495784, 0.4717170, + 0.3803110, 0.0671058, 0.0324561, 0.0286478, 0.1100880, + 0.0497600, -0.2405728, -0.1750770, -0.0530059, 1.0722493, + 0.3029841, -0.3657820, 0.0265299, -0.0001361, 0.0008765, + -0.0000137, -0.0011827, -0.0027560, 0.0554267, 0.0397553, + 0.1252819, -0.0705262, -0.2424240, -0.4528530, 0.3691760, + 0.8678025, 0.0062725, -0.0126018, -0.0111344, -0.0423697, + -0.0194048, 0.0928315, 0.0729329, -0.0189565, -0.4519600, + -0.3984411, 0.1444695, 0.0987393, 0.8270712, 0.3623462, + 0.0013187}, std::vector{5, 4}, std::vector{5, 0})})}, {42, SlaterTypeAtom( @@ -2223,21 +2561,30 @@ static const std::map k99l_cation{ 2.741544, 1.104770}, std::vector{2, 3, 1, 3, 3, 4, 2, 3, 3, 4, 3, 3, 3, 2}, - std::vector>{ - {0.2428114, 0.1075843, 0.0559522, -0.0232348}, - {0.1669316, 0.0734835, 0.0381921, -0.0158374}, - {0.5297067, 0.1689908, 0.0711541, -0.0277235}, - {0.1580516, 0.1128272, 0.0697926, -0.0302564}, - {0.0079361, 0.0092148, 0.0972063, -0.0516256}, - {-0.0002918, -0.0919812, 0.0153991, -0.0158612}, - {-0.0000888, -1.0075960, -0.7804026, 0.3519734}, - {0.0002968, -0.0382176, 0.0482299, -0.1126817}, - {0.0010566, -0.0127073, 0.1961093, -1.0471199}, - {0.0015077, -0.0368389, -0.6079659, -0.8304720}, - {-0.0027904, 0.0632866, 1.5213946, 1.1652563}, - {0.0000216, -0.0000940, 0.0036936, 0.8502204}, - {-0.0000066, 0.0000671, 0.0003928, 0.3948471}, - {0.0000007, -0.0000048, 0.0000160, 0.0015481}}, + std::vector{ + 0.2428114, 0.1669316, 0.5297067, 0.1580516, 0.0079361, + -0.0002918, -0.0000888, 0.0002968, 0.0010566, 0.0015077, + -0.0027904, 0.0000216, -0.0000066, 0.0000007, -0.0032884, + -0.0078800, 0.3463326, 0.3724033, 0.2227741, 0.1494521, + 0.0052286, -0.0009241, 0.0001639, -0.0001437, 0.0000154, + 0.0023119, 0.0090703, 0.0251736, 0.3791761, 0.2660570, + 0.3089784, 0.1226452, 0.0084224, -0.0003599, 0.0001642, + -0.0000602, 0.1075843, 0.0734835, 0.1689908, 0.1128272, + 0.0092148, -0.0919812, -1.0075960, -0.0382176, -0.0127073, + -0.0368389, 0.0632866, -0.0000940, 0.0000671, -0.0000048, + 0.0025950, 0.0061310, -0.1583131, -0.1291347, -0.2498777, + 0.0363409, 0.7165948, 0.3887461, 0.0067935, -0.0012075, + 0.0001964, -0.0004590, -0.0017933, -0.0031474, -0.1168373, + -0.0629910, -0.1175010, -0.0716590, 0.2787089, 0.4872541, + 0.3562264, 0.0533408, 0.0559522, 0.0381921, 0.0711541, + 0.0697926, 0.0972063, 0.0153991, -0.7804026, 0.0482299, + 0.1961093, -0.6079659, 1.5213946, 0.0036936, 0.0003928, + 0.0000160, -0.0012358, -0.0029311, 0.0582957, 0.0330569, + 0.1324464, -0.0622980, -0.2454491, -0.4794905, 0.3803921, + 0.8696801, 0.0067032, -0.0232348, -0.0158374, -0.0277235, + -0.0302564, -0.0516256, -0.0158612, 0.3519734, -0.1126817, + -1.0471199, -0.8304720, 1.1652563, 0.8502204, 0.3948471, + 0.0015481}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -2245,18 +2592,30 @@ static const std::map k99l_cation{ 20.008098, 16.554814, 9.387916, 6.998049, 3.663438, 2.173314, 1.104770}, std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0032884, 0.0025950, -0.0012358}, - {-0.0078800, 0.0061310, -0.0029311}, - {0.3463326, -0.1583131, 0.0582957}, - {0.3724033, -0.1291347, 0.0330569}, - {0.2227741, -0.2498777, 0.1324464}, - {0.1494521, 0.0363409, -0.0622980}, - {0.0052286, 0.7165948, -0.2454491}, - {-0.0009241, 0.3887461, -0.4794905}, - {0.0001639, 0.0067935, 0.3803921}, - {-0.0001437, -0.0012075, 0.8696801}, - {0.0000154, 0.0001964, 0.0067032}}, + std::vector{ + 0.2428114, 0.1669316, 0.5297067, 0.1580516, 0.0079361, + -0.0002918, -0.0000888, 0.0002968, 0.0010566, 0.0015077, + -0.0027904, 0.0000216, -0.0000066, 0.0000007, -0.0032884, + -0.0078800, 0.3463326, 0.3724033, 0.2227741, 0.1494521, + 0.0052286, -0.0009241, 0.0001639, -0.0001437, 0.0000154, + 0.0023119, 0.0090703, 0.0251736, 0.3791761, 0.2660570, + 0.3089784, 0.1226452, 0.0084224, -0.0003599, 0.0001642, + -0.0000602, 0.1075843, 0.0734835, 0.1689908, 0.1128272, + 0.0092148, -0.0919812, -1.0075960, -0.0382176, -0.0127073, + -0.0368389, 0.0632866, -0.0000940, 0.0000671, -0.0000048, + 0.0025950, 0.0061310, -0.1583131, -0.1291347, -0.2498777, + 0.0363409, 0.7165948, 0.3887461, 0.0067935, -0.0012075, + 0.0001964, -0.0004590, -0.0017933, -0.0031474, -0.1168373, + -0.0629910, -0.1175010, -0.0716590, 0.2787089, 0.4872541, + 0.3562264, 0.0533408, 0.0559522, 0.0381921, 0.0711541, + 0.0697926, 0.0972063, 0.0153991, -0.7804026, 0.0482299, + 0.1961093, -0.6079659, 1.5213946, 0.0036936, 0.0003928, + 0.0000160, -0.0012358, -0.0029311, 0.0582957, 0.0330569, + 0.1324464, -0.0622980, -0.2454491, -0.4794905, 0.3803921, + 0.8696801, 0.0067032, -0.0232348, -0.0158374, -0.0277235, + -0.0302564, -0.0516256, -0.0158612, 0.3519734, -0.1126817, + -1.0471199, -0.8304720, 1.1652563, 0.8502204, 0.3948471, + 0.0015481}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2264,17 +2623,30 @@ static const std::map k99l_cation{ 10.862802, 8.442859, 6.230335, 3.541145, 2.200444, 1.415655, 1.104770}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, - std::vector>{{0.0023119, -0.0004590}, - {0.0090703, -0.0017933}, - {0.0251736, -0.0031474}, - {0.3791761, -0.1168373}, - {0.2660570, -0.0629910}, - {0.3089784, -0.1175010}, - {0.1226452, -0.0716590}, - {0.0084224, 0.2787089}, - {-0.0003599, 0.4872541}, - {0.0001642, 0.3562264}, - {-0.0000602, 0.0533408}}, + std::vector{ + 0.2428114, 0.1669316, 0.5297067, 0.1580516, 0.0079361, + -0.0002918, -0.0000888, 0.0002968, 0.0010566, 0.0015077, + -0.0027904, 0.0000216, -0.0000066, 0.0000007, -0.0032884, + -0.0078800, 0.3463326, 0.3724033, 0.2227741, 0.1494521, + 0.0052286, -0.0009241, 0.0001639, -0.0001437, 0.0000154, + 0.0023119, 0.0090703, 0.0251736, 0.3791761, 0.2660570, + 0.3089784, 0.1226452, 0.0084224, -0.0003599, 0.0001642, + -0.0000602, 0.1075843, 0.0734835, 0.1689908, 0.1128272, + 0.0092148, -0.0919812, -1.0075960, -0.0382176, -0.0127073, + -0.0368389, 0.0632866, -0.0000940, 0.0000671, -0.0000048, + 0.0025950, 0.0061310, -0.1583131, -0.1291347, -0.2498777, + 0.0363409, 0.7165948, 0.3887461, 0.0067935, -0.0012075, + 0.0001964, -0.0004590, -0.0017933, -0.0031474, -0.1168373, + -0.0629910, -0.1175010, -0.0716590, 0.2787089, 0.4872541, + 0.3562264, 0.0533408, 0.0559522, 0.0381921, 0.0711541, + 0.0697926, 0.0972063, 0.0153991, -0.7804026, 0.0482299, + 0.1961093, -0.6079659, 1.5213946, 0.0036936, 0.0003928, + 0.0000160, -0.0012358, -0.0029311, 0.0582957, 0.0330569, + 0.1324464, -0.0622980, -0.2454491, -0.4794905, 0.3803921, + 0.8696801, 0.0067032, -0.0232348, -0.0158374, -0.0277235, + -0.0302564, -0.0516256, -0.0158612, 0.3519734, -0.1126817, + -1.0471199, -0.8304720, 1.1652563, 0.8502204, 0.3948471, + 0.0015481}, std::vector{5, 5}, std::vector{5, 0})})}, {43, SlaterTypeAtom( @@ -2296,22 +2668,32 @@ static const std::map k99l_cation{ 1.010253, 1.009785}, std::vector{2, 3, 1, 4, 4, 2, 2, 3, 3, 4, 2, 3, 2, 3}, - std::vector>{ - {0.0236719, -0.0483387, 0.0236122, -0.0102169, 0.0032264}, - {0.0362553, -0.0668604, 0.0331445, -0.0145461, 0.0045900}, - {0.9264112, -0.2961286, 0.1255338, -0.0501783, 0.0155741}, - {-0.0307091, 0.1372237, -0.0679702, 0.0287014, -0.0091541}, - {-0.0117065, 0.1717360, -0.1497605, 0.0880150, -0.0293672}, - {0.0691396, 0.4551932, -0.1821582, 0.1139048, -0.0391077}, - {-0.0016270, 0.3565580, -0.2921268, 0.0238320, 0.0022333}, - {0.0004401, -0.0011032, 0.9120836, -0.3681955, 0.1114915}, - {-0.0003527, 0.0016908, 0.3013310, -0.7526050, 0.2950714}, - {-0.0001386, 0.0005443, -0.0025622, -0.1628207, - -0.0070789}, - {0.0001768, -0.0008705, 0.0082201, 1.6233489, -0.7981527}, - {0.0000923, -0.0002815, 0.0004739, 0.0052523, -0.3499030}, - {-0.0000792, 0.0002209, -0.0003649, -0.0055635, 1.4187924}, - {0.0000334, -0.0000989, 0.0001441, -0.0001872, 0.0752041}}, + std::vector{ + 0.0236719, 0.0362553, 0.9264112, -0.0307091, -0.0117065, + 0.0691396, -0.0016270, 0.0004401, -0.0003527, -0.0001386, + 0.0001768, 0.0000923, -0.0000792, 0.0000334, -0.0040050, + -0.0091336, 0.3484572, 0.3512090, 0.1627990, 0.2293541, + 0.0059663, -0.0010867, 0.0001524, -0.0001351, 0.0000102, + 0.0021140, 0.0084309, 0.0224561, 0.3910834, 0.2796358, + 0.2781394, 0.1264591, 0.0094279, -0.0002445, 0.0000699, + -0.0000092, -0.0483387, -0.0668604, -0.2961286, 0.1372237, + 0.1717360, 0.4551932, 0.3565580, -0.0011032, 0.0016908, + 0.0005443, -0.0008705, -0.0002815, 0.0002209, -0.0000989, + 0.0032859, 0.0073964, -0.1625861, -0.0962222, -0.2176192, + -0.0440209, 0.7081094, 0.4107727, 0.0073977, -0.0016141, + 0.0001247, -0.0004487, -0.0017880, -0.0027313, -0.1324984, + -0.0728155, -0.1238812, -0.0826318, 0.2762275, 0.5334157, + 0.3622873, 0.0072198, 0.0236122, 0.0331445, 0.1255338, + -0.0679702, -0.1497605, -0.1821582, -0.2921268, 0.9120836, + 0.3013310, -0.0025622, 0.0082201, 0.0004739, -0.0003649, + 0.0001441, -0.0016951, -0.0038277, 0.0626702, 0.0112120, + 0.1316264, -0.0287739, -0.2503335, -0.5074785, 0.4202982, + 0.8439390, 0.0045077, -0.0102169, -0.0145461, -0.0501783, + 0.0287014, 0.0880150, 0.1139048, 0.0238320, -0.3681955, + -0.7526050, -0.1628207, 1.6233489, 0.0052523, -0.0055635, + -0.0001872, 0.0032264, 0.0045900, 0.0155741, -0.0091541, + -0.0293672, -0.0391077, 0.0022333, 0.1114915, 0.2950714, + -0.0070789, -0.7981527, -0.3499030, 1.4187924, 0.0752041}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -2320,18 +2702,32 @@ static const std::map k99l_cation{ 22.027894, 17.679727, 9.789992, 7.317539, 3.784492, 2.316428, 1.009785}, std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0040050, 0.0032859, -0.0016951}, - {-0.0091336, 0.0073964, -0.0038277}, - {0.3484572, -0.1625861, 0.0626702}, - {0.3512090, -0.0962222, 0.0112120}, - {0.1627990, -0.2176192, 0.1316264}, - {0.2293541, -0.0440209, -0.0287739}, - {0.0059663, 0.7081094, -0.2503335}, - {-0.0010867, 0.4107727, -0.5074785}, - {0.0001524, 0.0073977, 0.4202982}, - {-0.0001351, -0.0016141, 0.8439390}, - {0.0000102, 0.0001247, 0.0045077}}, + std::vector{ + 0.0236719, 0.0362553, 0.9264112, -0.0307091, -0.0117065, + 0.0691396, -0.0016270, 0.0004401, -0.0003527, -0.0001386, + 0.0001768, 0.0000923, -0.0000792, 0.0000334, -0.0040050, + -0.0091336, 0.3484572, 0.3512090, 0.1627990, 0.2293541, + 0.0059663, -0.0010867, 0.0001524, -0.0001351, 0.0000102, + 0.0021140, 0.0084309, 0.0224561, 0.3910834, 0.2796358, + 0.2781394, 0.1264591, 0.0094279, -0.0002445, 0.0000699, + -0.0000092, -0.0483387, -0.0668604, -0.2961286, 0.1372237, + 0.1717360, 0.4551932, 0.3565580, -0.0011032, 0.0016908, + 0.0005443, -0.0008705, -0.0002815, 0.0002209, -0.0000989, + 0.0032859, 0.0073964, -0.1625861, -0.0962222, -0.2176192, + -0.0440209, 0.7081094, 0.4107727, 0.0073977, -0.0016141, + 0.0001247, -0.0004487, -0.0017880, -0.0027313, -0.1324984, + -0.0728155, -0.1238812, -0.0826318, 0.2762275, 0.5334157, + 0.3622873, 0.0072198, 0.0236122, 0.0331445, 0.1255338, + -0.0679702, -0.1497605, -0.1821582, -0.2921268, 0.9120836, + 0.3013310, -0.0025622, 0.0082201, 0.0004739, -0.0003649, + 0.0001441, -0.0016951, -0.0038277, 0.0626702, 0.0112120, + 0.1316264, -0.0287739, -0.2503335, -0.5074785, 0.4202982, + 0.8439390, 0.0045077, -0.0102169, -0.0145461, -0.0501783, + 0.0287014, 0.0880150, 0.1139048, 0.0238320, -0.3681955, + -0.7526050, -0.1628207, 1.6233489, 0.0052523, -0.0055635, + -0.0001872, 0.0032264, 0.0045900, 0.0155741, -0.0091541, + -0.0293672, -0.0391077, 0.0022333, 0.1114915, 0.2950714, + -0.0070789, -0.7981527, -0.3499030, 1.4187924, 0.0752041}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2339,17 +2735,32 @@ static const std::map k99l_cation{ 11.054045, 8.765156, 6.597644, 3.852519, 2.437104, 1.563023, 1.009785}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, - std::vector>{{0.0021140, -0.0004487}, - {0.0084309, -0.0017880}, - {0.0224561, -0.0027313}, - {0.3910834, -0.1324984}, - {0.2796358, -0.0728155}, - {0.2781394, -0.1238812}, - {0.1264591, -0.0826318}, - {0.0094279, 0.2762275}, - {-0.0002445, 0.5334157}, - {0.0000699, 0.3622873}, - {-0.0000092, 0.0072198}}, + std::vector{ + 0.0236719, 0.0362553, 0.9264112, -0.0307091, -0.0117065, + 0.0691396, -0.0016270, 0.0004401, -0.0003527, -0.0001386, + 0.0001768, 0.0000923, -0.0000792, 0.0000334, -0.0040050, + -0.0091336, 0.3484572, 0.3512090, 0.1627990, 0.2293541, + 0.0059663, -0.0010867, 0.0001524, -0.0001351, 0.0000102, + 0.0021140, 0.0084309, 0.0224561, 0.3910834, 0.2796358, + 0.2781394, 0.1264591, 0.0094279, -0.0002445, 0.0000699, + -0.0000092, -0.0483387, -0.0668604, -0.2961286, 0.1372237, + 0.1717360, 0.4551932, 0.3565580, -0.0011032, 0.0016908, + 0.0005443, -0.0008705, -0.0002815, 0.0002209, -0.0000989, + 0.0032859, 0.0073964, -0.1625861, -0.0962222, -0.2176192, + -0.0440209, 0.7081094, 0.4107727, 0.0073977, -0.0016141, + 0.0001247, -0.0004487, -0.0017880, -0.0027313, -0.1324984, + -0.0728155, -0.1238812, -0.0826318, 0.2762275, 0.5334157, + 0.3622873, 0.0072198, 0.0236122, 0.0331445, 0.1255338, + -0.0679702, -0.1497605, -0.1821582, -0.2921268, 0.9120836, + 0.3013310, -0.0025622, 0.0082201, 0.0004739, -0.0003649, + 0.0001441, -0.0016951, -0.0038277, 0.0626702, 0.0112120, + 0.1316264, -0.0287739, -0.2503335, -0.5074785, 0.4202982, + 0.8439390, 0.0045077, -0.0102169, -0.0145461, -0.0501783, + 0.0287014, 0.0880150, 0.1139048, 0.0238320, -0.3681955, + -0.7526050, -0.1628207, 1.6233489, 0.0052523, -0.0055635, + -0.0001872, 0.0032264, 0.0045900, 0.0155741, -0.0091541, + -0.0293672, -0.0391077, 0.0022333, 0.1114915, 0.2950714, + -0.0070789, -0.7981527, -0.3499030, 1.4187924, 0.0752041}, std::vector{5, 5}, std::vector{5, 0})})}, {44, SlaterTypeAtom( @@ -2368,21 +2779,30 @@ static const std::map k99l_cation{ 11.204522, 11.202035, 8.027154, 4.223517, 2.734310, 1.167416}, std::vector{2, 3, 1, 3, 3, 4, 2, 4, 3, 4, 3, 3, 2, 2}, - std::vector>{ - {0.1791679, 0.1232829, 0.0542101, -0.0206093}, - {0.1480122, 0.1019294, 0.0446273, -0.0170118}, - {0.6392339, 0.2047137, 0.0872987, -0.0350962}, - {0.0968192, 0.1686445, 0.0775141, -0.0283774}, - {-0.1003045, 0.2730322, 0.0836706, -0.0232034}, - {-0.0723659, 0.1754813, -0.0487716, 0.0207137}, - {0.1736176, -1.6089906, -0.7274971, 0.2561544}, - {-0.0118142, -0.0191037, -0.0568524, -0.0968665}, - {0.0115280, -0.0050933, 0.5378679, 0.0446249}, - {-0.0048459, 0.0008659, 0.2447690, -0.2330848}, - {0.0006163, -0.0001650, 0.4602255, -0.6621862}, - {-0.0000265, 0.0001837, 0.0056119, 0.5327631}, - {0.0000143, -0.0000222, 0.0002202, 0.8273787}, - {-0.0000006, 0.0000029, 0.0000512, 0.0014500}}, + std::vector{ + 0.1791679, 0.1480122, 0.6392339, 0.0968192, -0.1003045, + -0.0723659, 0.1736176, -0.0118142, 0.0115280, -0.0048459, + 0.0006163, -0.0000265, 0.0000143, -0.0000006, -0.0045575, + -0.0099379, 0.3326425, 0.2991799, 0.2394590, 0.2232088, + 0.0058703, -0.0011210, 0.0001290, -0.0001297, 0.0000105, + 0.0024453, 0.0091216, 0.0274107, 0.4012721, 0.2630635, + 0.2932569, 0.1116493, 0.0059421, 0.0003510, 0.0001443, + 0.0000460, 0.1232829, 0.1019294, 0.2047137, 0.1686445, + 0.2730322, 0.1754813, -1.6089906, -0.0191037, -0.0050933, + 0.0008659, -0.0001650, 0.0001837, -0.0000222, 0.0000029, + 0.0036738, 0.0079666, -0.1570746, -0.0846934, -0.2252312, + -0.0648898, 0.7031403, 0.4205376, 0.0084384, -0.0013621, + 0.0002325, -0.0005226, -0.0019431, -0.0039495, -0.1363980, + -0.0608944, -0.1420706, -0.0548364, 0.3354492, 0.4785517, + 0.3262991, 0.0456467, 0.0542101, 0.0446273, 0.0872987, + 0.0775141, 0.0836706, -0.0487716, -0.7274971, -0.0568524, + 0.5378679, 0.2447690, 0.4602255, 0.0056119, 0.0002202, + 0.0000512, -0.0019418, -0.0042299, 0.0615651, 0.0103489, + 0.1271941, -0.0160576, -0.2431654, -0.5306555, 0.4079783, + 0.8641498, 0.0068259, -0.0206093, -0.0170118, -0.0350962, + -0.0283774, -0.0232034, 0.0207137, 0.2561544, -0.0968665, + 0.0446249, -0.2330848, -0.6621862, 0.5327631, 0.8273787, + 0.0014500}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -2390,18 +2810,30 @@ static const std::map k99l_cation{ 23.034579, 18.098323, 10.126508, 7.633018, 4.046388, 2.387330, 1.167416}, std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0045575, 0.0036738, -0.0019418}, - {-0.0099379, 0.0079666, -0.0042299}, - {0.3326425, -0.1570746, 0.0615651}, - {0.2991799, -0.0846934, 0.0103489}, - {0.2394590, -0.2252312, 0.1271941}, - {0.2232088, -0.0648898, -0.0160576}, - {0.0058703, 0.7031403, -0.2431654}, - {-0.0011210, 0.4205376, -0.5306555}, - {0.0001290, 0.0084384, 0.4079783}, - {-0.0001297, -0.0013621, 0.8641498}, - {0.0000105, 0.0002325, 0.0068259}}, + std::vector{ + 0.1791679, 0.1480122, 0.6392339, 0.0968192, -0.1003045, + -0.0723659, 0.1736176, -0.0118142, 0.0115280, -0.0048459, + 0.0006163, -0.0000265, 0.0000143, -0.0000006, -0.0045575, + -0.0099379, 0.3326425, 0.2991799, 0.2394590, 0.2232088, + 0.0058703, -0.0011210, 0.0001290, -0.0001297, 0.0000105, + 0.0024453, 0.0091216, 0.0274107, 0.4012721, 0.2630635, + 0.2932569, 0.1116493, 0.0059421, 0.0003510, 0.0001443, + 0.0000460, 0.1232829, 0.1019294, 0.2047137, 0.1686445, + 0.2730322, 0.1754813, -1.6089906, -0.0191037, -0.0050933, + 0.0008659, -0.0001650, 0.0001837, -0.0000222, 0.0000029, + 0.0036738, 0.0079666, -0.1570746, -0.0846934, -0.2252312, + -0.0648898, 0.7031403, 0.4205376, 0.0084384, -0.0013621, + 0.0002325, -0.0005226, -0.0019431, -0.0039495, -0.1363980, + -0.0608944, -0.1420706, -0.0548364, 0.3354492, 0.4785517, + 0.3262991, 0.0456467, 0.0542101, 0.0446273, 0.0872987, + 0.0775141, 0.0836706, -0.0487716, -0.7274971, -0.0568524, + 0.5378679, 0.2447690, 0.4602255, 0.0056119, 0.0002202, + 0.0000512, -0.0019418, -0.0042299, 0.0615651, 0.0103489, + 0.1271941, -0.0160576, -0.2431654, -0.5306555, 0.4079783, + 0.8641498, 0.0068259, -0.0206093, -0.0170118, -0.0350962, + -0.0283774, -0.0232034, 0.0207137, 0.2561544, -0.0968665, + 0.0446249, -0.2330848, -0.6621862, 0.5327631, 0.8273787, + 0.0014500}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2409,17 +2841,30 @@ static const std::map k99l_cation{ 11.367159, 9.051785, 6.719894, 3.829794, 2.413988, 1.540748, 1.167416}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, - std::vector>{{0.0024453, -0.0005226}, - {0.0091216, -0.0019431}, - {0.0274107, -0.0039495}, - {0.4012721, -0.1363980}, - {0.2630635, -0.0608944}, - {0.2932569, -0.1420706}, - {0.1116493, -0.0548364}, - {0.0059421, 0.3354492}, - {0.0003510, 0.4785517}, - {0.0001443, 0.3262991}, - {0.0000460, 0.0456467}}, + std::vector{ + 0.1791679, 0.1480122, 0.6392339, 0.0968192, -0.1003045, + -0.0723659, 0.1736176, -0.0118142, 0.0115280, -0.0048459, + 0.0006163, -0.0000265, 0.0000143, -0.0000006, -0.0045575, + -0.0099379, 0.3326425, 0.2991799, 0.2394590, 0.2232088, + 0.0058703, -0.0011210, 0.0001290, -0.0001297, 0.0000105, + 0.0024453, 0.0091216, 0.0274107, 0.4012721, 0.2630635, + 0.2932569, 0.1116493, 0.0059421, 0.0003510, 0.0001443, + 0.0000460, 0.1232829, 0.1019294, 0.2047137, 0.1686445, + 0.2730322, 0.1754813, -1.6089906, -0.0191037, -0.0050933, + 0.0008659, -0.0001650, 0.0001837, -0.0000222, 0.0000029, + 0.0036738, 0.0079666, -0.1570746, -0.0846934, -0.2252312, + -0.0648898, 0.7031403, 0.4205376, 0.0084384, -0.0013621, + 0.0002325, -0.0005226, -0.0019431, -0.0039495, -0.1363980, + -0.0608944, -0.1420706, -0.0548364, 0.3354492, 0.4785517, + 0.3262991, 0.0456467, 0.0542101, 0.0446273, 0.0872987, + 0.0775141, 0.0836706, -0.0487716, -0.7274971, -0.0568524, + 0.5378679, 0.2447690, 0.4602255, 0.0056119, 0.0002202, + 0.0000512, -0.0019418, -0.0042299, 0.0615651, 0.0103489, + 0.1271941, -0.0160576, -0.2431654, -0.5306555, 0.4079783, + 0.8641498, 0.0068259, -0.0206093, -0.0170118, -0.0350962, + -0.0283774, -0.0232034, 0.0207137, 0.2561544, -0.0968665, + 0.0446249, -0.2330848, -0.6621862, 0.5327631, 0.8273787, + 0.0014500}, std::vector{5, 5}, std::vector{5, 2})})}, {45, SlaterTypeAtom( @@ -2438,21 +2883,30 @@ static const std::map k99l_cation{ 10.124838, 7.383255, 7.377173, 4.176825, 3.009481, 1.204957}, std::vector{2, 3, 1, 4, 2, 2, 3, 3, 3, 3, 4, 3, 3, 2}, - std::vector>{ - {0.1071012, -0.0449481, 0.0209247, -0.0092449}, - {0.1086305, -0.0449612, 0.0207145, -0.0089484}, - {0.6578003, -0.2110404, 0.0905210, -0.0368527}, - {-0.0853189, 0.0640321, -0.0372273, 0.0202779}, - {0.4541279, -0.0045013, -0.2116931, 0.1937841}, - {-0.2336741, -0.0130796, 0.3338979, -0.3027790}, - {0.0498724, 0.6072363, -0.4445570, 0.2620081}, - {-0.0012238, 0.3892791, -0.3220519, 0.1230201}, - {0.0000119, 0.0104256, 1.0094401, -0.2871978}, - {-0.0000255, -0.0065134, 0.2256024, -0.8202565}, - {0.0000114, 0.0026522, -0.0193837, 0.3925951}, - {0.0000037, -0.0003493, 0.0028580, 0.8845411}, - {-0.0000007, 0.0000600, 0.0005811, 0.3109005}, - {0.0000001, -0.0000057, 0.0000010, 0.0011770}}, + std::vector{ + 0.1071012, 0.1086305, 0.6578003, -0.0853189, 0.4541279, + -0.2336741, 0.0498724, -0.0012238, 0.0000119, -0.0000255, + 0.0000114, 0.0000037, -0.0000007, 0.0000001, -0.0046486, + -0.0101311, 0.3298160, 0.2440335, 0.2846288, 0.2367650, + 0.0049117, -0.0006557, -0.0000520, -0.0000224, -0.0000047, + 0.0027216, 0.0101854, 0.0352336, 0.4024365, 0.2370888, + 0.3083209, 0.1108499, 0.0045969, 0.0007399, 0.0000766, + 0.0001085, -0.0449481, -0.0449612, -0.2110404, 0.0640321, + -0.0045013, -0.0130796, 0.6072363, 0.3892791, 0.0104256, + -0.0065134, 0.0026522, -0.0003493, 0.0000600, -0.0000057, + 0.0037822, 0.0081678, -0.1572347, -0.0585198, -0.2344154, + -0.0921999, 0.7075393, 0.4221176, 0.0088603, -0.0011526, + 0.0002251, -0.0005770, -0.0021640, -0.0051951, -0.1456529, + -0.0459645, -0.1634305, -0.0402472, 0.3670030, 0.4704867, + 0.3057563, 0.0377505, 0.0209247, 0.0207145, 0.0905210, + -0.0372273, -0.2116931, 0.3338979, -0.4445570, -0.3220519, + 1.0094401, 0.2256024, -0.0193837, 0.0028580, 0.0005811, + 0.0000010, -0.0020453, -0.0044258, 0.0627652, -0.0003663, + 0.1288607, -0.0002297, -0.2478958, -0.5507291, 0.4114183, + 0.8739274, 0.0069339, -0.0092449, -0.0089484, -0.0368527, + 0.0202779, 0.1937841, -0.3027790, 0.2620081, 0.1230201, + -0.2871978, -0.8202565, 0.3925951, 0.8845411, 0.3109005, + 0.0011770}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -2460,18 +2914,30 @@ static const std::map k99l_cation{ 24.386089, 18.626594, 10.451995, 7.915398, 4.257851, 2.495199, 1.204957}, std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0046486, 0.0037822, -0.0020453}, - {-0.0101311, 0.0081678, -0.0044258}, - {0.3298160, -0.1572347, 0.0627652}, - {0.2440335, -0.0585198, -0.0003663}, - {0.2846288, -0.2344154, 0.1288607}, - {0.2367650, -0.0921999, -0.0002297}, - {0.0049117, 0.7075393, -0.2478958}, - {-0.0006557, 0.4221176, -0.5507291}, - {-0.0000520, 0.0088603, 0.4114183}, - {-0.0000224, -0.0011526, 0.8739274}, - {-0.0000047, 0.0002251, 0.0069339}}, + std::vector{ + 0.1071012, 0.1086305, 0.6578003, -0.0853189, 0.4541279, + -0.2336741, 0.0498724, -0.0012238, 0.0000119, -0.0000255, + 0.0000114, 0.0000037, -0.0000007, 0.0000001, -0.0046486, + -0.0101311, 0.3298160, 0.2440335, 0.2846288, 0.2367650, + 0.0049117, -0.0006557, -0.0000520, -0.0000224, -0.0000047, + 0.0027216, 0.0101854, 0.0352336, 0.4024365, 0.2370888, + 0.3083209, 0.1108499, 0.0045969, 0.0007399, 0.0000766, + 0.0001085, -0.0449481, -0.0449612, -0.2110404, 0.0640321, + -0.0045013, -0.0130796, 0.6072363, 0.3892791, 0.0104256, + -0.0065134, 0.0026522, -0.0003493, 0.0000600, -0.0000057, + 0.0037822, 0.0081678, -0.1572347, -0.0585198, -0.2344154, + -0.0921999, 0.7075393, 0.4221176, 0.0088603, -0.0011526, + 0.0002251, -0.0005770, -0.0021640, -0.0051951, -0.1456529, + -0.0459645, -0.1634305, -0.0402472, 0.3670030, 0.4704867, + 0.3057563, 0.0377505, 0.0209247, 0.0207145, 0.0905210, + -0.0372273, -0.2116931, 0.3338979, -0.4445570, -0.3220519, + 1.0094401, 0.2256024, -0.0193837, 0.0028580, 0.0005811, + 0.0000010, -0.0020453, -0.0044258, 0.0627652, -0.0003663, + 0.1288607, -0.0002297, -0.2478958, -0.5507291, 0.4114183, + 0.8739274, 0.0069339, -0.0092449, -0.0089484, -0.0368527, + 0.0202779, 0.1937841, -0.3027790, 0.2620081, 0.1230201, + -0.2871978, -0.8202565, 0.3925951, 0.8845411, 0.3109005, + 0.0011770}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2479,17 +2945,30 @@ static const std::map k99l_cation{ 11.800818, 9.470982, 6.973715, 3.912689, 2.482661, 1.589713, 1.204957}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, - std::vector>{{0.0027216, -0.0005770}, - {0.0101854, -0.0021640}, - {0.0352336, -0.0051951}, - {0.4024365, -0.1456529}, - {0.2370888, -0.0459645}, - {0.3083209, -0.1634305}, - {0.1108499, -0.0402472}, - {0.0045969, 0.3670030}, - {0.0007399, 0.4704867}, - {0.0000766, 0.3057563}, - {0.0001085, 0.0377505}}, + std::vector{ + 0.1071012, 0.1086305, 0.6578003, -0.0853189, 0.4541279, + -0.2336741, 0.0498724, -0.0012238, 0.0000119, -0.0000255, + 0.0000114, 0.0000037, -0.0000007, 0.0000001, -0.0046486, + -0.0101311, 0.3298160, 0.2440335, 0.2846288, 0.2367650, + 0.0049117, -0.0006557, -0.0000520, -0.0000224, -0.0000047, + 0.0027216, 0.0101854, 0.0352336, 0.4024365, 0.2370888, + 0.3083209, 0.1108499, 0.0045969, 0.0007399, 0.0000766, + 0.0001085, -0.0449481, -0.0449612, -0.2110404, 0.0640321, + -0.0045013, -0.0130796, 0.6072363, 0.3892791, 0.0104256, + -0.0065134, 0.0026522, -0.0003493, 0.0000600, -0.0000057, + 0.0037822, 0.0081678, -0.1572347, -0.0585198, -0.2344154, + -0.0921999, 0.7075393, 0.4221176, 0.0088603, -0.0011526, + 0.0002251, -0.0005770, -0.0021640, -0.0051951, -0.1456529, + -0.0459645, -0.1634305, -0.0402472, 0.3670030, 0.4704867, + 0.3057563, 0.0377505, 0.0209247, 0.0207145, 0.0905210, + -0.0372273, -0.2116931, 0.3338979, -0.4445570, -0.3220519, + 1.0094401, 0.2256024, -0.0193837, 0.0028580, 0.0005811, + 0.0000010, -0.0020453, -0.0044258, 0.0627652, -0.0003663, + 0.1288607, -0.0002297, -0.2478958, -0.5507291, 0.4114183, + 0.8739274, 0.0069339, -0.0092449, -0.0089484, -0.0368527, + 0.0202779, 0.1937841, -0.3027790, 0.2620081, 0.1230201, + -0.2871978, -0.8202565, 0.3925951, 0.8845411, 0.3109005, + 0.0011770}, std::vector{5, 5}, std::vector{5, 3})})}, {46, SlaterTypeAtom( @@ -2508,21 +2987,30 @@ static const std::map k99l_cation{ 13.463015, 12.999127, 8.737583, 4.594464, 2.953575, 1.242716}, std::vector{2, 3, 1, 3, 3, 4, 2, 4, 3, 4, 3, 3, 2, 2}, - std::vector>{ - {0.2018204, -0.0970988, 0.0500081, -0.0214682}, - {0.1537354, -0.0726376, 0.0375038, -0.0160120}, - {0.5795954, -0.1862663, 0.0803352, -0.0330746}, - {0.1546098, -0.1141952, 0.0639958, -0.0282879}, - {0.0067230, -0.0228669, 0.0791030, -0.0420370}, - {0.0027647, 0.0825778, 0.0245298, -0.0243930}, - {-0.0033387, 1.0300181, -0.7038575, 0.3099391}, - {0.0033351, 0.0115603, 0.1983130, -0.1549859}, - {-0.0043117, 0.0188292, -0.1920318, 0.2187004}, - {0.0016088, -0.0026725, 0.5880246, -0.2442546}, - {-0.0002634, 0.0004227, 0.5696696, -0.8014019}, - {0.0000391, -0.0002288, 0.0067751, 0.5353046}, - {-0.0000210, 0.0000387, 0.0001840, 0.8457249}, - {0.0000013, -0.0000040, 0.0000600, 0.0016595}}, + std::vector{ + 0.2018204, 0.1537354, 0.5795954, 0.1546098, 0.0067230, + 0.0027647, -0.0033387, 0.0033351, -0.0043117, 0.0016088, + -0.0002634, 0.0000391, -0.0000210, 0.0000013, -0.0103460, + -0.0177789, 0.3264580, 0.0987869, 0.3963705, 0.2860596, + 0.0073168, -0.0017500, 0.0001995, -0.0001796, 0.0000143, + 0.0025833, 0.0097341, 0.0335069, 0.4078367, 0.2570812, + 0.2709085, 0.1207242, 0.0067498, 0.0002826, 0.0005217, + -0.0000039, -0.0970988, -0.0726376, -0.1862663, -0.1141952, + -0.0228669, 0.0825778, 1.0300181, 0.0115603, 0.0188292, + -0.0026725, 0.0004227, -0.0002288, 0.0000387, -0.0000040, + 0.0094480, 0.0162023, -0.1689295, 0.0176015, -0.2734691, + -0.1405867, 0.7019128, 0.4334627, 0.0097966, -0.0012499, + 0.0002474, -0.0005500, -0.0020708, -0.0047590, -0.1523392, + -0.0490615, -0.1660975, -0.0360650, 0.3893690, 0.4753941, + 0.2870992, 0.0292005, 0.0500081, 0.0375038, 0.0803352, + 0.0639958, 0.0791030, 0.0245298, -0.7038575, 0.1983130, + -0.1920318, 0.5880246, 0.5696696, 0.0067751, 0.0001840, + 0.0000600, -0.0056890, -0.0097711, 0.0740768, -0.0363091, + 0.1456666, 0.0242189, -0.2483983, -0.5705612, 0.4142719, + 0.8796408, 0.0074480, -0.0214682, -0.0160120, -0.0330746, + -0.0282879, -0.0420370, -0.0243930, 0.3099391, -0.1549859, + 0.2187004, -0.2442546, -0.8014019, 0.5353046, 0.8457249, + 0.0016595}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -2530,18 +3018,30 @@ static const std::map k99l_cation{ 26.841348, 19.603644, 10.803310, 8.224438, 4.449596, 2.601753, 1.242716}, std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0103460, 0.0094480, -0.0056890}, - {-0.0177789, 0.0162023, -0.0097711}, - {0.3264580, -0.1689295, 0.0740768}, - {0.0987869, 0.0176015, -0.0363091}, - {0.3963705, -0.2734691, 0.1456666}, - {0.2860596, -0.1405867, 0.0242189}, - {0.0073168, 0.7019128, -0.2483983}, - {-0.0017500, 0.4334627, -0.5705612}, - {0.0001995, 0.0097966, 0.4142719}, - {-0.0001796, -0.0012499, 0.8796408}, - {0.0000143, 0.0002474, 0.0074480}}, + std::vector{ + 0.2018204, 0.1537354, 0.5795954, 0.1546098, 0.0067230, + 0.0027647, -0.0033387, 0.0033351, -0.0043117, 0.0016088, + -0.0002634, 0.0000391, -0.0000210, 0.0000013, -0.0103460, + -0.0177789, 0.3264580, 0.0987869, 0.3963705, 0.2860596, + 0.0073168, -0.0017500, 0.0001995, -0.0001796, 0.0000143, + 0.0025833, 0.0097341, 0.0335069, 0.4078367, 0.2570812, + 0.2709085, 0.1207242, 0.0067498, 0.0002826, 0.0005217, + -0.0000039, -0.0970988, -0.0726376, -0.1862663, -0.1141952, + -0.0228669, 0.0825778, 1.0300181, 0.0115603, 0.0188292, + -0.0026725, 0.0004227, -0.0002288, 0.0000387, -0.0000040, + 0.0094480, 0.0162023, -0.1689295, 0.0176015, -0.2734691, + -0.1405867, 0.7019128, 0.4334627, 0.0097966, -0.0012499, + 0.0002474, -0.0005500, -0.0020708, -0.0047590, -0.1523392, + -0.0490615, -0.1660975, -0.0360650, 0.3893690, 0.4753941, + 0.2870992, 0.0292005, 0.0500081, 0.0375038, 0.0803352, + 0.0639958, 0.0791030, 0.0245298, -0.7038575, 0.1983130, + -0.1920318, 0.5880246, 0.5696696, 0.0067751, 0.0001840, + 0.0000600, -0.0056890, -0.0097711, 0.0740768, -0.0363091, + 0.1456666, 0.0242189, -0.2483983, -0.5705612, 0.4142719, + 0.8796408, 0.0074480, -0.0214682, -0.0160120, -0.0330746, + -0.0282879, -0.0420370, -0.0243930, 0.3099391, -0.1549859, + 0.2187004, -0.2442546, -0.8014019, 0.5353046, 0.8457249, + 0.0016595}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2549,17 +3049,30 @@ static const std::map k99l_cation{ 11.992854, 9.829564, 7.410295, 4.055826, 2.560909, 1.630550, 1.242716}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, - std::vector>{{0.0025833, -0.0005500}, - {0.0097341, -0.0020708}, - {0.0335069, -0.0047590}, - {0.4078367, -0.1523392}, - {0.2570812, -0.0490615}, - {0.2709085, -0.1660975}, - {0.1207242, -0.0360650}, - {0.0067498, 0.3893690}, - {0.0002826, 0.4753941}, - {0.0005217, 0.2870992}, - {-0.0000039, 0.0292005}}, + std::vector{ + 0.2018204, 0.1537354, 0.5795954, 0.1546098, 0.0067230, + 0.0027647, -0.0033387, 0.0033351, -0.0043117, 0.0016088, + -0.0002634, 0.0000391, -0.0000210, 0.0000013, -0.0103460, + -0.0177789, 0.3264580, 0.0987869, 0.3963705, 0.2860596, + 0.0073168, -0.0017500, 0.0001995, -0.0001796, 0.0000143, + 0.0025833, 0.0097341, 0.0335069, 0.4078367, 0.2570812, + 0.2709085, 0.1207242, 0.0067498, 0.0002826, 0.0005217, + -0.0000039, -0.0970988, -0.0726376, -0.1862663, -0.1141952, + -0.0228669, 0.0825778, 1.0300181, 0.0115603, 0.0188292, + -0.0026725, 0.0004227, -0.0002288, 0.0000387, -0.0000040, + 0.0094480, 0.0162023, -0.1689295, 0.0176015, -0.2734691, + -0.1405867, 0.7019128, 0.4334627, 0.0097966, -0.0012499, + 0.0002474, -0.0005500, -0.0020708, -0.0047590, -0.1523392, + -0.0490615, -0.1660975, -0.0360650, 0.3893690, 0.4753941, + 0.2870992, 0.0292005, 0.0500081, 0.0375038, 0.0803352, + 0.0639958, 0.0791030, 0.0245298, -0.7038575, 0.1983130, + -0.1920318, 0.5880246, 0.5696696, 0.0067751, 0.0001840, + 0.0000600, -0.0056890, -0.0097711, 0.0740768, -0.0363091, + 0.1456666, 0.0242189, -0.2483983, -0.5705612, 0.4142719, + 0.8796408, 0.0074480, -0.0214682, -0.0160120, -0.0330746, + -0.0282879, -0.0420370, -0.0243930, 0.3099391, -0.1549859, + 0.2187004, -0.2442546, -0.8014019, 0.5353046, 0.8457249, + 0.0016595}, std::vector{5, 5}, std::vector{5, 4})})}, {47, SlaterTypeAtom( @@ -2578,21 +3091,30 @@ static const std::map k99l_cation{ 12.923312, 12.019269, 7.600018, 3.561582, 2.418015, 1.284773}, std::vector{1, 2, 2, 3, 4, 4, 2, 3, 3, 4, 2, 2, 1, 2}, - std::vector>{ - {-0.3376442, 0.1086918, 0.0471120, -0.0222314}, - {-0.0857809, 0.0268566, 0.0117398, -0.0055849}, - {-0.5008874, 0.2053896, 0.0909734, -0.0431802}, - {-0.1699084, 0.1182025, 0.0557643, -0.0271832}, - {0.0127512, -0.0504422, -0.0130550, 0.0033385}, - {0.0096268, -0.1351971, -0.0811930, 0.0420014}, - {-0.0472836, -0.5191002, -0.2828634, 0.1416154}, - {0.0025700, -0.4343667, -0.4314174, 0.2702443}, - {-0.0003137, -0.0159702, 0.2386286, 0.3210625}, - {0.0002702, 0.0023666, 0.4161500, -0.1154766}, - {-0.0001834, -0.0002726, 0.6169098, -1.7400495}, - {0.0000255, 0.0002857, 0.0022902, 1.0643406}, - {-0.0000268, -0.0001337, 0.0022665, 0.6623517}, - {0.0000007, 0.0000029, -0.0000292, 0.0000744}}, + std::vector{ + -0.3376442, -0.0857809, -0.5008874, -0.1699084, 0.0127512, + 0.0096268, -0.0472836, 0.0025700, -0.0003137, 0.0002702, + -0.0001834, 0.0000255, -0.0000268, 0.0000007, 0.0097705, + 0.0359924, 0.0397502, -0.9205467, -0.1879899, -0.0026539, + -0.0004771, 0.0008558, -0.0003739, 0.0001694, -0.0000112, + 0.0026889, 0.0100888, 0.0361618, 0.4167390, 0.2373092, + 0.2746241, 0.1236067, 0.0050200, 0.0000264, -0.0000600, + 0.0000366, 0.1086918, 0.0268566, 0.2053896, 0.1182025, + -0.0504422, -0.1351971, -0.5191002, -0.4343667, -0.0159702, + 0.0023666, -0.0002726, 0.0002857, -0.0001337, 0.0000029, + 0.0394441, 0.0790464, 0.0725368, -0.6129768, -0.0734110, + 0.7816821, 0.3350763, 0.0213847, -0.0005927, 0.0011472, + -0.0000017, -0.0005740, -0.0021493, -0.0052381, -0.1608625, + -0.0337440, -0.1832996, -0.0286646, 0.4128593, 0.4652739, + 0.2726433, 0.0285072, 0.0471120, 0.0117398, 0.0909734, + 0.0557643, -0.0130550, -0.0811930, -0.2828634, -0.4314174, + 0.2386286, 0.4161500, 0.6169098, 0.0022902, 0.0022665, + -0.0000292, -0.0279194, -0.0544000, -0.0497524, 0.3012743, + -0.0221252, -0.3215567, -0.6653775, 0.0392216, 0.9617731, + 0.4334011, 0.0027405, -0.0222314, -0.0055849, -0.0431802, + -0.0271832, 0.0033385, 0.0420014, 0.1416154, 0.2702443, + 0.3210625, -0.1154766, -1.7400495, 1.0643406, 0.6623517, + 0.0000744}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -2600,18 +3122,30 @@ static const std::map k99l_cation{ 19.003003, 10.859053, 8.310115, 4.850725, 3.372303, 2.438419, 1.284773}, std::vector{2, 3, 4, 2, 3, 3, 3, 2, 2, 2, 2}, - std::vector>{ - {0.0097705, 0.0394441, -0.0279194}, - {0.0359924, 0.0790464, -0.0544000}, - {0.0397502, 0.0725368, -0.0497524}, - {-0.9205467, -0.6129768, 0.3012743}, - {-0.1879899, -0.0734110, -0.0221252}, - {-0.0026539, 0.7816821, -0.3215567}, - {-0.0004771, 0.3350763, -0.6653775}, - {0.0008558, 0.0213847, 0.0392216}, - {-0.0003739, -0.0005927, 0.9617731}, - {0.0001694, 0.0011472, 0.4334011}, - {-0.0000112, -0.0000017, 0.0027405}}, + std::vector{ + -0.3376442, -0.0857809, -0.5008874, -0.1699084, 0.0127512, + 0.0096268, -0.0472836, 0.0025700, -0.0003137, 0.0002702, + -0.0001834, 0.0000255, -0.0000268, 0.0000007, 0.0097705, + 0.0359924, 0.0397502, -0.9205467, -0.1879899, -0.0026539, + -0.0004771, 0.0008558, -0.0003739, 0.0001694, -0.0000112, + 0.0026889, 0.0100888, 0.0361618, 0.4167390, 0.2373092, + 0.2746241, 0.1236067, 0.0050200, 0.0000264, -0.0000600, + 0.0000366, 0.1086918, 0.0268566, 0.2053896, 0.1182025, + -0.0504422, -0.1351971, -0.5191002, -0.4343667, -0.0159702, + 0.0023666, -0.0002726, 0.0002857, -0.0001337, 0.0000029, + 0.0394441, 0.0790464, 0.0725368, -0.6129768, -0.0734110, + 0.7816821, 0.3350763, 0.0213847, -0.0005927, 0.0011472, + -0.0000017, -0.0005740, -0.0021493, -0.0052381, -0.1608625, + -0.0337440, -0.1832996, -0.0286646, 0.4128593, 0.4652739, + 0.2726433, 0.0285072, 0.0471120, 0.0117398, 0.0909734, + 0.0557643, -0.0130550, -0.0811930, -0.2828634, -0.4314174, + 0.2386286, 0.4161500, 0.6169098, 0.0022902, 0.0022665, + -0.0000292, -0.0279194, -0.0544000, -0.0497524, 0.3012743, + -0.0221252, -0.3215567, -0.6653775, 0.0392216, 0.9617731, + 0.4334011, 0.0027405, -0.0222314, -0.0055849, -0.0431802, + -0.0271832, 0.0033385, 0.0420014, 0.1416154, 0.2702443, + 0.3210625, -0.1154766, -1.7400495, 1.0643406, 0.6623517, + 0.0000744}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2619,17 +3153,30 @@ static const std::map k99l_cation{ 12.300093, 10.273766, 7.691333, 4.178313, 2.645050, 1.700613, 1.284773}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, - std::vector>{{0.0026889, -0.0005740}, - {0.0100888, -0.0021493}, - {0.0361618, -0.0052381}, - {0.4167390, -0.1608625}, - {0.2373092, -0.0337440}, - {0.2746241, -0.1832996}, - {0.1236067, -0.0286646}, - {0.0050200, 0.4128593}, - {0.0000264, 0.4652739}, - {-0.0000600, 0.2726433}, - {0.0000366, 0.0285072}}, + std::vector{ + -0.3376442, -0.0857809, -0.5008874, -0.1699084, 0.0127512, + 0.0096268, -0.0472836, 0.0025700, -0.0003137, 0.0002702, + -0.0001834, 0.0000255, -0.0000268, 0.0000007, 0.0097705, + 0.0359924, 0.0397502, -0.9205467, -0.1879899, -0.0026539, + -0.0004771, 0.0008558, -0.0003739, 0.0001694, -0.0000112, + 0.0026889, 0.0100888, 0.0361618, 0.4167390, 0.2373092, + 0.2746241, 0.1236067, 0.0050200, 0.0000264, -0.0000600, + 0.0000366, 0.1086918, 0.0268566, 0.2053896, 0.1182025, + -0.0504422, -0.1351971, -0.5191002, -0.4343667, -0.0159702, + 0.0023666, -0.0002726, 0.0002857, -0.0001337, 0.0000029, + 0.0394441, 0.0790464, 0.0725368, -0.6129768, -0.0734110, + 0.7816821, 0.3350763, 0.0213847, -0.0005927, 0.0011472, + -0.0000017, -0.0005740, -0.0021493, -0.0052381, -0.1608625, + -0.0337440, -0.1832996, -0.0286646, 0.4128593, 0.4652739, + 0.2726433, 0.0285072, 0.0471120, 0.0117398, 0.0909734, + 0.0557643, -0.0130550, -0.0811930, -0.2828634, -0.4314174, + 0.2386286, 0.4161500, 0.6169098, 0.0022902, 0.0022665, + -0.0000292, -0.0279194, -0.0544000, -0.0497524, 0.3012743, + -0.0221252, -0.3215567, -0.6653775, 0.0392216, 0.9617731, + 0.4334011, 0.0027405, -0.0222314, -0.0055849, -0.0431802, + -0.0271832, 0.0033385, 0.0420014, 0.1416154, 0.2702443, + 0.3210625, -0.1154766, -1.7400495, 1.0643406, 0.6623517, + 0.0000744}, std::vector{5, 5}, std::vector{5, 5})})}, {48, SlaterTypeAtom( @@ -2648,22 +3195,32 @@ static const std::map k99l_cation{ 10.128010, 6.928708, 3.638910, 2.408334, 1.385266, 1.047220}, std::vector{2, 3, 1, 3, 3, 4, 2, 4, 4, 1, 2, 2, 1, 2}, - std::vector>{ - {-0.0811541, 0.0570071, 0.0236004, -0.0055631, 0.0008701}, - {-0.0773673, 0.0527000, 0.0212958, -0.0051236, 0.0008094}, - {-0.7640362, 0.2488285, 0.0759775, -0.0159578, 0.0022237}, - {-0.1286896, 0.1089940, 0.0499728, -0.0119079, 0.0019371}, - {-0.0079223, 0.0371403, 0.0798285, -0.0298952, 0.0068381}, - {0.0018591, -0.0866111, -0.0014448, -0.0071460, 0.0030443}, - {-0.0009174, -1.0207322, -1.0684982, 0.6089006, - -0.1830231}, - {-0.0000772, 0.0083822, 0.5290895, -0.3085116, 0.0890768}, - {-0.0000735, 0.0099951, 0.1788734, -0.4956554, 0.1813758}, - {0.0004519, -0.0590514, 0.7400275, -0.6916589, 0.2924009}, - {-0.0000123, 0.0011059, 0.0060670, 1.4790337, -0.3264096}, - {0.0000082, -0.0008453, -0.0009327, 0.0869634, -0.0459377}, - {-0.0000055, 0.0005878, 0.0005805, -0.0105546, -0.6097235}, - {0.0000006, -0.0000643, -0.0000650, 0.0012931, 1.4029963}}, + std::vector{ + -0.0811541, -0.0773673, -0.7640362, -0.1286896, -0.0079223, + 0.0018591, -0.0009174, -0.0000772, -0.0000735, 0.0004519, + -0.0000123, 0.0000082, -0.0000055, 0.0000006, 0.0930886, + 0.1822696, 0.1367408, -1.2344683, -0.1942605, 0.0258144, + -0.0121504, 0.0049171, -0.0001556, 0.0001252, -0.0000083, + 0.0030242, 0.0107823, 0.0418654, 0.4139823, 0.2229933, + 0.2944709, 0.1127872, 0.0048100, -0.0003696, 0.0001149, + -0.0000185, 0.0570071, 0.0527000, 0.2488285, 0.1089940, + 0.0371403, -0.0866111, -1.0207322, 0.0083822, 0.0099951, + -0.0590514, 0.0011059, -0.0008453, 0.0005878, -0.0000643, + 0.1233108, 0.2239033, 0.1667356, -0.9822888, -0.1244708, + 0.1402810, 0.2932974, 0.7745982, 0.0050509, -0.0001734, + 0.0000184, -0.0006672, -0.0023771, -0.0065555, -0.1724647, + -0.0268978, -0.2084554, -0.0079414, 0.4528905, 0.4862047, + 0.2195409, 0.0012032, 0.0236004, 0.0212958, 0.0759775, + 0.0499728, 0.0798285, -0.0014448, -1.0684982, 0.5290895, + 0.1788734, 0.7400275, 0.0060670, -0.0009327, 0.0005805, + -0.0000650, -0.0816099, -0.1466644, -0.1090997, 0.5897455, + 0.0959116, 0.2344330, -0.0489109, -1.2885544, 1.0973628, + 0.3406406, 0.0009110, -0.0055631, -0.0051236, -0.0159578, + -0.0119079, -0.0298952, -0.0071460, 0.6089006, -0.3085116, + -0.4956554, -0.6916589, 1.4790337, 0.0869634, -0.0105546, + 0.0012931, 0.0008701, 0.0008094, 0.0022237, 0.0019371, + 0.0068381, 0.0030443, -0.1830231, 0.0890768, 0.1813758, + 0.2924009, -0.3264096, -0.0459377, -0.6097235, 1.4029963}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -2672,18 +3229,32 @@ static const std::map k99l_cation{ 18.494253, 13.375523, 12.492308, 7.727315, 3.469794, 2.496341, 1.047220}, std::vector{2, 3, 4, 2, 3, 3, 4, 2, 2, 2, 2}, - std::vector>{ - {0.0930886, 0.1233108, -0.0816099}, - {0.1822696, 0.2239033, -0.1466644}, - {0.1367408, 0.1667356, -0.1090997}, - {-1.2344683, -0.9822888, 0.5897455}, - {-0.1942605, -0.1244708, 0.0959116}, - {0.0258144, 0.1402810, 0.2344330}, - {-0.0121504, 0.2932974, -0.0489109}, - {0.0049171, 0.7745982, -1.2885544}, - {-0.0001556, 0.0050509, 1.0973628}, - {0.0001252, -0.0001734, 0.3406406}, - {-0.0000083, 0.0000184, 0.0009110}}, + std::vector{ + -0.0811541, -0.0773673, -0.7640362, -0.1286896, -0.0079223, + 0.0018591, -0.0009174, -0.0000772, -0.0000735, 0.0004519, + -0.0000123, 0.0000082, -0.0000055, 0.0000006, 0.0930886, + 0.1822696, 0.1367408, -1.2344683, -0.1942605, 0.0258144, + -0.0121504, 0.0049171, -0.0001556, 0.0001252, -0.0000083, + 0.0030242, 0.0107823, 0.0418654, 0.4139823, 0.2229933, + 0.2944709, 0.1127872, 0.0048100, -0.0003696, 0.0001149, + -0.0000185, 0.0570071, 0.0527000, 0.2488285, 0.1089940, + 0.0371403, -0.0866111, -1.0207322, 0.0083822, 0.0099951, + -0.0590514, 0.0011059, -0.0008453, 0.0005878, -0.0000643, + 0.1233108, 0.2239033, 0.1667356, -0.9822888, -0.1244708, + 0.1402810, 0.2932974, 0.7745982, 0.0050509, -0.0001734, + 0.0000184, -0.0006672, -0.0023771, -0.0065555, -0.1724647, + -0.0268978, -0.2084554, -0.0079414, 0.4528905, 0.4862047, + 0.2195409, 0.0012032, 0.0236004, 0.0212958, 0.0759775, + 0.0499728, 0.0798285, -0.0014448, -1.0684982, 0.5290895, + 0.1788734, 0.7400275, 0.0060670, -0.0009327, 0.0005805, + -0.0000650, -0.0816099, -0.1466644, -0.1090997, 0.5897455, + 0.0959116, 0.2344330, -0.0489109, -1.2885544, 1.0973628, + 0.3406406, 0.0009110, -0.0055631, -0.0051236, -0.0159578, + -0.0119079, -0.0298952, -0.0071460, 0.6089006, -0.3085116, + -0.4956554, -0.6916589, 1.4790337, 0.0869634, -0.0105546, + 0.0012931, 0.0008701, 0.0008094, 0.0022237, 0.0019371, + 0.0068381, 0.0030443, -0.1830231, 0.0890768, 0.1813758, + 0.2924009, -0.3264096, -0.0459377, -0.6097235, 1.4029963}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2691,17 +3262,32 @@ static const std::map k99l_cation{ 12.816805, 10.561976, 7.894193, 4.252198, 2.707643, 1.782312, 1.047220}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, - std::vector>{{0.0030242, -0.0006672}, - {0.0107823, -0.0023771}, - {0.0418654, -0.0065555}, - {0.4139823, -0.1724647}, - {0.2229933, -0.0268978}, - {0.2944709, -0.2084554}, - {0.1127872, -0.0079414}, - {0.0048100, 0.4528905}, - {-0.0003696, 0.4862047}, - {0.0001149, 0.2195409}, - {-0.0000185, 0.0012032}}, + std::vector{ + -0.0811541, -0.0773673, -0.7640362, -0.1286896, -0.0079223, + 0.0018591, -0.0009174, -0.0000772, -0.0000735, 0.0004519, + -0.0000123, 0.0000082, -0.0000055, 0.0000006, 0.0930886, + 0.1822696, 0.1367408, -1.2344683, -0.1942605, 0.0258144, + -0.0121504, 0.0049171, -0.0001556, 0.0001252, -0.0000083, + 0.0030242, 0.0107823, 0.0418654, 0.4139823, 0.2229933, + 0.2944709, 0.1127872, 0.0048100, -0.0003696, 0.0001149, + -0.0000185, 0.0570071, 0.0527000, 0.2488285, 0.1089940, + 0.0371403, -0.0866111, -1.0207322, 0.0083822, 0.0099951, + -0.0590514, 0.0011059, -0.0008453, 0.0005878, -0.0000643, + 0.1233108, 0.2239033, 0.1667356, -0.9822888, -0.1244708, + 0.1402810, 0.2932974, 0.7745982, 0.0050509, -0.0001734, + 0.0000184, -0.0006672, -0.0023771, -0.0065555, -0.1724647, + -0.0268978, -0.2084554, -0.0079414, 0.4528905, 0.4862047, + 0.2195409, 0.0012032, 0.0236004, 0.0212958, 0.0759775, + 0.0499728, 0.0798285, -0.0014448, -1.0684982, 0.5290895, + 0.1788734, 0.7400275, 0.0060670, -0.0009327, 0.0005805, + -0.0000650, -0.0816099, -0.1466644, -0.1090997, 0.5897455, + 0.0959116, 0.2344330, -0.0489109, -1.2885544, 1.0973628, + 0.3406406, 0.0009110, -0.0055631, -0.0051236, -0.0159578, + -0.0119079, -0.0298952, -0.0071460, 0.6089006, -0.3085116, + -0.4956554, -0.6916589, 1.4790337, 0.0869634, -0.0105546, + 0.0012931, 0.0008701, 0.0008094, 0.0022237, 0.0019371, + 0.0068381, 0.0030443, -0.1830231, 0.0890768, 0.1813758, + 0.2924009, -0.3264096, -0.0459377, -0.6097235, 1.4029963}, std::vector{5, 5}, std::vector{5, 5})})}, {49, SlaterTypeAtom( @@ -2720,22 +3306,39 @@ static const std::map k99l_cation{ 11.146827, 9.114307, 3.788603, 2.378645, 1.102125, 1.101866}, std::vector{1, 3, 1, 4, 3, 2, 3, 4, 2, 3, 2, 2, 2, 3}, - std::vector>{ - {0.0225622, 0.0424295, -0.0185522, 0.0078652, -0.0022556}, - {-0.0251208, -0.0419670, 0.0188962, -0.0081027, 0.0023498}, - {-0.9772211, -0.3896011, 0.1705401, -0.0728895, 0.0209596}, - {0.0289174, 0.0977759, -0.0316202, 0.0111993, -0.0028375}, - {0.0272873, 0.4128459, -0.4535252, 0.1839230, -0.0463873}, - {-0.0789229, 0.5572575, -0.3896646, 0.0450938, 0.0162177}, - {0.0042432, 0.2019082, -0.4212742, -0.2835875, 0.1976860}, - {0.0033340, 0.0475135, 0.3027331, -0.3817589, 0.1802430}, - {-0.0093935, -0.1836872, 1.0506147, 0.2480278, -0.2569267}, - {-0.0004269, 0.0003397, 0.3833309, -0.8810597, 0.2946737}, - {0.0000701, -0.0001917, 0.0068814, 1.5508642, -0.5107810}, - {-0.0000366, 0.0000283, -0.0006935, 0.0521135, -0.4003841}, - {0.0000178, -0.0000112, 0.0002494, -0.0045131, 1.3109940}, - {-0.0000095, 0.0000058, -0.0001245, 0.0020230, - -0.0268250}}, + std::vector{ + 0.0225622, -0.0251208, -0.9772211, 0.0289174, + 0.0272873, -0.0789229, 0.0042432, 0.0033340, + -0.0093935, -0.0004269, 0.0000701, -0.0000366, + 0.0000178, -0.0000095, -0.0909388, -0.1650134, + -0.1196953, 1.1571852, 0.2275821, 0.0108207, + -0.0116668, -0.0024982, -0.0000042, -0.0000557, + 0.0000044, 0.0029839, 0.0109443, 0.0435709, + 0.4111140, 0.2482600, 0.2657584, 0.1166268, + 0.0037044, -0.0001117, -0.0000237, 0.0000110, + 0.0424295, -0.0419670, -0.3896011, 0.0977759, + 0.4128459, 0.5572575, 0.2019082, 0.0475135, + -0.1836872, 0.0003397, -0.0001917, 0.0000283, + -0.0000112, 0.0000058, 0.1064506, 0.1820539, + 0.1331028, -0.8648120, -0.1736606, 0.2171920, + 0.1747361, 0.8160347, 0.0064137, -0.0009129, + 0.0000457, -0.0006588, -0.0024032, -0.0065789, + -0.1815204, -0.0281663, -0.2247243, 0.0103087, + 0.4968198, 0.4819633, 0.1642165, 0.0004534, + -0.0185522, 0.0188962, 0.1705401, -0.0316202, + -0.4535252, -0.3896646, -0.4212742, 0.3027331, + 1.0506147, 0.3833309, 0.0068814, -0.0006935, + 0.0002494, -0.0001245, -0.0694211, -0.1176530, + -0.0861515, 0.5183644, 0.1336756, -0.2111248, + 0.4518188, -1.3879291, 1.2035959, 0.2463270, + 0.0015249, 0.0078652, -0.0081027, -0.0728895, + 0.0111993, 0.1839230, 0.0450938, -0.2835875, + -0.3817589, 0.2480278, -0.8810597, 1.5508642, + 0.0521135, -0.0045131, 0.0020230, -0.0022556, + 0.0023498, 0.0209596, -0.0028375, -0.0463873, + 0.0162177, 0.1976860, 0.1802430, -0.2569267, + 0.2946737, -0.5107810, -0.4003841, 1.3109940, + -0.0268250}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2744,18 +3347,39 @@ static const std::map k99l_cation{ 20.071104, 12.947974, 12.066104, 8.031651, 3.549498, 2.552364, 1.101866}, std::vector{2, 3, 4, 2, 3, 4, 3, 2, 2, 2, 2}, - std::vector>{ - {-0.0909388, 0.1064506, -0.0694211}, - {-0.1650134, 0.1820539, -0.1176530}, - {-0.1196953, 0.1331028, -0.0861515}, - {1.1571852, -0.8648120, 0.5183644}, - {0.2275821, -0.1736606, 0.1336756}, - {0.0108207, 0.2171920, -0.2111248}, - {-0.0116668, 0.1747361, 0.4518188}, - {-0.0024982, 0.8160347, -1.3879291}, - {-0.0000042, 0.0064137, 1.2035959}, - {-0.0000557, -0.0009129, 0.2463270}, - {0.0000044, 0.0000457, 0.0015249}}, + std::vector{ + 0.0225622, -0.0251208, -0.9772211, 0.0289174, + 0.0272873, -0.0789229, 0.0042432, 0.0033340, + -0.0093935, -0.0004269, 0.0000701, -0.0000366, + 0.0000178, -0.0000095, -0.0909388, -0.1650134, + -0.1196953, 1.1571852, 0.2275821, 0.0108207, + -0.0116668, -0.0024982, -0.0000042, -0.0000557, + 0.0000044, 0.0029839, 0.0109443, 0.0435709, + 0.4111140, 0.2482600, 0.2657584, 0.1166268, + 0.0037044, -0.0001117, -0.0000237, 0.0000110, + 0.0424295, -0.0419670, -0.3896011, 0.0977759, + 0.4128459, 0.5572575, 0.2019082, 0.0475135, + -0.1836872, 0.0003397, -0.0001917, 0.0000283, + -0.0000112, 0.0000058, 0.1064506, 0.1820539, + 0.1331028, -0.8648120, -0.1736606, 0.2171920, + 0.1747361, 0.8160347, 0.0064137, -0.0009129, + 0.0000457, -0.0006588, -0.0024032, -0.0065789, + -0.1815204, -0.0281663, -0.2247243, 0.0103087, + 0.4968198, 0.4819633, 0.1642165, 0.0004534, + -0.0185522, 0.0188962, 0.1705401, -0.0316202, + -0.4535252, -0.3896646, -0.4212742, 0.3027331, + 1.0506147, 0.3833309, 0.0068814, -0.0006935, + 0.0002494, -0.0001245, -0.0694211, -0.1176530, + -0.0861515, 0.5183644, 0.1336756, -0.2111248, + 0.4518188, -1.3879291, 1.2035959, 0.2463270, + 0.0015249, 0.0078652, -0.0081027, -0.0728895, + 0.0111993, 0.1839230, 0.0450938, -0.2835875, + -0.3817589, 0.2480278, -0.8810597, 1.5508642, + 0.0521135, -0.0045131, 0.0020230, -0.0022556, + 0.0023498, 0.0209596, -0.0028375, -0.0463873, + 0.0162177, 0.1976860, 0.1802430, -0.2569267, + 0.2946737, -0.5107810, -0.4003841, 1.3109940, + -0.0268250}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2763,17 +3387,39 @@ static const std::map k99l_cation{ 13.047140, 10.875056, 8.197538, 4.314403, 2.790643, 1.906550, 1.101866}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, - std::vector>{{0.0029839, -0.0006588}, - {0.0109443, -0.0024032}, - {0.0435709, -0.0065789}, - {0.4111140, -0.1815204}, - {0.2482600, -0.0281663}, - {0.2657584, -0.2247243}, - {0.1166268, 0.0103087}, - {0.0037044, 0.4968198}, - {-0.0001117, 0.4819633}, - {-0.0000237, 0.1642165}, - {0.0000110, 0.0004534}}, + std::vector{ + 0.0225622, -0.0251208, -0.9772211, 0.0289174, + 0.0272873, -0.0789229, 0.0042432, 0.0033340, + -0.0093935, -0.0004269, 0.0000701, -0.0000366, + 0.0000178, -0.0000095, -0.0909388, -0.1650134, + -0.1196953, 1.1571852, 0.2275821, 0.0108207, + -0.0116668, -0.0024982, -0.0000042, -0.0000557, + 0.0000044, 0.0029839, 0.0109443, 0.0435709, + 0.4111140, 0.2482600, 0.2657584, 0.1166268, + 0.0037044, -0.0001117, -0.0000237, 0.0000110, + 0.0424295, -0.0419670, -0.3896011, 0.0977759, + 0.4128459, 0.5572575, 0.2019082, 0.0475135, + -0.1836872, 0.0003397, -0.0001917, 0.0000283, + -0.0000112, 0.0000058, 0.1064506, 0.1820539, + 0.1331028, -0.8648120, -0.1736606, 0.2171920, + 0.1747361, 0.8160347, 0.0064137, -0.0009129, + 0.0000457, -0.0006588, -0.0024032, -0.0065789, + -0.1815204, -0.0281663, -0.2247243, 0.0103087, + 0.4968198, 0.4819633, 0.1642165, 0.0004534, + -0.0185522, 0.0188962, 0.1705401, -0.0316202, + -0.4535252, -0.3896646, -0.4212742, 0.3027331, + 1.0506147, 0.3833309, 0.0068814, -0.0006935, + 0.0002494, -0.0001245, -0.0694211, -0.1176530, + -0.0861515, 0.5183644, 0.1336756, -0.2111248, + 0.4518188, -1.3879291, 1.2035959, 0.2463270, + 0.0015249, 0.0078652, -0.0081027, -0.0728895, + 0.0111993, 0.1839230, 0.0450938, -0.2835875, + -0.3817589, 0.2480278, -0.8810597, 1.5508642, + 0.0521135, -0.0045131, 0.0020230, -0.0022556, + 0.0023498, 0.0209596, -0.0028375, -0.0463873, + 0.0162177, 0.1976860, 0.1802430, -0.2569267, + 0.2946737, -0.5107810, -0.4003841, 1.3109940, + -0.0268250}, std::vector{5, 5}, std::vector{5, 5})})}, {50, SlaterTypeAtom( @@ -2792,24 +3438,36 @@ static const std::map k99l_cation{ 10.981514, 5.369886, 3.998462, 3.184758, 1.223362, 1.007489}, std::vector{1, 3, 1, 4, 2, 3, 2, 4, 4, 4, 2, 3, 2, 3}, - std::vector>{ - {0.0124864, -0.0217228, -0.0111344, 0.0051986, -0.0015760}, - {-0.0182515, 0.0271544, 0.0144080, -0.0068176, 0.0020403}, - {-0.9646721, 0.3520699, 0.1584502, -0.0696419, 0.0214149}, - {-0.1045612, 0.3603999, 0.1049425, -0.0272050, 0.0088905}, - {-0.1091101, -0.1956369, -0.1765178, 0.1156790, - -0.0379069}, - {0.1912018, -1.1417618, -0.6738057, 0.3294724, -0.1060458}, - {-0.0205536, -0.1009394, 0.2762000, -0.3357313, 0.1219226}, - {0.0045282, 0.0077124, 0.6536666, -0.4194236, 0.1418838}, - {-0.0018319, -0.0020932, 0.3415724, -0.6369924, 0.2447101}, - {-0.0007609, -0.0008070, -0.0240446, 0.1425117, - -0.0369251}, - {0.0013557, 0.0016930, 0.0570387, 1.3447357, -0.6256212}, - {-0.0000141, -0.0000505, -0.0026985, 0.0582806, - -0.3312875}, - {-0.0000075, -0.0000009, 0.0002340, -0.0009480, 1.3114588}, - {0.0000030, 0.0000005, -0.0000763, 0.0003428, -0.0021416}}, + std::vector{ + 0.0124864, -0.0182515, -0.9646721, -0.1045612, -0.1091101, + 0.1912018, -0.0205536, 0.0045282, -0.0018319, -0.0007609, + 0.0013557, -0.0000141, -0.0000075, 0.0000030, 0.0005289, + -0.0067609, -0.3345510, 0.3463708, -1.0190694, -0.0459361, + -0.0046978, 0.0009738, -0.0004984, 0.0004422, -0.0001233, + 0.0000262, -0.0000057, 0.0023891, 0.0089931, 0.0325409, + 0.4271672, 0.2858794, 0.1879003, 0.1500725, 0.0055094, + -0.0006521, 0.0001205, -0.0000102, -0.0217228, 0.0271544, + 0.3520699, 0.3603999, -0.1956369, -1.1417618, -0.1009394, + 0.0077124, -0.0020932, -0.0008070, 0.0016930, -0.0000505, + -0.0000009, 0.0000005, 0.0004188, -0.0051880, -0.1548468, + 0.1291665, -0.4463481, 0.1510796, 0.6032523, 0.3548783, + 0.0469112, -0.0150749, 0.0032913, -0.0004414, 0.0000641, + -0.0005217, -0.0019606, -0.0040600, -0.1926681, -0.0125389, + -0.2408208, -0.0101906, 0.5000530, 0.5149736, 0.1335755, + 0.0002978, -0.0111344, 0.0144080, 0.1584502, 0.1049425, + -0.1765178, -0.6738057, 0.2762000, 0.6536666, 0.3415724, + -0.0240446, 0.0570387, -0.0026985, 0.0002340, -0.0000763, + -0.0002057, 0.0025475, 0.0614795, -0.0398031, 0.1508946, + -0.1248136, -0.3717340, -0.4784763, 0.5401031, 0.6591199, + 0.2173367, 0.0043666, 0.0008529, 0.0051986, -0.0068176, + -0.0696419, -0.0272050, 0.1156790, 0.3294724, -0.3357313, + -0.4194236, -0.6369924, 0.1425117, 1.3447357, 0.0582806, + -0.0009480, 0.0003428, 0.0000578, -0.0007482, -0.0155703, + 0.0083109, -0.0341119, 0.0397016, 0.1078247, 0.1576803, + -0.2588962, -0.1324358, -0.3012657, -0.1896492, 1.3245401, + -0.0015760, 0.0020403, 0.0214149, 0.0088905, -0.0379069, + -0.1060458, 0.1219226, 0.1418838, 0.2447101, -0.0369251, + -0.6256212, -0.3312875, 1.3114588, -0.0021416}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2819,20 +3477,36 @@ static const std::map k99l_cation{ 4.605819, 4.331595, 3.215664, 2.035549, 1.007489}, std::vector{2, 4, 2, 4, 3, 4, 4, 4, 2, 3, 3, 3, 2}, - std::vector>{ - {0.0005289, 0.0004188, -0.0002057, 0.0000578}, - {-0.0067609, -0.0051880, 0.0025475, -0.0007482}, - {-0.3345510, -0.1548468, 0.0614795, -0.0155703}, - {0.3463708, 0.1291665, -0.0398031, 0.0083109}, - {-1.0190694, -0.4463481, 0.1508946, -0.0341119}, - {-0.0459361, 0.1510796, -0.1248136, 0.0397016}, - {-0.0046978, 0.6032523, -0.3717340, 0.1078247}, - {0.0009738, 0.3548783, -0.4784763, 0.1576803}, - {-0.0004984, 0.0469112, 0.5401031, -0.2588962}, - {0.0004422, -0.0150749, 0.6591199, -0.1324358}, - {-0.0001233, 0.0032913, 0.2173367, -0.3012657}, - {0.0000262, -0.0004414, 0.0043666, -0.1896492}, - {-0.0000057, 0.0000641, 0.0008529, 1.3245401}}, + std::vector{ + 0.0124864, -0.0182515, -0.9646721, -0.1045612, -0.1091101, + 0.1912018, -0.0205536, 0.0045282, -0.0018319, -0.0007609, + 0.0013557, -0.0000141, -0.0000075, 0.0000030, 0.0005289, + -0.0067609, -0.3345510, 0.3463708, -1.0190694, -0.0459361, + -0.0046978, 0.0009738, -0.0004984, 0.0004422, -0.0001233, + 0.0000262, -0.0000057, 0.0023891, 0.0089931, 0.0325409, + 0.4271672, 0.2858794, 0.1879003, 0.1500725, 0.0055094, + -0.0006521, 0.0001205, -0.0000102, -0.0217228, 0.0271544, + 0.3520699, 0.3603999, -0.1956369, -1.1417618, -0.1009394, + 0.0077124, -0.0020932, -0.0008070, 0.0016930, -0.0000505, + -0.0000009, 0.0000005, 0.0004188, -0.0051880, -0.1548468, + 0.1291665, -0.4463481, 0.1510796, 0.6032523, 0.3548783, + 0.0469112, -0.0150749, 0.0032913, -0.0004414, 0.0000641, + -0.0005217, -0.0019606, -0.0040600, -0.1926681, -0.0125389, + -0.2408208, -0.0101906, 0.5000530, 0.5149736, 0.1335755, + 0.0002978, -0.0111344, 0.0144080, 0.1584502, 0.1049425, + -0.1765178, -0.6738057, 0.2762000, 0.6536666, 0.3415724, + -0.0240446, 0.0570387, -0.0026985, 0.0002340, -0.0000763, + -0.0002057, 0.0025475, 0.0614795, -0.0398031, 0.1508946, + -0.1248136, -0.3717340, -0.4784763, 0.5401031, 0.6591199, + 0.2173367, 0.0043666, 0.0008529, 0.0051986, -0.0068176, + -0.0696419, -0.0272050, 0.1156790, 0.3294724, -0.3357313, + -0.4194236, -0.6369924, 0.1425117, 1.3447357, 0.0582806, + -0.0009480, 0.0003428, 0.0000578, -0.0007482, -0.0155703, + 0.0083109, -0.0341119, 0.0397016, 0.1078247, 0.1576803, + -0.2588962, -0.1324358, -0.3012657, -0.1896492, 1.3245401, + -0.0015760, 0.0020403, 0.0214149, 0.0088905, -0.0379069, + -0.1060458, 0.1219226, 0.1418838, 0.2447101, -0.0369251, + -0.6256212, -0.3312875, 1.3114588, -0.0021416}, std::vector{3, 3, 3, 1}, std::vector{3, 3, 3, 0}), SlaterTypeAtomicShell( 2, @@ -2840,17 +3514,36 @@ static const std::map k99l_cation{ 13.034799, 11.515254, 8.788639, 4.556394, 2.990519, 2.048564, 1.007489}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, - std::vector>{{0.0023891, -0.0005217}, - {0.0089931, -0.0019606}, - {0.0325409, -0.0040600}, - {0.4271672, -0.1926681}, - {0.2858794, -0.0125389}, - {0.1879003, -0.2408208}, - {0.1500725, -0.0101906}, - {0.0055094, 0.5000530}, - {-0.0006521, 0.5149736}, - {0.0001205, 0.1335755}, - {-0.0000102, 0.0002978}}, + std::vector{ + 0.0124864, -0.0182515, -0.9646721, -0.1045612, -0.1091101, + 0.1912018, -0.0205536, 0.0045282, -0.0018319, -0.0007609, + 0.0013557, -0.0000141, -0.0000075, 0.0000030, 0.0005289, + -0.0067609, -0.3345510, 0.3463708, -1.0190694, -0.0459361, + -0.0046978, 0.0009738, -0.0004984, 0.0004422, -0.0001233, + 0.0000262, -0.0000057, 0.0023891, 0.0089931, 0.0325409, + 0.4271672, 0.2858794, 0.1879003, 0.1500725, 0.0055094, + -0.0006521, 0.0001205, -0.0000102, -0.0217228, 0.0271544, + 0.3520699, 0.3603999, -0.1956369, -1.1417618, -0.1009394, + 0.0077124, -0.0020932, -0.0008070, 0.0016930, -0.0000505, + -0.0000009, 0.0000005, 0.0004188, -0.0051880, -0.1548468, + 0.1291665, -0.4463481, 0.1510796, 0.6032523, 0.3548783, + 0.0469112, -0.0150749, 0.0032913, -0.0004414, 0.0000641, + -0.0005217, -0.0019606, -0.0040600, -0.1926681, -0.0125389, + -0.2408208, -0.0101906, 0.5000530, 0.5149736, 0.1335755, + 0.0002978, -0.0111344, 0.0144080, 0.1584502, 0.1049425, + -0.1765178, -0.6738057, 0.2762000, 0.6536666, 0.3415724, + -0.0240446, 0.0570387, -0.0026985, 0.0002340, -0.0000763, + -0.0002057, 0.0025475, 0.0614795, -0.0398031, 0.1508946, + -0.1248136, -0.3717340, -0.4784763, 0.5401031, 0.6591199, + 0.2173367, 0.0043666, 0.0008529, 0.0051986, -0.0068176, + -0.0696419, -0.0272050, 0.1156790, 0.3294724, -0.3357313, + -0.4194236, -0.6369924, 0.1425117, 1.3447357, 0.0582806, + -0.0009480, 0.0003428, 0.0000578, -0.0007482, -0.0155703, + 0.0083109, -0.0341119, 0.0397016, 0.1078247, 0.1576803, + -0.2588962, -0.1324358, -0.3012657, -0.1896492, 1.3245401, + -0.0015760, 0.0020403, 0.0214149, 0.0088905, -0.0379069, + -0.1060458, 0.1219226, 0.1418838, 0.2447101, -0.0369251, + -0.6256212, -0.3312875, 1.3114588, -0.0021416}, std::vector{5, 5}, std::vector{5, 5})})}, {51, SlaterTypeAtom( @@ -2869,24 +3562,36 @@ static const std::map k99l_cation{ 11.405158, 5.658977, 4.195321, 3.487552, 1.334874, 1.092702}, std::vector{1, 3, 1, 4, 2, 3, 2, 4, 4, 4, 2, 3, 2, 3}, - std::vector>{ - {0.0116119, -0.0214418, -0.0109649, 0.0052125, -0.0016623}, - {-0.0173849, 0.0272206, 0.0143562, -0.0069221, 0.0021770}, - {-0.9654298, 0.3529747, 0.1593518, -0.0710107, 0.0230051}, - {-0.1028935, 0.3540776, 0.1042361, -0.0253196, 0.0087925}, - {-0.1132982, -0.2089693, -0.1949356, 0.1352329, - -0.0469837}, - {0.1989488, -1.1061964, -0.6559897, 0.3253140, -0.1106717}, - {-0.0234098, -0.1136923, 0.2567280, -0.3311350, 0.1267670}, - {0.0041248, 0.0054368, 0.6508623, -0.4201703, 0.1496132}, - {-0.0018054, -0.0019461, 0.3570156, -0.6425591, 0.2607673}, - {-0.0007638, -0.0008477, -0.0309854, 0.2119884, - -0.0498818}, - {0.0013815, 0.0017937, 0.0733090, 1.2468001, -0.6179784}, - {-0.0000274, -0.0000659, -0.0042461, 0.0778633, - -0.3961626}, - {-0.0000066, -0.0000040, 0.0002261, -0.0001673, 1.3445521}, - {0.0000026, 0.0000013, -0.0000733, 0.0001919, 0.0005651}}, + std::vector{ + 0.0116119, -0.0173849, -0.9654298, -0.1028935, -0.1132982, + 0.1989488, -0.0234098, 0.0041248, -0.0018054, -0.0007638, + 0.0013815, -0.0000274, -0.0000066, 0.0000026, 0.0005603, + -0.0069856, -0.3343640, 0.3619419, -1.0308796, -0.0478185, + -0.0057128, 0.0013636, -0.0006235, 0.0004247, -0.0000690, + 0.0000572, -0.0000600, 0.0022794, 0.0083947, 0.0305705, + 0.4190687, 0.3222736, 0.1697066, 0.1413863, 0.0061150, + -0.0012427, 0.0002781, -0.0000296, -0.0214418, 0.0272206, + 0.3529747, 0.3540776, -0.2089693, -1.1061964, -0.1136923, + 0.0054368, -0.0019461, -0.0008477, 0.0017937, -0.0000659, + -0.0000040, 0.0000013, 0.0004547, -0.0055788, -0.1557195, + 0.1264945, -0.4508831, 0.1484171, 0.6218901, 0.3532486, + 0.0342938, -0.0070916, 0.0009196, -0.0004752, 0.0004829, + -0.0005038, -0.0018472, -0.0037541, -0.1952983, -0.0512190, + -0.2330723, 0.0132937, 0.5175289, 0.5074630, 0.1139282, + 0.0004400, -0.0109649, 0.0143562, 0.1593518, 0.1042361, + -0.1949356, -0.6559897, 0.2567280, 0.6508623, 0.3570156, + -0.0309854, 0.0733090, -0.0042461, 0.0002261, -0.0000733, + 0.0002303, -0.0028302, -0.0625881, 0.0348453, -0.1507849, + 0.1280222, 0.4043434, 0.4971943, -0.5965134, -0.7336304, + -0.1242625, -0.0020209, 0.0010183, 0.0052125, -0.0069221, + -0.0710107, -0.0253196, 0.1352329, 0.3253140, -0.3311350, + -0.4201703, -0.6425591, 0.2119884, 1.2468001, 0.0778633, + -0.0001673, 0.0001919, 0.0000663, -0.0008089, -0.0172243, + 0.0084699, -0.0381096, 0.0420871, 0.1274679, 0.1719594, + -0.2735728, -0.2008144, -0.3239087, 0.2157742, 1.0076695, + -0.0016623, 0.0021770, 0.0230051, 0.0087925, -0.0469837, + -0.1106717, 0.1267670, 0.1496132, 0.2607673, -0.0498818, + -0.6179784, -0.3961626, 1.3445521, 0.0005651}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2896,20 +3601,36 @@ static const std::map k99l_cation{ 4.786676, 4.370542, 3.125810, 1.380036, 1.092702}, std::vector{2, 4, 2, 4, 3, 4, 4, 4, 2, 3, 3, 3, 2}, - std::vector>{ - {0.0005603, 0.0004547, 0.0002303, 0.0000663}, - {-0.0069856, -0.0055788, -0.0028302, -0.0008089}, - {-0.3343640, -0.1557195, -0.0625881, -0.0172243}, - {0.3619419, 0.1264945, 0.0348453, 0.0084699}, - {-1.0308796, -0.4508831, -0.1507849, -0.0381096}, - {-0.0478185, 0.1484171, 0.1280222, 0.0420871}, - {-0.0057128, 0.6218901, 0.4043434, 0.1274679}, - {0.0013636, 0.3532486, 0.4971943, 0.1719594}, - {-0.0006235, 0.0342938, -0.5965134, -0.2735728}, - {0.0004247, -0.0070916, -0.7336304, -0.2008144}, - {-0.0000690, 0.0009196, -0.1242625, -0.3239087}, - {0.0000572, -0.0004752, -0.0020209, 0.2157742}, - {-0.0000600, 0.0004829, 0.0010183, 1.0076695}}, + std::vector{ + 0.0116119, -0.0173849, -0.9654298, -0.1028935, -0.1132982, + 0.1989488, -0.0234098, 0.0041248, -0.0018054, -0.0007638, + 0.0013815, -0.0000274, -0.0000066, 0.0000026, 0.0005603, + -0.0069856, -0.3343640, 0.3619419, -1.0308796, -0.0478185, + -0.0057128, 0.0013636, -0.0006235, 0.0004247, -0.0000690, + 0.0000572, -0.0000600, 0.0022794, 0.0083947, 0.0305705, + 0.4190687, 0.3222736, 0.1697066, 0.1413863, 0.0061150, + -0.0012427, 0.0002781, -0.0000296, -0.0214418, 0.0272206, + 0.3529747, 0.3540776, -0.2089693, -1.1061964, -0.1136923, + 0.0054368, -0.0019461, -0.0008477, 0.0017937, -0.0000659, + -0.0000040, 0.0000013, 0.0004547, -0.0055788, -0.1557195, + 0.1264945, -0.4508831, 0.1484171, 0.6218901, 0.3532486, + 0.0342938, -0.0070916, 0.0009196, -0.0004752, 0.0004829, + -0.0005038, -0.0018472, -0.0037541, -0.1952983, -0.0512190, + -0.2330723, 0.0132937, 0.5175289, 0.5074630, 0.1139282, + 0.0004400, -0.0109649, 0.0143562, 0.1593518, 0.1042361, + -0.1949356, -0.6559897, 0.2567280, 0.6508623, 0.3570156, + -0.0309854, 0.0733090, -0.0042461, 0.0002261, -0.0000733, + 0.0002303, -0.0028302, -0.0625881, 0.0348453, -0.1507849, + 0.1280222, 0.4043434, 0.4971943, -0.5965134, -0.7336304, + -0.1242625, -0.0020209, 0.0010183, 0.0052125, -0.0069221, + -0.0710107, -0.0253196, 0.1352329, 0.3253140, -0.3311350, + -0.4201703, -0.6425591, 0.2119884, 1.2468001, 0.0778633, + -0.0001673, 0.0001919, 0.0000663, -0.0008089, -0.0172243, + 0.0084699, -0.0381096, 0.0420871, 0.1274679, 0.1719594, + -0.2735728, -0.2008144, -0.3239087, 0.2157742, 1.0076695, + -0.0016623, 0.0021770, 0.0230051, 0.0087925, -0.0469837, + -0.1106717, 0.1267670, 0.1496132, 0.2607673, -0.0498818, + -0.6179784, -0.3961626, 1.3445521, 0.0005651}, std::vector{3, 3, 3, 2}, std::vector{3, 3, 3, 0}), SlaterTypeAtomicShell( 2, @@ -2917,17 +3638,36 @@ static const std::map k99l_cation{ 13.482811, 11.556145, 9.064544, 4.673794, 3.165614, 2.193029, 1.092702}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, - std::vector>{{0.0022794, -0.0005038}, - {0.0083947, -0.0018472}, - {0.0305705, -0.0037541}, - {0.4190687, -0.1952983}, - {0.3222736, -0.0512190}, - {0.1697066, -0.2330723}, - {0.1413863, 0.0132937}, - {0.0061150, 0.5175289}, - {-0.0012427, 0.5074630}, - {0.0002781, 0.1139282}, - {-0.0000296, 0.0004400}}, + std::vector{ + 0.0116119, -0.0173849, -0.9654298, -0.1028935, -0.1132982, + 0.1989488, -0.0234098, 0.0041248, -0.0018054, -0.0007638, + 0.0013815, -0.0000274, -0.0000066, 0.0000026, 0.0005603, + -0.0069856, -0.3343640, 0.3619419, -1.0308796, -0.0478185, + -0.0057128, 0.0013636, -0.0006235, 0.0004247, -0.0000690, + 0.0000572, -0.0000600, 0.0022794, 0.0083947, 0.0305705, + 0.4190687, 0.3222736, 0.1697066, 0.1413863, 0.0061150, + -0.0012427, 0.0002781, -0.0000296, -0.0214418, 0.0272206, + 0.3529747, 0.3540776, -0.2089693, -1.1061964, -0.1136923, + 0.0054368, -0.0019461, -0.0008477, 0.0017937, -0.0000659, + -0.0000040, 0.0000013, 0.0004547, -0.0055788, -0.1557195, + 0.1264945, -0.4508831, 0.1484171, 0.6218901, 0.3532486, + 0.0342938, -0.0070916, 0.0009196, -0.0004752, 0.0004829, + -0.0005038, -0.0018472, -0.0037541, -0.1952983, -0.0512190, + -0.2330723, 0.0132937, 0.5175289, 0.5074630, 0.1139282, + 0.0004400, -0.0109649, 0.0143562, 0.1593518, 0.1042361, + -0.1949356, -0.6559897, 0.2567280, 0.6508623, 0.3570156, + -0.0309854, 0.0733090, -0.0042461, 0.0002261, -0.0000733, + 0.0002303, -0.0028302, -0.0625881, 0.0348453, -0.1507849, + 0.1280222, 0.4043434, 0.4971943, -0.5965134, -0.7336304, + -0.1242625, -0.0020209, 0.0010183, 0.0052125, -0.0069221, + -0.0710107, -0.0253196, 0.1352329, 0.3253140, -0.3311350, + -0.4201703, -0.6425591, 0.2119884, 1.2468001, 0.0778633, + -0.0001673, 0.0001919, 0.0000663, -0.0008089, -0.0172243, + 0.0084699, -0.0381096, 0.0420871, 0.1274679, 0.1719594, + -0.2735728, -0.2008144, -0.3239087, 0.2157742, 1.0076695, + -0.0016623, 0.0021770, 0.0230051, 0.0087925, -0.0469837, + -0.1106717, 0.1267670, 0.1496132, 0.2607673, -0.0498818, + -0.6179784, -0.3961626, 1.3445521, 0.0005651}, std::vector{5, 5}, std::vector{5, 5})})}, {52, SlaterTypeAtom( @@ -2946,24 +3686,36 @@ static const std::map k99l_cation{ 11.865154, 5.915313, 4.454222, 3.787930, 1.441928, 1.173846}, std::vector{1, 3, 1, 4, 2, 3, 2, 4, 4, 4, 2, 3, 2, 3}, - std::vector>{ - {0.0123692, -0.0209484, -0.0107535, 0.0052518, -0.0017675}, - {-0.0178768, 0.0262496, 0.0138996, -0.0069153, 0.0023076}, - {-0.9638307, 0.3512243, 0.1591626, -0.0719797, 0.0243631}, - {-0.1092143, 0.3531079, 0.1047102, -0.0225034, 0.0073338}, - {-0.1331600, -0.2076912, -0.2115460, 0.1612041, - -0.0597461}, - {0.2310013, -1.0767087, -0.6258428, 0.3094931, -0.1093386}, - {-0.0294586, -0.1358250, 0.2231436, -0.3214480, 0.1297798}, - {0.0039079, 0.0021674, 0.6393538, -0.4123160, 0.1515744}, - {-0.0017628, -0.0007888, 0.3837744, -0.6519567, 0.2773152}, - {-0.0006921, -0.0002739, -0.0347745, 0.2990226, - -0.0663234}, - {0.0012756, 0.0008198, 0.0851227, 1.1093529, -0.5781060}, - {-0.0000090, -0.0000534, -0.0043561, 0.1179949, - -0.4801761}, - {-0.0000078, 0.0000002, 0.0000746, 0.0002796, 1.3736657}, - {0.0000028, -0.0000007, -0.0000282, 0.0001624, 0.0041990}}, + std::vector{ + 0.0123692, -0.0178768, -0.9638307, -0.1092143, -0.1331600, + 0.2310013, -0.0294586, 0.0039079, -0.0017628, -0.0006921, + 0.0012756, -0.0000090, -0.0000078, 0.0000028, 0.0006998, + -0.0072973, -0.3319198, 0.3218415, -0.9792461, -0.0657524, + -0.0051151, 0.0010890, -0.0004324, 0.0003078, -0.0000719, + 0.0000245, -0.0000132, 0.0028920, 0.0103667, 0.0448264, + 0.4138810, 0.1738343, 0.3117967, 0.1361438, 0.0045394, + -0.0007452, 0.0001132, -0.0000173, -0.0209484, 0.0262496, + 0.3512243, 0.3531079, -0.2076912, -1.0767087, -0.1358250, + 0.0021674, -0.0007888, -0.0002739, 0.0008198, -0.0000534, + 0.0000002, -0.0000007, 0.0005841, -0.0060449, -0.1558140, + 0.1054918, -0.4286083, 0.1350201, 0.6209780, 0.3549311, + 0.0390623, -0.0052126, 0.0010431, -0.0002654, 0.0001289, + -0.0006035, -0.0021475, -0.0058475, -0.2132586, 0.0194842, + -0.2841288, -0.0059267, 0.5698709, 0.5068548, 0.0665784, + -0.0001401, -0.0107535, 0.0138996, 0.1591626, 0.1047102, + -0.2115460, -0.6258428, 0.2231436, 0.6393538, 0.3837744, + -0.0347745, 0.0851227, -0.0043561, 0.0000746, -0.0000282, + -0.0003038, 0.0031386, 0.0637800, -0.0264983, 0.1453117, + -0.1238806, -0.4102726, -0.5042863, 0.4845411, 0.8734083, + 0.1064180, -0.0002962, 0.0003966, 0.0052518, -0.0069153, + -0.0719797, -0.0225034, 0.1612041, 0.3094931, -0.3214480, + -0.4123160, -0.6519567, 0.2990226, 1.1093529, 0.1179949, + 0.0002796, 0.0001624, 0.0000899, -0.0008994, -0.0186065, + 0.0071787, -0.0393839, 0.0429125, 0.1380763, 0.1837167, + -0.2471212, -0.3016634, -0.4071339, 1.4106682, -0.1044193, + -0.0017675, 0.0023076, 0.0243631, 0.0073338, -0.0597461, + -0.1093386, 0.1297798, 0.1515744, 0.2773152, -0.0663234, + -0.5781060, -0.4801761, 1.3736657, 0.0041990}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2973,20 +3725,36 @@ static const std::map k99l_cation{ 5.322612, 4.614815, 3.200239, 1.177299, 1.173846}, std::vector{2, 4, 2, 4, 3, 4, 4, 4, 2, 3, 3, 2, 3}, - std::vector>{ - {0.0006998, 0.0005841, -0.0003038, 0.0000899}, - {-0.0072973, -0.0060449, 0.0031386, -0.0008994}, - {-0.3319198, -0.1558140, 0.0637800, -0.0186065}, - {0.3218415, 0.1054918, -0.0264983, 0.0071787}, - {-0.9792461, -0.4286083, 0.1453117, -0.0393839}, - {-0.0657524, 0.1350201, -0.1238806, 0.0429125}, - {-0.0051151, 0.6209780, -0.4102726, 0.1380763}, - {0.0010890, 0.3549311, -0.5042863, 0.1837167}, - {-0.0004324, 0.0390623, 0.4845411, -0.2471212}, - {0.0003078, -0.0052126, 0.8734083, -0.3016634}, - {-0.0000719, 0.0010431, 0.1064180, -0.4071339}, - {0.0000245, -0.0002654, -0.0002962, 1.4106682}, - {-0.0000132, 0.0001289, 0.0003966, -0.1044193}}, + std::vector{ + 0.0123692, -0.0178768, -0.9638307, -0.1092143, -0.1331600, + 0.2310013, -0.0294586, 0.0039079, -0.0017628, -0.0006921, + 0.0012756, -0.0000090, -0.0000078, 0.0000028, 0.0006998, + -0.0072973, -0.3319198, 0.3218415, -0.9792461, -0.0657524, + -0.0051151, 0.0010890, -0.0004324, 0.0003078, -0.0000719, + 0.0000245, -0.0000132, 0.0028920, 0.0103667, 0.0448264, + 0.4138810, 0.1738343, 0.3117967, 0.1361438, 0.0045394, + -0.0007452, 0.0001132, -0.0000173, -0.0209484, 0.0262496, + 0.3512243, 0.3531079, -0.2076912, -1.0767087, -0.1358250, + 0.0021674, -0.0007888, -0.0002739, 0.0008198, -0.0000534, + 0.0000002, -0.0000007, 0.0005841, -0.0060449, -0.1558140, + 0.1054918, -0.4286083, 0.1350201, 0.6209780, 0.3549311, + 0.0390623, -0.0052126, 0.0010431, -0.0002654, 0.0001289, + -0.0006035, -0.0021475, -0.0058475, -0.2132586, 0.0194842, + -0.2841288, -0.0059267, 0.5698709, 0.5068548, 0.0665784, + -0.0001401, -0.0107535, 0.0138996, 0.1591626, 0.1047102, + -0.2115460, -0.6258428, 0.2231436, 0.6393538, 0.3837744, + -0.0347745, 0.0851227, -0.0043561, 0.0000746, -0.0000282, + -0.0003038, 0.0031386, 0.0637800, -0.0264983, 0.1453117, + -0.1238806, -0.4102726, -0.5042863, 0.4845411, 0.8734083, + 0.1064180, -0.0002962, 0.0003966, 0.0052518, -0.0069153, + -0.0719797, -0.0225034, 0.1612041, 0.3094931, -0.3214480, + -0.4123160, -0.6519567, 0.2990226, 1.1093529, 0.1179949, + 0.0002796, 0.0001624, 0.0000899, -0.0008994, -0.0186065, + 0.0071787, -0.0393839, 0.0429125, 0.1380763, 0.1837167, + -0.2471212, -0.3016634, -0.4071339, 1.4106682, -0.1044193, + -0.0017675, 0.0023076, 0.0243631, 0.0073338, -0.0597461, + -0.1093386, 0.1297798, 0.1515744, 0.2773152, -0.0663234, + -0.5781060, -0.4801761, 1.3736657, 0.0041990}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 0}), SlaterTypeAtomicShell( 2, @@ -2994,17 +3762,36 @@ static const std::map k99l_cation{ 14.562398, 12.386016, 9.261869, 4.802362, 3.251366, 2.176784, 1.173846}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, - std::vector>{{0.0028920, -0.0006035}, - {0.0103667, -0.0021475}, - {0.0448264, -0.0058475}, - {0.4138810, -0.2132586}, - {0.1738343, 0.0194842}, - {0.3117967, -0.2841288}, - {0.1361438, -0.0059267}, - {0.0045394, 0.5698709}, - {-0.0007452, 0.5068548}, - {0.0001132, 0.0665784}, - {-0.0000173, -0.0001401}}, + std::vector{ + 0.0123692, -0.0178768, -0.9638307, -0.1092143, -0.1331600, + 0.2310013, -0.0294586, 0.0039079, -0.0017628, -0.0006921, + 0.0012756, -0.0000090, -0.0000078, 0.0000028, 0.0006998, + -0.0072973, -0.3319198, 0.3218415, -0.9792461, -0.0657524, + -0.0051151, 0.0010890, -0.0004324, 0.0003078, -0.0000719, + 0.0000245, -0.0000132, 0.0028920, 0.0103667, 0.0448264, + 0.4138810, 0.1738343, 0.3117967, 0.1361438, 0.0045394, + -0.0007452, 0.0001132, -0.0000173, -0.0209484, 0.0262496, + 0.3512243, 0.3531079, -0.2076912, -1.0767087, -0.1358250, + 0.0021674, -0.0007888, -0.0002739, 0.0008198, -0.0000534, + 0.0000002, -0.0000007, 0.0005841, -0.0060449, -0.1558140, + 0.1054918, -0.4286083, 0.1350201, 0.6209780, 0.3549311, + 0.0390623, -0.0052126, 0.0010431, -0.0002654, 0.0001289, + -0.0006035, -0.0021475, -0.0058475, -0.2132586, 0.0194842, + -0.2841288, -0.0059267, 0.5698709, 0.5068548, 0.0665784, + -0.0001401, -0.0107535, 0.0138996, 0.1591626, 0.1047102, + -0.2115460, -0.6258428, 0.2231436, 0.6393538, 0.3837744, + -0.0347745, 0.0851227, -0.0043561, 0.0000746, -0.0000282, + -0.0003038, 0.0031386, 0.0637800, -0.0264983, 0.1453117, + -0.1238806, -0.4102726, -0.5042863, 0.4845411, 0.8734083, + 0.1064180, -0.0002962, 0.0003966, 0.0052518, -0.0069153, + -0.0719797, -0.0225034, 0.1612041, 0.3094931, -0.3214480, + -0.4123160, -0.6519567, 0.2990226, 1.1093529, 0.1179949, + 0.0002796, 0.0001624, 0.0000899, -0.0008994, -0.0186065, + 0.0071787, -0.0393839, 0.0429125, 0.1380763, 0.1837167, + -0.2471212, -0.3016634, -0.4071339, 1.4106682, -0.1044193, + -0.0017675, 0.0023076, 0.0243631, 0.0073338, -0.0597461, + -0.1093386, 0.1297798, 0.1515744, 0.2773152, -0.0663234, + -0.5781060, -0.4801761, 1.3736657, 0.0041990}, std::vector{5, 5}, std::vector{5, 5})})}, {53, SlaterTypeAtom( @@ -3023,22 +3810,36 @@ static const std::map k99l_cation{ 11.735418, 6.709553, 6.090588, 4.120560, 1.546919, 1.205350}, std::vector{1, 3, 1, 4, 2, 3, 2, 4, 4, 2, 4, 3, 2, 3}, - std::vector>{ - {0.0121177, -0.0207324, -0.0106515, 0.0052914, -0.0018596}, - {-0.0177550, 0.0264097, 0.0139807, -0.0070738, 0.0024700}, - {-0.9641131, 0.3516209, 0.1598894, -0.0732301, 0.0257338}, - {-0.1083059, 0.3594009, 0.1084710, -0.0211268, 0.0063415}, - {-0.1228957, -0.2008652, -0.2009195, 0.1880442, - -0.0762878}, - {0.2170969, -1.1069577, -0.6584985, 0.3547063, -0.1325452}, - {-0.0275157, -0.1214900, 0.2448272, -0.5368859, 0.2390178}, - {0.0037404, 0.0029063, 0.7015212, -0.6231465, 0.2554965}, - {-0.0022116, -0.0013585, 0.3225209, -0.7957554, 0.3638283}, - {0.0016139, 0.0012441, 0.0414924, 1.1441542, -0.5854768}, - {-0.0003047, -0.0000566, 0.0015184, 0.6729804, -0.2252477}, - {0.0001247, 0.0000382, 0.0000342, 0.2182860, -0.6227461}, - {-0.0000133, -0.0000088, -0.0000710, 0.0005657, 1.3996221}, - {0.0000040, 0.0000017, 0.0000021, 0.0001858, 0.0075751}}, + std::vector{ + 0.0121177, -0.0177550, -0.9641131, -0.1083059, -0.1228957, + 0.2170969, -0.0275157, 0.0037404, -0.0022116, 0.0016139, + -0.0003047, 0.0001247, -0.0000133, 0.0000040, 0.0010124, + -0.0085561, -0.3288613, 0.3571027, -1.0193308, -0.0597356, + -0.0059199, 0.0017021, -0.0009544, 0.0003072, -0.0000671, + 0.0000137, -0.0000069, 0.0027957, 0.0097982, 0.0419619, + 0.4812522, 0.0262984, 0.3922233, 0.1348872, 0.0025978, + -0.0001471, -0.0000723, 0.0000076, -0.0207324, 0.0264097, + 0.3516209, 0.3594009, -0.2008652, -1.1069577, -0.1214900, + 0.0029063, -0.0013585, 0.0012441, -0.0000566, 0.0000382, + -0.0000088, 0.0000017, 0.0007733, -0.0065209, -0.1559999, + 0.1214907, -0.4563591, 0.1279594, 0.5886482, 0.3494954, + 0.0829194, -0.0000684, 0.0004521, -0.0001155, 0.0000335, + -0.0006319, -0.0022166, -0.0063956, -0.2515393, 0.1121274, + -0.3476807, -0.0067565, 0.6285412, 0.4680188, 0.0448103, + -0.0000061, -0.0106515, 0.0139807, 0.1598894, 0.1084710, + -0.2009195, -0.6584985, 0.2448272, 0.7015212, 0.3225209, + 0.0414924, 0.0015184, 0.0000342, -0.0000710, 0.0000021, + -0.0004060, 0.0034459, 0.0648998, -0.0299992, 0.1575180, + -0.1230928, -0.3891740, -0.4984535, 0.2555826, 1.0065627, + 0.1806590, 0.0026251, -0.0001878, 0.0052914, -0.0070738, + -0.0732301, -0.0211268, 0.1880442, 0.3547063, -0.5368859, + -0.6231465, -0.7957554, 1.1441542, 0.6729804, 0.2182860, + 0.0005657, 0.0001858, 0.0001305, -0.0011021, -0.0193362, + 0.0061948, -0.0398059, 0.0498736, 0.1460453, 0.2017700, + -0.1840762, -0.3549652, -0.4357309, 1.2417183, 0.0589944, + -0.0018596, 0.0024700, 0.0257338, 0.0063415, -0.0762878, + -0.1325452, 0.2390178, 0.2554965, 0.3638283, -0.5854768, + -0.2252477, -0.6227461, 1.3996221, 0.0075751}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -3048,20 +3849,36 @@ static const std::map k99l_cation{ 6.817071, 5.065874, 3.617986, 1.304389, 1.205350}, std::vector{2, 4, 2, 4, 3, 4, 4, 4, 2, 3, 3, 2, 3}, - std::vector>{ - {0.0010124, 0.0007733, -0.0004060, 0.0001305}, - {-0.0085561, -0.0065209, 0.0034459, -0.0011021}, - {-0.3288613, -0.1559999, 0.0648998, -0.0193362}, - {0.3571027, 0.1214907, -0.0299992, 0.0061948}, - {-1.0193308, -0.4563591, 0.1575180, -0.0398059}, - {-0.0597356, 0.1279594, -0.1230928, 0.0498736}, - {-0.0059199, 0.5886482, -0.3891740, 0.1460453}, - {0.0017021, 0.3494954, -0.4984535, 0.2017700}, - {-0.0009544, 0.0829194, 0.2555826, -0.1840762}, - {0.0003072, -0.0000684, 1.0065627, -0.3549652}, - {-0.0000671, 0.0004521, 0.1806590, -0.4357309}, - {0.0000137, -0.0001155, 0.0026251, 1.2417183}, - {-0.0000069, 0.0000335, -0.0001878, 0.0589944}}, + std::vector{ + 0.0121177, -0.0177550, -0.9641131, -0.1083059, -0.1228957, + 0.2170969, -0.0275157, 0.0037404, -0.0022116, 0.0016139, + -0.0003047, 0.0001247, -0.0000133, 0.0000040, 0.0010124, + -0.0085561, -0.3288613, 0.3571027, -1.0193308, -0.0597356, + -0.0059199, 0.0017021, -0.0009544, 0.0003072, -0.0000671, + 0.0000137, -0.0000069, 0.0027957, 0.0097982, 0.0419619, + 0.4812522, 0.0262984, 0.3922233, 0.1348872, 0.0025978, + -0.0001471, -0.0000723, 0.0000076, -0.0207324, 0.0264097, + 0.3516209, 0.3594009, -0.2008652, -1.1069577, -0.1214900, + 0.0029063, -0.0013585, 0.0012441, -0.0000566, 0.0000382, + -0.0000088, 0.0000017, 0.0007733, -0.0065209, -0.1559999, + 0.1214907, -0.4563591, 0.1279594, 0.5886482, 0.3494954, + 0.0829194, -0.0000684, 0.0004521, -0.0001155, 0.0000335, + -0.0006319, -0.0022166, -0.0063956, -0.2515393, 0.1121274, + -0.3476807, -0.0067565, 0.6285412, 0.4680188, 0.0448103, + -0.0000061, -0.0106515, 0.0139807, 0.1598894, 0.1084710, + -0.2009195, -0.6584985, 0.2448272, 0.7015212, 0.3225209, + 0.0414924, 0.0015184, 0.0000342, -0.0000710, 0.0000021, + -0.0004060, 0.0034459, 0.0648998, -0.0299992, 0.1575180, + -0.1230928, -0.3891740, -0.4984535, 0.2555826, 1.0065627, + 0.1806590, 0.0026251, -0.0001878, 0.0052914, -0.0070738, + -0.0732301, -0.0211268, 0.1880442, 0.3547063, -0.5368859, + -0.6231465, -0.7957554, 1.1441542, 0.6729804, 0.2182860, + 0.0005657, 0.0001858, 0.0001305, -0.0011021, -0.0193362, + 0.0061948, -0.0398059, 0.0498736, 0.1460453, 0.2017700, + -0.1840762, -0.3549652, -0.4357309, 1.2417183, 0.0589944, + -0.0018596, 0.0024700, 0.0257338, 0.0063415, -0.0762878, + -0.1325452, 0.2390178, 0.2554965, 0.3638283, -0.5854768, + -0.2252477, -0.6227461, 1.3996221, 0.0075751}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 1}), SlaterTypeAtomicShell( 2, @@ -3069,15 +3886,34 @@ static const std::map k99l_cation{ 14.874501, 13.018575, 9.469002, 4.890660, 3.350299, 2.218200, 1.205350}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, - std::vector>{{0.0027957, -0.0006319}, - {0.0097982, -0.0022166}, - {0.0419619, -0.0063956}, - {0.4812522, -0.2515393}, - {0.0262984, 0.1121274}, - {0.3922233, -0.3476807}, - {0.1348872, -0.0067565}, - {0.0025978, 0.6285412}, - {-0.0001471, 0.4680188}, - {-0.0000723, 0.0448103}, - {0.0000076, -0.0000061}}, + std::vector{ + 0.0121177, -0.0177550, -0.9641131, -0.1083059, -0.1228957, + 0.2170969, -0.0275157, 0.0037404, -0.0022116, 0.0016139, + -0.0003047, 0.0001247, -0.0000133, 0.0000040, 0.0010124, + -0.0085561, -0.3288613, 0.3571027, -1.0193308, -0.0597356, + -0.0059199, 0.0017021, -0.0009544, 0.0003072, -0.0000671, + 0.0000137, -0.0000069, 0.0027957, 0.0097982, 0.0419619, + 0.4812522, 0.0262984, 0.3922233, 0.1348872, 0.0025978, + -0.0001471, -0.0000723, 0.0000076, -0.0207324, 0.0264097, + 0.3516209, 0.3594009, -0.2008652, -1.1069577, -0.1214900, + 0.0029063, -0.0013585, 0.0012441, -0.0000566, 0.0000382, + -0.0000088, 0.0000017, 0.0007733, -0.0065209, -0.1559999, + 0.1214907, -0.4563591, 0.1279594, 0.5886482, 0.3494954, + 0.0829194, -0.0000684, 0.0004521, -0.0001155, 0.0000335, + -0.0006319, -0.0022166, -0.0063956, -0.2515393, 0.1121274, + -0.3476807, -0.0067565, 0.6285412, 0.4680188, 0.0448103, + -0.0000061, -0.0106515, 0.0139807, 0.1598894, 0.1084710, + -0.2009195, -0.6584985, 0.2448272, 0.7015212, 0.3225209, + 0.0414924, 0.0015184, 0.0000342, -0.0000710, 0.0000021, + -0.0004060, 0.0034459, 0.0648998, -0.0299992, 0.1575180, + -0.1230928, -0.3891740, -0.4984535, 0.2555826, 1.0065627, + 0.1806590, 0.0026251, -0.0001878, 0.0052914, -0.0070738, + -0.0732301, -0.0211268, 0.1880442, 0.3547063, -0.5368859, + -0.6231465, -0.7957554, 1.1441542, 0.6729804, 0.2182860, + 0.0005657, 0.0001858, 0.0001305, -0.0011021, -0.0193362, + 0.0061948, -0.0398059, 0.0498736, 0.1460453, 0.2017700, + -0.1840762, -0.3549652, -0.4357309, 1.2417183, 0.0589944, + -0.0018596, 0.0024700, 0.0257338, 0.0063415, -0.0762878, + -0.1325452, 0.2390178, 0.2554965, 0.3638283, -0.5854768, + -0.2252477, -0.6227461, 1.3996221, 0.0075751}, std::vector{5, 5}, std::vector{5, 5})})}}; diff --git a/include/integratorxx/atomic_densities/k99l_neutral.cpp b/include/integratorxx/atomic_densities/k99l_neutral.cpp index 876d740..3761085 100644 --- a/include/integratorxx/atomic_densities/k99l_neutral.cpp +++ b/include/integratorxx/atomic_densities/k99l_neutral.cpp @@ -1,19 +1,19 @@ #include "SlaterAtomicShell.hpp" #include static const std::map k99l_neutral{ - {1, SlaterTypeAtom( - 1, - std::vector{ - /** - * - * Slater-type orbital Hartree-Fock calculation for H - * - * Etot=-0.5 Ekin=0.5 - */ - SlaterTypeAtomicShell( - 0, std::vector{1.000000}, std::vector{1}, - std::vector>{{1.0000000}}, - std::vector{1}, std::vector{0})})}, + {1, + SlaterTypeAtom(1, + std::vector{ + /** + * + * Slater-type orbital Hartree-Fock calculation for H + * + * Etot=-0.5 Ekin=0.5 + */ + SlaterTypeAtomicShell( + 0, std::vector{1.000000}, + std::vector{1}, std::vector{1.0000000}, + std::vector{1}, std::vector{0})})}, {2, SlaterTypeAtom(2, std::vector{ @@ -28,11 +28,8 @@ static const std::map k99l_neutral{ std::vector{6.437494, 3.384356, 2.177906, 1.455077, 1.354958}, std::vector{2, 1, 1, 1, 2}, - std::vector>{{0.0008103}, - {0.0798826}, - {0.1801610}, - {0.7407925}, - {0.0272015}}, + std::vector{0.0008103, 0.0798826, 0.1801610, + 0.7407925, 0.0272015}, std::vector{1}, std::vector{1})})}, {3, SlaterTypeAtom( @@ -49,14 +46,11 @@ static const std::map k99l_neutral{ std::vector{10.335672, 5.553473, 3.453336, 2.416445, 1.555772, 0.889955, 0.637402, 0.626614}, std::vector{1, 1, 1, 1, 1, 1, 2, 1}, - std::vector>{{0.0014270, 0.0002728}, - {-0.0514718, -0.0059858}, - {-0.1471640, -0.0400549}, - {-0.8105589, -0.0273618}, - {-0.0077788, -0.1448297}, - {0.0004098, -0.6053390}, - {-0.0005029, 0.5955827}, - {-0.0002691, 0.9979831}}, + std::vector{ + 0.0014270, -0.0514718, -0.1471640, -0.8105589, -0.0077788, + 0.0004098, -0.0005029, -0.0002691, 0.0002728, -0.0059858, + -0.0400549, -0.0273618, -0.1448297, -0.6053390, 0.5955827, + 0.9979831}, std::vector{1, 1}, std::vector{1, 0})})}, {4, SlaterTypeAtom( @@ -73,14 +67,11 @@ static const std::map k99l_neutral{ std::vector{12.683501, 8.105927, 5.152556, 3.472467, 2.349757, 1.406429, 0.821620, 0.786473}, std::vector{1, 1, 1, 1, 1, 1, 2, 1}, - std::vector>{{-0.0024917, 0.0004442}, - {0.0314015, -0.0030990}, - {0.0849694, -0.0367056}, - {0.8685562, 0.0138910}, - {0.0315855, -0.3598016}, - {-0.0035284, -0.2563459}, - {-0.0004149, 0.2434108}, - {0.0012299, 1.1150995}}, + std::vector{ + -0.0024917, 0.0314015, 0.0849694, 0.8685562, 0.0315855, + -0.0035284, -0.0004149, 0.0012299, 0.0004442, -0.0030990, + -0.0367056, 0.0138910, -0.3598016, -0.2563459, 0.2434108, + 1.1150995}, std::vector{1, 1}, std::vector{1, 1})})}, {5, SlaterTypeAtom( @@ -97,27 +88,24 @@ static const std::map k99l_neutral{ std::vector{16.109305, 7.628062, 6.135799, 4.167618, 2.488602, 1.642523, 0.991698, 0.787218}, std::vector{2, 1, 2, 1, 1, 2, 1, 1}, - std::vector>{{-0.0005529, -0.0001239}, - {-0.2350117, 0.0122241}, - {-0.1508924, 0.0355967}, - {-0.6421165, -0.1987214}, - {-0.0011507, -0.5378967}, - {-0.0008611, -0.1199728}, - {0.0004712, 1.4382402}, - {-0.0002323, 0.0299258}}, + std::vector{ + -0.0005529, -0.2350117, -0.1508924, -0.6421165, -0.0011507, + -0.0008611, 0.0004712, -0.0002323, 0.0000599, 0.0113751, + 0.0095096, 0.1647518, 0.3367860, 0.4099162, 0.1329396, + -0.0001239, 0.0122241, 0.0355967, -0.1987214, -0.5378967, + -0.1199728, 1.4382402, 0.0299258}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, std::vector{12.135370, 5.508493, 3.930298, 2.034395, 1.301082, 0.919434, 0.787218}, std::vector{3, 2, 3, 2, 2, 2, 2}, - std::vector>{{0.0000599}, - {0.0113751}, - {0.0095096}, - {0.1647518}, - {0.3367860}, - {0.4099162}, - {0.1329396}}, + std::vector{ + -0.0005529, -0.2350117, -0.1508924, -0.6421165, -0.0011507, + -0.0008611, 0.0004712, -0.0002323, 0.0000599, 0.0113751, + 0.0095096, 0.1647518, 0.3367860, 0.4099162, 0.1329396, + -0.0001239, 0.0122241, 0.0355967, -0.1987214, -0.5378967, + -0.1199728, 1.4382402, 0.0299258}, std::vector{1}, std::vector{0})})}, {6, SlaterTypeAtom( @@ -134,27 +122,24 @@ static const std::map k99l_neutral{ std::vector{18.890445, 9.238787, 7.517513, 5.100368, 3.276630, 2.270243, 1.192963, 0.930957}, std::vector{2, 1, 2, 1, 1, 2, 1, 1}, - std::vector>{{-0.0005490, -0.0001371}, - {-0.2240196, 0.0125129}, - {-0.1458182, 0.0314257}, - {-0.6531614, -0.1900434}, - {-0.0040799, -0.4731413}, - {-0.0011082, -0.0222123}, - {-0.0002033, 1.2890026}, - {-0.0000658, 0.0176521}}, + std::vector{ + -0.0005490, -0.2240196, -0.1458182, -0.6531614, -0.0040799, + -0.0011082, -0.0002033, -0.0000658, 0.0000552, 0.0137471, + 0.0162926, 0.2011747, 0.3651183, 0.3811596, 0.0951923, + -0.0001371, 0.0125129, 0.0314257, -0.1900434, -0.4731413, + -0.0222123, 1.2890026, 0.0176521}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, std::vector{15.083626, 6.565676, 4.729110, 2.494494, 1.601933, 1.123315, 0.930957}, std::vector{3, 2, 3, 2, 2, 2, 2}, - std::vector>{{0.0000552}, - {0.0137471}, - {0.0162926}, - {0.2011747}, - {0.3651183}, - {0.3811596}, - {0.0951923}}, + std::vector{ + -0.0005490, -0.2240196, -0.1458182, -0.6531614, -0.0040799, + -0.0011082, -0.0002033, -0.0000658, 0.0000552, 0.0137471, + 0.0162926, 0.2011747, 0.3651183, 0.3811596, 0.0951923, + -0.0001371, 0.0125129, 0.0314257, -0.1900434, -0.4731413, + -0.0222123, 1.2890026, 0.0176521}, std::vector{2}, std::vector{0})})}, {7, SlaterTypeAtom( @@ -171,27 +156,24 @@ static const std::map k99l_neutral{ std::vector{21.666277, 10.957976, 8.981511, 6.085323, 3.948957, 2.648617, 1.406521, 1.065447}, std::vector{2, 1, 2, 1, 1, 2, 1, 1}, - std::vector>{{-0.0005456, -0.0001302}, - {-0.1970483, 0.0186923}, - {-0.1281924, 0.0337130}, - {-0.6885659, -0.2066322}, - {-0.0102852, -0.4498099}, - {-0.0012032, 0.0126996}, - {-0.0003913, 1.2313602}, - {-0.0000291, 0.0261302}}, + std::vector{ + -0.0005456, -0.1970483, -0.1281924, -0.6885659, -0.0102852, + -0.0012032, -0.0003913, -0.0000291, 0.0000533, 0.0160353, + 0.0221910, 0.2314394, 0.3844061, 0.3515842, 0.0723077, + -0.0001302, 0.0186923, 0.0337130, -0.2066322, -0.4498099, + 0.0126996, 1.2313602, 0.0261302}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, std::vector{17.587523, 7.584576, 5.559658, 2.932934, 1.874157, 1.306305, 1.065447}, std::vector{3, 2, 3, 2, 2, 2, 2}, - std::vector>{{0.0000533}, - {0.0160353}, - {0.0221910}, - {0.2314394}, - {0.3844061}, - {0.3515842}, - {0.0723077}}, + std::vector{ + -0.0005456, -0.1970483, -0.1281924, -0.6885659, -0.0102852, + -0.0012032, -0.0003913, -0.0000291, 0.0000533, 0.0160353, + 0.0221910, 0.2314394, 0.3844061, 0.3515842, 0.0723077, + -0.0001302, 0.0186923, 0.0337130, -0.2066322, -0.4498099, + 0.0126996, 1.2313602, 0.0261302}, std::vector{3}, std::vector{0})})}, {8, SlaterTypeAtom( @@ -208,27 +190,24 @@ static const std::map k99l_neutral{ std::vector{24.975698, 12.554759, 10.357096, 7.071190, 4.804646, 2.785958, 1.606267, 1.124194}, std::vector{2, 1, 2, 1, 1, 2, 1, 1}, - std::vector>{{-0.0004756, -0.0001236}, - {-0.1852813, 0.0164417}, - {-0.1195096, 0.0288443}, - {-0.6980503, -0.1793400}, - {-0.0198704, -0.4384450}, - {-0.0014337, 0.0752410}, - {-0.0000556, 1.1524847}, - {-0.0001180, 0.0142550}}, + std::vector{ + -0.0004756, -0.1852813, -0.1195096, -0.6980503, -0.0198704, + -0.0014337, -0.0000556, -0.0001180, 0.0000481, 0.0171803, + 0.0268010, 0.2528558, 0.3853260, 0.3433520, 0.0652167, + -0.0001236, 0.0164417, 0.0288443, -0.1793400, -0.4384450, + 0.0752410, 1.1524847, 0.0142550}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, std::vector{20.797000, 8.661006, 6.427925, 3.402194, 2.135366, 1.425500, 1.124194}, std::vector{3, 2, 3, 2, 2, 2, 2}, - std::vector>{{0.0000481}, - {0.0171803}, - {0.0268010}, - {0.2528558}, - {0.3853260}, - {0.3433520}, - {0.0652167}}, + std::vector{ + -0.0004756, -0.1852813, -0.1195096, -0.6980503, -0.0198704, + -0.0014337, -0.0000556, -0.0001180, 0.0000481, 0.0171803, + 0.0268010, 0.2528558, 0.3853260, 0.3433520, 0.0652167, + -0.0001236, 0.0164417, 0.0288443, -0.1793400, -0.4384450, + 0.0752410, 1.1524847, 0.0142550}, std::vector{3}, std::vector{1})})}, {9, SlaterTypeAtom( @@ -245,27 +224,24 @@ static const std::map k99l_neutral{ std::vector{27.647598, 14.291092, 11.832995, 8.080680, 5.633450, 3.182099, 1.812284, 1.208319}, std::vector{2, 1, 2, 1, 1, 2, 1, 1}, - std::vector>{{-0.0004697, -0.0001318}, - {-0.1659861, 0.0120793}, - {-0.1073798, 0.0223256}, - {-0.7181088, -0.1484346}, - {-0.0291976, -0.4452401}, - {-0.0015668, 0.1053716}, - {-0.0001671, 1.1104016}, - {-0.0001024, 0.0133407}}, + std::vector{ + -0.0004697, -0.1659861, -0.1073798, -0.7181088, -0.0291976, + -0.0015668, -0.0001671, -0.0001024, 0.0000474, 0.0187577, + 0.0309393, 0.2700273, 0.3918133, 0.3293205, 0.0568617, + -0.0001318, 0.0120793, 0.0223256, -0.1484346, -0.4452401, + 0.1053716, 1.1104016, 0.0133407}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, std::vector{22.939589, 9.684811, 7.284146, 3.846095, 2.385087, 1.560088, 1.208319}, std::vector{3, 2, 3, 2, 2, 2, 2}, - std::vector>{{0.0000474}, - {0.0187577}, - {0.0309393}, - {0.2700273}, - {0.3918133}, - {0.3293205}, - {0.0568617}}, + std::vector{ + -0.0004697, -0.1659861, -0.1073798, -0.7181088, -0.0291976, + -0.0015668, -0.0001671, -0.0001024, 0.0000474, 0.0187577, + 0.0309393, 0.2700273, 0.3918133, 0.3293205, 0.0568617, + -0.0001318, 0.0120793, 0.0223256, -0.1484346, -0.4452401, + 0.1053716, 1.1104016, 0.0133407}, std::vector{3}, std::vector{2})})}, {10, SlaterTypeAtom( @@ -284,27 +260,26 @@ static const std::map k99l_neutral{ 2.016153, 1.304155}, std::vector{2, 1, 2, 1, 1, 2, 1, 1}, - std::vector>{{-0.0005654, -0.0001682}, - {-0.1341233, 0.0046073}, - {-0.0891954, 0.0131200}, - {-0.7527202, -0.1044881}, - {-0.0417988, -0.4632619}, - {-0.0017244, 0.1258193}, - {-0.0002064, 1.0809135}, - {-0.0001014, 0.0127644}}, + std::vector{ + -0.0005654, -0.1341233, -0.0891954, -0.7527202, -0.0417988, + -0.0017244, -0.0002064, -0.0001014, 0.0000409, 0.0203038, + 0.0340866, 0.2801866, 0.3958489, 0.3203928, 0.0510413, + -0.0001682, 0.0046073, 0.0131200, -0.1044881, -0.4632619, + 0.1258193, 1.0809135, 0.0127644}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, std::vector{25.731219, 10.674843, 8.124569, 4.295590, - 2.648660, 1.710436, 1.304155}, + 2.648660, + 1.710436, + 1.304155}, std::vector{3, 2, 3, 2, 2, 2, 2}, - std::vector>{{0.0000409}, - {0.0203038}, - {0.0340866}, - {0.2801866}, - {0.3958489}, - {0.3203928}, - {0.0510413}}, + std::vector{ + -0.0005654, -0.1341233, -0.0891954, -0.7527202, -0.0417988, + -0.0017244, -0.0002064, -0.0001014, 0.0000409, 0.0203038, + 0.0340866, 0.2801866, 0.3958489, 0.3203928, 0.0510413, + -0.0001682, 0.0046073, 0.0131200, -0.1044881, -0.4632619, + 0.1258193, 1.0809135, 0.0127644}, std::vector{3}, std::vector{3})})}, {11, SlaterTypeAtom( @@ -324,32 +299,30 @@ static const std::map k99l_neutral{ 1.097424, 0.620107, 0.603494}, std::vector{2, 1, 2, 1, 1, 2, 1, 1, 2, 1}, - std::vector>{ - {0.0004501, -0.0001077, 0.0000179}, - {0.1721192, 0.0260931, -0.0024656}, - {0.1153891, 0.0324851, -0.0035309}, - {0.7194672, -0.2370856, 0.0269246}, - {0.0130293, -0.5048822, 0.0833110}, - {0.0021183, -0.0246135, -0.0077460}, - {0.0011034, 1.3396630, -0.1263390}, - {-0.0000575, 0.0054488, -0.3585874}, - {-0.0000167, 0.0010882, 0.8979831}, - {0.0000400, -0.0022657, 0.3366263}}, + std::vector{ + 0.0004501, 0.1721192, 0.1153891, 0.7194672, 0.0130293, + 0.0021183, 0.0011034, -0.0000575, -0.0000167, 0.0000400, + 0.0000406, 0.0261868, 0.0469221, 0.3344314, 0.4892686, + 0.1864531, 0.0006350, -0.0001077, 0.0260931, 0.0324851, + -0.2370856, -0.5048822, -0.0246135, 1.3396630, 0.0054488, + 0.0010882, -0.0022657, 0.0000179, -0.0024656, -0.0035309, + 0.0269246, 0.0833110, -0.0077460, -0.1263390, -0.3585874, + 0.8979831, 0.3366263}, std::vector{1, 1, 1}, std::vector{1, 1, 0}), SlaterTypeAtomicShell( 1, std::vector{28.733630, 11.509522, 8.818515, 4.565004, - 2.734448, - 1.904519, - 0.603494}, + 2.734448, 1.904519, 0.603494}, std::vector{3, 2, 3, 2, 2, 2, 2}, - std::vector>{{0.0000406}, - {0.0261868}, - {0.0469221}, - {0.3344314}, - {0.4892686}, - {0.1864531}, - {0.0006350}}, + std::vector{ + 0.0004501, 0.1721192, 0.1153891, 0.7194672, 0.0130293, + 0.0021183, 0.0011034, -0.0000575, -0.0000167, 0.0000400, + 0.0000406, 0.0261868, 0.0469221, 0.3344314, 0.4892686, + 0.1864531, 0.0006350, -0.0001077, 0.0260931, 0.0324851, + -0.2370856, -0.5048822, -0.0246135, 1.3396630, 0.0054488, + 0.0010882, -0.0022657, 0.0000179, -0.0024656, -0.0035309, + 0.0269246, 0.0833110, -0.0077460, -0.1263390, -0.3585874, + 0.8979831, 0.3366263}, std::vector{3}, std::vector{3})})}, {12, SlaterTypeAtom( @@ -369,32 +342,30 @@ static const std::map k99l_neutral{ 0.750076, 0.711410}, std::vector{2, 1, 2, 1, 1, 2, 1, 1, 2, 1}, - std::vector>{ - {-0.0004360, 0.0001304, 0.0000306}, - {-0.1729871, -0.0094505, 0.0007143}, - {-0.1169158, -0.0167113, -0.0009558}, - {-0.7144360, 0.1266857, 0.0081759}, - {-0.0148335, 0.6252975, 0.1267181}, - {-0.0028713, 0.1486317, 0.0042013}, - {-0.0011717, -1.4729320, -0.0558535}, - {0.0000626, -0.0053579, -0.6244636}, - {0.0000076, -0.0001472, 0.5390530}, - {-0.0000173, 0.0003601, 0.7823663}}, + std::vector{ + -0.0004360, -0.1729871, -0.1169158, -0.7144360, -0.0148335, + -0.0028713, -0.0011717, 0.0000626, 0.0000076, -0.0000173, + 0.0000356, 0.0286249, 0.0513208, 0.3387086, 0.5624952, + 0.0909855, 0.0006711, 0.0001304, -0.0094505, -0.0167113, + 0.1266857, 0.6252975, 0.1486317, -1.4729320, -0.0053579, + -0.0001472, 0.0003601, 0.0000306, 0.0007143, -0.0009558, + 0.0081759, 0.1267181, 0.0042013, -0.0558535, -0.6244636, + 0.5390530, 0.7823663}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{32.077221, 12.495413, 9.644163, 5.042248, - 3.070882, - 2.086080, - 0.711410}, + 3.070882, 2.086080, 0.711410}, std::vector{3, 2, 3, 2, 2, 2, 2}, - std::vector>{{0.0000356}, - {0.0286249}, - {0.0513208}, - {0.3387086}, - {0.5624952}, - {0.0909855}, - {0.0006711}}, + std::vector{ + -0.0004360, -0.1729871, -0.1169158, -0.7144360, -0.0148335, + -0.0028713, -0.0011717, 0.0000626, 0.0000076, -0.0000173, + 0.0000356, 0.0286249, 0.0513208, 0.3387086, 0.5624952, + 0.0909855, 0.0006711, 0.0001304, -0.0094505, -0.0167113, + 0.1266857, 0.6252975, 0.1486317, -1.4729320, -0.0053579, + -0.0001472, 0.0003601, 0.0000306, 0.0007143, -0.0009558, + 0.0081759, 0.1267181, 0.0042013, -0.0558535, -0.6244636, + 0.5390530, 0.7823663}, std::vector{3}, std::vector{3})})}, {13, SlaterTypeAtom( @@ -414,37 +385,35 @@ static const std::map k99l_neutral{ 0.707141, 0.647998}, std::vector{1, 1, 1, 2, 1, 2, 1, 1, 2, 1}, - std::vector>{ - {0.0016984, -0.0006857, -0.0001786}, - {-0.0106334, 0.0030978, 0.0007977}, - {-0.9324788, 0.2903958, 0.0593803}, - {-0.0712122, 0.1788086, 0.0376137}, - {-0.0047377, 0.4039318, 0.4131777}, - {-0.0037917, -0.1398263, 0.3590308}, - {0.0042404, -1.3388160, -0.8526617}, - {-0.0003400, -0.0020328, -0.8245610}, - {-0.0000438, 0.0001916, -0.6786038}, - {0.0000858, -0.0005141, 2.1291109}}, + std::vector{ + 0.0016984, -0.0106334, -0.9324788, -0.0712122, -0.0047377, + -0.0037917, 0.0042404, -0.0003400, -0.0000438, 0.0000858, + -0.0000924, 0.0018114, 0.0035228, 0.1462357, 0.3034811, + 0.5033633, 0.0995579, 0.0023526, -0.0008711, 0.0002671, + -0.0006857, 0.0030978, 0.2903958, 0.1788086, 0.4039318, + -0.1398263, -1.3388160, -0.0020328, 0.0001916, -0.0005141, + 0.0000180, -0.0003532, -0.0002071, -0.0259716, -0.0684621, + -0.0224624, -0.1694494, 0.3150565, 0.7451950, 0.0230875, + -0.0001786, 0.0007977, 0.0593803, 0.0376137, 0.4131777, + 0.3590308, -0.8526617, -0.8245610, -0.6786038, 2.1291109}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, - std::vector{ - 32.912282, 19.759796, - 11.877702, 7.686895, 5.052741, 3.511684, 2.582466, - 1.012303, 0.703112, - 0.647998}, + std::vector{32.912282, 19.759796, 11.877702, 7.686895, + 5.052741, 3.511684, 2.582466, 1.012303, + 0.703112, 0.647998}, std::vector{2, 2, 2, 2, 2, 2, 2, 2, 2, 3}, - std::vector>{ - {-0.0000924, 0.0000180}, - {0.0018114, -0.0003532}, - {0.0035228, -0.0002071}, - {0.1462357, -0.0259716}, - {0.3034811, -0.0684621}, - {0.5033633, -0.0224624}, - {0.0995579, -0.1694494}, - {0.0023526, 0.3150565}, - {-0.0008711, 0.7451950}, - {0.0002671, 0.0230875}}, + std::vector{ + 0.0016984, -0.0106334, -0.9324788, -0.0712122, -0.0047377, + -0.0037917, 0.0042404, -0.0003400, -0.0000438, 0.0000858, + -0.0000924, 0.0018114, 0.0035228, 0.1462357, 0.3034811, + 0.5033633, 0.0995579, 0.0023526, -0.0008711, 0.0002671, + -0.0006857, 0.0030978, 0.2903958, 0.1788086, 0.4039318, + -0.1398263, -1.3388160, -0.0020328, 0.0001916, -0.0005141, + 0.0000180, -0.0003532, -0.0002071, -0.0259716, -0.0684621, + -0.0224624, -0.1694494, 0.3150565, 0.7451950, 0.0230875, + -0.0001786, 0.0007977, 0.0593803, 0.0376137, 0.4131777, + 0.3590308, -0.8526617, -0.8245610, -0.6786038, 2.1291109}, std::vector{3, 1}, std::vector{3, 0})})}, {14, SlaterTypeAtom( @@ -464,17 +433,20 @@ static const std::map k99l_neutral{ 0.975003, 0.770863}, std::vector{1, 1, 1, 2, 1, 2, 1, 1, 1, 1}, - std::vector>{ - {0.0027330, 0.0010884, -0.0003241}, - {-0.0101378, -0.0032055, 0.0009458}, - {-0.9311367, -0.2917220, 0.0659012}, - {-0.0745227, -0.1774382, 0.0416884}, - {-0.0042718, -0.3282571, 0.6266028}, - {-0.0034503, 0.3203634, 0.5323327}, - {0.0037882, 1.0983224, -1.3386717}, - {-0.0003537, 0.0013121, -0.8164418}, - {0.0001180, 0.0012855, 1.6628928}, - {-0.0000551, -0.0003025, -0.0327784}}, + std::vector{ + 0.0027330, -0.0101378, -0.9311367, -0.0745227, + -0.0042718, -0.0034503, 0.0037882, -0.0003537, + 0.0001180, -0.0000551, -0.0000771, 0.0019986, + 0.0027286, 0.1324846, 0.2686232, 0.5215984, + 0.1236799, 0.0026814, -0.0007868, 0.0002433, + 0.0010884, -0.0032055, -0.2917220, -0.1774382, + -0.3282571, 0.3203634, 1.0983224, 0.0013121, + 0.0012855, -0.0003025, 0.0000186, -0.0004618, + 0.0010049, -0.0298094, -0.0732137, -0.0253179, + -0.2177402, 0.3957806, 0.6899150, 0.0234931, + -0.0003241, 0.0009458, 0.0659012, 0.0416884, + 0.6266028, 0.5323327, -1.3386717, -0.8164418, + 1.6628928, -0.0327784}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -484,17 +456,20 @@ static const std::map k99l_neutral{ 1.252393, 0.870155, 0.770863}, std::vector{2, 2, 2, 2, 2, 2, 2, 2, 2, 3}, - std::vector>{ - {-0.0000771, 0.0000186}, - {0.0019986, -0.0004618}, - {0.0027286, 0.0010049}, - {0.1324846, -0.0298094}, - {0.2686232, -0.0732137}, - {0.5215984, -0.0253179}, - {0.1236799, -0.2177402}, - {0.0026814, 0.3957806}, - {-0.0007868, 0.6899150}, - {0.0002433, 0.0234931}}, + std::vector{ + 0.0027330, -0.0101378, -0.9311367, -0.0745227, + -0.0042718, -0.0034503, 0.0037882, -0.0003537, + 0.0001180, -0.0000551, -0.0000771, 0.0019986, + 0.0027286, 0.1324846, 0.2686232, 0.5215984, + 0.1236799, 0.0026814, -0.0007868, 0.0002433, + 0.0010884, -0.0032055, -0.2917220, -0.1774382, + -0.3282571, 0.3203634, 1.0983224, 0.0013121, + 0.0012855, -0.0003025, 0.0000186, -0.0004618, + 0.0010049, -0.0298094, -0.0732137, -0.0253179, + -0.2177402, 0.3957806, 0.6899150, 0.0234931, + -0.0003241, 0.0009458, 0.0659012, 0.0416884, + 0.6266028, 0.5323327, -1.3386717, -0.8164418, + 1.6628928, -0.0327784}, std::vector{3, 2}, std::vector{3, 0})})}, {15, SlaterTypeAtom( @@ -513,17 +488,20 @@ static const std::map k99l_neutral{ 1.110511, 0.885109}, std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1}, - std::vector>{ - {-0.0003053, -0.0000832, 0.0000516}, - {-0.2060038, 0.0429022, 0.0230913}, - {-0.1348631, 0.0434537, 0.0169021}, - {0.1932441, 0.0832682, 0.0630092}, - {-0.8490745, -0.5222080, 0.1114601}, - {-0.0023024, 0.4398440, 0.1136681}, - {0.0004126, 0.6399510, -0.1938357}, - {-0.0001709, 0.0289095, -1.0898485}, - {0.0000788, 0.0010930, 1.6678177}, - {-0.0000352, -0.0000757, -0.0576567}}, + std::vector{ + -0.0003053, -0.2060038, -0.1348631, 0.1932441, + -0.8490745, -0.0023024, 0.0004126, -0.0001709, + 0.0000788, -0.0000352, -0.0000830, -0.0037430, + 0.1235617, 0.0793192, 0.5133664, -0.1399868, + 0.4681291, 0.0021171, -0.0005972, 0.0002485, + -0.0000832, 0.0429022, 0.0434537, 0.0832682, + -0.5222080, 0.4398440, 0.6399510, 0.0289095, + 0.0010930, -0.0000757, 0.0000233, 0.0009662, + -0.0317780, -0.0258695, -0.0918254, 0.0001315, + -0.2476404, 0.3847957, 0.5829971, 0.1655351, + 0.0000516, 0.0230913, 0.0169021, 0.0630092, + 0.1114601, 0.1136681, -0.1938357, -1.0898485, + 1.6678177, -0.0576567}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -533,17 +511,20 @@ static const std::map k99l_neutral{ 1.537478, 1.075424, 0.885109}, std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2}, - std::vector>{ - {-0.0000830, 0.0000233}, - {-0.0037430, 0.0009662}, - {0.1235617, -0.0317780}, - {0.0793192, -0.0258695}, - {0.5133664, -0.0918254}, - {-0.1399868, 0.0001315}, - {0.4681291, -0.2476404}, - {0.0021171, 0.3847957}, - {-0.0005972, 0.5829971}, - {0.0002485, 0.1655351}}, + std::vector{ + -0.0003053, -0.2060038, -0.1348631, 0.1932441, + -0.8490745, -0.0023024, 0.0004126, -0.0001709, + 0.0000788, -0.0000352, -0.0000830, -0.0037430, + 0.1235617, 0.0793192, 0.5133664, -0.1399868, + 0.4681291, 0.0021171, -0.0005972, 0.0002485, + -0.0000832, 0.0429022, 0.0434537, 0.0832682, + -0.5222080, 0.4398440, 0.6399510, 0.0289095, + 0.0010930, -0.0000757, 0.0000233, 0.0009662, + -0.0317780, -0.0258695, -0.0918254, 0.0001315, + -0.2476404, 0.3847957, 0.5829971, 0.1655351, + 0.0000516, 0.0230913, 0.0169021, 0.0630092, + 0.1114601, 0.1136681, -0.1938357, -1.0898485, + 1.6678177, -0.0576567}, std::vector{3, 3}, std::vector{3, 0})})}, {16, SlaterTypeAtom( @@ -562,37 +543,35 @@ static const std::map k99l_neutral{ 1.274078, 0.935274}, std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1}, - std::vector>{ - {-0.0003311, -0.0000964, 0.0000376}, - {-0.2185996, 0.0340191, 0.0034601}, - {-0.1458971, 0.0353772, 0.0007431}, - {0.2712632, 0.1313550, 0.0178604}, - {-0.8952737, -0.5589279, 0.2001706}, - {-0.0006092, 0.5184366, 0.1462161}, - {-0.0004666, 0.5633707, -0.2861706}, - {0.0002312, 0.0316144, -1.0966241}, - {0.0000167, 0.0018838, 1.6354332}, - {0.0000022, -0.0001474, 0.0090317}}, + std::vector{ + -0.0003311, -0.2185996, -0.1458971, 0.2712632, -0.8952737, + -0.0006092, -0.0004666, 0.0002312, 0.0000167, 0.0000022, + -0.0000773, -0.0034844, 0.1229454, 0.0714001, 0.5908461, + -0.1122147, 0.3682991, 0.0025488, 0.0001394, 0.0002639, + -0.0000964, 0.0340191, 0.0353772, 0.1313550, -0.5589279, + 0.5184366, 0.5633707, 0.0316144, 0.0018838, -0.0001474, + 0.0000233, 0.0009714, -0.0352972, -0.0278951, -0.0770693, + 0.0839057, -0.3602018, 0.4024984, 0.5932585, 0.1586131, + 0.0000376, 0.0034601, 0.0007431, 0.0178604, 0.2001706, + 0.1462161, -0.2861706, -1.0966241, 1.6354332, 0.0090317}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, - std::vector{40.400452, 19.793965, 11.660972, - 10.088606, 5.687485, 3.866997, 3.641627, - 1.835517, - 1.197266, - 0.935274}, + std::vector{40.400452, 19.793965, 11.660972, 10.088606, + 5.687485, 3.866997, 3.641627, 1.835517, + 1.197266, 0.935274}, std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2}, - std::vector>{ - {-0.0000773, 0.0000233}, - {-0.0034844, 0.0009714}, - {0.1229454, -0.0352972}, - {0.0714001, -0.0278951}, - {0.5908461, -0.0770693}, - {-0.1122147, 0.0839057}, - {0.3682991, -0.3602018}, - {0.0025488, 0.4024984}, - {0.0001394, 0.5932585}, - {0.0002639, 0.1586131}}, + std::vector{ + -0.0003311, -0.2185996, -0.1458971, 0.2712632, -0.8952737, + -0.0006092, -0.0004666, 0.0002312, 0.0000167, 0.0000022, + -0.0000773, -0.0034844, 0.1229454, 0.0714001, 0.5908461, + -0.1122147, 0.3682991, 0.0025488, 0.0001394, 0.0002639, + -0.0000964, 0.0340191, 0.0353772, 0.1313550, -0.5589279, + 0.5184366, 0.5633707, 0.0316144, 0.0018838, -0.0001474, + 0.0000233, 0.0009714, -0.0352972, -0.0278951, -0.0770693, + 0.0839057, -0.3602018, 0.4024984, 0.5932585, 0.1586131, + 0.0000376, 0.0034601, 0.0007431, 0.0178604, 0.2001706, + 0.1462161, -0.2861706, -1.0966241, 1.6354332, 0.0090317}, std::vector{3, 3}, std::vector{3, 1})})}, {17, SlaterTypeAtom( @@ -611,37 +590,35 @@ static const std::map k99l_neutral{ 1.427728, 1.006380}, std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1}, - std::vector>{ - {-0.0002524, -0.0000722, 0.0000402}, - {-0.1814618, 0.0445893, 0.0037577}, - {-0.1155390, 0.0426753, 0.0006709}, - {0.2068512, 0.0759190, 0.0227232}, - {-0.9022700, -0.5277537, 0.1486623}, - {-0.0017631, 0.7717007, 0.0455228}, - {0.0004191, 0.3283319, -0.4489641}, - {-0.0000254, 0.0097044, -0.8603633}, - {0.0000530, 0.0032987, 1.6497514}, - {-0.0000081, -0.0004079, 0.0275982}}, + std::vector{ + -0.0002524, -0.1814618, -0.1155390, 0.2068512, -0.9022700, + -0.0017631, 0.0004191, -0.0000254, 0.0000530, -0.0000081, + -0.0000618, -0.0032830, 0.1185708, 0.0572152, 0.6133383, + -0.1362286, 0.3818518, 0.0021977, 0.0008173, 0.0002335, + -0.0000722, 0.0445893, 0.0426753, 0.0759190, -0.5277537, + 0.7717007, 0.3283319, 0.0097044, 0.0032987, -0.0004079, + 0.0000198, 0.0009768, -0.0369629, -0.0262659, -0.0707982, + 0.1675670, -0.4534267, 0.4593440, 0.5677005, 0.1293086, + 0.0000402, 0.0037577, 0.0006709, 0.0227232, 0.1486623, + 0.0455228, -0.4489641, -0.8603633, 1.6497514, 0.0275982}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, - std::vector{44.251905, 21.017294, 12.370142, - 10.884681, 6.217866, 4.148675, 3.863174, - 2.015464, - 1.296207, - 1.006380}, + std::vector{44.251905, 21.017294, 12.370142, 10.884681, + 6.217866, 4.148675, 3.863174, 2.015464, + 1.296207, 1.006380}, std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2}, - std::vector>{ - {-0.0000618, 0.0000198}, - {-0.0032830, 0.0009768}, - {0.1185708, -0.0369629}, - {0.0572152, -0.0262659}, - {0.6133383, -0.0707982}, - {-0.1362286, 0.1675670}, - {0.3818518, -0.4534267}, - {0.0021977, 0.4593440}, - {0.0008173, 0.5677005}, - {0.0002335, 0.1293086}}, + std::vector{ + -0.0002524, -0.1814618, -0.1155390, 0.2068512, -0.9022700, + -0.0017631, 0.0004191, -0.0000254, 0.0000530, -0.0000081, + -0.0000618, -0.0032830, 0.1185708, 0.0572152, 0.6133383, + -0.1362286, 0.3818518, 0.0021977, 0.0008173, 0.0002335, + -0.0000722, 0.0445893, 0.0426753, 0.0759190, -0.5277537, + 0.7717007, 0.3283319, 0.0097044, 0.0032987, -0.0004079, + 0.0000198, 0.0009768, -0.0369629, -0.0262659, -0.0707982, + 0.1675670, -0.4534267, 0.4593440, 0.5677005, 0.1293086, + 0.0000402, 0.0037577, 0.0006709, 0.0227232, 0.1486623, + 0.0455228, -0.4489641, -0.8603633, 1.6497514, 0.0275982}, std::vector{3, 3}, std::vector{3, 2})})}, {18, SlaterTypeAtom( @@ -660,37 +637,35 @@ static const std::map k99l_neutral{ 1.567689, 1.087214}, std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1}, - std::vector>{ - {-0.0002716, -0.0000726, 0.0000359}, - {-0.1710204, 0.0279220, -0.0112280}, - {-0.1141106, 0.0286702, -0.0115130}, - {0.2067242, 0.0504759, -0.0092934}, - {-0.9132755, -0.4849957, 0.1752091}, - {-0.0023696, 0.8698150, -0.0561490}, - {0.0014535, 0.2352997, -0.5300804}, - {-0.0007953, 0.0088439, -0.6888917}, - {0.0001863, 0.0035499, 1.6573375}, - {-0.0000528, -0.0003098, 0.0288341}}, + std::vector{ + -0.0002716, -0.1710204, -0.1141106, 0.2067242, -0.9132755, + -0.0023696, 0.0014535, -0.0007953, 0.0001863, -0.0000528, + -0.0000613, -0.0031317, 0.1112736, 0.0425036, 0.6339220, + -0.1615644, 0.4032696, 0.0011903, -0.0000900, 0.0000414, + -0.0000726, 0.0279220, 0.0286702, 0.0504759, -0.4849957, + 0.8698150, 0.2352997, 0.0088439, 0.0035499, -0.0003098, + 0.0000202, 0.0009789, -0.0362469, -0.0220688, -0.0797423, + 0.2302612, -0.5119924, 0.4891912, 0.5535620, 0.1126417, + 0.0000359, -0.0112280, -0.0115130, -0.0092934, 0.1752091, + -0.0561490, -0.5300804, -0.6888917, 1.6573375, 0.0288341}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, - std::vector{47.041050, 22.401098, 13.130477, - 11.806433, 6.780130, 4.415953, 4.077204, - 2.200943, - 1.412360, - 1.087214}, + std::vector{47.041050, 22.401098, 13.130477, 11.806433, + 6.780130, 4.415953, 4.077204, 2.200943, + 1.412360, 1.087214}, std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2}, - std::vector>{ - {-0.0000613, 0.0000202}, - {-0.0031317, 0.0009789}, - {0.1112736, -0.0362469}, - {0.0425036, -0.0220688}, - {0.6339220, -0.0797423}, - {-0.1615644, 0.2302612}, - {0.4032696, -0.5119924}, - {0.0011903, 0.4891912}, - {-0.0000900, 0.5535620}, - {0.0000414, 0.1126417}}, + std::vector{ + -0.0002716, -0.1710204, -0.1141106, 0.2067242, -0.9132755, + -0.0023696, 0.0014535, -0.0007953, 0.0001863, -0.0000528, + -0.0000613, -0.0031317, 0.1112736, 0.0425036, 0.6339220, + -0.1615644, 0.4032696, 0.0011903, -0.0000900, 0.0000414, + -0.0000726, 0.0279220, 0.0286702, 0.0504759, -0.4849957, + 0.8698150, 0.2352997, 0.0088439, 0.0035499, -0.0003098, + 0.0000202, 0.0009789, -0.0362469, -0.0220688, -0.0797423, + 0.2302612, -0.5119924, 0.4891912, 0.5535620, 0.1126417, + 0.0000359, -0.0112280, -0.0115130, -0.0092934, 0.1752091, + -0.0561490, -0.5300804, -0.6888917, 1.6573375, 0.0288341}, std::vector{3, 3}, std::vector{3, 3})})}, {19, SlaterTypeAtom( @@ -711,39 +686,43 @@ static const std::map k99l_neutral{ 2.301557, 1.828604, 0.555573, 0.543093}, std::vector{1, 3, 1, 3, 2, 2, 1, 1, 2, 1, 2, 1}, - std::vector>{ - {-0.0021779, 0.0018667, -0.0004251, 0.0001342}, - {0.0160836, -0.0102939, 0.0025019, -0.0007921}, - {0.8188097, -0.1600968, 0.0524504, -0.0103128}, - {-0.0820494, 0.0858637, -0.0473839, 0.0069127}, - {-0.2158247, 1.0427023, -0.0769891, 0.0276908}, - {-0.0516150, 0.4336528, -0.6445475, 0.0821168}, - {0.4738586, -0.6297128, 0.2904986, -0.1213107}, - {0.0002719, 0.0197017, -0.9094076, 0.7609340}, - {0.0022252, -0.0061072, 0.1553851, 0.5911440}, - {-0.0034121, 0.0119124, 1.7112623, -1.2959807}, - {-0.0000294, 0.0000855, 0.0002823, 1.4608731}, - {0.0000659, -0.0002013, 0.0009316, -0.5367940}}, + std::vector{ + -0.0021779, 0.0160836, 0.8188097, -0.0820494, -0.2158247, + -0.0516150, 0.4738586, 0.0002719, 0.0022252, -0.0034121, + -0.0000294, 0.0000659, 0.0000979, 0.0031928, -0.0866450, + 0.0491453, -0.6660660, -0.3268554, 0.0071913, -0.0110148, + 0.0005219, -0.0000095, 0.0018667, -0.0102939, -0.1600968, + 0.0858637, 1.0427023, 0.4336528, -0.6297128, 0.0197017, + -0.0061072, 0.0119124, 0.0000855, -0.0002013, 0.0000354, + 0.0011040, -0.0153622, 0.0620133, -0.1765320, -0.3537264, + -0.3401560, 1.3735350, 0.1055549, 0.0010773, -0.0004251, + 0.0025019, 0.0524504, -0.0473839, -0.0769891, -0.6445475, + 0.2904986, -0.9094076, 0.1553851, 1.7112623, 0.0002823, + 0.0009316, 0.0001342, -0.0007921, -0.0103128, 0.0069127, + 0.0276908, 0.0821168, -0.1213107, 0.7609340, 0.5911440, + -1.2959807, 1.4608731, -0.5367940}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), SlaterTypeAtomicShell( 1, - std::vector{ - 45.863372, 23.956536, - 13.445654, 9.280990, 7.576272, 5.560868, 2.249040, - 1.893851, 1.290943, - 0.543093}, + std::vector{45.863372, 23.956536, 13.445654, 9.280990, + 7.576272, 5.560868, 2.249040, 1.893851, + 1.290943, 0.543093}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, - std::vector>{ - {0.0000979, 0.0000354}, - {0.0031928, 0.0011040}, - {-0.0866450, -0.0153622}, - {0.0491453, 0.0620133}, - {-0.6660660, -0.1765320}, - {-0.3268554, -0.3537264}, - {0.0071913, -0.3401560}, - {-0.0110148, 1.3735350}, - {0.0005219, 0.1055549}, - {-0.0000095, 0.0010773}}, + std::vector{ + -0.0021779, 0.0160836, 0.8188097, -0.0820494, -0.2158247, + -0.0516150, 0.4738586, 0.0002719, 0.0022252, -0.0034121, + -0.0000294, 0.0000659, 0.0000979, 0.0031928, -0.0866450, + 0.0491453, -0.6660660, -0.3268554, 0.0071913, -0.0110148, + 0.0005219, -0.0000095, 0.0018667, -0.0102939, -0.1600968, + 0.0858637, 1.0427023, 0.4336528, -0.6297128, 0.0197017, + -0.0061072, 0.0119124, 0.0000855, -0.0002013, 0.0000354, + 0.0011040, -0.0153622, 0.0620133, -0.1765320, -0.3537264, + -0.3401560, 1.3735350, 0.1055549, 0.0010773, -0.0004251, + 0.0025019, 0.0524504, -0.0473839, -0.0769891, -0.6445475, + 0.2904986, -0.9094076, 0.1553851, 1.7112623, 0.0002823, + 0.0009316, 0.0001342, -0.0007921, -0.0103128, 0.0069127, + 0.0276908, 0.0821168, -0.1213107, 0.7609340, 0.5911440, + -1.2959807, 1.4608731, -0.5367940}, std::vector{3, 3}, std::vector{3, 3})})}, {20, SlaterTypeAtom( @@ -764,39 +743,43 @@ static const std::map k99l_neutral{ 1.816117, 1.500414, 0.648569, 0.625347}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, - std::vector>{ - {0.0014243, 0.0011968, -0.0003224, 0.0000534}, - {-0.0129567, -0.0080951, 0.0023876, -0.0004143}, - {-0.8089442, -0.1512063, 0.0513616, -0.0124182}, - {0.0880966, 0.0841105, -0.0422994, 0.0122024}, - {0.2394273, 1.1633902, -0.1555700, 0.0109921}, - {-0.4761799, -0.6311882, 0.1971616, -0.0234364}, - {0.0057173, 0.3048988, -0.7182685, 0.2343941}, - {-0.0121835, -0.0308593, 1.1275138, -0.1255387}, - {0.0270307, 0.0813505, 0.0596091, 0.7711321}, - {-0.0101743, -0.0336703, 0.1150448, -1.3923824}, - {-0.0001830, -0.0008710, 0.0023577, 0.9198284}, - {0.0004971, 0.0022405, -0.0063252, 0.3965575}}, + std::vector{ + 0.0014243, -0.0129567, -0.8089442, 0.0880966, 0.2394273, + -0.4761799, 0.0057173, -0.0121835, 0.0270307, -0.0101743, + -0.0001830, 0.0004971, -0.0001120, -0.0030349, 0.0875599, + -0.0316728, 0.6426078, 0.3319706, -0.0052519, 0.0078938, + 0.0001322, -0.0000458, 0.0011968, -0.0080951, -0.1512063, + 0.0841105, 1.1633902, -0.6311882, 0.3048988, -0.0308593, + 0.0813505, -0.0336703, -0.0008710, 0.0022405, 0.0000462, + 0.0011800, -0.0123491, 0.0651053, -0.2032528, -0.3647918, + -0.3608637, 1.4758199, 0.0280494, 0.0009427, -0.0003224, + 0.0023876, 0.0513616, -0.0422994, -0.1555700, 0.1971616, + -0.7182685, 1.1275138, 0.0596091, 0.1150448, 0.0023577, + -0.0063252, 0.0000534, -0.0004143, -0.0124182, 0.0122024, + 0.0109921, -0.0234364, 0.2343941, -0.1255387, 0.7711321, + -1.3923824, 0.9198284, 0.3965575}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, - std::vector{47.329816, 25.506017, 14.174024, - 10.249231, 8.135533, 5.982999, 2.330080, - 2.056882, - 1.208793, - 0.625347}, + std::vector{47.329816, 25.506017, 14.174024, 10.249231, + 8.135533, 5.982999, 2.330080, 2.056882, + 1.208793, 0.625347}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, - std::vector>{ - {-0.0001120, 0.0000462}, - {-0.0030349, 0.0011800}, - {0.0875599, -0.0123491}, - {-0.0316728, 0.0651053}, - {0.6426078, -0.2032528}, - {0.3319706, -0.3647918}, - {-0.0052519, -0.3608637}, - {0.0078938, 1.4758199}, - {0.0001322, 0.0280494}, - {-0.0000458, 0.0009427}}, + std::vector{ + 0.0014243, -0.0129567, -0.8089442, 0.0880966, 0.2394273, + -0.4761799, 0.0057173, -0.0121835, 0.0270307, -0.0101743, + -0.0001830, 0.0004971, -0.0001120, -0.0030349, 0.0875599, + -0.0316728, 0.6426078, 0.3319706, -0.0052519, 0.0078938, + 0.0001322, -0.0000458, 0.0011968, -0.0080951, -0.1512063, + 0.0841105, 1.1633902, -0.6311882, 0.3048988, -0.0308593, + 0.0813505, -0.0336703, -0.0008710, 0.0022405, 0.0000462, + 0.0011800, -0.0123491, 0.0651053, -0.2032528, -0.3647918, + -0.3608637, 1.4758199, 0.0280494, 0.0009427, -0.0003224, + 0.0023876, 0.0513616, -0.0422994, -0.1555700, 0.1971616, + -0.7182685, 1.1275138, 0.0596091, 0.1150448, 0.0023577, + -0.0063252, 0.0000534, -0.0004143, -0.0124182, 0.0122024, + 0.0109921, -0.0234364, 0.2343941, -0.1255387, 0.7711321, + -1.3923824, 0.9198284, 0.3965575}, std::vector{3, 3}, std::vector{3, 3})})}, {21, SlaterTypeAtom( @@ -817,56 +800,70 @@ static const std::map k99l_neutral{ 1.961794, 1.588713, 0.676641, 0.648242}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, - std::vector>{ - {0.0013535, 0.0011952, -0.0003663, 0.0000757}, - {-0.0120567, -0.0079309, 0.0026465, -0.0005611}, - {-0.8097734, -0.1476516, 0.0513897, -0.0124367}, - {0.0850621, 0.0757744, -0.0379520, 0.0104546}, - {0.2364389, 1.1816323, -0.1710157, 0.0175538}, - {-0.4739453, -0.6559424, 0.1997936, -0.0264782}, - {0.0098844, 0.3207819, -0.7562835, 0.2368120}, - {-0.0114407, -0.0216877, 1.0889723, -0.1453304}, - {0.0244354, 0.0583152, 0.1562578, 0.6523544}, - {-0.0087021, -0.0233924, 0.0876539, -1.2841630}, - {-0.0002086, -0.0008048, 0.0019419, 0.8249110}, - {0.0005320, 0.0019576, -0.0049723, 0.5079875}}, + std::vector{ + 0.0013535, -0.0120567, -0.8097734, 0.0850621, 0.2364389, + -0.4739453, 0.0098844, -0.0114407, 0.0244354, -0.0087021, + -0.0002086, 0.0005320, -0.0001098, -0.0029004, 0.1212841, + 0.0252489, 0.5745498, 0.3129971, -0.0040544, 0.0065817, + 0.0000003, -0.0000130, 0.0014099, 0.0065323, 0.0442052, + 0.1963389, 0.3283685, 0.3818901, 0.2068560, 0.0039745, + 0.0011952, -0.0079309, -0.1476516, 0.0757744, 1.1816323, + -0.6559424, 0.3207819, -0.0216877, 0.0583152, -0.0233924, + -0.0008048, 0.0019576, 0.0000463, 0.0011609, -0.0132121, + 0.0647350, -0.2299509, -0.3568473, -0.4283568, 1.5576307, + 0.0198377, 0.0006167, -0.0003663, 0.0026465, 0.0513897, + -0.0379520, -0.1710157, 0.1997936, -0.7562835, 1.0889723, + 0.1562578, 0.0876539, 0.0019419, -0.0049723, 0.0000757, + -0.0005611, -0.0124367, 0.0104546, 0.0175538, -0.0264782, + 0.2368120, -0.1453304, 0.6523544, -1.2841630, 0.8249110, + 0.5079875}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, - std::vector{49.842595, 26.926323, 14.480714, - 10.991611, 8.492563, 6.351088, 2.504892, - 2.207803, - 1.218695, - 0.648242}, + std::vector{49.842595, 26.926323, 14.480714, 10.991611, + 8.492563, 6.351088, 2.504892, 2.207803, + 1.218695, 0.648242}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, - std::vector>{ - {-0.0001098, 0.0000463}, - {-0.0029004, 0.0011609}, - {0.1212841, -0.0132121}, - {0.0252489, 0.0647350}, - {0.5745498, -0.2299509}, - {0.3129971, -0.3568473}, - {-0.0040544, -0.4283568}, - {0.0065817, 1.5576307}, - {0.0000003, 0.0198377}, - {-0.0000130, 0.0006167}}, + std::vector{ + 0.0013535, -0.0120567, -0.8097734, 0.0850621, 0.2364389, + -0.4739453, 0.0098844, -0.0114407, 0.0244354, -0.0087021, + -0.0002086, 0.0005320, -0.0001098, -0.0029004, 0.1212841, + 0.0252489, 0.5745498, 0.3129971, -0.0040544, 0.0065817, + 0.0000003, -0.0000130, 0.0014099, 0.0065323, 0.0442052, + 0.1963389, 0.3283685, 0.3818901, 0.2068560, 0.0039745, + 0.0011952, -0.0079309, -0.1476516, 0.0757744, 1.1816323, + -0.6559424, 0.3207819, -0.0216877, 0.0583152, -0.0233924, + -0.0008048, 0.0019576, 0.0000463, 0.0011609, -0.0132121, + 0.0647350, -0.2299509, -0.3568473, -0.4283568, 1.5576307, + 0.0198377, 0.0006167, -0.0003663, 0.0026465, 0.0513897, + -0.0379520, -0.1710157, 0.1997936, -0.7562835, 1.0889723, + 0.1562578, 0.0876539, 0.0019419, -0.0049723, 0.0000757, + -0.0005611, -0.0124367, 0.0104546, 0.0175538, -0.0264782, + 0.2368120, -0.1453304, 0.6523544, -1.2841630, 0.8249110, + 0.5079875}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, - std::vector{ - 18.112701, - 13.806782, 6.306244, 4.161485, 2.673453, 1.714319, - 1.087439, 0.648242}, + std::vector{18.112701, 13.806782, 6.306244, 4.161485, + 2.673453, 1.714319, 1.087439, 0.648242}, std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0014099}, - {0.0065323}, - {0.0442052}, - {0.1963389}, - {0.3283685}, - {0.3818901}, - {0.2068560}, - {0.0039745}}, + std::vector{ + 0.0013535, -0.0120567, -0.8097734, 0.0850621, 0.2364389, + -0.4739453, 0.0098844, -0.0114407, 0.0244354, -0.0087021, + -0.0002086, 0.0005320, -0.0001098, -0.0029004, 0.1212841, + 0.0252489, 0.5745498, 0.3129971, -0.0040544, 0.0065817, + 0.0000003, -0.0000130, 0.0014099, 0.0065323, 0.0442052, + 0.1963389, 0.3283685, 0.3818901, 0.2068560, 0.0039745, + 0.0011952, -0.0079309, -0.1476516, 0.0757744, 1.1816323, + -0.6559424, 0.3207819, -0.0216877, 0.0583152, -0.0233924, + -0.0008048, 0.0019576, 0.0000463, 0.0011609, -0.0132121, + 0.0647350, -0.2299509, -0.3568473, -0.4283568, 1.5576307, + 0.0198377, 0.0006167, -0.0003663, 0.0026465, 0.0513897, + -0.0379520, -0.1710157, 0.1997936, -0.7562835, 1.0889723, + 0.1562578, 0.0876539, 0.0019419, -0.0049723, 0.0000757, + -0.0005611, -0.0124367, 0.0104546, 0.0175538, -0.0264782, + 0.2368120, -0.1453304, 0.6523544, -1.2841630, 0.8249110, + 0.5079875}, std::vector{1}, std::vector{0})})}, {22, SlaterTypeAtom( @@ -887,56 +884,70 @@ static const std::map k99l_neutral{ 2.113198, 1.621186, 0.695769, 0.664512}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, - std::vector>{ - {0.0012926, 0.0012040, -0.0004162, 0.0000950}, - {-0.0114605, -0.0079860, 0.0029768, -0.0006892}, - {-0.8115312, -0.1445460, 0.0512115, -0.0122019}, - {0.0816377, 0.0678589, -0.0333406, 0.0087036}, - {0.2319387, 1.1968416, -0.1871558, 0.0232607}, - {-0.4691019, -0.6774864, 0.1939240, -0.0266562}, - {0.0151634, 0.3399134, -0.7919167, 0.2360628}, - {-0.0092445, -0.0077091, 1.0154717, -0.1497692}, - {0.0178036, 0.0247033, 0.3017204, 0.4197396}, - {-0.0051991, -0.0091746, 0.0505037, -1.0646875}, - {-0.0001907, -0.0005404, 0.0015326, 0.7481798}, - {0.0004695, 0.0012567, -0.0038174, 0.5949651}}, + std::vector{ + 0.0012926, -0.0114605, -0.8115312, 0.0816377, 0.2319387, + -0.4691019, 0.0151634, -0.0092445, 0.0178036, -0.0051991, + -0.0001907, 0.0004695, -0.0001234, -0.0027166, 0.1326522, + 0.0474760, 0.5621316, 0.2922171, -0.0039271, 0.0066401, + -0.0000545, 0.0000022, 0.0015070, 0.0067172, 0.0517986, + 0.2309356, 0.3736332, 0.3511324, 0.1432688, 0.0010332, + 0.0012040, -0.0079860, -0.1445460, 0.0678589, 1.1968416, + -0.6774864, 0.3399134, -0.0077091, 0.0247033, -0.0091746, + -0.0005404, 0.0012567, 0.0000553, 0.0011428, -0.0117801, + 0.0659143, -0.2596441, -0.3439841, -0.4611724, 1.5999717, + 0.0168819, 0.0003730, -0.0004162, 0.0029768, 0.0512115, + -0.0333406, -0.1871558, 0.1939240, -0.7919167, 1.0154717, + 0.3017204, 0.0505037, 0.0015326, -0.0038174, 0.0000950, + -0.0006892, -0.0122019, 0.0087036, 0.0232607, -0.0266562, + 0.2360628, -0.1497692, 0.4197396, -1.0646875, 0.7481798, + 0.5949651}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, - std::vector{51.299773, 28.672833, 15.156461, - 11.712761, 8.887041, 6.711089, 2.704253, - 2.368233, - 1.251387, - 0.664512}, + std::vector{51.299773, 28.672833, 15.156461, 11.712761, + 8.887041, 6.711089, 2.704253, 2.368233, + 1.251387, 0.664512}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, - std::vector>{ - {-0.0001234, 0.0000553}, - {-0.0027166, 0.0011428}, - {0.1326522, -0.0117801}, - {0.0474760, 0.0659143}, - {0.5621316, -0.2596441}, - {0.2922171, -0.3439841}, - {-0.0039271, -0.4611724}, - {0.0066401, 1.5999717}, - {-0.0000545, 0.0168819}, - {0.0000022, 0.0003730}}, + std::vector{ + 0.0012926, -0.0114605, -0.8115312, 0.0816377, 0.2319387, + -0.4691019, 0.0151634, -0.0092445, 0.0178036, -0.0051991, + -0.0001907, 0.0004695, -0.0001234, -0.0027166, 0.1326522, + 0.0474760, 0.5621316, 0.2922171, -0.0039271, 0.0066401, + -0.0000545, 0.0000022, 0.0015070, 0.0067172, 0.0517986, + 0.2309356, 0.3736332, 0.3511324, 0.1432688, 0.0010332, + 0.0012040, -0.0079860, -0.1445460, 0.0678589, 1.1968416, + -0.6774864, 0.3399134, -0.0077091, 0.0247033, -0.0091746, + -0.0005404, 0.0012567, 0.0000553, 0.0011428, -0.0117801, + 0.0659143, -0.2596441, -0.3439841, -0.4611724, 1.5999717, + 0.0168819, 0.0003730, -0.0004162, 0.0029768, 0.0512115, + -0.0333406, -0.1871558, 0.1939240, -0.7919167, 1.0154717, + 0.3017204, 0.0505037, 0.0015326, -0.0038174, 0.0000950, + -0.0006892, -0.0122019, 0.0087036, 0.0232607, -0.0266562, + 0.2360628, -0.1497692, 0.4197396, -1.0646875, 0.7481798, + 0.5949651}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, - std::vector{ - 19.104138, - 14.658566, 6.716801, 4.401956, 2.774678, 1.786630, - 1.173680, 0.664512}, + std::vector{19.104138, 14.658566, 6.716801, 4.401956, + 2.774678, 1.786630, 1.173680, 0.664512}, std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0015070}, - {0.0067172}, - {0.0517986}, - {0.2309356}, - {0.3736332}, - {0.3511324}, - {0.1432688}, - {0.0010332}}, + std::vector{ + 0.0012926, -0.0114605, -0.8115312, 0.0816377, 0.2319387, + -0.4691019, 0.0151634, -0.0092445, 0.0178036, -0.0051991, + -0.0001907, 0.0004695, -0.0001234, -0.0027166, 0.1326522, + 0.0474760, 0.5621316, 0.2922171, -0.0039271, 0.0066401, + -0.0000545, 0.0000022, 0.0015070, 0.0067172, 0.0517986, + 0.2309356, 0.3736332, 0.3511324, 0.1432688, 0.0010332, + 0.0012040, -0.0079860, -0.1445460, 0.0678589, 1.1968416, + -0.6774864, 0.3399134, -0.0077091, 0.0247033, -0.0091746, + -0.0005404, 0.0012567, 0.0000553, 0.0011428, -0.0117801, + 0.0659143, -0.2596441, -0.3439841, -0.4611724, 1.5999717, + 0.0168819, 0.0003730, -0.0004162, 0.0029768, 0.0512115, + -0.0333406, -0.1871558, 0.1939240, -0.7919167, 1.0154717, + 0.3017204, 0.0505037, 0.0015326, -0.0038174, 0.0000950, + -0.0006892, -0.0122019, 0.0087036, 0.0232607, -0.0266562, + 0.2360628, -0.1497692, 0.4197396, -1.0646875, 0.7481798, + 0.5949651}, std::vector{2}, std::vector{0})})}, {23, SlaterTypeAtom( @@ -957,56 +968,70 @@ static const std::map k99l_neutral{ 2.266794, 1.653671, 0.712906, 0.679086}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, - std::vector>{ - {0.0012909, 0.0011806, -0.0004552, 0.0001085}, - {-0.0109967, -0.0076674, 0.0031646, -0.0007610}, - {-0.8120094, -0.1411707, 0.0506617, -0.0118527}, - {0.0800390, 0.0634607, -0.0296552, 0.0073434}, - {0.2292945, 1.2164420, -0.2029999, 0.0277623}, - {-0.4691224, -0.7029589, 0.1897509, -0.0264696}, - {0.0218235, 0.3505894, -0.8210458, 0.2348937}, - {-0.0057876, -0.0016772, 0.9478692, -0.1477421}, - {0.0102509, 0.0115395, 0.4151478, 0.2745684}, - {-0.0024138, -0.0042834, 0.0348454, -0.9304527}, - {-0.0001130, -0.0003807, 0.0012974, 0.6846603}, - {0.0002730, 0.0008539, -0.0031509, 0.6630154}}, + std::vector{ + 0.0012909, -0.0109967, -0.8120094, 0.0800390, 0.2292945, + -0.4691224, 0.0218235, -0.0057876, 0.0102509, -0.0024138, + -0.0001130, 0.0002730, -0.0001616, -0.0026656, 0.1549919, + 0.0894393, 0.4829740, 0.3085893, -0.0058317, 0.0094079, + 0.0000017, -0.0000114, 0.0015727, 0.0069095, 0.0636709, + 0.2528675, 0.3894624, 0.3290693, 0.1139047, 0.0004478, + 0.0011806, -0.0076674, -0.1411707, 0.0634607, 1.2164420, + -0.7029589, 0.3505894, -0.0016772, 0.0115395, -0.0042834, + -0.0003807, 0.0008539, 0.0000688, 0.0011174, -0.0154736, + 0.0580016, -0.2474715, -0.3520829, -0.4947799, 1.6362242, + 0.0144381, 0.0002403, -0.0004552, 0.0031646, 0.0506617, + -0.0296552, -0.2029999, 0.1897509, -0.8210458, 0.9478692, + 0.4151478, 0.0348454, 0.0012974, -0.0031509, 0.0001085, + -0.0007610, -0.0118527, 0.0073434, 0.0277623, -0.0264696, + 0.2348937, -0.1477421, 0.2745684, -0.9304527, 0.6846603, + 0.6630154}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, - std::vector{52.631581, 30.669617, 15.795601, - 12.334590, 9.301379, 7.202975, 2.875851, - 2.512619, - 1.286363, - 0.679086}, + std::vector{52.631581, 30.669617, 15.795601, 12.334590, + 9.301379, 7.202975, 2.875851, 2.512619, + 1.286363, 0.679086}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, - std::vector>{ - {-0.0001616, 0.0000688}, - {-0.0026656, 0.0011174}, - {0.1549919, -0.0154736}, - {0.0894393, 0.0580016}, - {0.4829740, -0.2474715}, - {0.3085893, -0.3520829}, - {-0.0058317, -0.4947799}, - {0.0094079, 1.6362242}, - {0.0000017, 0.0144381}, - {-0.0000114, 0.0002403}}, + std::vector{ + 0.0012909, -0.0109967, -0.8120094, 0.0800390, 0.2292945, + -0.4691224, 0.0218235, -0.0057876, 0.0102509, -0.0024138, + -0.0001130, 0.0002730, -0.0001616, -0.0026656, 0.1549919, + 0.0894393, 0.4829740, 0.3085893, -0.0058317, 0.0094079, + 0.0000017, -0.0000114, 0.0015727, 0.0069095, 0.0636709, + 0.2528675, 0.3894624, 0.3290693, 0.1139047, 0.0004478, + 0.0011806, -0.0076674, -0.1411707, 0.0634607, 1.2164420, + -0.7029589, 0.3505894, -0.0016772, 0.0115395, -0.0042834, + -0.0003807, 0.0008539, 0.0000688, 0.0011174, -0.0154736, + 0.0580016, -0.2474715, -0.3520829, -0.4947799, 1.6362242, + 0.0144381, 0.0002403, -0.0004552, 0.0031646, 0.0506617, + -0.0296552, -0.2029999, 0.1897509, -0.8210458, 0.9478692, + 0.4151478, 0.0348454, 0.0012974, -0.0031509, 0.0001085, + -0.0007610, -0.0118527, 0.0073434, 0.0277623, -0.0264696, + 0.2348937, -0.1477421, 0.2745684, -0.9304527, 0.6846603, + 0.6630154}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, - std::vector{ - 20.118919, - 15.491232, 6.994400, 4.606157, 2.904122, 1.867151, - 1.237729, 0.679086}, + std::vector{20.118919, 15.491232, 6.994400, 4.606157, + 2.904122, 1.867151, 1.237729, 0.679086}, std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0015727}, - {0.0069095}, - {0.0636709}, - {0.2528675}, - {0.3894624}, - {0.3290693}, - {0.1139047}, - {0.0004478}}, + std::vector{ + 0.0012909, -0.0109967, -0.8120094, 0.0800390, 0.2292945, + -0.4691224, 0.0218235, -0.0057876, 0.0102509, -0.0024138, + -0.0001130, 0.0002730, -0.0001616, -0.0026656, 0.1549919, + 0.0894393, 0.4829740, 0.3085893, -0.0058317, 0.0094079, + 0.0000017, -0.0000114, 0.0015727, 0.0069095, 0.0636709, + 0.2528675, 0.3894624, 0.3290693, 0.1139047, 0.0004478, + 0.0011806, -0.0076674, -0.1411707, 0.0634607, 1.2164420, + -0.7029589, 0.3505894, -0.0016772, 0.0115395, -0.0042834, + -0.0003807, 0.0008539, 0.0000688, 0.0011174, -0.0154736, + 0.0580016, -0.2474715, -0.3520829, -0.4947799, 1.6362242, + 0.0144381, 0.0002403, -0.0004552, 0.0031646, 0.0506617, + -0.0296552, -0.2029999, 0.1897509, -0.8210458, 0.9478692, + 0.4151478, 0.0348454, 0.0012974, -0.0031509, 0.0001085, + -0.0007610, -0.0118527, 0.0073434, 0.0277623, -0.0264696, + 0.2348937, -0.1477421, 0.2745684, -0.9304527, 0.6846603, + 0.6630154}, std::vector{3}, std::vector{0})})}, {24, SlaterTypeAtom( @@ -1027,54 +1052,70 @@ static const std::map k99l_neutral{ 0.699029, 0.666408}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, - std::vector>{ - {0.0014070, 0.0013617, -0.0005803, 0.0001431}, - {-0.0110748, -0.0081648, 0.0036795, -0.0009114}, - {-0.8205511, -0.1421246, 0.0511424, -0.0111788}, - {0.0761683, 0.0599032, -0.0255986, 0.0052243}, - {0.2044973, 1.2251393, -0.2189007, 0.0345145}, - {-0.4296209, -0.6888312, 0.1536706, -0.0293029}, - {0.0176638, 0.3341940, -0.8498296, 0.2087831}, - {-0.0006641, 0.0090967, 0.7471068, -0.1862060}, - {0.0011192, -0.0087407, 0.6925615, 0.0821551}, - {-0.0003022, 0.0016728, 0.0040460, -0.6016914}, - {-0.0000369, 0.0002488, -0.0000902, 0.7365812}, - {0.0000828, -0.0001737, -0.0003102, 0.5513708}}, + std::vector{ + 0.0014070, -0.0110748, -0.8205511, 0.0761683, 0.2044973, + -0.4296209, 0.0176638, -0.0006641, 0.0011192, -0.0003022, + -0.0000369, 0.0000828, 0.0001884, 0.0026512, -0.1813594, + -0.1328680, -0.3895478, -0.3337827, 0.0086859, -0.0135009, + 0.0000344, -0.0000003, 0.0015166, 0.0064929, 0.0676131, + 0.2519614, 0.3670945, 0.3299536, 0.1666695, 0.0029340, + 0.0013617, -0.0081648, -0.1421246, 0.0599032, 1.2251393, + -0.6888312, 0.3341940, 0.0090967, -0.0087407, 0.0016728, + 0.0002488, -0.0001737, 0.0000694, 0.0010266, -0.0207855, + 0.0473677, -0.2172009, -0.3681273, -0.5436322, 1.6733666, + 0.0276998, 0.0002341, -0.0005803, 0.0036795, 0.0511424, + -0.0255986, -0.2189007, 0.1536706, -0.8498296, 0.7471068, + 0.6925615, 0.0040460, -0.0000902, -0.0003102, 0.0001431, + -0.0009114, -0.0111788, 0.0052243, 0.0345145, -0.0293029, + 0.2087831, -0.1862060, 0.0821551, -0.6016914, 0.7365812, + 0.5513708}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), SlaterTypeAtomicShell( 1, - std::vector{54.119911, 32.347673, 16.361604, - 12.870877, 9.705787, 7.719275, 3.078646, - 2.646262, - 1.486704, - 0.666408}, + std::vector{54.119911, 32.347673, 16.361604, 12.870877, + 9.705787, 7.719275, 3.078646, 2.646262, + 1.486704, 0.666408}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, - std::vector>{{0.0001884, 0.0000694}, - {0.0026512, 0.0010266}, - {-0.1813594, -0.0207855}, - {-0.1328680, 0.0473677}, - {-0.3895478, -0.2172009}, - {-0.3337827, -0.3681273}, - {0.0086859, -0.5436322}, - {-0.0135009, 1.6733666}, - {0.0000344, 0.0276998}, - {-0.0000003, 0.0002341}}, + std::vector{ + 0.0014070, -0.0110748, -0.8205511, 0.0761683, 0.2044973, + -0.4296209, 0.0176638, -0.0006641, 0.0011192, -0.0003022, + -0.0000369, 0.0000828, 0.0001884, 0.0026512, -0.1813594, + -0.1328680, -0.3895478, -0.3337827, 0.0086859, -0.0135009, + 0.0000344, -0.0000003, 0.0015166, 0.0064929, 0.0676131, + 0.2519614, 0.3670945, 0.3299536, 0.1666695, 0.0029340, + 0.0013617, -0.0081648, -0.1421246, 0.0599032, 1.2251393, + -0.6888312, 0.3341940, 0.0090967, -0.0087407, 0.0016728, + 0.0002488, -0.0001737, 0.0000694, 0.0010266, -0.0207855, + 0.0473677, -0.2172009, -0.3681273, -0.5436322, 1.6733666, + 0.0276998, 0.0002341, -0.0005803, 0.0036795, 0.0511424, + -0.0255986, -0.2189007, 0.1536706, -0.8498296, 0.7471068, + 0.6925615, 0.0040460, -0.0000902, -0.0003102, 0.0001431, + -0.0009114, -0.0111788, 0.0052243, 0.0345145, -0.0293029, + 0.2087831, -0.1862060, 0.0821551, -0.6016914, 0.7365812, + 0.5513708}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, - std::vector{ - 21.010126, - 16.248352, 7.319431, 4.807319, 3.023447, 1.852525, - 1.147532, 0.666408}, + std::vector{21.010126, 16.248352, 7.319431, 4.807319, + 3.023447, 1.852525, 1.147532, 0.666408}, std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0015166}, - {0.0064929}, - {0.0676131}, - {0.2519614}, - {0.3670945}, - {0.3299536}, - {0.1666695}, - {0.0029340}}, + std::vector{ + 0.0014070, -0.0110748, -0.8205511, 0.0761683, 0.2044973, + -0.4296209, 0.0176638, -0.0006641, 0.0011192, -0.0003022, + -0.0000369, 0.0000828, 0.0001884, 0.0026512, -0.1813594, + -0.1328680, -0.3895478, -0.3337827, 0.0086859, -0.0135009, + 0.0000344, -0.0000003, 0.0015166, 0.0064929, 0.0676131, + 0.2519614, 0.3670945, 0.3299536, 0.1666695, 0.0029340, + 0.0013617, -0.0081648, -0.1421246, 0.0599032, 1.2251393, + -0.6888312, 0.3341940, 0.0090967, -0.0087407, 0.0016728, + 0.0002488, -0.0001737, 0.0000694, 0.0010266, -0.0207855, + 0.0473677, -0.2172009, -0.3681273, -0.5436322, 1.6733666, + 0.0276998, 0.0002341, -0.0005803, 0.0036795, 0.0511424, + -0.0255986, -0.2189007, 0.1536706, -0.8498296, 0.7471068, + 0.6925615, 0.0040460, -0.0000902, -0.0003102, 0.0001431, + -0.0009114, -0.0111788, 0.0052243, 0.0345145, -0.0293029, + 0.2087831, -0.1862060, 0.0821551, -0.6016914, 0.7365812, + 0.5513708}, std::vector{5}, std::vector{0})})}, {25, SlaterTypeAtom( @@ -1095,51 +1136,70 @@ static const std::map k99l_neutral{ 0.743164, 0.704089}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, - std::vector>{ - {0.0014463, 0.0014587, -0.0006400, 0.0001531}, - {-0.0107434, -0.0083000, 0.0038340, -0.0009212}, - {-0.8220966, -0.1380048, 0.0507934, -0.0114276}, - {0.0720820, 0.0503941, -0.0224750, 0.0051239}, - {0.1992914, 1.2042773, -0.2078934, 0.0291037}, - {-0.4216099, -0.7054832, 0.1832236, -0.0268992}, - {0.0184424, 0.3774786, -0.8549556, 0.2278690}, - {-0.0016396, 0.0124346, 0.8735202, -0.1521253}, - {0.0028177, -0.0140740, 0.5392017, 0.1876799}, - {-0.0007213, 0.0028051, 0.0071191, -0.8254018}, - {-0.0000471, 0.0000751, 0.0005806, 0.5930836}, - {0.0001067, -0.0002025, -0.0012804, 0.7464188}}, + std::vector{ + 0.0014463, -0.0107434, -0.8220966, 0.0720820, 0.1992914, + -0.4216099, 0.0184424, -0.0016396, 0.0028177, -0.0007213, + -0.0000471, 0.0001067, 0.0003267, 0.0029985, -0.1595513, + -0.1056915, -0.5160790, -0.2542325, 0.0062024, -0.0105067, + 0.0001346, -0.0000051, 0.0016172, 0.0070783, 0.0876536, + 0.2828126, 0.3894977, 0.2966932, 0.0910173, 0.0002949, + 0.0014587, -0.0083000, -0.1380048, 0.0503941, 1.2042773, + -0.7054832, 0.3774786, 0.0124346, -0.0140740, 0.0028051, + 0.0000751, -0.0002025, 0.0001576, 0.0013846, -0.0179796, + 0.0479529, -0.2875608, -0.3226370, -0.4273169, 1.5653185, + 0.0402565, 0.0005669, -0.0006400, 0.0038340, 0.0507934, + -0.0224750, -0.2078934, 0.1832236, -0.8549556, 0.8735202, + 0.5392017, 0.0071191, 0.0005806, -0.0012804, 0.0001531, + -0.0009212, -0.0114276, 0.0051239, 0.0291037, -0.0268992, + 0.2278690, -0.1521253, 0.1876799, -0.8254018, 0.5930836, + 0.7464188}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{52.083296, 33.806616, 17.420626, 13.771396, 10.071962, 7.859711, 3.390377, 2.922745, - 1.760084, - 0.704089}, + 1.760084, 0.704089}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, - std::vector>{{0.0003267, 0.0001576}, - {0.0029985, 0.0013846}, - {-0.1595513, -0.0179796}, - {-0.1056915, 0.0479529}, - {-0.5160790, -0.2875608}, - {-0.2542325, -0.3226370}, - {0.0062024, -0.4273169}, - {-0.0105067, 1.5653185}, - {0.0001346, 0.0402565}, - {-0.0000051, 0.0005669}}, + std::vector{ + 0.0014463, -0.0107434, -0.8220966, 0.0720820, 0.1992914, + -0.4216099, 0.0184424, -0.0016396, 0.0028177, -0.0007213, + -0.0000471, 0.0001067, 0.0003267, 0.0029985, -0.1595513, + -0.1056915, -0.5160790, -0.2542325, 0.0062024, -0.0105067, + 0.0001346, -0.0000051, 0.0016172, 0.0070783, 0.0876536, + 0.2828126, 0.3894977, 0.2966932, 0.0910173, 0.0002949, + 0.0014587, -0.0083000, -0.1380048, 0.0503941, 1.2042773, + -0.7054832, 0.3774786, 0.0124346, -0.0140740, 0.0028051, + 0.0000751, -0.0002025, 0.0001576, 0.0013846, -0.0179796, + 0.0479529, -0.2875608, -0.3226370, -0.4273169, 1.5653185, + 0.0402565, 0.0005669, -0.0006400, 0.0038340, 0.0507934, + -0.0224750, -0.2078934, 0.1832236, -0.8549556, 0.8735202, + 0.5392017, 0.0071191, 0.0005806, -0.0012804, 0.0001531, + -0.0009212, -0.0114276, 0.0051239, 0.0291037, -0.0268992, + 0.2278690, -0.1521253, 0.1876799, -0.8254018, 0.5930836, + 0.7464188}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, std::vector{22.242214, 17.176523, 7.574462, 5.005562, 3.189753, 2.065915, 1.380034, 0.704089}, std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0016172}, - {0.0070783}, - {0.0876536}, - {0.2828126}, - {0.3894977}, - {0.2966932}, - {0.0910173}, - {0.0002949}}, + std::vector{ + 0.0014463, -0.0107434, -0.8220966, 0.0720820, 0.1992914, + -0.4216099, 0.0184424, -0.0016396, 0.0028177, -0.0007213, + -0.0000471, 0.0001067, 0.0003267, 0.0029985, -0.1595513, + -0.1056915, -0.5160790, -0.2542325, 0.0062024, -0.0105067, + 0.0001346, -0.0000051, 0.0016172, 0.0070783, 0.0876536, + 0.2828126, 0.3894977, 0.2966932, 0.0910173, 0.0002949, + 0.0014587, -0.0083000, -0.1380048, 0.0503941, 1.2042773, + -0.7054832, 0.3774786, 0.0124346, -0.0140740, 0.0028051, + 0.0000751, -0.0002025, 0.0001576, 0.0013846, -0.0179796, + 0.0479529, -0.2875608, -0.3226370, -0.4273169, 1.5653185, + 0.0402565, 0.0005669, -0.0006400, 0.0038340, 0.0507934, + -0.0224750, -0.2078934, 0.1832236, -0.8549556, 0.8735202, + 0.5392017, 0.0071191, 0.0005806, -0.0012804, 0.0001531, + -0.0009212, -0.0114276, 0.0051239, 0.0291037, -0.0268992, + 0.2278690, -0.1521253, 0.1876799, -0.8254018, 0.5930836, + 0.7464188}, std::vector{5}, std::vector{0})})}, {26, SlaterTypeAtom( @@ -1160,51 +1220,70 @@ static const std::map k99l_neutral{ 0.761362, 0.718583}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, - std::vector>{ - {0.0015184, 0.0015653, -0.0007443, 0.0001824}, - {-0.0106577, -0.0084246, 0.0041962, -0.0010310}, - {-0.8270191, -0.1366790, 0.0507275, -0.0113065}, - {0.0684367, 0.0465236, -0.0186454, 0.0039089}, - {0.1913138, 1.2166161, -0.2225578, 0.0331594}, - {-0.4067605, -0.7169434, 0.1830688, -0.0278507}, - {0.0184840, 0.3776062, -0.8655540, 0.2247979}, - {-0.0013668, 0.0112197, 0.8448811, -0.1544478}, - {0.0022126, -0.0118535, 0.5820667, 0.1586917}, - {-0.0004942, 0.0022054, 0.0072140, -0.7886902}, - {-0.0000288, 0.0000615, 0.0004931, 0.5508906}, - {0.0000656, -0.0001613, -0.0010485, 0.7825338}}, + std::vector{ + 0.0015184, -0.0106577, -0.8270191, 0.0684367, 0.1913138, + -0.4067605, 0.0184840, -0.0013668, 0.0022126, -0.0004942, + -0.0000288, 0.0000656, 0.0003539, 0.0029461, -0.1710197, + -0.1274017, -0.5025877, -0.2353695, 0.0067758, -0.0113099, + 0.0000849, -0.0000036, 0.0016054, 0.0069661, 0.0981612, + 0.2946262, 0.3855914, 0.2865224, 0.0891893, 0.0003175, + 0.0015653, -0.0084246, -0.1366790, 0.0465236, 1.2166161, + -0.7169434, 0.3776062, 0.0112197, -0.0118535, 0.0022054, + 0.0000615, -0.0001613, 0.0001605, 0.0013264, -0.0188217, + 0.0451461, -0.3154501, -0.2957612, -0.4783269, 1.6251079, + 0.0289213, 0.0004127, -0.0007443, 0.0041962, 0.0507275, + -0.0186454, -0.2225578, 0.1830688, -0.8655540, 0.8448811, + 0.5820667, 0.0072140, 0.0004931, -0.0010485, 0.0001824, + -0.0010310, -0.0113065, 0.0039089, 0.0331594, -0.0278507, + 0.2247979, -0.1544478, 0.1586917, -0.7886902, 0.5508906, + 0.7825338}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{53.958628, 35.552297, 18.139253, 14.420001, 10.398009, 8.220976, 3.526362, 3.043306, - 1.742634, - 0.718583}, + 1.742634, 0.718583}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, - std::vector>{{0.0003539, 0.0001605}, - {0.0029461, 0.0013264}, - {-0.1710197, -0.0188217}, - {-0.1274017, 0.0451461}, - {-0.5025877, -0.3154501}, - {-0.2353695, -0.2957612}, - {0.0067758, -0.4783269}, - {-0.0113099, 1.6251079}, - {0.0000849, 0.0289213}, - {-0.0000036, 0.0004127}}, + std::vector{ + 0.0015184, -0.0106577, -0.8270191, 0.0684367, 0.1913138, + -0.4067605, 0.0184840, -0.0013668, 0.0022126, -0.0004942, + -0.0000288, 0.0000656, 0.0003539, 0.0029461, -0.1710197, + -0.1274017, -0.5025877, -0.2353695, 0.0067758, -0.0113099, + 0.0000849, -0.0000036, 0.0016054, 0.0069661, 0.0981612, + 0.2946262, 0.3855914, 0.2865224, 0.0891893, 0.0003175, + 0.0015653, -0.0084246, -0.1366790, 0.0465236, 1.2166161, + -0.7169434, 0.3776062, 0.0112197, -0.0118535, 0.0022054, + 0.0000615, -0.0001613, 0.0001605, 0.0013264, -0.0188217, + 0.0451461, -0.3154501, -0.2957612, -0.4783269, 1.6251079, + 0.0289213, 0.0004127, -0.0007443, 0.0041962, 0.0507275, + -0.0186454, -0.2225578, 0.1830688, -0.8655540, 0.8448811, + 0.5820667, 0.0072140, 0.0004931, -0.0010485, 0.0001824, + -0.0010310, -0.0113065, 0.0039089, 0.0331594, -0.0278507, + 0.2247979, -0.1544478, 0.1586917, -0.7886902, 0.5508906, + 0.7825338}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, std::vector{23.292198, 18.020857, 7.891984, 5.208309, 3.309121, 2.122232, 1.404987, 0.718583}, std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0016054}, - {0.0069661}, - {0.0981612}, - {0.2946262}, - {0.3855914}, - {0.2865224}, - {0.0891893}, - {0.0003175}}, + std::vector{ + 0.0015184, -0.0106577, -0.8270191, 0.0684367, 0.1913138, + -0.4067605, 0.0184840, -0.0013668, 0.0022126, -0.0004942, + -0.0000288, 0.0000656, 0.0003539, 0.0029461, -0.1710197, + -0.1274017, -0.5025877, -0.2353695, 0.0067758, -0.0113099, + 0.0000849, -0.0000036, 0.0016054, 0.0069661, 0.0981612, + 0.2946262, 0.3855914, 0.2865224, 0.0891893, 0.0003175, + 0.0015653, -0.0084246, -0.1366790, 0.0465236, 1.2166161, + -0.7169434, 0.3776062, 0.0112197, -0.0118535, 0.0022054, + 0.0000615, -0.0001613, 0.0001605, 0.0013264, -0.0188217, + 0.0451461, -0.3154501, -0.2957612, -0.4783269, 1.6251079, + 0.0289213, 0.0004127, -0.0007443, 0.0041962, 0.0507275, + -0.0186454, -0.2225578, 0.1830688, -0.8655540, 0.8448811, + 0.5820667, 0.0072140, 0.0004931, -0.0010485, 0.0001824, + -0.0010310, -0.0113065, 0.0039089, 0.0331594, -0.0278507, + 0.2247979, -0.1544478, 0.1586917, -0.7886902, 0.5508906, + 0.7825338}, std::vector{5}, std::vector{1})})}, {27, SlaterTypeAtom( @@ -1225,51 +1304,70 @@ static const std::map k99l_neutral{ 0.777145, 0.731328}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, - std::vector>{ - {0.0016519, 0.0017335, -0.0008763, 0.0002176}, - {-0.0106873, -0.0086171, 0.0045437, -0.0011301}, - {-0.8324281, -0.1356177, 0.0506573, -0.0111567}, - {0.0646578, 0.0425608, -0.0149959, 0.0027678}, - {0.1823705, 1.2252448, -0.2355081, 0.0366503}, - {-0.3900133, -0.7256070, 0.1824936, -0.0286333}, - {0.0179088, 0.3791099, -0.8737051, 0.2205742}, - {-0.0012577, 0.0105801, 0.8165784, -0.1557938}, - {0.0019348, -0.0107103, 0.6226990, 0.1307983}, - {-0.0003799, 0.0019459, 0.0066042, -0.7520185}, - {-0.0000192, 0.0000728, 0.0004254, 0.5133699}, - {0.0000448, -0.0001761, -0.0008723, 0.8140936}}, + std::vector{ + 0.0016519, -0.0106873, -0.8324281, 0.0646578, 0.1823705, + -0.3900133, 0.0179088, -0.0012577, 0.0019348, -0.0003799, + -0.0000192, 0.0000448, 0.0003577, 0.0028804, -0.2018877, + -0.1726462, -0.4948883, -0.1701586, 0.0067602, -0.0113278, + 0.0000588, -0.0000032, 0.0016416, 0.0069451, 0.1090000, + 0.3032906, 0.3786483, 0.2778314, 0.0886884, 0.0003702, + 0.0017335, -0.0086171, -0.1356177, 0.0425608, 1.2252448, + -0.7256070, 0.3791099, 0.0105801, -0.0107103, 0.0019459, + 0.0000728, -0.0001761, 0.0001529, 0.0012416, -0.0243883, + 0.0375714, -0.3921162, -0.2087478, -0.5137528, 1.6628454, + 0.0237833, 0.0003303, -0.0008763, 0.0045437, 0.0506573, + -0.0149959, -0.2355081, 0.1824936, -0.8737051, 0.8165784, + 0.6226990, 0.0066042, 0.0004254, -0.0008723, 0.0002176, + -0.0011301, -0.0111567, 0.0027678, 0.0366503, -0.0286333, + 0.2205742, -0.1557938, 0.1307983, -0.7520185, 0.5133699, + 0.8140936}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{55.920505, 37.045603, 18.633841, 14.903522, 10.432654, 8.406347, 3.670304, 3.170172, - 1.761172, - 0.731328}, + 1.761172, 0.731328}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, - std::vector>{{0.0003577, 0.0001529}, - {0.0028804, 0.0012416}, - {-0.2018877, -0.0243883}, - {-0.1726462, 0.0375714}, - {-0.4948883, -0.3921162}, - {-0.1701586, -0.2087478}, - {0.0067602, -0.5137528}, - {-0.0113278, 1.6628454}, - {0.0000588, 0.0237833}, - {-0.0000032, 0.0003303}}, + std::vector{ + 0.0016519, -0.0106873, -0.8324281, 0.0646578, 0.1823705, + -0.3900133, 0.0179088, -0.0012577, 0.0019348, -0.0003799, + -0.0000192, 0.0000448, 0.0003577, 0.0028804, -0.2018877, + -0.1726462, -0.4948883, -0.1701586, 0.0067602, -0.0113278, + 0.0000588, -0.0000032, 0.0016416, 0.0069451, 0.1090000, + 0.3032906, 0.3786483, 0.2778314, 0.0886884, 0.0003702, + 0.0017335, -0.0086171, -0.1356177, 0.0425608, 1.2252448, + -0.7256070, 0.3791099, 0.0105801, -0.0107103, 0.0019459, + 0.0000728, -0.0001761, 0.0001529, 0.0012416, -0.0243883, + 0.0375714, -0.3921162, -0.2087478, -0.5137528, 1.6628454, + 0.0237833, 0.0003303, -0.0008763, 0.0045437, 0.0506573, + -0.0149959, -0.2355081, 0.1824936, -0.8737051, 0.8165784, + 0.6226990, 0.0066042, 0.0004254, -0.0008723, 0.0002176, + -0.0011301, -0.0111567, 0.0027678, 0.0366503, -0.0286333, + 0.2205742, -0.1557938, 0.1307983, -0.7520185, 0.5133699, + 0.8140936}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, std::vector{24.172555, 18.786883, 8.199042, 5.406704, 3.442626, 2.205849, 1.453653, 0.731328}, std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0016416}, - {0.0069451}, - {0.1090000}, - {0.3032906}, - {0.3786483}, - {0.2778314}, - {0.0886884}, - {0.0003702}}, + std::vector{ + 0.0016519, -0.0106873, -0.8324281, 0.0646578, 0.1823705, + -0.3900133, 0.0179088, -0.0012577, 0.0019348, -0.0003799, + -0.0000192, 0.0000448, 0.0003577, 0.0028804, -0.2018877, + -0.1726462, -0.4948883, -0.1701586, 0.0067602, -0.0113278, + 0.0000588, -0.0000032, 0.0016416, 0.0069451, 0.1090000, + 0.3032906, 0.3786483, 0.2778314, 0.0886884, 0.0003702, + 0.0017335, -0.0086171, -0.1356177, 0.0425608, 1.2252448, + -0.7256070, 0.3791099, 0.0105801, -0.0107103, 0.0019459, + 0.0000728, -0.0001761, 0.0001529, 0.0012416, -0.0243883, + 0.0375714, -0.3921162, -0.2087478, -0.5137528, 1.6628454, + 0.0237833, 0.0003303, -0.0008763, 0.0045437, 0.0506573, + -0.0149959, -0.2355081, 0.1824936, -0.8737051, 0.8165784, + 0.6226990, 0.0066042, 0.0004254, -0.0008723, 0.0002176, + -0.0011301, -0.0111567, 0.0027678, 0.0366503, -0.0286333, + 0.2205742, -0.1557938, 0.1307983, -0.7520185, 0.5133699, + 0.8140936}, std::vector{5}, std::vector{2})})}, {28, SlaterTypeAtom( @@ -1290,51 +1388,70 @@ static const std::map k99l_neutral{ 0.792121, 0.743304}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, - std::vector>{ - {0.0017658, 0.0018570, -0.0009759, 0.0002430}, - {-0.0107113, -0.0087143, 0.0047668, -0.0011894}, - {-0.8374316, -0.1342940, 0.0502696, -0.0109214}, - {0.0619061, 0.0393427, -0.0119704, 0.0018380}, - {0.1699209, 1.2262784, -0.2460914, 0.0394703}, - {-0.3687887, -0.7239600, 0.1796269, -0.0288664}, - {0.0143053, 0.3756137, -0.8799152, 0.2164175}, - {-0.0009768, 0.0103158, 0.7883898, -0.1552368}, - {0.0014735, -0.0100626, 0.6611584, 0.1041796}, - {-0.0002638, 0.0016998, 0.0077496, -0.7171979}, - {-0.0000136, 0.0000688, 0.0004304, 0.4802792}, - {0.0000313, -0.0001625, -0.0008707, 0.8403130}}, + std::vector{ + 0.0017658, -0.0107113, -0.8374316, 0.0619061, 0.1699209, + -0.3687887, 0.0143053, -0.0009768, 0.0014735, -0.0002638, + -0.0000136, 0.0000313, 0.0003620, 0.0027976, -0.2159150, + -0.1949848, -0.5233394, -0.1068114, 0.0063656, -0.0108025, + 0.0000461, -0.0000041, 0.0016742, 0.0069410, 0.1192748, + 0.3109624, 0.3717722, 0.2701439, 0.0879630, 0.0004043, + 0.0018570, -0.0087143, -0.1342940, 0.0393427, 1.2262784, + -0.7239600, 0.3756137, 0.0103158, -0.0100626, 0.0016998, + 0.0000688, -0.0001625, 0.0001624, 0.0012422, -0.0289838, + 0.0291239, -0.4624462, -0.1291237, -0.5416602, 1.6930962, + 0.0204043, 0.0002391, -0.0009759, 0.0047668, 0.0502696, + -0.0119704, -0.2460914, 0.1796269, -0.8799152, 0.7883898, + 0.6611584, 0.0077496, 0.0004304, -0.0008707, 0.0002430, + -0.0011894, -0.0109214, 0.0018380, 0.0394703, -0.0288664, + 0.2164175, -0.1552368, 0.1041796, -0.7171979, 0.4802792, + 0.8403130}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{57.991635, 38.657440, 19.286668, 15.489265, 10.586878, 8.440193, 3.827276, 3.303890, - 1.779584, - 0.743304}, + 1.779584, 0.743304}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, - std::vector>{{0.0003620, 0.0001624}, - {0.0027976, 0.0012422}, - {-0.2159150, -0.0289838}, - {-0.1949848, 0.0291239}, - {-0.5233394, -0.4624462}, - {-0.1068114, -0.1291237}, - {0.0063656, -0.5416602}, - {-0.0108025, 1.6930962}, - {0.0000461, 0.0204043}, - {-0.0000041, 0.0002391}}, + std::vector{ + 0.0017658, -0.0107113, -0.8374316, 0.0619061, 0.1699209, + -0.3687887, 0.0143053, -0.0009768, 0.0014735, -0.0002638, + -0.0000136, 0.0000313, 0.0003620, 0.0027976, -0.2159150, + -0.1949848, -0.5233394, -0.1068114, 0.0063656, -0.0108025, + 0.0000461, -0.0000041, 0.0016742, 0.0069410, 0.1192748, + 0.3109624, 0.3717722, 0.2701439, 0.0879630, 0.0004043, + 0.0018570, -0.0087143, -0.1342940, 0.0393427, 1.2262784, + -0.7239600, 0.3756137, 0.0103158, -0.0100626, 0.0016998, + 0.0000688, -0.0001625, 0.0001624, 0.0012422, -0.0289838, + 0.0291239, -0.4624462, -0.1291237, -0.5416602, 1.6930962, + 0.0204043, 0.0002391, -0.0009759, 0.0047668, 0.0502696, + -0.0119704, -0.2460914, 0.1796269, -0.8799152, 0.7883898, + 0.6611584, 0.0077496, 0.0004304, -0.0008707, 0.0002430, + -0.0011894, -0.0109214, 0.0018380, 0.0394703, -0.0288664, + 0.2164175, -0.1552368, 0.1041796, -0.7171979, 0.4802792, + 0.8403130}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, std::vector{25.058793, 19.533825, 8.512016, 5.601915, 3.574636, 2.291306, 1.503687, 0.743304}, std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0016742}, - {0.0069410}, - {0.1192748}, - {0.3109624}, - {0.3717722}, - {0.2701439}, - {0.0879630}, - {0.0004043}}, + std::vector{ + 0.0017658, -0.0107113, -0.8374316, 0.0619061, 0.1699209, + -0.3687887, 0.0143053, -0.0009768, 0.0014735, -0.0002638, + -0.0000136, 0.0000313, 0.0003620, 0.0027976, -0.2159150, + -0.1949848, -0.5233394, -0.1068114, 0.0063656, -0.0108025, + 0.0000461, -0.0000041, 0.0016742, 0.0069410, 0.1192748, + 0.3109624, 0.3717722, 0.2701439, 0.0879630, 0.0004043, + 0.0018570, -0.0087143, -0.1342940, 0.0393427, 1.2262784, + -0.7239600, 0.3756137, 0.0103158, -0.0100626, 0.0016998, + 0.0000688, -0.0001625, 0.0001624, 0.0012422, -0.0289838, + 0.0291239, -0.4624462, -0.1291237, -0.5416602, 1.6930962, + 0.0204043, 0.0002391, -0.0009759, 0.0047668, 0.0502696, + -0.0119704, -0.2460914, 0.1796269, -0.8799152, 0.7883898, + 0.6611584, 0.0077496, 0.0004304, -0.0008707, 0.0002430, + -0.0011894, -0.0109214, 0.0018380, 0.0394703, -0.0288664, + 0.2164175, -0.1552368, 0.1041796, -0.7171979, 0.4802792, + 0.8403130}, std::vector{5}, std::vector{3})})}, {29, SlaterTypeAtom( @@ -1355,51 +1472,70 @@ static const std::map k99l_neutral{ 0.734806, 0.690642}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, - std::vector>{ - {0.0020207, 0.0021026, 0.0010930, 0.0002480}, - {-0.0112026, -0.0091215, -0.0049447, -0.0011285}, - {-0.8472089, -0.1358250, -0.0499657, -0.0090394}, - {0.0598742, 0.0385834, 0.0096176, 0.0000444}, - {0.1357926, 1.2088221, 0.2570659, 0.0411595}, - {-0.3188339, -0.6818951, -0.1516614, -0.0273862}, - {0.0046457, 0.3440914, 0.8899292, 0.1693738}, - {0.0001248, 0.0083590, -0.6585943, -0.1563653}, - {-0.0001392, -0.0064395, -0.8211081, 0.0024820}, - {0.0000234, 0.0010196, -0.0075510, -0.4028755}, - {0.0000022, 0.0000782, -0.0003114, 0.6643383}, - {-0.0000049, -0.0001733, 0.0001435, 0.5359542}}, + std::vector{ + 0.0020207, -0.0112026, -0.8472089, 0.0598742, 0.1357926, + -0.3188339, 0.0046457, 0.0001248, -0.0001392, 0.0000234, + 0.0000022, -0.0000049, 0.0003582, 0.0027114, -0.2268487, + -0.2115354, -0.5151920, -0.0877481, 0.0077786, -0.0127477, + 0.0000192, -0.0000084, 0.0015173, 0.0063705, 0.1178186, + 0.3137382, 0.3693059, 0.2781690, 0.1120928, 0.0011723, + 0.0021026, -0.0091215, -0.1358250, 0.0385834, 1.2088221, + -0.6818951, 0.3440914, 0.0083590, -0.0064395, 0.0010196, + 0.0000782, -0.0001733, 0.0001546, 0.0011697, -0.0311031, + 0.0242955, -0.4931547, -0.0861930, -0.6165142, 1.7582236, + 0.0224578, 0.0000878, 0.0010930, -0.0049447, -0.0499657, + 0.0096176, 0.2570659, -0.1516614, 0.8899292, -0.6585943, + -0.8211081, -0.0075510, -0.0003114, 0.0001435, 0.0002480, + -0.0011285, -0.0090394, 0.0000444, 0.0411595, -0.0273862, + 0.1693738, -0.1563653, 0.0024820, -0.4028755, 0.6643383, + 0.5359542}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), SlaterTypeAtomicShell( 1, std::vector{60.062765, 40.162787, 19.924473, 16.048602, 10.881331, 8.741628, 3.948760, 3.385906, - 1.798822, - 0.690642}, + 1.798822, 0.690642}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, - std::vector>{{0.0003582, 0.0001546}, - {0.0027114, 0.0011697}, - {-0.2268487, -0.0311031}, - {-0.2115354, 0.0242955}, - {-0.5151920, -0.4931547}, - {-0.0877481, -0.0861930}, - {0.0077786, -0.6165142}, - {-0.0127477, 1.7582236}, - {0.0000192, 0.0224578}, - {-0.0000084, 0.0000878}}, + std::vector{ + 0.0020207, -0.0112026, -0.8472089, 0.0598742, 0.1357926, + -0.3188339, 0.0046457, 0.0001248, -0.0001392, 0.0000234, + 0.0000022, -0.0000049, 0.0003582, 0.0027114, -0.2268487, + -0.2115354, -0.5151920, -0.0877481, 0.0077786, -0.0127477, + 0.0000192, -0.0000084, 0.0015173, 0.0063705, 0.1178186, + 0.3137382, 0.3693059, 0.2781690, 0.1120928, 0.0011723, + 0.0021026, -0.0091215, -0.1358250, 0.0385834, 1.2088221, + -0.6818951, 0.3440914, 0.0083590, -0.0064395, 0.0010196, + 0.0000782, -0.0001733, 0.0001546, 0.0011697, -0.0311031, + 0.0242955, -0.4931547, -0.0861930, -0.6165142, 1.7582236, + 0.0224578, 0.0000878, 0.0010930, -0.0049447, -0.0499657, + 0.0096176, 0.2570659, -0.1516614, 0.8899292, -0.6585943, + -0.8211081, -0.0075510, -0.0003114, 0.0001435, 0.0002480, + -0.0011285, -0.0090394, 0.0000444, 0.0411595, -0.0273862, + 0.1693738, -0.1563653, 0.0024820, -0.4028755, 0.6643383, + 0.5359542}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, std::vector{26.287704, 20.461389, 8.922963, 5.814383, 3.626597, 2.200138, 1.349920, 0.690642}, std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0015173}, - {0.0063705}, - {0.1178186}, - {0.3137382}, - {0.3693059}, - {0.2781690}, - {0.1120928}, - {0.0011723}}, + std::vector{ + 0.0020207, -0.0112026, -0.8472089, 0.0598742, 0.1357926, + -0.3188339, 0.0046457, 0.0001248, -0.0001392, 0.0000234, + 0.0000022, -0.0000049, 0.0003582, 0.0027114, -0.2268487, + -0.2115354, -0.5151920, -0.0877481, 0.0077786, -0.0127477, + 0.0000192, -0.0000084, 0.0015173, 0.0063705, 0.1178186, + 0.3137382, 0.3693059, 0.2781690, 0.1120928, 0.0011723, + 0.0021026, -0.0091215, -0.1358250, 0.0385834, 1.2088221, + -0.6818951, 0.3440914, 0.0083590, -0.0064395, 0.0010196, + 0.0000782, -0.0001733, 0.0001546, 0.0011697, -0.0311031, + 0.0242955, -0.4931547, -0.0861930, -0.6165142, 1.7582236, + 0.0224578, 0.0000878, 0.0010930, -0.0049447, -0.0499657, + 0.0096176, 0.2570659, -0.1516614, 0.8899292, -0.6585943, + -0.8211081, -0.0075510, -0.0003114, 0.0001435, 0.0002480, + -0.0011285, -0.0090394, 0.0000444, 0.0411595, -0.0273862, + 0.1693738, -0.1563653, 0.0024820, -0.4028755, 0.6643383, + 0.5359542}, std::vector{5}, std::vector{5})})}, {30, SlaterTypeAtom( @@ -1419,51 +1555,70 @@ static const std::map k99l_neutral{ 0.818486, 0.764862}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, - std::vector>{ - {0.0019769, 0.0020741, -0.0011753, 0.0002886}, - {-0.0107609, -0.0088027, 0.0052002, -0.0012828}, - {-0.8494586, -0.1335176, 0.0488817, -0.0102453}, - {0.0580937, 0.0372026, -0.0048718, -0.0001946}, - {0.1366863, 1.2357655, -0.2951158, 0.0510630}, - {-0.3167347, -0.6992431, 0.1540240, -0.0240702}, - {0.0052139, 0.3358924, -0.8917698, 0.2096709}, - {-0.0001235, 0.0096691, 0.6694630, -0.1313166}, - {0.0002172, -0.0091453, 0.8268842, 0.0055122}, - {-0.0000261, 0.0009479, 0.0197176, -0.6356594}, - {-0.0000022, 0.0000458, 0.0009397, 0.4198696}, - {0.0000046, -0.0001038, -0.0019831, 0.8894478}}, + std::vector{ + 0.0019769, -0.0107609, -0.8494586, 0.0580937, 0.1366863, + -0.3167347, 0.0052139, -0.0001235, 0.0002172, -0.0000261, + -0.0000022, 0.0000046, 0.0003765, 0.0026902, -0.2288154, + -0.2182349, -0.5142568, -0.0801772, 0.0072552, -0.0121590, + 0.0000238, -0.0000025, 0.0016896, 0.0066854, 0.1293386, + 0.3220073, 0.3716809, 0.2607110, 0.0802155, 0.0003242, + 0.0020741, -0.0088027, -0.1335176, 0.0372026, 1.2357655, + -0.6992431, 0.3358924, 0.0096691, -0.0091453, 0.0009479, + 0.0000458, -0.0001038, 0.0001517, 0.0011128, -0.0313310, + 0.0220066, -0.5172974, -0.0634072, -0.5877818, 1.7359178, + 0.0153842, 0.0001286, -0.0011753, 0.0052002, 0.0488817, + -0.0048718, -0.2951158, 0.1540240, -0.8917698, 0.6694630, + 0.8268842, 0.0197176, 0.0009397, -0.0019831, 0.0002886, + -0.0012828, -0.0102453, -0.0001946, 0.0510630, -0.0240702, + 0.2096709, -0.1313166, 0.0055122, -0.6356594, 0.4198696, + 0.8894478}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{62.133895, 41.854760, 20.683667, 16.687144, 11.270401, 9.043064, 4.115574, 3.555618, - 1.819362, - 0.764862}, + 1.819362, 0.764862}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, - std::vector>{{0.0003765, 0.0001517}, - {0.0026902, 0.0011128}, - {-0.2288154, -0.0313310}, - {-0.2182349, 0.0220066}, - {-0.5142568, -0.5172974}, - {-0.0801772, -0.0634072}, - {0.0072552, -0.5877818}, - {-0.0121590, 1.7359178}, - {0.0000238, 0.0153842}, - {-0.0000025, 0.0001286}}, + std::vector{ + 0.0019769, -0.0107609, -0.8494586, 0.0580937, 0.1366863, + -0.3167347, 0.0052139, -0.0001235, 0.0002172, -0.0000261, + -0.0000022, 0.0000046, 0.0003765, 0.0026902, -0.2288154, + -0.2182349, -0.5142568, -0.0801772, 0.0072552, -0.0121590, + 0.0000238, -0.0000025, 0.0016896, 0.0066854, 0.1293386, + 0.3220073, 0.3716809, 0.2607110, 0.0802155, 0.0003242, + 0.0020741, -0.0088027, -0.1335176, 0.0372026, 1.2357655, + -0.6992431, 0.3358924, 0.0096691, -0.0091453, 0.0009479, + 0.0000458, -0.0001038, 0.0001517, 0.0011128, -0.0313310, + 0.0220066, -0.5172974, -0.0634072, -0.5877818, 1.7359178, + 0.0153842, 0.0001286, -0.0011753, 0.0052002, 0.0488817, + -0.0048718, -0.2951158, 0.1540240, -0.8917698, 0.6694630, + 0.8268842, 0.0197176, 0.0009397, -0.0019831, 0.0002886, + -0.0012828, -0.0102453, -0.0001946, 0.0510630, -0.0240702, + 0.2096709, -0.1313166, 0.0055122, -0.6356594, 0.4198696, + 0.8894478}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, std::vector{26.840425, 21.076327, 9.261571, 6.082216, 3.860363, 2.445106, 1.590058, 0.764862}, std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0016896}, - {0.0066854}, - {0.1293386}, - {0.3220073}, - {0.3716809}, - {0.2607110}, - {0.0802155}, - {0.0003242}}, + std::vector{ + 0.0019769, -0.0107609, -0.8494586, 0.0580937, 0.1366863, + -0.3167347, 0.0052139, -0.0001235, 0.0002172, -0.0000261, + -0.0000022, 0.0000046, 0.0003765, 0.0026902, -0.2288154, + -0.2182349, -0.5142568, -0.0801772, 0.0072552, -0.0121590, + 0.0000238, -0.0000025, 0.0016896, 0.0066854, 0.1293386, + 0.3220073, 0.3716809, 0.2607110, 0.0802155, 0.0003242, + 0.0020741, -0.0088027, -0.1335176, 0.0372026, 1.2357655, + -0.6992431, 0.3358924, 0.0096691, -0.0091453, 0.0009479, + 0.0000458, -0.0001038, 0.0001517, 0.0011128, -0.0313310, + 0.0220066, -0.5172974, -0.0634072, -0.5877818, 1.7359178, + 0.0153842, 0.0001286, -0.0011753, 0.0052002, 0.0488817, + -0.0048718, -0.2951158, 0.1540240, -0.8917698, 0.6694630, + 0.8268842, 0.0197176, 0.0009397, -0.0019831, 0.0002886, + -0.0012828, -0.0102453, -0.0001946, 0.0510630, -0.0240702, + 0.2096709, -0.1313166, 0.0055122, -0.6356594, 0.4198696, + 0.8894478}, std::vector{5}, std::vector{5})})}, {31, SlaterTypeAtom( @@ -1483,57 +1638,76 @@ static const std::map k99l_neutral{ 0.715996, 0.645754}, std::vector{1, 3, 1, 3, 2, 2, 1, 1, 1, 1, 2, 1}, - std::vector>{ - {-0.0020125, 0.0021379, 0.0010632, 0.0002349}, - {0.0107044, -0.0090307, -0.0046042, -0.0010139}, - {0.8493642, -0.1184356, -0.0506485, -0.0130995}, - {-0.0517435, 0.0130268, 0.0129238, 0.0058638}, - {-0.1167559, 0.9606464, 0.0751663, -0.0157824}, - {-0.1089497, 0.8388726, 0.8689100, 0.2528832}, - {0.3844733, -0.9434169, -0.5220104, -0.0984525}, - {-0.0000545, 0.0481297, 1.4389889, 0.2874108}, - {-0.0001774, 0.0014032, -2.2717431, -0.2434421}, - {0.0000409, 0.0004214, -0.0160811, -0.9647349}, - {0.0000080, 0.0000702, -0.0003620, -0.7955805}, - {-0.0000131, -0.0001202, 0.0005797, 2.1805188}}, + std::vector{ + -0.0020125, 0.0107044, 0.8493642, -0.0517435, -0.1167559, + -0.1089497, 0.3844733, -0.0000545, -0.0001774, 0.0000409, + 0.0000080, -0.0000131, -0.0003531, -0.0024432, 0.1795597, + 0.1551185, 0.6582416, 0.0485330, 0.0027297, 0.0008101, + 0.0002605, 0.0000057, -0.0000046, 0.0016169, 0.0066219, + 0.1418965, 0.3508943, 0.4053581, 0.2240315, 0.0213451, + -0.0000074, 0.0021379, -0.0090307, -0.1184356, 0.0130268, + 0.9606464, 0.8388726, -0.9434169, 0.0481297, 0.0014032, + 0.0004214, 0.0000702, -0.0001202, 0.0001678, 0.0011738, + -0.0174948, 0.0378616, -0.4796254, 0.0568351, 0.4257664, + 0.4598884, 0.2161453, 0.0015260, -0.0004680, 0.0010632, + -0.0046042, -0.0506485, 0.0129238, 0.0751663, 0.8689100, + -0.5220104, 1.4389889, -2.2717431, -0.0160811, -0.0003620, + 0.0005797, -0.0000210, -0.0001513, 0.0026151, -0.0060864, + 0.0830719, -0.0006801, -0.0715253, -0.0179081, -0.2074242, + 0.5634063, 0.5081831, 0.0002349, -0.0010139, -0.0130995, + 0.0058638, -0.0157824, 0.2528832, -0.0984525, 0.2874108, + -0.2434421, -0.9647349, -0.7955805, 2.1805188}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{65.541676, 44.152054, 22.005072, 17.824611, 12.176581, 10.192581, 6.855667, 4.730498, - 3.006855, - 0.905335, - 0.645754}, + 3.006855, 0.905335, 0.645754}, std::vector{2, 3, 2, 3, 2, 3, 3, 3, 2, 2, 2}, - std::vector>{ - {-0.0003531, 0.0001678, -0.0000210}, - {-0.0024432, 0.0011738, -0.0001513}, - {0.1795597, -0.0174948, 0.0026151}, - {0.1551185, 0.0378616, -0.0060864}, - {0.6582416, -0.4796254, 0.0830719}, - {0.0485330, 0.0568351, -0.0006801}, - {0.0027297, 0.4257664, -0.0715253}, - {0.0008101, 0.4598884, -0.0179081}, - {0.0002605, 0.2161453, -0.2074242}, - {0.0000057, 0.0015260, 0.5634063}, - {-0.0000046, -0.0004680, 0.5081831}}, + std::vector{ + -0.0020125, 0.0107044, 0.8493642, -0.0517435, -0.1167559, + -0.1089497, 0.3844733, -0.0000545, -0.0001774, 0.0000409, + 0.0000080, -0.0000131, -0.0003531, -0.0024432, 0.1795597, + 0.1551185, 0.6582416, 0.0485330, 0.0027297, 0.0008101, + 0.0002605, 0.0000057, -0.0000046, 0.0016169, 0.0066219, + 0.1418965, 0.3508943, 0.4053581, 0.2240315, 0.0213451, + -0.0000074, 0.0021379, -0.0090307, -0.1184356, 0.0130268, + 0.9606464, 0.8388726, -0.9434169, 0.0481297, 0.0014032, + 0.0004214, 0.0000702, -0.0001202, 0.0001678, 0.0011738, + -0.0174948, 0.0378616, -0.4796254, 0.0568351, 0.4257664, + 0.4598884, 0.2161453, 0.0015260, -0.0004680, 0.0010632, + -0.0046042, -0.0506485, 0.0129238, 0.0751663, 0.8689100, + -0.5220104, 1.4389889, -2.2717431, -0.0160811, -0.0003620, + 0.0005797, -0.0000210, -0.0001513, 0.0026151, -0.0060864, + 0.0830719, -0.0006801, -0.0715253, -0.0179081, -0.2074242, + 0.5634063, 0.5081831, 0.0002349, -0.0010139, -0.0130995, + 0.0058638, -0.0157824, 0.2528832, -0.0984525, 0.2874108, + -0.2434421, -0.9647349, -0.7955805, 2.1805188}, std::vector{3, 3, 1}, std::vector{3, 3, 0}), SlaterTypeAtomicShell( 2, - std::vector{ - 28.295386, - 22.128835, 9.633176, 6.261006, 3.907149, 2.459171, - 1.565609, 0.645754}, + std::vector{28.295386, 22.128835, 9.633176, 6.261006, + 3.907149, 2.459171, 1.565609, 0.645754}, std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0016169}, - {0.0066219}, - {0.1418965}, - {0.3508943}, - {0.4053581}, - {0.2240315}, - {0.0213451}, - {-0.0000074}}, + std::vector{ + -0.0020125, 0.0107044, 0.8493642, -0.0517435, -0.1167559, + -0.1089497, 0.3844733, -0.0000545, -0.0001774, 0.0000409, + 0.0000080, -0.0000131, -0.0003531, -0.0024432, 0.1795597, + 0.1551185, 0.6582416, 0.0485330, 0.0027297, 0.0008101, + 0.0002605, 0.0000057, -0.0000046, 0.0016169, 0.0066219, + 0.1418965, 0.3508943, 0.4053581, 0.2240315, 0.0213451, + -0.0000074, 0.0021379, -0.0090307, -0.1184356, 0.0130268, + 0.9606464, 0.8388726, -0.9434169, 0.0481297, 0.0014032, + 0.0004214, 0.0000702, -0.0001202, 0.0001678, 0.0011738, + -0.0174948, 0.0378616, -0.4796254, 0.0568351, 0.4257664, + 0.4598884, 0.2161453, 0.0015260, -0.0004680, 0.0010632, + -0.0046042, -0.0506485, 0.0129238, 0.0751663, 0.8689100, + -0.5220104, 1.4389889, -2.2717431, -0.0160811, -0.0003620, + 0.0005797, -0.0000210, -0.0001513, 0.0026151, -0.0060864, + 0.0830719, -0.0006801, -0.0715253, -0.0179081, -0.2074242, + 0.5634063, 0.5081831, 0.0002349, -0.0010139, -0.0130995, + 0.0058638, -0.0157824, 0.2528832, -0.0984525, 0.2874108, + -0.2434421, -0.9647349, -0.7955805, 2.1805188}, std::vector{5}, std::vector{5})})}, {32, SlaterTypeAtom( @@ -1553,57 +1727,76 @@ static const std::map k99l_neutral{ 0.836054, 0.758093}, std::vector{1, 3, 1, 3, 2, 2, 1, 1, 1, 1, 2, 1}, - std::vector>{ - {-0.0018078, 0.0019448, 0.0009669, 0.0001918}, - {0.0095437, -0.0080920, -0.0041242, -0.0008175}, - {0.8454451, -0.1103075, -0.0487858, -0.0142534}, - {-0.0516573, 0.0081985, 0.0126617, 0.0082456}, - {-0.1204391, 0.9323112, 0.0633297, -0.0296369}, - {-0.1111409, 0.8888362, 0.8844335, 0.2942394}, - {0.3934758, -0.9655455, -0.5243957, -0.0975860}, - {0.0006752, 0.0470433, 1.6725097, 0.3053093}, - {-0.0004116, -0.0004295, -2.4962937, -0.1116297}, - {0.0001034, 0.0007647, -0.0241003, -1.2393662}, - {0.0000151, 0.0001016, -0.0001309, -0.7723292}, - {-0.0000258, -0.0001848, 0.0000402, 2.2389290}}, + std::vector{ + -0.0018078, 0.0095437, 0.8454451, -0.0516573, -0.1204391, + -0.1111409, 0.3934758, 0.0006752, -0.0004116, 0.0001034, + 0.0000151, -0.0000258, -0.0002894, -0.0021391, 0.1874945, + 0.1674549, 0.6453349, 0.0412213, 0.0021424, 0.0009650, + 0.0001725, 0.0000048, -0.0000053, 0.0017565, 0.0068668, + 0.1520527, 0.3529406, 0.4126107, 0.1985465, 0.0121971, + -0.0000393, 0.0019448, -0.0080920, -0.1103075, 0.0081985, + 0.9323112, 0.8888362, -0.9655455, 0.0470433, -0.0004295, + 0.0007647, 0.0001016, -0.0001848, 0.0001467, 0.0010724, + -0.0207694, 0.0316648, -0.4855325, 0.0727783, 0.3973735, + 0.4512341, 0.2423111, 0.0017566, -0.0004771, 0.0009669, + -0.0041242, -0.0487858, 0.0126617, 0.0633297, 0.8844335, + -0.5243957, 1.6725097, -2.4962937, -0.0241003, -0.0001309, + 0.0000402, -0.0000209, -0.0001602, 0.0034417, -0.0067488, + 0.1056609, 0.0000900, -0.0749832, 0.0073854, -0.3131488, + 0.7111911, 0.3907760, 0.0001918, -0.0008175, -0.0142534, + 0.0082456, -0.0296369, 0.2942394, -0.0975860, 0.3053093, + -0.1116297, -1.2393662, -0.7723292, 2.2389290}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{69.491987, 46.214210, 22.646499, 18.407375, 12.503901, 10.373220, 7.108357, 5.035482, - 3.291863, - 1.061577, - 0.758093}, + 3.291863, 1.061577, 0.758093}, std::vector{2, 3, 2, 3, 2, 3, 3, 3, 2, 2, 2}, - std::vector>{ - {-0.0002894, 0.0001467, -0.0000209}, - {-0.0021391, 0.0010724, -0.0001602}, - {0.1874945, -0.0207694, 0.0034417}, - {0.1674549, 0.0316648, -0.0067488}, - {0.6453349, -0.4855325, 0.1056609}, - {0.0412213, 0.0727783, 0.0000900}, - {0.0021424, 0.3973735, -0.0749832}, - {0.0009650, 0.4512341, 0.0073854}, - {0.0001725, 0.2423111, -0.3131488}, - {0.0000048, 0.0017566, 0.7111911}, - {-0.0000053, -0.0004771, 0.3907760}}, + std::vector{ + -0.0018078, 0.0095437, 0.8454451, -0.0516573, -0.1204391, + -0.1111409, 0.3934758, 0.0006752, -0.0004116, 0.0001034, + 0.0000151, -0.0000258, -0.0002894, -0.0021391, 0.1874945, + 0.1674549, 0.6453349, 0.0412213, 0.0021424, 0.0009650, + 0.0001725, 0.0000048, -0.0000053, 0.0017565, 0.0068668, + 0.1520527, 0.3529406, 0.4126107, 0.1985465, 0.0121971, + -0.0000393, 0.0019448, -0.0080920, -0.1103075, 0.0081985, + 0.9323112, 0.8888362, -0.9655455, 0.0470433, -0.0004295, + 0.0007647, 0.0001016, -0.0001848, 0.0001467, 0.0010724, + -0.0207694, 0.0316648, -0.4855325, 0.0727783, 0.3973735, + 0.4512341, 0.2423111, 0.0017566, -0.0004771, 0.0009669, + -0.0041242, -0.0487858, 0.0126617, 0.0633297, 0.8844335, + -0.5243957, 1.6725097, -2.4962937, -0.0241003, -0.0001309, + 0.0000402, -0.0000209, -0.0001602, 0.0034417, -0.0067488, + 0.1056609, 0.0000900, -0.0749832, 0.0073854, -0.3131488, + 0.7111911, 0.3907760, 0.0001918, -0.0008175, -0.0142534, + 0.0082456, -0.0296369, 0.2942394, -0.0975860, 0.3053093, + -0.1116297, -1.2393662, -0.7723292, 2.2389290}, std::vector{3, 3, 2}, std::vector{3, 3, 0}), SlaterTypeAtomicShell( 2, - std::vector{ - 28.893923, - 22.744772, 9.975534, 6.535857, 4.150742, 2.687443, - 1.649905, 0.758093}, + std::vector{28.893923, 22.744772, 9.975534, 6.535857, + 4.150742, 2.687443, 1.649905, 0.758093}, std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0017565}, - {0.0068668}, - {0.1520527}, - {0.3529406}, - {0.4126107}, - {0.1985465}, - {0.0121971}, - {-0.0000393}}, + std::vector{ + -0.0018078, 0.0095437, 0.8454451, -0.0516573, -0.1204391, + -0.1111409, 0.3934758, 0.0006752, -0.0004116, 0.0001034, + 0.0000151, -0.0000258, -0.0002894, -0.0021391, 0.1874945, + 0.1674549, 0.6453349, 0.0412213, 0.0021424, 0.0009650, + 0.0001725, 0.0000048, -0.0000053, 0.0017565, 0.0068668, + 0.1520527, 0.3529406, 0.4126107, 0.1985465, 0.0121971, + -0.0000393, 0.0019448, -0.0080920, -0.1103075, 0.0081985, + 0.9323112, 0.8888362, -0.9655455, 0.0470433, -0.0004295, + 0.0007647, 0.0001016, -0.0001848, 0.0001467, 0.0010724, + -0.0207694, 0.0316648, -0.4855325, 0.0727783, 0.3973735, + 0.4512341, 0.2423111, 0.0017566, -0.0004771, 0.0009669, + -0.0041242, -0.0487858, 0.0126617, 0.0633297, 0.8844335, + -0.5243957, 1.6725097, -2.4962937, -0.0241003, -0.0001309, + 0.0000402, -0.0000209, -0.0001602, 0.0034417, -0.0067488, + 0.1056609, 0.0000900, -0.0749832, 0.0073854, -0.3131488, + 0.7111911, 0.3907760, 0.0001918, -0.0008175, -0.0142534, + 0.0082456, -0.0296369, 0.2942394, -0.0975860, 0.3053093, + -0.1116297, -1.2393662, -0.7723292, 2.2389290}, std::vector{5}, std::vector{5})})}, {33, SlaterTypeAtom( @@ -1624,57 +1817,76 @@ static const std::map k99l_neutral{ 1.278811, 0.859631}, std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1}, - std::vector>{ - {-0.0097888, 0.0472799, 0.0196598, 0.0054786}, - {0.0198534, -0.0526307, -0.0221499, -0.0062164}, - {0.9797520, -0.3963765, -0.1569388, -0.0436365}, - {-0.0227791, 0.1035166, 0.0387603, 0.0098545}, - {0.0528492, 0.7947179, 0.4195814, 0.1211463}, - {-0.0175215, 0.1934033, 0.3662879, 0.1232891}, - {-0.0074662, -0.0413055, -0.1365817, 0.0138823}, - {0.0102517, 0.0681277, -1.0360940, -0.2530920}, - {-0.0001299, -0.0048316, -0.1315030, -0.5047831}, - {-0.0000951, 0.0005478, 0.0048884, 0.4859887}, - {0.0001410, -0.0005699, -0.0050606, 0.7161727}, - {-0.0001060, 0.0003827, 0.0031013, 0.0695486}}, + std::vector{ + -0.0097888, 0.0198534, 0.9797520, -0.0227791, 0.0528492, + -0.0175215, -0.0074662, 0.0102517, -0.0001299, -0.0000951, + 0.0001410, -0.0001060, -0.0061590, -0.0140545, 0.3456543, + 0.4376157, 0.3082380, 0.0200905, -0.0059676, 0.0015992, + -0.0002968, 0.0003860, -0.0001796, 0.0014237, 0.0062462, + 0.1460825, 0.3475138, 0.4309220, 0.1851549, 0.0082224, + -0.0000252, 0.0472799, -0.0526307, -0.3963765, 0.1035166, + 0.7947179, 0.1934033, -0.0413055, 0.0681277, -0.0048316, + 0.0005478, -0.0005699, 0.0003827, 0.0037916, 0.0084961, + -0.1640727, -0.2006209, -0.2996379, 0.6449960, 0.4353153, + 0.1816630, 0.0029471, -0.0016209, 0.0005881, 0.0196598, + -0.0221499, -0.1569388, 0.0387603, 0.4195814, 0.3662879, + -0.1365817, -1.0360940, -0.1315030, 0.0048884, -0.0050606, + 0.0031013, -0.0009478, -0.0021377, 0.0382923, 0.0453519, + 0.0772161, -0.1889786, -0.0794897, -0.1723025, 0.2164620, + 0.6834376, 0.1978196, 0.0054786, -0.0062164, -0.0436365, + 0.0098545, 0.1211463, 0.1232891, 0.0138823, -0.2530920, + -0.5047831, 0.4859887, 0.7161727, 0.0695486}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{50.718595, 41.198849, 24.082973, 19.047410, 13.627410, 6.013469, 5.462364, 4.087596, - 1.841936, - 1.059631, - 0.859631}, + 1.841936, 1.059631, 0.859631}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0061590, 0.0037916, -0.0009478}, - {-0.0140545, 0.0084961, -0.0021377}, - {0.3456543, -0.1640727, 0.0382923}, - {0.4376157, -0.2006209, 0.0453519}, - {0.3082380, -0.2996379, 0.0772161}, - {0.0200905, 0.6449960, -0.1889786}, - {-0.0059676, 0.4353153, -0.0794897}, - {0.0015992, 0.1816630, -0.1723025}, - {-0.0002968, 0.0029471, 0.2164620}, - {0.0003860, -0.0016209, 0.6834376}, - {-0.0001796, 0.0005881, 0.1978196}}, + std::vector{ + -0.0097888, 0.0198534, 0.9797520, -0.0227791, 0.0528492, + -0.0175215, -0.0074662, 0.0102517, -0.0001299, -0.0000951, + 0.0001410, -0.0001060, -0.0061590, -0.0140545, 0.3456543, + 0.4376157, 0.3082380, 0.0200905, -0.0059676, 0.0015992, + -0.0002968, 0.0003860, -0.0001796, 0.0014237, 0.0062462, + 0.1460825, 0.3475138, 0.4309220, 0.1851549, 0.0082224, + -0.0000252, 0.0472799, -0.0526307, -0.3963765, 0.1035166, + 0.7947179, 0.1934033, -0.0413055, 0.0681277, -0.0048316, + 0.0005478, -0.0005699, 0.0003827, 0.0037916, 0.0084961, + -0.1640727, -0.2006209, -0.2996379, 0.6449960, 0.4353153, + 0.1816630, 0.0029471, -0.0016209, 0.0005881, 0.0196598, + -0.0221499, -0.1569388, 0.0387603, 0.4195814, 0.3662879, + -0.1365817, -1.0360940, -0.1315030, 0.0048884, -0.0050606, + 0.0031013, -0.0009478, -0.0021377, 0.0382923, 0.0453519, + 0.0772161, -0.1889786, -0.0794897, -0.1723025, 0.2164620, + 0.6834376, 0.1978196, 0.0054786, -0.0062164, -0.0436365, + 0.0098545, 0.1211463, 0.1232891, 0.0138823, -0.2530920, + -0.5047831, 0.4859887, 0.7161727, 0.0695486}, std::vector{3, 3, 3}, std::vector{3, 3, 0}), SlaterTypeAtomicShell( 2, - std::vector{31.332509, 24.312793, - 10.554143, 6.987846, 4.485271, 2.935044, - 1.733242, - 0.859631}, + std::vector{31.332509, 24.312793, 10.554143, 6.987846, + 4.485271, 2.935044, 1.733242, 0.859631}, std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0014237}, - {0.0062462}, - {0.1460825}, - {0.3475138}, - {0.4309220}, - {0.1851549}, - {0.0082224}, - {-0.0000252}}, + std::vector{ + -0.0097888, 0.0198534, 0.9797520, -0.0227791, 0.0528492, + -0.0175215, -0.0074662, 0.0102517, -0.0001299, -0.0000951, + 0.0001410, -0.0001060, -0.0061590, -0.0140545, 0.3456543, + 0.4376157, 0.3082380, 0.0200905, -0.0059676, 0.0015992, + -0.0002968, 0.0003860, -0.0001796, 0.0014237, 0.0062462, + 0.1460825, 0.3475138, 0.4309220, 0.1851549, 0.0082224, + -0.0000252, 0.0472799, -0.0526307, -0.3963765, 0.1035166, + 0.7947179, 0.1934033, -0.0413055, 0.0681277, -0.0048316, + 0.0005478, -0.0005699, 0.0003827, 0.0037916, 0.0084961, + -0.1640727, -0.2006209, -0.2996379, 0.6449960, 0.4353153, + 0.1816630, 0.0029471, -0.0016209, 0.0005881, 0.0196598, + -0.0221499, -0.1569388, 0.0387603, 0.4195814, 0.3662879, + -0.1365817, -1.0360940, -0.1315030, 0.0048884, -0.0050606, + 0.0031013, -0.0009478, -0.0021377, 0.0382923, 0.0453519, + 0.0772161, -0.1889786, -0.0794897, -0.1723025, 0.2164620, + 0.6834376, 0.1978196, 0.0054786, -0.0062164, -0.0436365, + 0.0098545, 0.1211463, 0.1232891, 0.0138823, -0.2530920, + -0.5047831, 0.4859887, 0.7161727, 0.0695486}, std::vector{5}, std::vector{5})})}, {34, SlaterTypeAtom( @@ -1695,57 +1907,76 @@ static const std::map k99l_neutral{ 1.411000, 0.897613}, std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1}, - std::vector>{ - {0.0116221, 0.0444538, -0.0185939, 0.0054869}, - {-0.0210440, -0.0512570, 0.0217226, -0.0064574}, - {-0.9787411, -0.3916991, 0.1564411, -0.0461073}, - {0.0252435, 0.1049385, -0.0392985, 0.0105428}, - {-0.0666383, 0.8671612, -0.4567798, 0.1407371}, - {0.0299996, 0.0972875, -0.3055537, 0.1126788}, - {0.0120725, -0.0629209, 0.2383658, -0.0101153}, - {-0.0170254, 0.1028540, 0.8959612, -0.1833988}, - {0.0009320, -0.0107288, 0.1561662, -0.6121357}, - {0.0000644, 0.0011542, -0.0044467, 0.5140505}, - {-0.0001040, -0.0009378, 0.0042356, 0.7311799}, - {0.0000687, 0.0005024, -0.0019600, 0.0642519}}, + std::vector{ + 0.0116221, -0.0210440, -0.9787411, 0.0252435, -0.0666383, + 0.0299996, 0.0120725, -0.0170254, 0.0009320, 0.0000644, + -0.0001040, 0.0000687, -0.0064723, -0.0144032, 0.3393958, + 0.4351493, 0.3162317, 0.0221612, -0.0069670, 0.0019448, + 0.0006140, -0.0006687, -0.0000971, 0.0015379, 0.0064220, + 0.1590899, 0.3528155, 0.4300900, 0.1600225, 0.0063665, + -0.0000598, 0.0444538, -0.0512570, -0.3916991, 0.1049385, + 0.8671612, 0.0972875, -0.0629209, 0.1028540, -0.0107288, + 0.0011542, -0.0009378, 0.0005024, -0.0039597, -0.0086921, + 0.1630156, 0.2015918, 0.3039687, -0.6238082, -0.4717771, + -0.1636869, 0.0038219, -0.0066164, 0.0003477, -0.0185939, + 0.0217226, 0.1564411, -0.0392985, -0.4567798, -0.3055537, + 0.2383658, 0.8959612, 0.1561662, -0.0044467, 0.0042356, + -0.0019600, -0.0010594, -0.0023336, 0.0412546, 0.0496825, + 0.0849833, -0.2107925, -0.0982097, -0.2430954, -0.5070019, + 1.5097405, 0.1154106, 0.0054869, -0.0064574, -0.0461073, + 0.0105428, 0.1407371, 0.1126788, -0.0101153, -0.1833988, + -0.6121357, 0.5140505, 0.7311799, 0.0642519}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{52.491766, 42.761369, 25.120026, 19.850208, 14.194446, 6.300767, 5.743780, 4.284076, - 1.319656, - 1.131217, - 0.897613}, + 1.319656, 1.131217, 0.897613}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0064723, -0.0039597, -0.0010594}, - {-0.0144032, -0.0086921, -0.0023336}, - {0.3393958, 0.1630156, 0.0412546}, - {0.4351493, 0.2015918, 0.0496825}, - {0.3162317, 0.3039687, 0.0849833}, - {0.0221612, -0.6238082, -0.2107925}, - {-0.0069670, -0.4717771, -0.0982097}, - {0.0019448, -0.1636869, -0.2430954}, - {0.0006140, 0.0038219, -0.5070019}, - {-0.0006687, -0.0066164, 1.5097405}, - {-0.0000971, 0.0003477, 0.1154106}}, + std::vector{ + 0.0116221, -0.0210440, -0.9787411, 0.0252435, -0.0666383, + 0.0299996, 0.0120725, -0.0170254, 0.0009320, 0.0000644, + -0.0001040, 0.0000687, -0.0064723, -0.0144032, 0.3393958, + 0.4351493, 0.3162317, 0.0221612, -0.0069670, 0.0019448, + 0.0006140, -0.0006687, -0.0000971, 0.0015379, 0.0064220, + 0.1590899, 0.3528155, 0.4300900, 0.1600225, 0.0063665, + -0.0000598, 0.0444538, -0.0512570, -0.3916991, 0.1049385, + 0.8671612, 0.0972875, -0.0629209, 0.1028540, -0.0107288, + 0.0011542, -0.0009378, 0.0005024, -0.0039597, -0.0086921, + 0.1630156, 0.2015918, 0.3039687, -0.6238082, -0.4717771, + -0.1636869, 0.0038219, -0.0066164, 0.0003477, -0.0185939, + 0.0217226, 0.1564411, -0.0392985, -0.4567798, -0.3055537, + 0.2383658, 0.8959612, 0.1561662, -0.0044467, 0.0042356, + -0.0019600, -0.0010594, -0.0023336, 0.0412546, 0.0496825, + 0.0849833, -0.2107925, -0.0982097, -0.2430954, -0.5070019, + 1.5097405, 0.1154106, 0.0054869, -0.0064574, -0.0461073, + 0.0105428, 0.1407371, 0.1126788, -0.0101153, -0.1833988, + -0.6121357, 0.5140505, 0.7311799, 0.0642519}, std::vector{3, 3, 3}, std::vector{3, 3, 1}), SlaterTypeAtomicShell( 2, - std::vector{31.897983, 24.931347, - 10.860020, 7.194093, 4.709428, 3.150997, - 1.826977, - 0.897613}, + std::vector{31.897983, 24.931347, 10.860020, 7.194093, + 4.709428, 3.150997, 1.826977, 0.897613}, std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0015379}, - {0.0064220}, - {0.1590899}, - {0.3528155}, - {0.4300900}, - {0.1600225}, - {0.0063665}, - {-0.0000598}}, + std::vector{ + 0.0116221, -0.0210440, -0.9787411, 0.0252435, -0.0666383, + 0.0299996, 0.0120725, -0.0170254, 0.0009320, 0.0000644, + -0.0001040, 0.0000687, -0.0064723, -0.0144032, 0.3393958, + 0.4351493, 0.3162317, 0.0221612, -0.0069670, 0.0019448, + 0.0006140, -0.0006687, -0.0000971, 0.0015379, 0.0064220, + 0.1590899, 0.3528155, 0.4300900, 0.1600225, 0.0063665, + -0.0000598, 0.0444538, -0.0512570, -0.3916991, 0.1049385, + 0.8671612, 0.0972875, -0.0629209, 0.1028540, -0.0107288, + 0.0011542, -0.0009378, 0.0005024, -0.0039597, -0.0086921, + 0.1630156, 0.2015918, 0.3039687, -0.6238082, -0.4717771, + -0.1636869, 0.0038219, -0.0066164, 0.0003477, -0.0185939, + 0.0217226, 0.1564411, -0.0392985, -0.4567798, -0.3055537, + 0.2383658, 0.8959612, 0.1561662, -0.0044467, 0.0042356, + -0.0019600, -0.0010594, -0.0023336, 0.0412546, 0.0496825, + 0.0849833, -0.2107925, -0.0982097, -0.2430954, -0.5070019, + 1.5097405, 0.1154106, 0.0054869, -0.0064574, -0.0461073, + 0.0105428, 0.1407371, 0.1126788, -0.0101153, -0.1833988, + -0.6121357, 0.5140505, 0.7311799, 0.0642519}, std::vector{5}, std::vector{5})})}, {35, SlaterTypeAtom( @@ -1766,57 +1997,76 @@ static const std::map k99l_neutral{ 1.496008, 0.956123}, std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1}, - std::vector>{ - {0.0132508, 0.0450195, -0.0189118, 0.0058177}, - {-0.0219336, -0.0507053, 0.0216413, -0.0067230}, - {-0.9789724, -0.3924497, 0.1581023, -0.0486811}, - {0.0253791, 0.1059948, -0.0388122, 0.0105546}, - {-0.0670808, 0.8246160, -0.4284223, 0.1395496}, - {0.0289285, 0.1376069, -0.3156266, 0.1221182}, - {0.0102296, -0.0663372, 0.3531964, -0.0316647}, - {-0.0146305, 0.1110553, 0.6962321, -0.0508543}, - {0.0008038, -0.0121144, 0.2248232, -0.7490550}, - {0.0000833, 0.0007303, -0.0022267, 0.6210919}, - {-0.0001113, -0.0006410, 0.0032532, 0.6569533}, - {0.0000698, 0.0003342, -0.0014231, 0.0420710}}, + std::vector{ + 0.0132508, -0.0219336, -0.9789724, 0.0253791, -0.0670808, + 0.0289285, 0.0102296, -0.0146305, 0.0008038, 0.0000833, + -0.0001113, 0.0000698, -0.0063355, -0.0138313, 0.3363151, + 0.4266203, 0.3220530, 0.0256818, -0.0057859, 0.0017227, + 0.0005547, -0.0006631, -0.0000497, 0.0015744, 0.0065093, + 0.1729358, 0.3589234, 0.4257609, 0.1382342, 0.0047765, + -0.0000021, 0.0450195, -0.0507053, -0.3924497, 0.1059948, + 0.8246160, 0.1376069, -0.0663372, 0.1110553, -0.0121144, + 0.0007303, -0.0006410, 0.0003342, -0.0039510, -0.0085171, + 0.1634189, 0.1987104, 0.3063350, -0.4905817, -0.5755623, + -0.1975788, 0.0055771, -0.0096331, 0.0002427, -0.0189118, + 0.0216413, 0.1581023, -0.0388122, -0.4284223, -0.3156266, + 0.3531964, 0.6962321, 0.2248232, -0.0022267, 0.0032532, + -0.0014231, -0.0011454, -0.0024762, 0.0445753, 0.0526007, + 0.0930826, -0.1864795, -0.1379073, -0.2798173, -0.5058575, + 1.5077209, 0.1395336, 0.0058177, -0.0067230, -0.0486811, + 0.0105546, 0.1395496, 0.1221182, -0.0316647, -0.0508543, + -0.7490550, 0.6210919, 0.6569533, 0.0420710}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{53.964914, 44.074427, 25.967586, 20.612559, 14.804998, 7.130435, 6.280038, 4.641256, - 1.483284, - 1.265163, - 0.956123}, + 1.483284, 1.265163, 0.956123}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0063355, -0.0039510, -0.0011454}, - {-0.0138313, -0.0085171, -0.0024762}, - {0.3363151, 0.1634189, 0.0445753}, - {0.4266203, 0.1987104, 0.0526007}, - {0.3220530, 0.3063350, 0.0930826}, - {0.0256818, -0.4905817, -0.1864795}, - {-0.0057859, -0.5755623, -0.1379073}, - {0.0017227, -0.1975788, -0.2798173}, - {0.0005547, 0.0055771, -0.5058575}, - {-0.0006631, -0.0096331, 1.5077209}, - {-0.0000497, 0.0002427, 0.1395336}}, + std::vector{ + 0.0132508, -0.0219336, -0.9789724, 0.0253791, -0.0670808, + 0.0289285, 0.0102296, -0.0146305, 0.0008038, 0.0000833, + -0.0001113, 0.0000698, -0.0063355, -0.0138313, 0.3363151, + 0.4266203, 0.3220530, 0.0256818, -0.0057859, 0.0017227, + 0.0005547, -0.0006631, -0.0000497, 0.0015744, 0.0065093, + 0.1729358, 0.3589234, 0.4257609, 0.1382342, 0.0047765, + -0.0000021, 0.0450195, -0.0507053, -0.3924497, 0.1059948, + 0.8246160, 0.1376069, -0.0663372, 0.1110553, -0.0121144, + 0.0007303, -0.0006410, 0.0003342, -0.0039510, -0.0085171, + 0.1634189, 0.1987104, 0.3063350, -0.4905817, -0.5755623, + -0.1975788, 0.0055771, -0.0096331, 0.0002427, -0.0189118, + 0.0216413, 0.1581023, -0.0388122, -0.4284223, -0.3156266, + 0.3531964, 0.6962321, 0.2248232, -0.0022267, 0.0032532, + -0.0014231, -0.0011454, -0.0024762, 0.0445753, 0.0526007, + 0.0930826, -0.1864795, -0.1379073, -0.2798173, -0.5058575, + 1.5077209, 0.1395336, 0.0058177, -0.0067230, -0.0486811, + 0.0105546, 0.1395496, 0.1221182, -0.0316647, -0.0508543, + -0.7490550, 0.6210919, 0.6569533, 0.0420710}, std::vector{3, 3, 3}, std::vector{3, 3, 2}), SlaterTypeAtomicShell( 2, - std::vector{32.846999, 25.721481, - 11.166998, 7.375640, 4.935945, 3.345405, - 1.916340, - 0.956123}, + std::vector{32.846999, 25.721481, 11.166998, 7.375640, + 4.935945, 3.345405, 1.916340, 0.956123}, std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0015744}, - {0.0065093}, - {0.1729358}, - {0.3589234}, - {0.4257609}, - {0.1382342}, - {0.0047765}, - {-0.0000021}}, + std::vector{ + 0.0132508, -0.0219336, -0.9789724, 0.0253791, -0.0670808, + 0.0289285, 0.0102296, -0.0146305, 0.0008038, 0.0000833, + -0.0001113, 0.0000698, -0.0063355, -0.0138313, 0.3363151, + 0.4266203, 0.3220530, 0.0256818, -0.0057859, 0.0017227, + 0.0005547, -0.0006631, -0.0000497, 0.0015744, 0.0065093, + 0.1729358, 0.3589234, 0.4257609, 0.1382342, 0.0047765, + -0.0000021, 0.0450195, -0.0507053, -0.3924497, 0.1059948, + 0.8246160, 0.1376069, -0.0663372, 0.1110553, -0.0121144, + 0.0007303, -0.0006410, 0.0003342, -0.0039510, -0.0085171, + 0.1634189, 0.1987104, 0.3063350, -0.4905817, -0.5755623, + -0.1975788, 0.0055771, -0.0096331, 0.0002427, -0.0189118, + 0.0216413, 0.1581023, -0.0388122, -0.4284223, -0.3156266, + 0.3531964, 0.6962321, 0.2248232, -0.0022267, 0.0032532, + -0.0014231, -0.0011454, -0.0024762, 0.0445753, 0.0526007, + 0.0930826, -0.1864795, -0.1379073, -0.2798173, -0.5058575, + 1.5077209, 0.1395336, 0.0058177, -0.0067230, -0.0486811, + 0.0105546, 0.1395496, 0.1221182, -0.0316647, -0.0508543, + -0.7490550, 0.6210919, 0.6569533, 0.0420710}, std::vector{5}, std::vector{5})})}, {36, SlaterTypeAtom( @@ -1837,57 +2087,76 @@ static const std::map k99l_neutral{ 1.592153, 1.023901}, std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1}, - std::vector>{ - {0.0148759, 0.0439991, -0.0185648, 0.0059175}, - {-0.0234416, -0.0508013, 0.0218088, -0.0070282}, - {-0.9783877, -0.3906898, 0.1586820, -0.0507087}, - {0.0259097, 0.1062937, -0.0384550, 0.0106434}, - {-0.0689468, 0.7865245, -0.4023743, 0.1369390}, - {0.0291144, 0.1733641, -0.3230848, 0.1300108}, - {0.0095501, -0.0684596, 0.4573148, -0.0513369}, - {-0.0137021, 0.1177337, 0.4908703, 0.0963564}, - {0.0006363, -0.0134150, 0.3098497, -0.9038936}, - {0.0001085, 0.0005485, -0.0005023, 0.6794236}, - {-0.0001339, -0.0005428, 0.0025103, 0.6213645}, - {0.0000824, 0.0002903, -0.0010443, 0.0338756}}, + std::vector{ + 0.0148759, -0.0234416, -0.9783877, 0.0259097, -0.0689468, + 0.0291144, 0.0095501, -0.0137021, 0.0006363, 0.0001085, + -0.0001339, 0.0000824, -0.0062132, -0.0133944, 0.3355068, + 0.4219443, 0.3213774, 0.0286895, -0.0034907, 0.0012162, + 0.0003760, -0.0004632, -0.0000170, 0.0015784, 0.0064515, + 0.1841738, 0.3761312, 0.4160275, 0.1139990, 0.0039681, + 0.0000090, 0.0439991, -0.0508013, -0.3906898, 0.1062937, + 0.7865245, 0.1733641, -0.0684596, 0.1177337, -0.0134150, + 0.0005485, -0.0005428, 0.0002903, -0.0039511, -0.0084081, + 0.1656088, 0.1992198, 0.3102247, -0.3970577, -0.6549448, + -0.2207516, 0.0056800, -0.0090577, 0.0004744, -0.0185648, + 0.0218088, 0.1586820, -0.0384550, -0.4023743, -0.3230848, + 0.4573148, 0.4908703, 0.3098497, -0.0005023, 0.0025103, + -0.0010443, -0.0012127, -0.0025837, 0.0478133, 0.0558041, + 0.1007406, -0.1665597, -0.1758964, -0.3108946, -0.5032745, + 1.5227627, 0.1439485, 0.0059175, -0.0070282, -0.0507087, + 0.0106434, 0.1369390, 0.1300108, -0.0513369, 0.0963564, + -0.9038936, 0.6794236, 0.6213645, 0.0338756}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{55.423460, 45.348388, 26.746410, 21.299661, 15.365217, 8.075067, 6.762676, 4.956675, - 1.641161, - 1.395473, - 1.023901}, + 1.641161, 1.395473, 1.023901}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0062132, -0.0039511, -0.0012127}, - {-0.0133944, -0.0084081, -0.0025837}, - {0.3355068, 0.1656088, 0.0478133}, - {0.4219443, 0.1992198, 0.0558041}, - {0.3213774, 0.3102247, 0.1007406}, - {0.0286895, -0.3970577, -0.1665597}, - {-0.0034907, -0.6549448, -0.1758964}, - {0.0012162, -0.2207516, -0.3108946}, - {0.0003760, 0.0056800, -0.5032745}, - {-0.0004632, -0.0090577, 1.5227627}, - {-0.0000170, 0.0004744, 0.1439485}}, + std::vector{ + 0.0148759, -0.0234416, -0.9783877, 0.0259097, -0.0689468, + 0.0291144, 0.0095501, -0.0137021, 0.0006363, 0.0001085, + -0.0001339, 0.0000824, -0.0062132, -0.0133944, 0.3355068, + 0.4219443, 0.3213774, 0.0286895, -0.0034907, 0.0012162, + 0.0003760, -0.0004632, -0.0000170, 0.0015784, 0.0064515, + 0.1841738, 0.3761312, 0.4160275, 0.1139990, 0.0039681, + 0.0000090, 0.0439991, -0.0508013, -0.3906898, 0.1062937, + 0.7865245, 0.1733641, -0.0684596, 0.1177337, -0.0134150, + 0.0005485, -0.0005428, 0.0002903, -0.0039511, -0.0084081, + 0.1656088, 0.1992198, 0.3102247, -0.3970577, -0.6549448, + -0.2207516, 0.0056800, -0.0090577, 0.0004744, -0.0185648, + 0.0218088, 0.1586820, -0.0384550, -0.4023743, -0.3230848, + 0.4573148, 0.4908703, 0.3098497, -0.0005023, 0.0025103, + -0.0010443, -0.0012127, -0.0025837, 0.0478133, 0.0558041, + 0.1007406, -0.1665597, -0.1758964, -0.3108946, -0.5032745, + 1.5227627, 0.1439485, 0.0059175, -0.0070282, -0.0507087, + 0.0106434, 0.1369390, 0.1300108, -0.0513369, 0.0963564, + -0.9038936, 0.6794236, 0.6213645, 0.0338756}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, - std::vector{33.868162, 26.569736, - 11.514091, 7.536640, 5.124374, 3.510570, - 2.025551, - 1.023901}, + std::vector{33.868162, 26.569736, 11.514091, 7.536640, + 5.124374, 3.510570, 2.025551, 1.023901}, std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{ - {0.0015784}, - {0.0064515}, - {0.1841738}, - {0.3761312}, - {0.4160275}, - {0.1139990}, - {0.0039681}, - {0.0000090}}, + std::vector{ + 0.0148759, -0.0234416, -0.9783877, 0.0259097, -0.0689468, + 0.0291144, 0.0095501, -0.0137021, 0.0006363, 0.0001085, + -0.0001339, 0.0000824, -0.0062132, -0.0133944, 0.3355068, + 0.4219443, 0.3213774, 0.0286895, -0.0034907, 0.0012162, + 0.0003760, -0.0004632, -0.0000170, 0.0015784, 0.0064515, + 0.1841738, 0.3761312, 0.4160275, 0.1139990, 0.0039681, + 0.0000090, 0.0439991, -0.0508013, -0.3906898, 0.1062937, + 0.7865245, 0.1733641, -0.0684596, 0.1177337, -0.0134150, + 0.0005485, -0.0005428, 0.0002903, -0.0039511, -0.0084081, + 0.1656088, 0.1992198, 0.3102247, -0.3970577, -0.6549448, + -0.2207516, 0.0056800, -0.0090577, 0.0004744, -0.0185648, + 0.0218088, 0.1586820, -0.0384550, -0.4023743, -0.3230848, + 0.4573148, 0.4908703, 0.3098497, -0.0005023, 0.0025103, + -0.0010443, -0.0012127, -0.0025837, 0.0478133, 0.0558041, + 0.1007406, -0.1665597, -0.1758964, -0.3108946, -0.5032745, + 1.5227627, 0.1439485, 0.0059175, -0.0070282, -0.0507087, + 0.0106434, 0.1369390, 0.1300108, -0.0513369, 0.0963564, + -0.9038936, 0.6794236, 0.6213645, 0.0338756}, std::vector{5}, std::vector{5})})}, {37, SlaterTypeAtom( @@ -1909,23 +2178,30 @@ static const std::map k99l_neutral{ 1.544223, 1.011039, 0.525141, 0.525102}, std::vector{1, 3, 1, 4, 2, 3, 4, 4, 2, 2, 2, 2, 2, 3}, - std::vector>{ - {-0.0142902, 0.0475276, -0.0202379, 0.0068127, -0.0014356}, - {0.0216673, -0.0502724, 0.0217619, -0.0073618, 0.0015052}, - {0.9805321, -0.3976681, 0.1630787, -0.0550419, 0.0115905}, - {-0.0240895, 0.1068233, -0.0391489, 0.0118970, -0.0028838}, - {0.0647545, 0.8075864, -0.4356763, 0.1579985, -0.0332553}, - {-0.0266718, 0.1603309, -0.3381059, 0.1422714, -0.0294429}, - {-0.0043941, -0.0370828, 0.1086089, -0.0495287, 0.0140940}, - {-0.0024274, -0.0257528, -0.1943080, -0.1250338, - 0.0345714}, - {0.0089300, 0.0887017, 1.3331631, -0.7458905, 0.1632246}, - {-0.0001051, 0.0000388, -0.0023556, 1.1888711, -0.2985853}, - {0.0001022, -0.0002100, 0.0039761, 0.1410895, 0.0036943}, - {-0.0000457, 0.0001280, -0.0016422, -0.0015651, - -0.3644020}, - {0.0000215, -0.0000690, 0.0007290, 0.0001535, 1.2376598}, - {-0.0000103, 0.0000339, -0.0003476, 0.0003460, 0.0344657}}, + std::vector{ + -0.0142902, 0.0216673, 0.9805321, -0.0240895, 0.0647545, + -0.0266718, -0.0043941, -0.0024274, 0.0089300, -0.0001051, + 0.0001022, -0.0000457, 0.0000215, -0.0000103, -0.0048819, + -0.0111043, 0.3350514, 0.4123617, 0.3165616, 0.0365816, + -0.0009949, 0.0006207, 0.0000967, -0.0001351, -0.0000017, + 0.0014099, 0.0061088, 0.1911086, 0.4082720, 0.4103741, + 0.0783208, 0.0005687, -0.0000269, 0.0475276, -0.0502724, + -0.3976681, 0.1068233, 0.8075864, 0.1603309, -0.0370828, + -0.0257528, 0.0887017, 0.0000388, -0.0002100, 0.0001280, + -0.0000690, 0.0000339, -0.0033211, -0.0074303, 0.1692676, + 0.1983483, 0.3170480, -0.3207522, -0.7038279, -0.2609028, + 0.0049228, -0.0076509, -0.0000070, -0.0202379, 0.0217619, + 0.1630787, -0.0391489, -0.4356763, -0.3381059, 0.1086089, + -0.1943080, 1.3331631, -0.0023556, 0.0039761, -0.0016422, + 0.0007290, -0.0003476, -0.0011752, -0.0026368, 0.0549054, + 0.0618273, 0.1180470, -0.1598011, -0.2124898, -0.3598097, + -0.5908893, 1.7572623, 0.0024732, 0.0068127, -0.0073618, + -0.0550419, 0.0118970, 0.1579985, 0.1422714, -0.0495287, + -0.1250338, -0.7458905, 1.1888711, 0.1410895, -0.0015651, + 0.0001535, 0.0003460, -0.0014356, 0.0015052, 0.0115905, + -0.0028838, -0.0332553, -0.0294429, 0.0140940, 0.0345714, + 0.1632246, -0.2985853, 0.0036943, -0.3644020, 1.2376598, + 0.0344657}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -1934,32 +2210,60 @@ static const std::map k99l_neutral{ 15.955742, 9.305393, 7.290585, 5.311460, 1.664002, 1.475167, 0.525102}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0048819, -0.0033211, -0.0011752}, - {-0.0111043, -0.0074303, -0.0026368}, - {0.3350514, 0.1692676, 0.0549054}, - {0.4123617, 0.1983483, 0.0618273}, - {0.3165616, 0.3170480, 0.1180470}, - {0.0365816, -0.3207522, -0.1598011}, - {-0.0009949, -0.7038279, -0.2124898}, - {0.0006207, -0.2609028, -0.3598097}, - {0.0000967, 0.0049228, -0.5908893}, - {-0.0001351, -0.0076509, 1.7572623}, - {-0.0000017, -0.0000070, 0.0024732}}, + std::vector{ + -0.0142902, 0.0216673, 0.9805321, -0.0240895, 0.0647545, + -0.0266718, -0.0043941, -0.0024274, 0.0089300, -0.0001051, + 0.0001022, -0.0000457, 0.0000215, -0.0000103, -0.0048819, + -0.0111043, 0.3350514, 0.4123617, 0.3165616, 0.0365816, + -0.0009949, 0.0006207, 0.0000967, -0.0001351, -0.0000017, + 0.0014099, 0.0061088, 0.1911086, 0.4082720, 0.4103741, + 0.0783208, 0.0005687, -0.0000269, 0.0475276, -0.0502724, + -0.3976681, 0.1068233, 0.8075864, 0.1603309, -0.0370828, + -0.0257528, 0.0887017, 0.0000388, -0.0002100, 0.0001280, + -0.0000690, 0.0000339, -0.0033211, -0.0074303, 0.1692676, + 0.1983483, 0.3170480, -0.3207522, -0.7038279, -0.2609028, + 0.0049228, -0.0076509, -0.0000070, -0.0202379, 0.0217619, + 0.1630787, -0.0391489, -0.4356763, -0.3381059, 0.1086089, + -0.1943080, 1.3331631, -0.0023556, 0.0039761, -0.0016422, + 0.0007290, -0.0003476, -0.0011752, -0.0026368, 0.0549054, + 0.0618273, 0.1180470, -0.1598011, -0.2124898, -0.3598097, + -0.5908893, 1.7572623, 0.0024732, 0.0068127, -0.0073618, + -0.0550419, 0.0118970, 0.1579985, 0.1422714, -0.0495287, + -0.1250338, -0.7458905, 1.1888711, 0.1410895, -0.0015651, + 0.0001535, 0.0003460, -0.0014356, 0.0015052, 0.0115905, + -0.0028838, -0.0332553, -0.0294429, 0.0140940, 0.0345714, + 0.1632246, -0.2985853, 0.0036943, -0.3644020, 1.2376598, + 0.0344657}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{35.762583, 27.863840, 11.927910, 7.697962, 5.232765, 3.513352, 1.532313, 0.525102}, std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0014099}, - {0.0061088}, - {0.1911086}, - {0.4082720}, - {0.4103741}, - {0.0783208}, - {0.0005687}, - {-0.0000269}}, + std::vector{ + -0.0142902, 0.0216673, 0.9805321, -0.0240895, 0.0647545, + -0.0266718, -0.0043941, -0.0024274, 0.0089300, -0.0001051, + 0.0001022, -0.0000457, 0.0000215, -0.0000103, -0.0048819, + -0.0111043, 0.3350514, 0.4123617, 0.3165616, 0.0365816, + -0.0009949, 0.0006207, 0.0000967, -0.0001351, -0.0000017, + 0.0014099, 0.0061088, 0.1911086, 0.4082720, 0.4103741, + 0.0783208, 0.0005687, -0.0000269, 0.0475276, -0.0502724, + -0.3976681, 0.1068233, 0.8075864, 0.1603309, -0.0370828, + -0.0257528, 0.0887017, 0.0000388, -0.0002100, 0.0001280, + -0.0000690, 0.0000339, -0.0033211, -0.0074303, 0.1692676, + 0.1983483, 0.3170480, -0.3207522, -0.7038279, -0.2609028, + 0.0049228, -0.0076509, -0.0000070, -0.0202379, 0.0217619, + 0.1630787, -0.0391489, -0.4356763, -0.3381059, 0.1086089, + -0.1943080, 1.3331631, -0.0023556, 0.0039761, -0.0016422, + 0.0007290, -0.0003476, -0.0011752, -0.0026368, 0.0549054, + 0.0618273, 0.1180470, -0.1598011, -0.2124898, -0.3598097, + -0.5908893, 1.7572623, 0.0024732, 0.0068127, -0.0073618, + -0.0550419, 0.0118970, 0.1579985, 0.1422714, -0.0495287, + -0.1250338, -0.7458905, 1.1888711, 0.1410895, -0.0015651, + 0.0001535, 0.0003460, -0.0014356, 0.0015052, 0.0115905, + -0.0028838, -0.0332553, -0.0294429, 0.0140940, 0.0345714, + 0.1632246, -0.2985853, 0.0036943, -0.3644020, 1.2376598, + 0.0344657}, std::vector{5}, std::vector{5})})}, {38, SlaterTypeAtom( @@ -1981,24 +2285,30 @@ static const std::map k99l_neutral{ 2.286303, 1.569080, 0.645727, 0.597422}, std::vector{1, 3, 1, 4, 2, 3, 4, 4, 2, 2, 2, 2, 2, 3}, - std::vector>{ - {-0.0177545, 0.0454456, -0.0193042, 0.0068169, -0.0017508}, - {0.0243267, -0.0485781, 0.0211161, -0.0075286, 0.0019640}, - {0.9789460, -0.3924185, 0.1618734, -0.0574662, 0.0148069}, - {-0.0267645, 0.1069584, -0.0368655, 0.0111915, -0.0025055}, - {0.0722193, 0.7269210, -0.3930822, 0.1494970, -0.0395888}, - {-0.0286976, 0.2349714, -0.3618884, 0.1587752, -0.0435787}, - {-0.0039470, -0.0369796, 0.2088815, -0.0741743, 0.0155664}, - {-0.0016704, -0.0236862, -0.0521231, -0.1367121, - 0.0624252}, - {0.0084713, 0.0963446, 1.0964473, -0.5162326, 0.1793129}, - {-0.0006574, -0.0034411, 0.0018149, -0.3280181, 0.0246532}, - {0.0000630, 0.0000634, 0.0038400, 1.3829402, -0.2713697}, - {-0.0000224, -0.0000410, -0.0005635, 0.0537518, - -0.4127011}, - {0.0000044, 0.0000070, 0.0001016, -0.0011331, 1.1372676}, - {-0.0000021, -0.0000033, -0.0000466, 0.0004443, - 0.0845943}}, + std::vector{ + -0.0177545, 0.0243267, 0.9789460, -0.0267645, 0.0722193, + -0.0286976, -0.0039470, -0.0016704, 0.0084713, -0.0006574, + 0.0000630, -0.0000224, 0.0000044, -0.0000021, -0.0052361, + -0.0114863, 0.3326967, 0.4104599, 0.3159546, 0.0409869, + -0.0002693, 0.0004197, 0.0000605, -0.0000878, -0.0000010, + 0.0014453, 0.0060802, 0.1996775, 0.4315563, 0.3845347, + 0.0670549, 0.0003473, -0.0000335, 0.0454456, -0.0485781, + -0.3924185, 0.1069584, 0.7269210, 0.2349714, -0.0369796, + -0.0236862, 0.0963446, -0.0034411, 0.0000634, -0.0000410, + 0.0000070, -0.0000033, -0.0036550, -0.0079301, 0.1721273, + 0.2006975, 0.3265554, -0.3092982, -0.7401578, -0.2459051, + 0.0038000, -0.0059260, -0.0000245, -0.0193042, 0.0211161, + 0.1618734, -0.0368655, -0.3930822, -0.3618884, 0.2088815, + -0.0521231, 1.0964473, 0.0018149, 0.0038400, -0.0005635, + 0.0001016, -0.0000466, -0.0013384, -0.0028904, 0.0598089, + 0.0680591, 0.1293009, -0.1659193, -0.2553096, -0.3975636, + -0.8360604, 2.0197647, 0.0023142, 0.0068169, -0.0075286, + -0.0574662, 0.0111915, 0.1494970, 0.1587752, -0.0741743, + -0.1367121, -0.5162326, -0.3280181, 1.3829402, 0.0537518, + -0.0011331, 0.0004443, -0.0017508, 0.0019640, 0.0148069, + -0.0025055, -0.0395888, -0.0435787, 0.0155664, 0.0624252, + 0.1793129, 0.0246532, -0.2713697, -0.4127011, 1.1372676, + 0.0845943}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2007,32 +2317,60 @@ static const std::map k99l_neutral{ 16.507289, 9.969782, 7.589743, 5.520342, 1.729602, 1.558351, 0.597422}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0052361, -0.0036550, -0.0013384}, - {-0.0114863, -0.0079301, -0.0028904}, - {0.3326967, 0.1721273, 0.0598089}, - {0.4104599, 0.2006975, 0.0680591}, - {0.3159546, 0.3265554, 0.1293009}, - {0.0409869, -0.3092982, -0.1659193}, - {-0.0002693, -0.7401578, -0.2553096}, - {0.0004197, -0.2459051, -0.3975636}, - {0.0000605, 0.0038000, -0.8360604}, - {-0.0000878, -0.0059260, 2.0197647}, - {-0.0000010, -0.0000245, 0.0023142}}, + std::vector{ + -0.0177545, 0.0243267, 0.9789460, -0.0267645, 0.0722193, + -0.0286976, -0.0039470, -0.0016704, 0.0084713, -0.0006574, + 0.0000630, -0.0000224, 0.0000044, -0.0000021, -0.0052361, + -0.0114863, 0.3326967, 0.4104599, 0.3159546, 0.0409869, + -0.0002693, 0.0004197, 0.0000605, -0.0000878, -0.0000010, + 0.0014453, 0.0060802, 0.1996775, 0.4315563, 0.3845347, + 0.0670549, 0.0003473, -0.0000335, 0.0454456, -0.0485781, + -0.3924185, 0.1069584, 0.7269210, 0.2349714, -0.0369796, + -0.0236862, 0.0963446, -0.0034411, 0.0000634, -0.0000410, + 0.0000070, -0.0000033, -0.0036550, -0.0079301, 0.1721273, + 0.2006975, 0.3265554, -0.3092982, -0.7401578, -0.2459051, + 0.0038000, -0.0059260, -0.0000245, -0.0193042, 0.0211161, + 0.1618734, -0.0368655, -0.3930822, -0.3618884, 0.2088815, + -0.0521231, 1.0964473, 0.0018149, 0.0038400, -0.0005635, + 0.0001016, -0.0000466, -0.0013384, -0.0028904, 0.0598089, + 0.0680591, 0.1293009, -0.1659193, -0.2553096, -0.3975636, + -0.8360604, 2.0197647, 0.0023142, 0.0068169, -0.0075286, + -0.0574662, 0.0111915, 0.1494970, 0.1587752, -0.0741743, + -0.1367121, -0.5162326, -0.3280181, 1.3829402, 0.0537518, + -0.0011331, 0.0004443, -0.0017508, 0.0019640, 0.0148069, + -0.0025055, -0.0395888, -0.0435787, 0.0155664, 0.0624252, + 0.1793129, 0.0246532, -0.2713697, -0.4127011, 1.1372676, + 0.0845943}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{36.575295, 28.607388, 12.288934, 7.865863, 5.425616, 3.736432, 1.567766, 0.597422}, std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0014453}, - {0.0060802}, - {0.1996775}, - {0.4315563}, - {0.3845347}, - {0.0670549}, - {0.0003473}, - {-0.0000335}}, + std::vector{ + -0.0177545, 0.0243267, 0.9789460, -0.0267645, 0.0722193, + -0.0286976, -0.0039470, -0.0016704, 0.0084713, -0.0006574, + 0.0000630, -0.0000224, 0.0000044, -0.0000021, -0.0052361, + -0.0114863, 0.3326967, 0.4104599, 0.3159546, 0.0409869, + -0.0002693, 0.0004197, 0.0000605, -0.0000878, -0.0000010, + 0.0014453, 0.0060802, 0.1996775, 0.4315563, 0.3845347, + 0.0670549, 0.0003473, -0.0000335, 0.0454456, -0.0485781, + -0.3924185, 0.1069584, 0.7269210, 0.2349714, -0.0369796, + -0.0236862, 0.0963446, -0.0034411, 0.0000634, -0.0000410, + 0.0000070, -0.0000033, -0.0036550, -0.0079301, 0.1721273, + 0.2006975, 0.3265554, -0.3092982, -0.7401578, -0.2459051, + 0.0038000, -0.0059260, -0.0000245, -0.0193042, 0.0211161, + 0.1618734, -0.0368655, -0.3930822, -0.3618884, 0.2088815, + -0.0521231, 1.0964473, 0.0018149, 0.0038400, -0.0005635, + 0.0001016, -0.0000466, -0.0013384, -0.0028904, 0.0598089, + 0.0680591, 0.1293009, -0.1659193, -0.2553096, -0.3975636, + -0.8360604, 2.0197647, 0.0023142, 0.0068169, -0.0075286, + -0.0574662, 0.0111915, 0.1494970, 0.1587752, -0.0741743, + -0.1367121, -0.5162326, -0.3280181, 1.3829402, 0.0537518, + -0.0011331, 0.0004443, -0.0017508, 0.0019640, 0.0148069, + -0.0025055, -0.0395888, -0.0435787, 0.0155664, 0.0624252, + 0.1793129, 0.0246532, -0.2713697, -0.4127011, 1.1372676, + 0.0845943}, std::vector{5}, std::vector{5})})}, {39, SlaterTypeAtom( @@ -2054,24 +2392,32 @@ static const std::map k99l_neutral{ 2.487865, 1.782123, 0.696713, 0.626327}, std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 3}, - std::vector>{ - {-0.0188791, 0.0453698, -0.0193666, 0.0070679, -0.0018682}, - {0.0248794, -0.0479545, 0.0209557, -0.0077182, 0.0020667}, - {0.9788154, -0.3922181, 0.1630000, -0.0598562, 0.0158731}, - {-0.0273292, 0.1072635, -0.0370227, 0.0116053, -0.0027249}, - {-0.0299991, 0.2467641, -0.3653089, 0.1661307, -0.0467830}, - {0.0747949, 0.7115893, -0.3870696, 0.1528031, -0.0416298}, - {-0.0037693, -0.0382805, 0.2406295, -0.0893118, 0.0201208}, - {-0.0016007, -0.0242245, -0.0298301, -0.1670977, - 0.0726767}, - {0.0081482, 0.1010985, 1.0419102, -0.5332397, 0.1845392}, - {-0.0005983, -0.0041977, 0.0032733, -0.3651423, 0.0391904}, - {0.0000820, 0.0003139, 0.0041410, 1.4197921, -0.2630202}, - {-0.0000271, -0.0001298, -0.0005236, 0.0917744, - -0.4392445}, - {0.0000033, 0.0000160, 0.0000687, -0.0004815, 1.1174216}, - {-0.0000015, -0.0000072, -0.0000299, 0.0002070, - 0.0943850}}, + std::vector{ + -0.0188791, 0.0248794, 0.9788154, -0.0273292, -0.0299991, + 0.0747949, -0.0037693, -0.0016007, 0.0081482, -0.0005983, + 0.0000820, -0.0000271, 0.0000033, -0.0000015, -0.0066340, + -0.0134569, 0.3241549, 0.4042563, 0.3246994, 0.0499760, + -0.0002788, 0.0004417, 0.0000805, -0.0001196, -0.0000015, + 0.0009670, 0.0049518, 0.1870176, 0.0116097, 0.5443438, + 0.2038900, 0.1435513, 0.0039834, -0.0008202, 0.0003846, + -0.0001036, 0.0453698, -0.0479545, -0.3922181, 0.1072635, + 0.2467641, 0.7115893, -0.0382805, -0.0242245, 0.1010985, + -0.0041977, 0.0003139, -0.0001298, 0.0000160, -0.0000072, + -0.0044378, -0.0089414, 0.1684998, 0.1977728, 0.3242036, + -0.2691898, -0.7553278, -0.2580804, 0.0032600, -0.0053319, + 0.0000100, -0.0002091, -0.0010717, -0.0473405, -0.0193085, + -0.0930002, -0.0980748, 0.0071179, 0.2950860, 0.4826028, + 0.3356767, 0.0166744, -0.0193666, 0.0209557, 0.1630000, + -0.0370227, -0.3653089, -0.3870696, 0.2406295, -0.0298301, + 1.0419102, 0.0032733, 0.0041410, -0.0005236, 0.0000687, + -0.0000299, -0.0017263, -0.0034703, 0.0619773, 0.0705726, + 0.1366654, -0.1630263, -0.2723236, -0.4426046, -0.9067918, + 2.1182057, 0.0019785, 0.0070679, -0.0077182, -0.0598562, + 0.0116053, 0.1661307, 0.1528031, -0.0893118, -0.1670977, + -0.5332397, -0.3651423, 1.4197921, 0.0917744, -0.0004815, + 0.0002070, -0.0018682, 0.0020667, 0.0158731, -0.0027249, + -0.0467830, -0.0416298, 0.0201208, 0.0726767, 0.1845392, + 0.0391904, -0.2630202, -0.4392445, 1.1174216, 0.0943850}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2080,18 +2426,32 @@ static const std::map k99l_neutral{ 17.192929, 10.613393, 7.969468, 5.813073, 1.867462, 1.678620, 0.626327}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0066340, -0.0044378, -0.0017263}, - {-0.0134569, -0.0089414, -0.0034703}, - {0.3241549, 0.1684998, 0.0619773}, - {0.4042563, 0.1977728, 0.0705726}, - {0.3246994, 0.3242036, 0.1366654}, - {0.0499760, -0.2691898, -0.1630263}, - {-0.0002788, -0.7553278, -0.2723236}, - {0.0004417, -0.2580804, -0.4426046}, - {0.0000805, 0.0032600, -0.9067918}, - {-0.0001196, -0.0053319, 2.1182057}, - {-0.0000015, 0.0000100, 0.0019785}}, + std::vector{ + -0.0188791, 0.0248794, 0.9788154, -0.0273292, -0.0299991, + 0.0747949, -0.0037693, -0.0016007, 0.0081482, -0.0005983, + 0.0000820, -0.0000271, 0.0000033, -0.0000015, -0.0066340, + -0.0134569, 0.3241549, 0.4042563, 0.3246994, 0.0499760, + -0.0002788, 0.0004417, 0.0000805, -0.0001196, -0.0000015, + 0.0009670, 0.0049518, 0.1870176, 0.0116097, 0.5443438, + 0.2038900, 0.1435513, 0.0039834, -0.0008202, 0.0003846, + -0.0001036, 0.0453698, -0.0479545, -0.3922181, 0.1072635, + 0.2467641, 0.7115893, -0.0382805, -0.0242245, 0.1010985, + -0.0041977, 0.0003139, -0.0001298, 0.0000160, -0.0000072, + -0.0044378, -0.0089414, 0.1684998, 0.1977728, 0.3242036, + -0.2691898, -0.7553278, -0.2580804, 0.0032600, -0.0053319, + 0.0000100, -0.0002091, -0.0010717, -0.0473405, -0.0193085, + -0.0930002, -0.0980748, 0.0071179, 0.2950860, 0.4826028, + 0.3356767, 0.0166744, -0.0193666, 0.0209557, 0.1630000, + -0.0370227, -0.3653089, -0.3870696, 0.2406295, -0.0298301, + 1.0419102, 0.0032733, 0.0041410, -0.0005236, 0.0000687, + -0.0000299, -0.0017263, -0.0034703, 0.0619773, 0.0705726, + 0.1366654, -0.1630263, -0.2723236, -0.4426046, -0.9067918, + 2.1182057, 0.0019785, 0.0070679, -0.0077182, -0.0598562, + 0.0116053, 0.1661307, 0.1528031, -0.0893118, -0.1670977, + -0.5332397, -0.3651423, 1.4197921, 0.0917744, -0.0004815, + 0.0002070, -0.0018682, 0.0020667, 0.0158731, -0.0027249, + -0.0467830, -0.0416298, 0.0201208, 0.0726767, 0.1845392, + 0.0391904, -0.2630202, -0.4392445, 1.1174216, 0.0943850}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2099,17 +2459,32 @@ static const std::map k99l_neutral{ 8.178911, 6.740759, 4.532441, 2.474758, 1.534569, 0.951074, 0.626327}, std::vector{3, 4, 3, 4, 3, 4, 3, 3, 3, 3, 3}, - std::vector>{{0.0009670, -0.0002091}, - {0.0049518, -0.0010717}, - {0.1870176, -0.0473405}, - {0.0116097, -0.0193085}, - {0.5443438, -0.0930002}, - {0.2038900, -0.0980748}, - {0.1435513, 0.0071179}, - {0.0039834, 0.2950860}, - {-0.0008202, 0.4826028}, - {0.0003846, 0.3356767}, - {-0.0001036, 0.0166744}}, + std::vector{ + -0.0188791, 0.0248794, 0.9788154, -0.0273292, -0.0299991, + 0.0747949, -0.0037693, -0.0016007, 0.0081482, -0.0005983, + 0.0000820, -0.0000271, 0.0000033, -0.0000015, -0.0066340, + -0.0134569, 0.3241549, 0.4042563, 0.3246994, 0.0499760, + -0.0002788, 0.0004417, 0.0000805, -0.0001196, -0.0000015, + 0.0009670, 0.0049518, 0.1870176, 0.0116097, 0.5443438, + 0.2038900, 0.1435513, 0.0039834, -0.0008202, 0.0003846, + -0.0001036, 0.0453698, -0.0479545, -0.3922181, 0.1072635, + 0.2467641, 0.7115893, -0.0382805, -0.0242245, 0.1010985, + -0.0041977, 0.0003139, -0.0001298, 0.0000160, -0.0000072, + -0.0044378, -0.0089414, 0.1684998, 0.1977728, 0.3242036, + -0.2691898, -0.7553278, -0.2580804, 0.0032600, -0.0053319, + 0.0000100, -0.0002091, -0.0010717, -0.0473405, -0.0193085, + -0.0930002, -0.0980748, 0.0071179, 0.2950860, 0.4826028, + 0.3356767, 0.0166744, -0.0193666, 0.0209557, 0.1630000, + -0.0370227, -0.3653089, -0.3870696, 0.2406295, -0.0298301, + 1.0419102, 0.0032733, 0.0041410, -0.0005236, 0.0000687, + -0.0000299, -0.0017263, -0.0034703, 0.0619773, 0.0705726, + 0.1366654, -0.1630263, -0.2723236, -0.4426046, -0.9067918, + 2.1182057, 0.0019785, 0.0070679, -0.0077182, -0.0598562, + 0.0116053, 0.1661307, 0.1528031, -0.0893118, -0.1670977, + -0.5332397, -0.3651423, 1.4197921, 0.0917744, -0.0004815, + 0.0002070, -0.0018682, 0.0020667, 0.0158731, -0.0027249, + -0.0467830, -0.0416298, 0.0201208, 0.0726767, 0.1845392, + 0.0391904, -0.2630202, -0.4392445, 1.1174216, 0.0943850}, std::vector{5, 1}, std::vector{5, 0})})}, {40, SlaterTypeAtom( @@ -2131,25 +2506,32 @@ static const std::map k99l_neutral{ 2.661086, 1.940158, 0.730087, 0.643883}, std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 3}, - std::vector>{ - {-0.0200934, 0.0451571, -0.0193800, 0.0072585, -0.0019166}, - {0.0255938, -0.0474142, 0.0208376, -0.0078637, 0.0021032}, - {0.9785096, -0.3916837, 0.1639511, -0.0618098, 0.0163762}, - {-0.0282160, 0.1080504, -0.0375782, 0.0122299, -0.0028827}, - {-0.0300996, 0.2710428, -0.3774636, 0.1755691, -0.0493803}, - {0.0766117, 0.6865250, -0.3754797, 0.1525955, -0.0415791}, - {-0.0038354, -0.0379529, 0.2634943, -0.1023089, 0.0231827}, - {-0.0016429, -0.0251887, -0.0546856, -0.1785952, - 0.0778035}, - {0.0086180, 0.1054057, 1.0569892, -0.5801306, 0.2025866}, - {-0.0009570, -0.0079323, -0.0150192, -0.3511833, - 0.0285603}, - {0.0001423, 0.0008655, 0.0058579, 1.4278307, -0.2589845}, - {-0.0000464, -0.0003133, -0.0008924, 0.1234594, - -0.4372861}, - {0.0000045, 0.0000312, 0.0000901, -0.0002587, 1.0982977}, - {-0.0000020, -0.0000140, -0.0000387, 0.0001264, - 0.1000195}}, + std::vector{ + -0.0200934, 0.0255938, 0.9785096, -0.0282160, -0.0300996, + 0.0766117, -0.0038354, -0.0016429, 0.0086180, -0.0009570, + 0.0001423, -0.0000464, 0.0000045, -0.0000020, -0.0087377, + -0.0164355, 0.3174449, 0.3978674, 0.3281361, 0.0633748, + 0.0003157, 0.0002935, 0.0000553, -0.0000931, -0.0000001, + 0.0009114, 0.0048085, 0.1898195, 0.0069596, 0.5779562, + 0.1954391, 0.1162553, 0.0030268, -0.0006565, 0.0003234, + -0.0000648, 0.0451571, -0.0474142, -0.3916837, 0.1080504, + 0.2710428, 0.6865250, -0.0379529, -0.0251887, 0.1054057, + -0.0079323, 0.0008655, -0.0003133, 0.0000312, -0.0000140, + -0.0057480, -0.0107973, 0.1676956, 0.1957775, 0.3259147, + -0.2362467, -0.7669762, -0.2724428, 0.0036571, -0.0061078, + 0.0000090, -0.0002287, -0.0012234, -0.0514088, -0.0137274, + -0.1299196, -0.1192217, 0.0397585, 0.3846543, 0.4816006, + 0.2414336, 0.0043192, -0.0193800, 0.0208376, 0.1639511, + -0.0375782, -0.3774636, -0.3754797, 0.2634943, -0.0546856, + 1.0569892, -0.0150192, 0.0058579, -0.0008924, 0.0000901, + -0.0000387, -0.0023582, -0.0044263, 0.0650633, 0.0732587, + 0.1459484, -0.1616033, -0.2856684, -0.4814032, -0.8960979, + 2.1353732, 0.0019542, 0.0072585, -0.0078637, -0.0618098, + 0.0122299, 0.1755691, 0.1525955, -0.1023089, -0.1785952, + -0.5801306, -0.3511833, 1.4278307, 0.1234594, -0.0002587, + 0.0001264, -0.0019166, 0.0021032, 0.0163762, -0.0028827, + -0.0493803, -0.0415791, 0.0231827, 0.0778035, 0.2025866, + 0.0285603, -0.2589845, -0.4372861, 1.0982977, 0.1000195}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2158,18 +2540,32 @@ static const std::map k99l_neutral{ 17.884138, 11.439539, 8.353774, 6.122179, 2.017179, 1.812481, 0.643883}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0087377, -0.0057480, -0.0023582}, - {-0.0164355, -0.0107973, -0.0044263}, - {0.3174449, 0.1676956, 0.0650633}, - {0.3978674, 0.1957775, 0.0732587}, - {0.3281361, 0.3259147, 0.1459484}, - {0.0633748, -0.2362467, -0.1616033}, - {0.0003157, -0.7669762, -0.2856684}, - {0.0002935, -0.2724428, -0.4814032}, - {0.0000553, 0.0036571, -0.8960979}, - {-0.0000931, -0.0061078, 2.1353732}, - {-0.0000001, 0.0000090, 0.0019542}}, + std::vector{ + -0.0200934, 0.0255938, 0.9785096, -0.0282160, -0.0300996, + 0.0766117, -0.0038354, -0.0016429, 0.0086180, -0.0009570, + 0.0001423, -0.0000464, 0.0000045, -0.0000020, -0.0087377, + -0.0164355, 0.3174449, 0.3978674, 0.3281361, 0.0633748, + 0.0003157, 0.0002935, 0.0000553, -0.0000931, -0.0000001, + 0.0009114, 0.0048085, 0.1898195, 0.0069596, 0.5779562, + 0.1954391, 0.1162553, 0.0030268, -0.0006565, 0.0003234, + -0.0000648, 0.0451571, -0.0474142, -0.3916837, 0.1080504, + 0.2710428, 0.6865250, -0.0379529, -0.0251887, 0.1054057, + -0.0079323, 0.0008655, -0.0003133, 0.0000312, -0.0000140, + -0.0057480, -0.0107973, 0.1676956, 0.1957775, 0.3259147, + -0.2362467, -0.7669762, -0.2724428, 0.0036571, -0.0061078, + 0.0000090, -0.0002287, -0.0012234, -0.0514088, -0.0137274, + -0.1299196, -0.1192217, 0.0397585, 0.3846543, 0.4816006, + 0.2414336, 0.0043192, -0.0193800, 0.0208376, 0.1639511, + -0.0375782, -0.3774636, -0.3754797, 0.2634943, -0.0546856, + 1.0569892, -0.0150192, 0.0058579, -0.0008924, 0.0000901, + -0.0000387, -0.0023582, -0.0044263, 0.0650633, 0.0732587, + 0.1459484, -0.1616033, -0.2856684, -0.4814032, -0.8960979, + 2.1353732, 0.0019542, 0.0072585, -0.0078637, -0.0618098, + 0.0122299, 0.1755691, 0.1525955, -0.1023089, -0.1785952, + -0.5801306, -0.3511833, 1.4278307, 0.1234594, -0.0002587, + 0.0001264, -0.0019166, 0.0021032, 0.0163762, -0.0028827, + -0.0493803, -0.0415791, 0.0231827, 0.0778035, 0.2025866, + 0.0285603, -0.2589845, -0.4372861, 1.0982977, 0.1000195}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2177,17 +2573,32 @@ static const std::map k99l_neutral{ 8.374347, 6.870380, 4.690315, 2.537352, 1.602841, 1.043033, 0.643884}, std::vector{3, 4, 3, 4, 3, 4, 3, 3, 3, 3, 3}, - std::vector>{{0.0009114, -0.0002287}, - {0.0048085, -0.0012234}, - {0.1898195, -0.0514088}, - {0.0069596, -0.0137274}, - {0.5779562, -0.1299196}, - {0.1954391, -0.1192217}, - {0.1162553, 0.0397585}, - {0.0030268, 0.3846543}, - {-0.0006565, 0.4816006}, - {0.0003234, 0.2414336}, - {-0.0000648, 0.0043192}}, + std::vector{ + -0.0200934, 0.0255938, 0.9785096, -0.0282160, -0.0300996, + 0.0766117, -0.0038354, -0.0016429, 0.0086180, -0.0009570, + 0.0001423, -0.0000464, 0.0000045, -0.0000020, -0.0087377, + -0.0164355, 0.3174449, 0.3978674, 0.3281361, 0.0633748, + 0.0003157, 0.0002935, 0.0000553, -0.0000931, -0.0000001, + 0.0009114, 0.0048085, 0.1898195, 0.0069596, 0.5779562, + 0.1954391, 0.1162553, 0.0030268, -0.0006565, 0.0003234, + -0.0000648, 0.0451571, -0.0474142, -0.3916837, 0.1080504, + 0.2710428, 0.6865250, -0.0379529, -0.0251887, 0.1054057, + -0.0079323, 0.0008655, -0.0003133, 0.0000312, -0.0000140, + -0.0057480, -0.0107973, 0.1676956, 0.1957775, 0.3259147, + -0.2362467, -0.7669762, -0.2724428, 0.0036571, -0.0061078, + 0.0000090, -0.0002287, -0.0012234, -0.0514088, -0.0137274, + -0.1299196, -0.1192217, 0.0397585, 0.3846543, 0.4816006, + 0.2414336, 0.0043192, -0.0193800, 0.0208376, 0.1639511, + -0.0375782, -0.3774636, -0.3754797, 0.2634943, -0.0546856, + 1.0569892, -0.0150192, 0.0058579, -0.0008924, 0.0000901, + -0.0000387, -0.0023582, -0.0044263, 0.0650633, 0.0732587, + 0.1459484, -0.1616033, -0.2856684, -0.4814032, -0.8960979, + 2.1353732, 0.0019542, 0.0072585, -0.0078637, -0.0618098, + 0.0122299, 0.1755691, 0.1525955, -0.1023089, -0.1785952, + -0.5801306, -0.3511833, 1.4278307, 0.1234594, -0.0002587, + 0.0001264, -0.0019166, 0.0021032, 0.0163762, -0.0028827, + -0.0493803, -0.0415791, 0.0231827, 0.0778035, 0.2025866, + 0.0285603, -0.2589845, -0.4372861, 1.0982977, 0.1000195}, std::vector{5, 2}, std::vector{5, 0})})}, {41, SlaterTypeAtom( @@ -2209,25 +2620,32 @@ static const std::map k99l_neutral{ 0.740290, 0.656651}, std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 3}, - std::vector>{ - {-0.0207875, 0.0455627, -0.0196595, 0.0074814, -0.0019209}, - {0.0257242, -0.0470486, 0.0207850, -0.0079572, 0.0020618}, - {0.9788028, -0.3925830, 0.1654445, -0.0633958, 0.0163216}, - {-0.0282611, 0.1083254, -0.0379852, 0.0126932, -0.0030020}, - {-0.0300606, 0.2805837, -0.3826565, 0.1809874, -0.0489758}, - {0.0769261, 0.6753090, -0.3711814, 0.1544191, -0.0406997}, - {-0.0038361, -0.0410331, 0.2815037, -0.1235122, 0.0299072}, - {-0.0016970, -0.0268361, -0.0644218, -0.2264745, - 0.0843253}, - {0.0084896, 0.1100242, 1.0496388, -0.6930958, 0.2138689}, - {-0.0008054, -0.0068085, -0.0176980, -0.1515771, - 0.0093458}, - {0.0001100, 0.0006478, 0.0056489, 1.4016765, -0.3456983}, - {-0.0000300, -0.0002029, -0.0005838, 0.1174194, - -0.3368801}, - {0.0000039, 0.0000222, 0.0000622, -0.0058731, 1.1020828}, - {-0.0000017, -0.0000126, -0.0000399, -0.0000076, - 0.0845055}}, + std::vector{ + -0.0207875, 0.0257242, 0.9788028, -0.0282611, -0.0300606, + 0.0769261, -0.0038361, -0.0016970, 0.0084896, -0.0008054, + 0.0001100, -0.0000300, 0.0000039, -0.0000017, -0.0095873, + -0.0172981, 0.3115825, 0.3837879, 0.3185574, 0.0914658, + 0.0011490, 0.0001244, 0.0000384, -0.0000804, 0.0000002, + 0.0009259, 0.0046595, 0.1845676, 0.0117910, 0.6092961, + 0.2100029, 0.0698855, 0.0011129, 0.0000262, 0.0000696, + -0.0000116, 0.0455627, -0.0470486, -0.3925830, 0.1083254, + 0.2805837, 0.6753090, -0.0410331, -0.0268361, 0.1100242, + -0.0068085, 0.0006478, -0.0002029, 0.0000222, -0.0000126, + -0.0064429, -0.0116229, 0.1684661, 0.1909675, 0.3236150, + -0.1993589, -0.7640055, -0.3019044, 0.0053615, -0.0089047, + -0.0000132, -0.0002370, -0.0012064, -0.0480327, -0.0108282, + -0.1478087, -0.1227696, 0.0663925, 0.4007115, 0.4558844, + 0.2598285, 0.0058349, -0.0196595, 0.0207850, 0.1654445, + -0.0379852, -0.3826565, -0.3711814, 0.2815037, -0.0644218, + 1.0496388, -0.0176980, 0.0056489, -0.0005838, 0.0000622, + -0.0000399, -0.0028775, -0.0052050, 0.0697544, 0.0749692, + 0.1577560, -0.1638871, -0.2818878, -0.5174511, -0.8453690, + 2.1048178, 0.0019857, 0.0074814, -0.0079572, -0.0633958, + 0.0126932, 0.1809874, 0.1544191, -0.1235122, -0.2264745, + -0.6930958, -0.1515771, 1.4016765, 0.1174194, -0.0058731, + -0.0000076, -0.0019209, 0.0020618, 0.0163216, -0.0030020, + -0.0489758, -0.0406997, 0.0299072, 0.0843253, 0.2138689, + 0.0093458, -0.3456983, -0.3368801, 1.1020828, 0.0845055}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -2236,18 +2654,32 @@ static const std::map k99l_neutral{ 18.624521, 12.519467, 8.779237, 6.486416, 2.181603, 1.942735, 0.656651}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0095873, -0.0064429, -0.0028775}, - {-0.0172981, -0.0116229, -0.0052050}, - {0.3115825, 0.1684661, 0.0697544}, - {0.3837879, 0.1909675, 0.0749692}, - {0.3185574, 0.3236150, 0.1577560}, - {0.0914658, -0.1993589, -0.1638871}, - {0.0011490, -0.7640055, -0.2818878}, - {0.0001244, -0.3019044, -0.5174511}, - {0.0000384, 0.0053615, -0.8453690}, - {-0.0000804, -0.0089047, 2.1048178}, - {0.0000002, -0.0000132, 0.0019857}}, + std::vector{ + -0.0207875, 0.0257242, 0.9788028, -0.0282611, -0.0300606, + 0.0769261, -0.0038361, -0.0016970, 0.0084896, -0.0008054, + 0.0001100, -0.0000300, 0.0000039, -0.0000017, -0.0095873, + -0.0172981, 0.3115825, 0.3837879, 0.3185574, 0.0914658, + 0.0011490, 0.0001244, 0.0000384, -0.0000804, 0.0000002, + 0.0009259, 0.0046595, 0.1845676, 0.0117910, 0.6092961, + 0.2100029, 0.0698855, 0.0011129, 0.0000262, 0.0000696, + -0.0000116, 0.0455627, -0.0470486, -0.3925830, 0.1083254, + 0.2805837, 0.6753090, -0.0410331, -0.0268361, 0.1100242, + -0.0068085, 0.0006478, -0.0002029, 0.0000222, -0.0000126, + -0.0064429, -0.0116229, 0.1684661, 0.1909675, 0.3236150, + -0.1993589, -0.7640055, -0.3019044, 0.0053615, -0.0089047, + -0.0000132, -0.0002370, -0.0012064, -0.0480327, -0.0108282, + -0.1478087, -0.1227696, 0.0663925, 0.4007115, 0.4558844, + 0.2598285, 0.0058349, -0.0196595, 0.0207850, 0.1654445, + -0.0379852, -0.3826565, -0.3711814, 0.2815037, -0.0644218, + 1.0496388, -0.0176980, 0.0056489, -0.0005838, 0.0000622, + -0.0000399, -0.0028775, -0.0052050, 0.0697544, 0.0749692, + 0.1577560, -0.1638871, -0.2818878, -0.5174511, -0.8453690, + 2.1048178, 0.0019857, 0.0074814, -0.0079572, -0.0633958, + 0.0126932, 0.1809874, 0.1544191, -0.1235122, -0.2264745, + -0.6930958, -0.1515771, 1.4016765, 0.1174194, -0.0058731, + -0.0000076, -0.0019209, 0.0020618, 0.0163216, -0.0030020, + -0.0489758, -0.0406997, 0.0299072, 0.0843253, 0.2138689, + 0.0093458, -0.3456983, -0.3368801, 1.1020828, 0.0845055}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2255,17 +2687,32 @@ static const std::map k99l_neutral{ 8.606973, 6.975387, 4.590202, 2.663261, 1.622145, 1.012512, 0.656651}, std::vector{3, 4, 3, 4, 3, 4, 3, 3, 3, 3, 3}, - std::vector>{{0.0009259, -0.0002370}, - {0.0046595, -0.0012064}, - {0.1845676, -0.0480327}, - {0.0117910, -0.0108282}, - {0.6092961, -0.1478087}, - {0.2100029, -0.1227696}, - {0.0698855, 0.0663925}, - {0.0011129, 0.4007115}, - {0.0000262, 0.4558844}, - {0.0000696, 0.2598285}, - {-0.0000116, 0.0058349}}, + std::vector{ + -0.0207875, 0.0257242, 0.9788028, -0.0282611, -0.0300606, + 0.0769261, -0.0038361, -0.0016970, 0.0084896, -0.0008054, + 0.0001100, -0.0000300, 0.0000039, -0.0000017, -0.0095873, + -0.0172981, 0.3115825, 0.3837879, 0.3185574, 0.0914658, + 0.0011490, 0.0001244, 0.0000384, -0.0000804, 0.0000002, + 0.0009259, 0.0046595, 0.1845676, 0.0117910, 0.6092961, + 0.2100029, 0.0698855, 0.0011129, 0.0000262, 0.0000696, + -0.0000116, 0.0455627, -0.0470486, -0.3925830, 0.1083254, + 0.2805837, 0.6753090, -0.0410331, -0.0268361, 0.1100242, + -0.0068085, 0.0006478, -0.0002029, 0.0000222, -0.0000126, + -0.0064429, -0.0116229, 0.1684661, 0.1909675, 0.3236150, + -0.1993589, -0.7640055, -0.3019044, 0.0053615, -0.0089047, + -0.0000132, -0.0002370, -0.0012064, -0.0480327, -0.0108282, + -0.1478087, -0.1227696, 0.0663925, 0.4007115, 0.4558844, + 0.2598285, 0.0058349, -0.0196595, 0.0207850, 0.1654445, + -0.0379852, -0.3826565, -0.3711814, 0.2815037, -0.0644218, + 1.0496388, -0.0176980, 0.0056489, -0.0005838, 0.0000622, + -0.0000399, -0.0028775, -0.0052050, 0.0697544, 0.0749692, + 0.1577560, -0.1638871, -0.2818878, -0.5174511, -0.8453690, + 2.1048178, 0.0019857, 0.0074814, -0.0079572, -0.0633958, + 0.0126932, 0.1809874, 0.1544191, -0.1235122, -0.2264745, + -0.6930958, -0.1515771, 1.4016765, 0.1174194, -0.0058731, + -0.0000076, -0.0019209, 0.0020618, 0.0163216, -0.0030020, + -0.0489758, -0.0406997, 0.0299072, 0.0843253, 0.2138689, + 0.0093458, -0.3456983, -0.3368801, 1.1020828, 0.0845055}, std::vector{5, 4}, std::vector{5, 0})})}, {42, SlaterTypeAtom( @@ -2287,25 +2734,32 @@ static const std::map k99l_neutral{ 0.766969, 0.667426}, std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 3}, - std::vector>{ - {-0.0215607, 0.0455870, -0.0197491, 0.0076467, -0.0019463}, - {0.0259515, -0.0464268, 0.0206067, -0.0080211, 0.0020747}, - {0.9787856, -0.3926623, 0.1665049, -0.0649656, 0.0166004}, - {-0.0285316, 0.1078837, -0.0378021, 0.0128633, -0.0028652}, - {-0.0308321, 0.2926818, -0.3864484, 0.1859491, -0.0506314}, - {0.0784890, 0.6598986, -0.3646561, 0.1546092, -0.0407134}, - {-0.0037055, -0.0427041, 0.3122055, -0.1343980, 0.0305835}, - {-0.0014479, -0.0252897, -0.0286266, -0.2460812, - 0.0933510}, - {0.0085161, 0.1181144, 0.9712118, -0.6113319, 0.2025343}, - {-0.0011190, -0.0113283, -0.0014743, -0.2268674, - 0.0205952}, - {0.0000728, 0.0005304, 0.0042619, 1.3814335, -0.3400054}, - {-0.0000201, -0.0001898, -0.0000973, 0.1491612, - -0.3285032}, - {0.0000019, 0.0000139, 0.0000020, -0.0057063, 1.0755090}, - {-0.0000008, -0.0000101, -0.0000090, -0.0002989, - 0.0968801}}, + std::vector{ + -0.0215607, 0.0259515, 0.9787856, -0.0285316, -0.0308321, + 0.0784890, -0.0037055, -0.0014479, 0.0085161, -0.0011190, + 0.0000728, -0.0000201, 0.0000019, -0.0000008, -0.0063586, + -0.0129245, 0.2871732, 0.3570015, 0.3400397, 0.1139194, + -0.0001065, 0.0005742, 0.0001843, -0.0002866, -0.0000029, + 0.0008596, 0.0044399, 0.0047783, 0.1969213, 0.6297033, + 0.1950172, 0.0548687, 0.0004897, 0.0001432, -0.0000627, + 0.0000124, 0.0455870, -0.0464268, -0.3926623, 0.1078837, + 0.2926818, 0.6598986, -0.0427041, -0.0252897, 0.1181144, + -0.0113283, 0.0005304, -0.0001898, 0.0000139, -0.0000101, + -0.0042897, -0.0087687, 0.1502529, 0.1695017, 0.3047416, + -0.1282251, -0.7567888, -0.3264058, 0.0069826, -0.0114316, + -0.0000264, -0.0002537, -0.0013349, 0.0051453, -0.0649623, + -0.1740255, -0.1314272, 0.0936650, 0.4339458, 0.4488221, + 0.2219144, 0.0029497, -0.0197491, 0.0206067, 0.1665049, + -0.0378021, -0.3864484, -0.3646561, 0.3122055, -0.0286266, + 0.9712118, -0.0014743, 0.0042619, -0.0000973, 0.0000020, + -0.0000090, -0.0020197, -0.0041490, 0.0639549, 0.0674084, + 0.1527488, -0.1384363, -0.2776544, -0.5533700, -0.8546911, + 2.1284585, 0.0017645, 0.0076467, -0.0080211, -0.0649656, + 0.0128633, 0.1859491, 0.1546092, -0.1343980, -0.2460812, + -0.6113319, -0.2268674, 1.3814335, 0.1491612, -0.0057063, + -0.0002989, -0.0019463, 0.0020747, 0.0166004, -0.0028652, + -0.0506314, -0.0407134, 0.0305835, 0.0933510, 0.2025343, + 0.0205952, -0.3400054, -0.3285032, 1.0755090, 0.0968801}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -2314,18 +2768,32 @@ static const std::map k99l_neutral{ 19.618106, 13.014445, 9.180252, 6.831291, 2.310849, 2.054575, 0.667426}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0063586, -0.0042897, -0.0020197}, - {-0.0129245, -0.0087687, -0.0041490}, - {0.2871732, 0.1502529, 0.0639549}, - {0.3570015, 0.1695017, 0.0674084}, - {0.3400397, 0.3047416, 0.1527488}, - {0.1139194, -0.1282251, -0.1384363}, - {-0.0001065, -0.7567888, -0.2776544}, - {0.0005742, -0.3264058, -0.5533700}, - {0.0001843, 0.0069826, -0.8546911}, - {-0.0002866, -0.0114316, 2.1284585}, - {-0.0000029, -0.0000264, 0.0017645}}, + std::vector{ + -0.0215607, 0.0259515, 0.9787856, -0.0285316, -0.0308321, + 0.0784890, -0.0037055, -0.0014479, 0.0085161, -0.0011190, + 0.0000728, -0.0000201, 0.0000019, -0.0000008, -0.0063586, + -0.0129245, 0.2871732, 0.3570015, 0.3400397, 0.1139194, + -0.0001065, 0.0005742, 0.0001843, -0.0002866, -0.0000029, + 0.0008596, 0.0044399, 0.0047783, 0.1969213, 0.6297033, + 0.1950172, 0.0548687, 0.0004897, 0.0001432, -0.0000627, + 0.0000124, 0.0455870, -0.0464268, -0.3926623, 0.1078837, + 0.2926818, 0.6598986, -0.0427041, -0.0252897, 0.1181144, + -0.0113283, 0.0005304, -0.0001898, 0.0000139, -0.0000101, + -0.0042897, -0.0087687, 0.1502529, 0.1695017, 0.3047416, + -0.1282251, -0.7567888, -0.3264058, 0.0069826, -0.0114316, + -0.0000264, -0.0002537, -0.0013349, 0.0051453, -0.0649623, + -0.1740255, -0.1314272, 0.0936650, 0.4339458, 0.4488221, + 0.2219144, 0.0029497, -0.0197491, 0.0206067, 0.1665049, + -0.0378021, -0.3864484, -0.3646561, 0.3122055, -0.0286266, + 0.9712118, -0.0014743, 0.0042619, -0.0000973, 0.0000020, + -0.0000090, -0.0020197, -0.0041490, 0.0639549, 0.0674084, + 0.1527488, -0.1384363, -0.2776544, -0.5533700, -0.8546911, + 2.1284585, 0.0017645, 0.0076467, -0.0080211, -0.0649656, + 0.0128633, 0.1859491, 0.1546092, -0.1343980, -0.2460812, + -0.6113319, -0.2268674, 1.3814335, 0.1491612, -0.0057063, + -0.0002989, -0.0019463, 0.0020747, 0.0166004, -0.0028652, + -0.0506314, -0.0407134, 0.0305835, 0.0933510, 0.2025343, + 0.0205952, -0.3400054, -0.3285032, 1.0755090, 0.0968801}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2333,17 +2801,32 @@ static const std::map k99l_neutral{ 8.794719, 7.132066, 4.695625, 2.791184, 1.721238, 1.089989, 0.667426}, std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3}, - std::vector>{{0.0008596, -0.0002537}, - {0.0044399, -0.0013349}, - {0.0047783, 0.0051453}, - {0.1969213, -0.0649623}, - {0.6297033, -0.1740255}, - {0.1950172, -0.1314272}, - {0.0548687, 0.0936650}, - {0.0004897, 0.4339458}, - {0.0001432, 0.4488221}, - {-0.0000627, 0.2219144}, - {0.0000124, 0.0029497}}, + std::vector{ + -0.0215607, 0.0259515, 0.9787856, -0.0285316, -0.0308321, + 0.0784890, -0.0037055, -0.0014479, 0.0085161, -0.0011190, + 0.0000728, -0.0000201, 0.0000019, -0.0000008, -0.0063586, + -0.0129245, 0.2871732, 0.3570015, 0.3400397, 0.1139194, + -0.0001065, 0.0005742, 0.0001843, -0.0002866, -0.0000029, + 0.0008596, 0.0044399, 0.0047783, 0.1969213, 0.6297033, + 0.1950172, 0.0548687, 0.0004897, 0.0001432, -0.0000627, + 0.0000124, 0.0455870, -0.0464268, -0.3926623, 0.1078837, + 0.2926818, 0.6598986, -0.0427041, -0.0252897, 0.1181144, + -0.0113283, 0.0005304, -0.0001898, 0.0000139, -0.0000101, + -0.0042897, -0.0087687, 0.1502529, 0.1695017, 0.3047416, + -0.1282251, -0.7567888, -0.3264058, 0.0069826, -0.0114316, + -0.0000264, -0.0002537, -0.0013349, 0.0051453, -0.0649623, + -0.1740255, -0.1314272, 0.0936650, 0.4339458, 0.4488221, + 0.2219144, 0.0029497, -0.0197491, 0.0206067, 0.1665049, + -0.0378021, -0.3864484, -0.3646561, 0.3122055, -0.0286266, + 0.9712118, -0.0014743, 0.0042619, -0.0000973, 0.0000020, + -0.0000090, -0.0020197, -0.0041490, 0.0639549, 0.0674084, + 0.1527488, -0.1384363, -0.2776544, -0.5533700, -0.8546911, + 2.1284585, 0.0017645, 0.0076467, -0.0080211, -0.0649656, + 0.0128633, 0.1859491, 0.1546092, -0.1343980, -0.2460812, + -0.6113319, -0.2268674, 1.3814335, 0.1491612, -0.0057063, + -0.0002989, -0.0019463, 0.0020747, 0.0166004, -0.0028652, + -0.0506314, -0.0407134, 0.0305835, 0.0933510, 0.2025343, + 0.0205952, -0.3400054, -0.3285032, 1.0755090, 0.0968801}, std::vector{5, 5}, std::vector{5, 0})})}, {43, SlaterTypeAtom( @@ -2365,23 +2848,32 @@ static const std::map k99l_neutral{ 0.862897, 0.680109}, std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 2}, - std::vector>{ - {-0.0219095, 0.0415437, -0.0179065, 0.0070424, -0.0017797}, - {0.0269516, -0.0445812, 0.0198090, -0.0079018, 0.0020377}, - {0.9754829, -0.3853652, 0.1639985, -0.0652693, 0.0166127}, - {-0.0300293, 0.1009901, -0.0329439, 0.0103547, -0.0020786}, - {-0.0320959, 0.3592739, -0.3972245, 0.1936762, -0.0534145}, - {0.0839449, 0.5749670, -0.3158886, 0.1347856, -0.0360144}, - {-0.0035569, -0.0582885, 0.3800262, -0.1391842, 0.0301671}, - {-0.0007969, -0.0219463, 0.1675627, -0.2709719, 0.1101126}, - {0.0074374, 0.1449735, 0.5712894, -0.1630909, 0.0945927}, - {-0.0004738, -0.0036422, 0.1294286, -0.6793490, 0.1191161}, - {0.0000254, 0.0000299, 0.0043304, 1.4442081, -0.3332448}, - {-0.0000069, -0.0000443, -0.0002813, 0.1216703, - -0.3433390}, - {0.0000008, 0.0000065, 0.0000825, -0.0008762, 0.6036055}, - {-0.0000004, -0.0000038, -0.0000480, 0.0004937, - 0.5643350}}, + std::vector{ + -0.0219095, 0.0269516, 0.9754829, -0.0300293, -0.0320959, + 0.0839449, -0.0035569, -0.0007969, 0.0074374, -0.0004738, + 0.0000254, -0.0000069, 0.0000008, -0.0000004, -0.0074757, + -0.0140336, 0.2820514, 0.3351059, 0.2995358, 0.1766295, + 0.0015497, 0.0001183, 0.0001046, -0.0001818, -0.0000009, + 0.0007022, 0.0038386, 0.0033116, 0.1955376, 0.6302851, + 0.1826545, 0.0660937, 0.0009246, 0.0001187, -0.0000382, + 0.0000065, 0.0415437, -0.0445812, -0.3853652, 0.1009901, + 0.3592739, 0.5749670, -0.0582885, -0.0219463, 0.1449735, + -0.0036422, 0.0000299, -0.0000443, 0.0000065, -0.0000038, + -0.0052891, -0.0099752, 0.1530758, 0.1606575, 0.2919110, + -0.0898887, -0.7672772, -0.3328028, 0.0066631, -0.0111822, + -0.0000173, -0.0002580, -0.0014443, 0.0030540, -0.0681994, + -0.1990100, -0.1444734, 0.0882628, 0.4470187, 0.4725979, + 0.1798436, 0.0010160, -0.0179065, 0.0198090, 0.1639985, + -0.0329439, -0.3972245, -0.3158886, 0.3800262, 0.1675627, + 0.5712894, 0.1294286, 0.0043304, -0.0002813, 0.0000825, + -0.0000480, -0.0027077, -0.0051234, 0.0709520, 0.0689970, + 0.1620222, -0.1394585, -0.2985973, -0.5791179, -0.8629667, + 2.1558945, 0.0016813, 0.0070424, -0.0079018, -0.0652693, + 0.0103547, 0.1936762, 0.1347856, -0.1391842, -0.2709719, + -0.1630909, -0.6793490, 1.4442081, 0.1216703, -0.0008762, + 0.0004937, -0.0017797, 0.0020377, 0.0166127, -0.0020786, + -0.0534145, -0.0360144, 0.0301671, 0.1101126, 0.0945927, + 0.1191161, -0.3332448, -0.3433390, 0.6036055, 0.5643350}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2390,18 +2882,32 @@ static const std::map k99l_neutral{ 20.428471, 14.321864, 9.543653, 7.107659, 2.425902, 2.175861, 0.680109}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0074757, -0.0052891, -0.0027077}, - {-0.0140336, -0.0099752, -0.0051234}, - {0.2820514, 0.1530758, 0.0709520}, - {0.3351059, 0.1606575, 0.0689970}, - {0.2995358, 0.2919110, 0.1620222}, - {0.1766295, -0.0898887, -0.1394585}, - {0.0015497, -0.7672772, -0.2985973}, - {0.0001183, -0.3328028, -0.5791179}, - {0.0001046, 0.0066631, -0.8629667}, - {-0.0001818, -0.0111822, 2.1558945}, - {-0.0000009, -0.0000173, 0.0016813}}, + std::vector{ + -0.0219095, 0.0269516, 0.9754829, -0.0300293, -0.0320959, + 0.0839449, -0.0035569, -0.0007969, 0.0074374, -0.0004738, + 0.0000254, -0.0000069, 0.0000008, -0.0000004, -0.0074757, + -0.0140336, 0.2820514, 0.3351059, 0.2995358, 0.1766295, + 0.0015497, 0.0001183, 0.0001046, -0.0001818, -0.0000009, + 0.0007022, 0.0038386, 0.0033116, 0.1955376, 0.6302851, + 0.1826545, 0.0660937, 0.0009246, 0.0001187, -0.0000382, + 0.0000065, 0.0415437, -0.0445812, -0.3853652, 0.1009901, + 0.3592739, 0.5749670, -0.0582885, -0.0219463, 0.1449735, + -0.0036422, 0.0000299, -0.0000443, 0.0000065, -0.0000038, + -0.0052891, -0.0099752, 0.1530758, 0.1606575, 0.2919110, + -0.0898887, -0.7672772, -0.3328028, 0.0066631, -0.0111822, + -0.0000173, -0.0002580, -0.0014443, 0.0030540, -0.0681994, + -0.1990100, -0.1444734, 0.0882628, 0.4470187, 0.4725979, + 0.1798436, 0.0010160, -0.0179065, 0.0198090, 0.1639985, + -0.0329439, -0.3972245, -0.3158886, 0.3800262, 0.1675627, + 0.5712894, 0.1294286, 0.0043304, -0.0002813, 0.0000825, + -0.0000480, -0.0027077, -0.0051234, 0.0709520, 0.0689970, + 0.1620222, -0.1394585, -0.2985973, -0.5791179, -0.8629667, + 2.1558945, 0.0016813, 0.0070424, -0.0079018, -0.0652693, + 0.0103547, 0.1936762, 0.1347856, -0.1391842, -0.2709719, + -0.1630909, -0.6793490, 1.4442081, 0.1216703, -0.0008762, + 0.0004937, -0.0017797, 0.0020377, 0.0166127, -0.0020786, + -0.0534145, -0.0360144, 0.0301671, 0.1101126, 0.0945927, + 0.1191161, -0.3332448, -0.3433390, 0.6036055, 0.5643350}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2409,17 +2915,32 @@ static const std::map k99l_neutral{ 9.140374, 7.498466, 5.110192, 3.054737, 1.987935, 1.308653, 0.680109}, std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3}, - std::vector>{{0.0007022, -0.0002580}, - {0.0038386, -0.0014443}, - {0.0033116, 0.0030540}, - {0.1955376, -0.0681994}, - {0.6302851, -0.1990100}, - {0.1826545, -0.1444734}, - {0.0660937, 0.0882628}, - {0.0009246, 0.4470187}, - {0.0001187, 0.4725979}, - {-0.0000382, 0.1798436}, - {0.0000065, 0.0010160}}, + std::vector{ + -0.0219095, 0.0269516, 0.9754829, -0.0300293, -0.0320959, + 0.0839449, -0.0035569, -0.0007969, 0.0074374, -0.0004738, + 0.0000254, -0.0000069, 0.0000008, -0.0000004, -0.0074757, + -0.0140336, 0.2820514, 0.3351059, 0.2995358, 0.1766295, + 0.0015497, 0.0001183, 0.0001046, -0.0001818, -0.0000009, + 0.0007022, 0.0038386, 0.0033116, 0.1955376, 0.6302851, + 0.1826545, 0.0660937, 0.0009246, 0.0001187, -0.0000382, + 0.0000065, 0.0415437, -0.0445812, -0.3853652, 0.1009901, + 0.3592739, 0.5749670, -0.0582885, -0.0219463, 0.1449735, + -0.0036422, 0.0000299, -0.0000443, 0.0000065, -0.0000038, + -0.0052891, -0.0099752, 0.1530758, 0.1606575, 0.2919110, + -0.0898887, -0.7672772, -0.3328028, 0.0066631, -0.0111822, + -0.0000173, -0.0002580, -0.0014443, 0.0030540, -0.0681994, + -0.1990100, -0.1444734, 0.0882628, 0.4470187, 0.4725979, + 0.1798436, 0.0010160, -0.0179065, 0.0198090, 0.1639985, + -0.0329439, -0.3972245, -0.3158886, 0.3800262, 0.1675627, + 0.5712894, 0.1294286, 0.0043304, -0.0002813, 0.0000825, + -0.0000480, -0.0027077, -0.0051234, 0.0709520, 0.0689970, + 0.1620222, -0.1394585, -0.2985973, -0.5791179, -0.8629667, + 2.1558945, 0.0016813, 0.0070424, -0.0079018, -0.0652693, + 0.0103547, 0.1936762, 0.1347856, -0.1391842, -0.2709719, + -0.1630909, -0.6793490, 1.4442081, 0.1216703, -0.0008762, + 0.0004937, -0.0017797, 0.0020377, 0.0166127, -0.0020786, + -0.0534145, -0.0360144, 0.0301671, 0.1101126, 0.0945927, + 0.1191161, -0.3332448, -0.3433390, 0.6036055, 0.5643350}, std::vector{5, 5}, std::vector{5, 0})})}, {44, SlaterTypeAtom( @@ -2441,22 +2962,32 @@ static const std::map k99l_neutral{ 0.817674, 0.666974}, std::vector{1, 3, 1, 4, 2, 3, 4, 4, 2, 2, 2, 2, 2, 2}, - std::vector>{ - {0.0232844, 0.0427250, -0.0185471, 0.0073663, -0.0017416}, - {-0.0274222, -0.0443646, 0.0198170, -0.0079812, 0.0019308}, - {-0.9760985, -0.3870782, 0.1657759, -0.0665739, 0.0158502}, - {0.0306301, 0.1033482, -0.0349013, 0.0113269, -0.0021273}, - {-0.0848102, 0.5740429, -0.3173127, 0.1366179, -0.0342669}, - {0.0322299, 0.3630361, -0.4040189, 0.1986110, -0.0513852}, - {0.0037650, -0.0543563, 0.3882453, -0.1406479, 0.0288306}, - {0.0006079, -0.0189611, 0.0943775, -0.2616184, 0.1029374}, - {-0.0089046, 0.1460586, 0.4532919, 0.0937876, 0.0526167}, - {0.0017707, -0.0155637, 0.3080575, -0.9162615, 0.1498782}, - {-0.0000240, 0.0000402, 0.0054792, 1.3957461, -0.3527653}, - {0.0000059, -0.0000458, -0.0004548, 0.1378832, -0.2507132}, - {-0.0000006, 0.0000053, 0.0001380, -0.0006417, 0.5876874}, - {0.0000004, -0.0000074, -0.0000907, -0.0011817, - 0.5402123}}, + std::vector{ + 0.0232844, -0.0274222, -0.9760985, 0.0306301, -0.0848102, + 0.0322299, 0.0037650, 0.0006079, -0.0089046, 0.0017707, + -0.0000240, 0.0000059, -0.0000006, 0.0000004, -0.0050486, + -0.0102848, 0.2701542, 0.2931985, 0.2132710, 0.2983828, + 0.0029538, -0.0002784, 0.0000480, -0.0001129, -0.0000001, + 0.0007669, 0.0041056, 0.1072652, 0.0733546, 0.6346140, + 0.1971960, 0.0680989, 0.0010400, 0.0004065, 0.0000600, + 0.0000119, 0.0427250, -0.0443646, -0.3870782, 0.1033482, + 0.5740429, 0.3630361, -0.0543563, -0.0189611, 0.1460586, + -0.0155637, 0.0000402, -0.0000458, 0.0000053, -0.0000074, + -0.0041061, -0.0083052, 0.1518429, 0.1382257, 0.2520952, + -0.0182836, -0.7586737, -0.3539394, 0.0088514, -0.0145826, + -0.0000295, -0.0002571, -0.0014038, -0.0318848, -0.0289637, + -0.1961167, -0.1545370, 0.1002518, 0.4581675, 0.4503422, + 0.2095372, 0.0029183, -0.0185471, 0.0198170, 0.1657759, + -0.0349013, -0.3173127, -0.4040189, 0.3882453, 0.0943775, + 0.4532919, 0.3080575, 0.0054792, -0.0004548, 0.0001380, + -0.0000907, -0.0024685, -0.0049999, 0.0792914, 0.0646754, + 0.1652811, -0.1378165, -0.2946319, -0.6032269, -0.8681875, + 2.1712717, 0.0015824, 0.0073663, -0.0079812, -0.0665739, + 0.0113269, 0.1366179, 0.1986110, -0.1406479, -0.2616184, + 0.0937876, -0.9162615, 1.3957461, 0.1378832, -0.0006417, + -0.0011817, -0.0017416, 0.0019308, 0.0158502, -0.0021273, + -0.0342669, -0.0513852, 0.0288306, 0.1029374, 0.0526167, + 0.1498782, -0.3527653, -0.2507132, 0.5876874, 0.5402123}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -2465,18 +2996,32 @@ static const std::map k99l_neutral{ 21.389947, 15.693563, 9.931706, 7.447787, 2.569516, 2.280173, 0.666974}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0050486, -0.0041061, -0.0024685}, - {-0.0102848, -0.0083052, -0.0049999}, - {0.2701542, 0.1518429, 0.0792914}, - {0.2931985, 0.1382257, 0.0646754}, - {0.2132710, 0.2520952, 0.1652811}, - {0.2983828, -0.0182836, -0.1378165}, - {0.0029538, -0.7586737, -0.2946319}, - {-0.0002784, -0.3539394, -0.6032269}, - {0.0000480, 0.0088514, -0.8681875}, - {-0.0001129, -0.0145826, 2.1712717}, - {-0.0000001, -0.0000295, 0.0015824}}, + std::vector{ + 0.0232844, -0.0274222, -0.9760985, 0.0306301, -0.0848102, + 0.0322299, 0.0037650, 0.0006079, -0.0089046, 0.0017707, + -0.0000240, 0.0000059, -0.0000006, 0.0000004, -0.0050486, + -0.0102848, 0.2701542, 0.2931985, 0.2132710, 0.2983828, + 0.0029538, -0.0002784, 0.0000480, -0.0001129, -0.0000001, + 0.0007669, 0.0041056, 0.1072652, 0.0733546, 0.6346140, + 0.1971960, 0.0680989, 0.0010400, 0.0004065, 0.0000600, + 0.0000119, 0.0427250, -0.0443646, -0.3870782, 0.1033482, + 0.5740429, 0.3630361, -0.0543563, -0.0189611, 0.1460586, + -0.0155637, 0.0000402, -0.0000458, 0.0000053, -0.0000074, + -0.0041061, -0.0083052, 0.1518429, 0.1382257, 0.2520952, + -0.0182836, -0.7586737, -0.3539394, 0.0088514, -0.0145826, + -0.0000295, -0.0002571, -0.0014038, -0.0318848, -0.0289637, + -0.1961167, -0.1545370, 0.1002518, 0.4581675, 0.4503422, + 0.2095372, 0.0029183, -0.0185471, 0.0198170, 0.1657759, + -0.0349013, -0.3173127, -0.4040189, 0.3882453, 0.0943775, + 0.4532919, 0.3080575, 0.0054792, -0.0004548, 0.0001380, + -0.0000907, -0.0024685, -0.0049999, 0.0792914, 0.0646754, + 0.1652811, -0.1378165, -0.2946319, -0.6032269, -0.8681875, + 2.1712717, 0.0015824, 0.0073663, -0.0079812, -0.0665739, + 0.0113269, 0.1366179, 0.1986110, -0.1406479, -0.2616184, + 0.0937876, -0.9162615, 1.3957461, 0.1378832, -0.0006417, + -0.0011817, -0.0017416, 0.0019308, 0.0158502, -0.0021273, + -0.0342669, -0.0513852, 0.0288306, 0.1029374, 0.0526167, + 0.1498782, -0.3527653, -0.2507132, 0.5876874, 0.5402123}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2484,17 +3029,32 @@ static const std::map k99l_neutral{ 9.655157, 7.941762, 5.347505, 3.199141, 1.968988, 1.217727, 0.666974}, std::vector{3, 4, 3, 4, 3, 4, 3, 3, 3, 3, 3}, - std::vector>{{0.0007669, -0.0002571}, - {0.0041056, -0.0014038}, - {0.1072652, -0.0318848}, - {0.0733546, -0.0289637}, - {0.6346140, -0.1961167}, - {0.1971960, -0.1545370}, - {0.0680989, 0.1002518}, - {0.0010400, 0.4581675}, - {0.0004065, 0.4503422}, - {0.0000600, 0.2095372}, - {0.0000119, 0.0029183}}, + std::vector{ + 0.0232844, -0.0274222, -0.9760985, 0.0306301, -0.0848102, + 0.0322299, 0.0037650, 0.0006079, -0.0089046, 0.0017707, + -0.0000240, 0.0000059, -0.0000006, 0.0000004, -0.0050486, + -0.0102848, 0.2701542, 0.2931985, 0.2132710, 0.2983828, + 0.0029538, -0.0002784, 0.0000480, -0.0001129, -0.0000001, + 0.0007669, 0.0041056, 0.1072652, 0.0733546, 0.6346140, + 0.1971960, 0.0680989, 0.0010400, 0.0004065, 0.0000600, + 0.0000119, 0.0427250, -0.0443646, -0.3870782, 0.1033482, + 0.5740429, 0.3630361, -0.0543563, -0.0189611, 0.1460586, + -0.0155637, 0.0000402, -0.0000458, 0.0000053, -0.0000074, + -0.0041061, -0.0083052, 0.1518429, 0.1382257, 0.2520952, + -0.0182836, -0.7586737, -0.3539394, 0.0088514, -0.0145826, + -0.0000295, -0.0002571, -0.0014038, -0.0318848, -0.0289637, + -0.1961167, -0.1545370, 0.1002518, 0.4581675, 0.4503422, + 0.2095372, 0.0029183, -0.0185471, 0.0198170, 0.1657759, + -0.0349013, -0.3173127, -0.4040189, 0.3882453, 0.0943775, + 0.4532919, 0.3080575, 0.0054792, -0.0004548, 0.0001380, + -0.0000907, -0.0024685, -0.0049999, 0.0792914, 0.0646754, + 0.1652811, -0.1378165, -0.2946319, -0.6032269, -0.8681875, + 2.1712717, 0.0015824, 0.0073663, -0.0079812, -0.0665739, + 0.0113269, 0.1366179, 0.1986110, -0.1406479, -0.2616184, + 0.0937876, -0.9162615, 1.3957461, 0.1378832, -0.0006417, + -0.0011817, -0.0017416, 0.0019308, 0.0158502, -0.0021273, + -0.0342669, -0.0513852, 0.0288306, 0.1029374, 0.0526167, + 0.1498782, -0.3527653, -0.2507132, 0.5876874, 0.5402123}, std::vector{5, 5}, std::vector{5, 2})})}, {45, SlaterTypeAtom( @@ -2516,21 +3076,32 @@ static const std::map k99l_neutral{ 0.825117, 0.665761}, std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 2}, - std::vector>{ - {-0.0234303, 0.0431745, -0.0188112, 0.0075587, -0.0017153}, - {0.0267584, -0.0434916, 0.0195000, -0.0079073, 0.0018354}, - {0.9766496, -0.3882523, 0.1671637, -0.0679417, 0.0155290}, - {-0.0304873, 0.1027462, -0.0348174, 0.0117894, -0.0021563}, - {-0.0319308, 0.3696220, -0.4058314, 0.2013116, -0.0499831}, - {0.0847538, 0.5639108, -0.3120984, 0.1372687, -0.0331423}, - {-0.0034107, -0.0594986, 0.4104920, -0.1665171, 0.0342975}, - {-0.0008051, -0.0194587, 0.0915771, -0.3036682, 0.1120336}, - {0.0078500, 0.1621138, 0.4608221, -0.0619054, 0.0985604}, - {-0.0010981, -0.0230732, 0.2776354, -0.7187318, 0.0833338}, - {0.0000027, 0.0002728, 0.0051626, 1.4100085, -0.3540430}, - {0.0000026, -0.0001313, -0.0002238, 0.1346605, -0.2201497}, - {-0.0000015, 0.0000284, 0.0000835, -0.0014940, 0.5636576}, - {0.0000010, -0.0000215, -0.0000516, 0.0002571, 0.5515493}}, + std::vector{ + -0.0234303, 0.0267584, 0.9766496, -0.0304873, -0.0319308, + 0.0847538, -0.0034107, -0.0008051, 0.0078500, -0.0010981, + 0.0000027, 0.0000026, -0.0000015, 0.0000010, -0.0045047, + -0.0094416, 0.2444900, 0.2515044, 0.1487164, 0.4188709, + 0.0037532, -0.0005301, 0.0000232, -0.0000853, 0.0000003, + 0.0009286, 0.0046539, 0.0855810, 0.0822445, 0.6544581, + 0.2038421, 0.0524595, 0.0010945, 0.0004051, 0.0001290, + 0.0000004, 0.0431745, -0.0434916, -0.3882523, 0.1027462, + 0.3696220, 0.5639108, -0.0594986, -0.0194587, 0.1621138, + -0.0230732, 0.0002728, -0.0001313, 0.0000284, -0.0000215, + -0.0037801, -0.0078492, 0.1342656, 0.1026535, 0.1998676, + 0.0917079, -0.7534710, -0.3688023, 0.0102028, -0.0167588, + -0.0000343, -0.0003408, -0.0017507, -0.0256817, -0.0321380, + -0.2153404, -0.1730314, 0.1507610, 0.4976056, 0.4298886, + 0.1650297, 0.0007133, -0.0188112, 0.0195000, 0.1671637, + -0.0348174, -0.4058314, -0.3120984, 0.4104920, 0.0915771, + 0.4608221, 0.2776354, 0.0051626, -0.0002238, 0.0000835, + -0.0000516, -0.0025272, -0.0052435, 0.0764002, 0.0481172, + 0.1495745, -0.0959767, -0.2973272, -0.6254309, -0.8709591, + 2.1847584, 0.0015338, 0.0075587, -0.0079073, -0.0679417, + 0.0117894, 0.2013116, 0.1372687, -0.1665171, -0.3036682, + -0.0619054, -0.7187318, 1.4100085, 0.1346605, -0.0014940, + 0.0002571, -0.0017153, 0.0018354, 0.0155290, -0.0021563, + -0.0499831, -0.0331423, 0.0342975, 0.1120336, 0.0985604, + 0.0833338, -0.3540430, -0.2201497, 0.5636576, 0.5515493}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -2539,18 +3110,32 @@ static const std::map k99l_neutral{ 22.750752, 16.701338, 10.300968, 7.763781, 2.693156, 2.388176, 0.665761}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0045047, -0.0037801, -0.0025272}, - {-0.0094416, -0.0078492, -0.0052435}, - {0.2444900, 0.1342656, 0.0764002}, - {0.2515044, 0.1026535, 0.0481172}, - {0.1487164, 0.1998676, 0.1495745}, - {0.4188709, 0.0917079, -0.0959767}, - {0.0037532, -0.7534710, -0.2973272}, - {-0.0005301, -0.3688023, -0.6254309}, - {0.0000232, 0.0102028, -0.8709591}, - {-0.0000853, -0.0167588, 2.1847584}, - {0.0000003, -0.0000343, 0.0015338}}, + std::vector{ + -0.0234303, 0.0267584, 0.9766496, -0.0304873, -0.0319308, + 0.0847538, -0.0034107, -0.0008051, 0.0078500, -0.0010981, + 0.0000027, 0.0000026, -0.0000015, 0.0000010, -0.0045047, + -0.0094416, 0.2444900, 0.2515044, 0.1487164, 0.4188709, + 0.0037532, -0.0005301, 0.0000232, -0.0000853, 0.0000003, + 0.0009286, 0.0046539, 0.0855810, 0.0822445, 0.6544581, + 0.2038421, 0.0524595, 0.0010945, 0.0004051, 0.0001290, + 0.0000004, 0.0431745, -0.0434916, -0.3882523, 0.1027462, + 0.3696220, 0.5639108, -0.0594986, -0.0194587, 0.1621138, + -0.0230732, 0.0002728, -0.0001313, 0.0000284, -0.0000215, + -0.0037801, -0.0078492, 0.1342656, 0.1026535, 0.1998676, + 0.0917079, -0.7534710, -0.3688023, 0.0102028, -0.0167588, + -0.0000343, -0.0003408, -0.0017507, -0.0256817, -0.0321380, + -0.2153404, -0.1730314, 0.1507610, 0.4976056, 0.4298886, + 0.1650297, 0.0007133, -0.0188112, 0.0195000, 0.1671637, + -0.0348174, -0.4058314, -0.3120984, 0.4104920, 0.0915771, + 0.4608221, 0.2776354, 0.0051626, -0.0002238, 0.0000835, + -0.0000516, -0.0025272, -0.0052435, 0.0764002, 0.0481172, + 0.1495745, -0.0959767, -0.2973272, -0.6254309, -0.8709591, + 2.1847584, 0.0015338, 0.0075587, -0.0079073, -0.0679417, + 0.0117894, 0.2013116, 0.1372687, -0.1665171, -0.3036682, + -0.0619054, -0.7187318, 1.4100085, 0.1346605, -0.0014940, + 0.0002571, -0.0017153, 0.0018354, 0.0155290, -0.0021563, + -0.0499831, -0.0331423, 0.0342975, 0.1120336, 0.0985604, + 0.0833338, -0.3540430, -0.2201497, 0.5636576, 0.5515493}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2558,17 +3143,32 @@ static const std::map k99l_neutral{ 10.020134, 8.170279, 5.403773, 3.223903, 1.964992, 1.227727, 0.665761}, std::vector{3, 4, 3, 4, 3, 4, 3, 3, 3, 3, 3}, - std::vector>{{0.0009286, -0.0003408}, - {0.0046539, -0.0017507}, - {0.0855810, -0.0256817}, - {0.0822445, -0.0321380}, - {0.6544581, -0.2153404}, - {0.2038421, -0.1730314}, - {0.0524595, 0.1507610}, - {0.0010945, 0.4976056}, - {0.0004051, 0.4298886}, - {0.0001290, 0.1650297}, - {0.0000004, 0.0007133}}, + std::vector{ + -0.0234303, 0.0267584, 0.9766496, -0.0304873, -0.0319308, + 0.0847538, -0.0034107, -0.0008051, 0.0078500, -0.0010981, + 0.0000027, 0.0000026, -0.0000015, 0.0000010, -0.0045047, + -0.0094416, 0.2444900, 0.2515044, 0.1487164, 0.4188709, + 0.0037532, -0.0005301, 0.0000232, -0.0000853, 0.0000003, + 0.0009286, 0.0046539, 0.0855810, 0.0822445, 0.6544581, + 0.2038421, 0.0524595, 0.0010945, 0.0004051, 0.0001290, + 0.0000004, 0.0431745, -0.0434916, -0.3882523, 0.1027462, + 0.3696220, 0.5639108, -0.0594986, -0.0194587, 0.1621138, + -0.0230732, 0.0002728, -0.0001313, 0.0000284, -0.0000215, + -0.0037801, -0.0078492, 0.1342656, 0.1026535, 0.1998676, + 0.0917079, -0.7534710, -0.3688023, 0.0102028, -0.0167588, + -0.0000343, -0.0003408, -0.0017507, -0.0256817, -0.0321380, + -0.2153404, -0.1730314, 0.1507610, 0.4976056, 0.4298886, + 0.1650297, 0.0007133, -0.0188112, 0.0195000, 0.1671637, + -0.0348174, -0.4058314, -0.3120984, 0.4104920, 0.0915771, + 0.4608221, 0.2776354, 0.0051626, -0.0002238, 0.0000835, + -0.0000516, -0.0025272, -0.0052435, 0.0764002, 0.0481172, + 0.1495745, -0.0959767, -0.2973272, -0.6254309, -0.8709591, + 2.1847584, 0.0015338, 0.0075587, -0.0079073, -0.0679417, + 0.0117894, 0.2013116, 0.1372687, -0.1665171, -0.3036682, + -0.0619054, -0.7187318, 1.4100085, 0.1346605, -0.0014940, + 0.0002571, -0.0017153, 0.0018354, 0.0155290, -0.0021563, + -0.0499831, -0.0331423, 0.0342975, 0.1120336, 0.0985604, + 0.0833338, -0.3540430, -0.2201497, 0.5636576, 0.5515493}, std::vector{5, 5}, std::vector{5, 3})})}, {46, SlaterTypeAtom( @@ -2587,21 +3187,30 @@ static const std::map k99l_neutral{ 12.296306, 7.791419, 3.447402, 2.734925, 0.998788, 0.819759}, std::vector{1, 3, 1, 2, 3, 4, 2, 4, 4, 2, 2, 3, 2, 1}, - std::vector>{ - {-0.0065116, -0.0074969, 0.0037378, 0.0012466}, - {0.0128186, 0.0134169, -0.0068092, -0.0021674}, - {0.9262564, 0.3124149, -0.1361160, -0.0551328}, - {0.1171537, 0.2167267, -0.1884784, -0.1745136}, - {-0.0385269, -0.0557486, -0.0723338, -0.1256310}, - {0.0085097, -0.0362660, -0.0650638, -0.1202308}, - {-0.0057155, -1.0991398, 1.0491518, 1.0316248}, - {0.0005375, -0.0248751, 0.0402924, 0.3689975}, - {-0.0006088, 0.0013077, -0.3485029, 0.2636284}, - {0.0006199, -0.0022260, -0.9579142, -2.0542967}, - {-0.0000306, 0.0003207, -0.0061267, 1.4490671}, - {0.0000568, -0.0002444, 0.0007871, 0.1039562}, - {0.0000839, -0.0003416, 0.0010208, -0.0119308}, - {-0.0001308, 0.0005348, -0.0016359, 0.0201819}}, + std::vector{ + -0.0065116, 0.0128186, 0.9262564, 0.1171537, -0.0385269, + 0.0085097, -0.0057155, 0.0005375, -0.0006088, 0.0006199, + -0.0000306, 0.0000568, 0.0000839, -0.0001308, -0.0054593, + -0.0106678, 0.2334683, 0.2187363, 0.2042107, 0.4113571, + 0.0029849, -0.0002034, 0.0001552, -0.0002740, -0.0000024, + 0.0009741, 0.0046706, -0.0137973, 0.1879478, 0.5063660, + 0.3362414, 0.0408972, 0.0011194, 0.0000858, -0.0000127, + 0.0000048, -0.0074969, 0.0134169, 0.3124149, 0.2167267, + -0.0557486, -0.0362660, -1.0991398, -0.0248751, 0.0013077, + -0.0022260, 0.0003207, -0.0002444, -0.0003416, 0.0005348, + -0.0041170, -0.0080445, 0.1174424, 0.0776364, 0.1862776, + 0.1565152, -0.7262872, -0.4038500, 0.0142393, -0.0224917, + -0.0000745, -0.0003947, -0.0019555, 0.0125953, -0.0744232, + -0.1043247, -0.2573355, 0.1347941, 0.4653239, 0.4237954, + 0.2203384, 0.0191275, 0.0037378, -0.0068092, -0.1361160, + -0.1884784, -0.0723338, -0.0650638, 1.0491518, 0.0402924, + -0.3485029, -0.9579142, -0.0061267, 0.0007871, 0.0010208, + -0.0016359, -0.0029942, -0.0058879, 0.0682619, 0.0311137, + 0.1419942, -0.0594948, -0.2709552, -0.6594669, -0.9139537, + 2.2272338, 0.0024681, 0.0012466, -0.0021674, -0.0551328, + -0.1745136, -0.1256310, -0.1202308, 1.0316248, 0.3689975, + 0.2636284, -2.0542967, 1.4490671, 0.1039562, -0.0119308, + 0.0201819}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -2609,18 +3218,30 @@ static const std::map k99l_neutral{ 24.034672, 17.033197, 10.715216, 8.150158, 2.806387, 2.467078, 0.819759}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, - std::vector>{ - {-0.0054593, -0.0041170, -0.0029942}, - {-0.0106678, -0.0080445, -0.0058879}, - {0.2334683, 0.1174424, 0.0682619}, - {0.2187363, 0.0776364, 0.0311137}, - {0.2042107, 0.1862776, 0.1419942}, - {0.4113571, 0.1565152, -0.0594948}, - {0.0029849, -0.7262872, -0.2709552}, - {-0.0002034, -0.4038500, -0.6594669}, - {0.0001552, 0.0142393, -0.9139537}, - {-0.0002740, -0.0224917, 2.2272338}, - {-0.0000024, -0.0000745, 0.0024681}}, + std::vector{ + -0.0065116, 0.0128186, 0.9262564, 0.1171537, -0.0385269, + 0.0085097, -0.0057155, 0.0005375, -0.0006088, 0.0006199, + -0.0000306, 0.0000568, 0.0000839, -0.0001308, -0.0054593, + -0.0106678, 0.2334683, 0.2187363, 0.2042107, 0.4113571, + 0.0029849, -0.0002034, 0.0001552, -0.0002740, -0.0000024, + 0.0009741, 0.0046706, -0.0137973, 0.1879478, 0.5063660, + 0.3362414, 0.0408972, 0.0011194, 0.0000858, -0.0000127, + 0.0000048, -0.0074969, 0.0134169, 0.3124149, 0.2167267, + -0.0557486, -0.0362660, -1.0991398, -0.0248751, 0.0013077, + -0.0022260, 0.0003207, -0.0002444, -0.0003416, 0.0005348, + -0.0041170, -0.0080445, 0.1174424, 0.0776364, 0.1862776, + 0.1565152, -0.7262872, -0.4038500, 0.0142393, -0.0224917, + -0.0000745, -0.0003947, -0.0019555, 0.0125953, -0.0744232, + -0.1043247, -0.2573355, 0.1347941, 0.4653239, 0.4237954, + 0.2203384, 0.0191275, 0.0037378, -0.0068092, -0.1361160, + -0.1884784, -0.0723338, -0.0650638, 1.0491518, 0.0402924, + -0.3485029, -0.9579142, -0.0061267, 0.0007871, 0.0010208, + -0.0016359, -0.0029942, -0.0058879, 0.0682619, 0.0311137, + 0.1419942, -0.0594948, -0.2709552, -0.6594669, -0.9139537, + 2.2272338, 0.0024681, 0.0012466, -0.0021674, -0.0551328, + -0.1745136, -0.1256310, -0.1202308, 1.0316248, 0.3689975, + 0.2636284, -2.0542967, 1.4490671, 0.1039562, -0.0119308, + 0.0201819}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2628,17 +3249,30 @@ static const std::map k99l_neutral{ 10.405856, 7.629025, 5.600123, 3.476758, 2.106938, 1.250135, 0.819759}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0009741, -0.0003947}, - {0.0046706, -0.0019555}, - {-0.0137973, 0.0125953}, - {0.1879478, -0.0744232}, - {0.5063660, -0.1043247}, - {0.3362414, -0.2573355}, - {0.0408972, 0.1347941}, - {0.0011194, 0.4653239}, - {0.0000858, 0.4237954}, - {-0.0000127, 0.2203384}, - {0.0000048, 0.0191275}}, + std::vector{ + -0.0065116, 0.0128186, 0.9262564, 0.1171537, -0.0385269, + 0.0085097, -0.0057155, 0.0005375, -0.0006088, 0.0006199, + -0.0000306, 0.0000568, 0.0000839, -0.0001308, -0.0054593, + -0.0106678, 0.2334683, 0.2187363, 0.2042107, 0.4113571, + 0.0029849, -0.0002034, 0.0001552, -0.0002740, -0.0000024, + 0.0009741, 0.0046706, -0.0137973, 0.1879478, 0.5063660, + 0.3362414, 0.0408972, 0.0011194, 0.0000858, -0.0000127, + 0.0000048, -0.0074969, 0.0134169, 0.3124149, 0.2167267, + -0.0557486, -0.0362660, -1.0991398, -0.0248751, 0.0013077, + -0.0022260, 0.0003207, -0.0002444, -0.0003416, 0.0005348, + -0.0041170, -0.0080445, 0.1174424, 0.0776364, 0.1862776, + 0.1565152, -0.7262872, -0.4038500, 0.0142393, -0.0224917, + -0.0000745, -0.0003947, -0.0019555, 0.0125953, -0.0744232, + -0.1043247, -0.2573355, 0.1347941, 0.4653239, 0.4237954, + 0.2203384, 0.0191275, 0.0037378, -0.0068092, -0.1361160, + -0.1884784, -0.0723338, -0.0650638, 1.0491518, 0.0402924, + -0.3485029, -0.9579142, -0.0061267, 0.0007871, 0.0010208, + -0.0016359, -0.0029942, -0.0058879, 0.0682619, 0.0311137, + 0.1419942, -0.0594948, -0.2709552, -0.6594669, -0.9139537, + 2.2272338, 0.0024681, 0.0012466, -0.0021674, -0.0551328, + -0.1745136, -0.1256310, -0.1202308, 1.0316248, 0.3689975, + 0.2636284, -2.0542967, 1.4490671, 0.1039562, -0.0119308, + 0.0201819}, std::vector{5, 5}, std::vector{5, 5})})}, {47, SlaterTypeAtom( @@ -2660,22 +3294,32 @@ static const std::map k99l_neutral{ 0.826013, 0.663294}, std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 2}, - std::vector>{ - {-0.0249463, 0.0397871, -0.0173562, 0.0070924, -0.0014801}, - {0.0279319, -0.0405433, 0.0182861, -0.0075458, 0.0015959}, - {0.9727086, -0.3810597, 0.1654469, -0.0685857, 0.0143847}, - {-0.0337753, 0.0969467, -0.0318908, 0.0107924, -0.0019778}, - {-0.0362467, 0.4275905, -0.4139058, 0.2086400, -0.0461251}, - {0.0960288, 0.4841259, -0.2675541, 0.1246272, -0.0271509}, - {-0.0042042, -0.0824896, 0.4962657, -0.2527818, 0.0525889}, - {-0.0009434, -0.0269850, 0.2221040, -0.5035254, 0.1374074}, - {0.0082152, 0.1886970, 0.4960442, -0.5095789, 0.1320003}, - {-0.0001941, -0.0005026, 0.0282383, -0.1083021, - -0.0494609}, - {0.0001426, 0.0004284, -0.0086790, 1.4622619, -0.2588647}, - {-0.0000249, -0.0001368, 0.0017522, 0.1661500, -0.2187850}, - {0.0000029, 0.0000216, -0.0001031, -0.0002104, 0.5413805}, - {-0.0000019, -0.0000145, 0.0000631, 0.0004717, 0.5502496}}, + std::vector{ + -0.0249463, 0.0279319, 0.9727086, -0.0337753, -0.0362467, + 0.0960288, -0.0042042, -0.0009434, 0.0082152, -0.0001941, + 0.0001426, -0.0000249, 0.0000029, -0.0000019, -0.0119946, + -0.0145273, -0.0910690, 0.9163004, 0.2254388, 0.0061803, + -0.0019624, -0.0007372, 0.0008735, 0.0000515, -0.0000051, + 0.0006646, 0.0037211, -0.0072310, 0.1799224, 0.5205360, + 0.3265622, 0.0373867, 0.0007434, 0.0001743, -0.0000474, + 0.0000083, 0.0397871, -0.0405433, -0.3810597, 0.0969467, + 0.4275905, 0.4841259, -0.0824896, -0.0269850, 0.1886970, + -0.0005026, 0.0004284, -0.0001368, 0.0000216, -0.0000145, + 0.0277335, 0.0321879, 0.1548314, -0.6168692, -0.0961471, + 0.7911584, 0.3369847, -0.0138382, 0.0238263, 0.0000646, + -0.0000051, -0.0002936, -0.0016839, 0.0092799, -0.0743431, + -0.1179494, -0.2809146, 0.1653040, 0.4851980, 0.4317110, + 0.1737644, 0.0013751, -0.0173562, 0.0182861, 0.1654469, + -0.0318908, -0.4139058, -0.2675541, 0.4962657, 0.2221040, + 0.4960442, 0.0282383, -0.0086790, 0.0017522, -0.0001031, + 0.0000631, -0.0192415, -0.0221456, -0.1056304, 0.3096237, + -0.0107746, -0.3417783, -0.6569599, -0.3915365, 1.7235547, + 0.0795092, 0.0004692, 0.0070924, -0.0075458, -0.0685857, + 0.0107924, 0.2086400, 0.1246272, -0.2527818, -0.5035254, + -0.5095789, -0.1083021, 1.4622619, 0.1661500, -0.0002104, + 0.0004717, -0.0014801, 0.0015959, 0.0143847, -0.0019778, + -0.0461251, -0.0271509, 0.0525889, 0.1374074, 0.1320003, + -0.0494609, -0.2588647, -0.2187850, 0.5413805, 0.5502496}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -2684,18 +3328,32 @@ static const std::map k99l_neutral{ 19.551930, 10.860119, 8.237653, 3.358709, 2.956246, 1.903964, 0.663294}, std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 2}, - std::vector>{ - {-0.0119946, 0.0277335, -0.0192415}, - {-0.0145273, 0.0321879, -0.0221456}, - {-0.0910690, 0.1548314, -0.1056304}, - {0.9163004, -0.6168692, 0.3096237}, - {0.2254388, -0.0961471, -0.0107746}, - {0.0061803, 0.7911584, -0.3417783}, - {-0.0019624, 0.3369847, -0.6569599}, - {-0.0007372, -0.0138382, -0.3915365}, - {0.0008735, 0.0238263, 1.7235547}, - {0.0000515, 0.0000646, 0.0795092}, - {-0.0000051, -0.0000051, 0.0004692}}, + std::vector{ + -0.0249463, 0.0279319, 0.9727086, -0.0337753, -0.0362467, + 0.0960288, -0.0042042, -0.0009434, 0.0082152, -0.0001941, + 0.0001426, -0.0000249, 0.0000029, -0.0000019, -0.0119946, + -0.0145273, -0.0910690, 0.9163004, 0.2254388, 0.0061803, + -0.0019624, -0.0007372, 0.0008735, 0.0000515, -0.0000051, + 0.0006646, 0.0037211, -0.0072310, 0.1799224, 0.5205360, + 0.3265622, 0.0373867, 0.0007434, 0.0001743, -0.0000474, + 0.0000083, 0.0397871, -0.0405433, -0.3810597, 0.0969467, + 0.4275905, 0.4841259, -0.0824896, -0.0269850, 0.1886970, + -0.0005026, 0.0004284, -0.0001368, 0.0000216, -0.0000145, + 0.0277335, 0.0321879, 0.1548314, -0.6168692, -0.0961471, + 0.7911584, 0.3369847, -0.0138382, 0.0238263, 0.0000646, + -0.0000051, -0.0002936, -0.0016839, 0.0092799, -0.0743431, + -0.1179494, -0.2809146, 0.1653040, 0.4851980, 0.4317110, + 0.1737644, 0.0013751, -0.0173562, 0.0182861, 0.1654469, + -0.0318908, -0.4139058, -0.2675541, 0.4962657, 0.2221040, + 0.4960442, 0.0282383, -0.0086790, 0.0017522, -0.0001031, + 0.0000631, -0.0192415, -0.0221456, -0.1056304, 0.3096237, + -0.0107746, -0.3417783, -0.6569599, -0.3915365, 1.7235547, + 0.0795092, 0.0004692, 0.0070924, -0.0075458, -0.0685857, + 0.0107924, 0.2086400, 0.1246272, -0.2527818, -0.5035254, + -0.5095789, -0.1083021, 1.4622619, 0.1661500, -0.0002104, + 0.0004717, -0.0014801, 0.0015959, 0.0143847, -0.0019778, + -0.0461251, -0.0271509, 0.0525889, 0.1374074, 0.1320003, + -0.0494609, -0.2588647, -0.2187850, 0.5413805, 0.5502496}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2703,17 +3361,32 @@ static const std::map k99l_neutral{ 10.708021, 7.859216, 5.770205, 3.610289, 2.243262, 1.397570, 0.663294}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0006646, -0.0002936}, - {0.0037211, -0.0016839}, - {-0.0072310, 0.0092799}, - {0.1799224, -0.0743431}, - {0.5205360, -0.1179494}, - {0.3265622, -0.2809146}, - {0.0373867, 0.1653040}, - {0.0007434, 0.4851980}, - {0.0001743, 0.4317110}, - {-0.0000474, 0.1737644}, - {0.0000083, 0.0013751}}, + std::vector{ + -0.0249463, 0.0279319, 0.9727086, -0.0337753, -0.0362467, + 0.0960288, -0.0042042, -0.0009434, 0.0082152, -0.0001941, + 0.0001426, -0.0000249, 0.0000029, -0.0000019, -0.0119946, + -0.0145273, -0.0910690, 0.9163004, 0.2254388, 0.0061803, + -0.0019624, -0.0007372, 0.0008735, 0.0000515, -0.0000051, + 0.0006646, 0.0037211, -0.0072310, 0.1799224, 0.5205360, + 0.3265622, 0.0373867, 0.0007434, 0.0001743, -0.0000474, + 0.0000083, 0.0397871, -0.0405433, -0.3810597, 0.0969467, + 0.4275905, 0.4841259, -0.0824896, -0.0269850, 0.1886970, + -0.0005026, 0.0004284, -0.0001368, 0.0000216, -0.0000145, + 0.0277335, 0.0321879, 0.1548314, -0.6168692, -0.0961471, + 0.7911584, 0.3369847, -0.0138382, 0.0238263, 0.0000646, + -0.0000051, -0.0002936, -0.0016839, 0.0092799, -0.0743431, + -0.1179494, -0.2809146, 0.1653040, 0.4851980, 0.4317110, + 0.1737644, 0.0013751, -0.0173562, 0.0182861, 0.1654469, + -0.0318908, -0.4139058, -0.2675541, 0.4962657, 0.2221040, + 0.4960442, 0.0282383, -0.0086790, 0.0017522, -0.0001031, + 0.0000631, -0.0192415, -0.0221456, -0.1056304, 0.3096237, + -0.0107746, -0.3417783, -0.6569599, -0.3915365, 1.7235547, + 0.0795092, 0.0004692, 0.0070924, -0.0075458, -0.0685857, + 0.0107924, 0.2086400, 0.1246272, -0.2527818, -0.5035254, + -0.5095789, -0.1083021, 1.4622619, 0.1661500, -0.0002104, + 0.0004717, -0.0014801, 0.0015959, 0.0143847, -0.0019778, + -0.0461251, -0.0271509, 0.0525889, 0.1374074, 0.1320003, + -0.0494609, -0.2588647, -0.2187850, 0.5413805, 0.5502496}, std::vector{5, 5}, std::vector{5, 5})})}, {48, SlaterTypeAtom( @@ -2734,22 +3407,32 @@ static const std::map k99l_neutral{ 0.968171, 0.727812}, std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 2}, - std::vector>{ - {-0.0262527, 0.0399346, -0.0174771, 0.0072349, -0.0017034}, - {0.0278638, -0.0388316, 0.0175762, -0.0073673, 0.0017715}, - {0.9722572, -0.3803997, 0.1659283, -0.0697793, 0.0165520}, - {-0.0354335, 0.0964796, -0.0321859, 0.0108675, -0.0020934}, - {-0.0376474, 0.4438033, -0.4146711, 0.2127212, -0.0541342}, - {0.1006402, 0.4577397, -0.2531795, 0.1200659, -0.0300342}, - {-0.0040385, -0.0861852, 0.5088309, -0.2482762, 0.0562245}, - {-0.0009005, -0.0250434, 0.2604848, -0.5139857, 0.1660909}, - {0.0081164, 0.2000684, 0.4224946, -0.4422349, 0.1423706}, - {-0.0000454, -0.0022550, 0.0412859, -0.2974854, - -0.0242428}, - {0.0000091, 0.0013520, -0.0070211, 1.5038237, -0.2301713}, - {0.0000032, -0.0004150, 0.0024176, 0.2473646, -0.3672162}, - {-0.0000011, 0.0000415, -0.0001127, -0.0001749, 0.6462728}, - {0.0000007, -0.0000243, 0.0000644, 0.0001399, 0.4865533}}, + std::vector{ + -0.0262527, 0.0278638, 0.9722572, -0.0354335, -0.0376474, + 0.1006402, -0.0040385, -0.0009005, 0.0081164, -0.0000454, + 0.0000091, 0.0000032, -0.0000011, 0.0000007, -0.0173275, + -0.0215550, -0.1185046, 0.9550080, 0.2245251, 0.0034041, + -0.0000009, -0.0006380, 0.0003332, -0.0001008, 0.0000051, + 0.0009064, 0.0043120, -0.0232941, 0.1977432, 0.5717083, + 0.2456392, 0.0604243, 0.0036183, -0.0005902, 0.0001645, + -0.0000215, 0.0399346, -0.0388316, -0.3803997, 0.0964796, + 0.4438033, 0.4577397, -0.0861852, -0.0250434, 0.2000684, + -0.0022550, 0.0013520, -0.0004150, 0.0000415, -0.0000243, + 0.0271937, 0.0329742, 0.1545282, -0.6144704, -0.1078982, + 0.8022408, 0.3321057, 0.0110873, -0.0000626, 0.0002263, + -0.0000021, -0.0003999, -0.0019498, 0.0209998, -0.0922260, + -0.1242668, -0.4311272, 0.2825314, 0.5211361, 0.4469071, + 0.1356698, 0.0003908, -0.0174771, 0.0175762, 0.1659283, + -0.0321859, -0.4146711, -0.2531795, 0.5088309, 0.2604848, + 0.4224946, 0.0412859, -0.0070211, 0.0024176, -0.0001127, + 0.0000644, -0.0177497, -0.0213434, -0.0998002, 0.3005211, + -0.0034551, -0.3615306, -0.6836458, 0.2962730, 1.0626495, + 0.1176349, 0.0008824, 0.0072349, -0.0073673, -0.0697793, + 0.0108675, 0.2127212, 0.1200659, -0.2482762, -0.5139857, + -0.4422349, -0.2974854, 1.5038237, 0.2473646, -0.0001749, + 0.0001399, -0.0017034, 0.0017715, 0.0165520, -0.0020934, + -0.0541342, -0.0300342, 0.0562245, 0.1660909, 0.1423706, + -0.0242428, -0.2301713, -0.3672162, 0.6462728, 0.4865533}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2758,18 +3441,32 @@ static const std::map k99l_neutral{ 19.895718, 11.175126, 8.476139, 4.269777, 3.164214, 2.145405, 0.727812}, std::vector{2, 3, 3, 2, 3, 3, 3, 2, 2, 2, 2}, - std::vector>{ - {-0.0173275, 0.0271937, -0.0177497}, - {-0.0215550, 0.0329742, -0.0213434}, - {-0.1185046, 0.1545282, -0.0998002}, - {0.9550080, -0.6144704, 0.3005211}, - {0.2245251, -0.1078982, -0.0034551}, - {0.0034041, 0.8022408, -0.3615306}, - {-0.0000009, 0.3321057, -0.6836458}, - {-0.0006380, 0.0110873, 0.2962730}, - {0.0003332, -0.0000626, 1.0626495}, - {-0.0001008, 0.0002263, 0.1176349}, - {0.0000051, -0.0000021, 0.0008824}}, + std::vector{ + -0.0262527, 0.0278638, 0.9722572, -0.0354335, -0.0376474, + 0.1006402, -0.0040385, -0.0009005, 0.0081164, -0.0000454, + 0.0000091, 0.0000032, -0.0000011, 0.0000007, -0.0173275, + -0.0215550, -0.1185046, 0.9550080, 0.2245251, 0.0034041, + -0.0000009, -0.0006380, 0.0003332, -0.0001008, 0.0000051, + 0.0009064, 0.0043120, -0.0232941, 0.1977432, 0.5717083, + 0.2456392, 0.0604243, 0.0036183, -0.0005902, 0.0001645, + -0.0000215, 0.0399346, -0.0388316, -0.3803997, 0.0964796, + 0.4438033, 0.4577397, -0.0861852, -0.0250434, 0.2000684, + -0.0022550, 0.0013520, -0.0004150, 0.0000415, -0.0000243, + 0.0271937, 0.0329742, 0.1545282, -0.6144704, -0.1078982, + 0.8022408, 0.3321057, 0.0110873, -0.0000626, 0.0002263, + -0.0000021, -0.0003999, -0.0019498, 0.0209998, -0.0922260, + -0.1242668, -0.4311272, 0.2825314, 0.5211361, 0.4469071, + 0.1356698, 0.0003908, -0.0174771, 0.0175762, 0.1659283, + -0.0321859, -0.4146711, -0.2531795, 0.5088309, 0.2604848, + 0.4224946, 0.0412859, -0.0070211, 0.0024176, -0.0001127, + 0.0000644, -0.0177497, -0.0213434, -0.0998002, 0.3005211, + -0.0034551, -0.3615306, -0.6836458, 0.2962730, 1.0626495, + 0.1176349, 0.0008824, 0.0072349, -0.0073673, -0.0697793, + 0.0108675, 0.2127212, 0.1200659, -0.2482762, -0.5139857, + -0.4422349, -0.2974854, 1.5038237, 0.2473646, -0.0001749, + 0.0001399, -0.0017034, 0.0017715, 0.0165520, -0.0020934, + -0.0541342, -0.0300342, 0.0562245, 0.1660909, 0.1423706, + -0.0242428, -0.2301713, -0.3672162, 0.6462728, 0.4865533}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2777,17 +3474,32 @@ static const std::map k99l_neutral{ 10.839796, 7.941688, 6.801382, 3.849955, 2.417483, 1.559278, 0.727812}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0009064, -0.0003999}, - {0.0043120, -0.0019498}, - {-0.0232941, 0.0209998}, - {0.1977432, -0.0922260}, - {0.5717083, -0.1242668}, - {0.2456392, -0.4311272}, - {0.0604243, 0.2825314}, - {0.0036183, 0.5211361}, - {-0.0005902, 0.4469071}, - {0.0001645, 0.1356698}, - {-0.0000215, 0.0003908}}, + std::vector{ + -0.0262527, 0.0278638, 0.9722572, -0.0354335, -0.0376474, + 0.1006402, -0.0040385, -0.0009005, 0.0081164, -0.0000454, + 0.0000091, 0.0000032, -0.0000011, 0.0000007, -0.0173275, + -0.0215550, -0.1185046, 0.9550080, 0.2245251, 0.0034041, + -0.0000009, -0.0006380, 0.0003332, -0.0001008, 0.0000051, + 0.0009064, 0.0043120, -0.0232941, 0.1977432, 0.5717083, + 0.2456392, 0.0604243, 0.0036183, -0.0005902, 0.0001645, + -0.0000215, 0.0399346, -0.0388316, -0.3803997, 0.0964796, + 0.4438033, 0.4577397, -0.0861852, -0.0250434, 0.2000684, + -0.0022550, 0.0013520, -0.0004150, 0.0000415, -0.0000243, + 0.0271937, 0.0329742, 0.1545282, -0.6144704, -0.1078982, + 0.8022408, 0.3321057, 0.0110873, -0.0000626, 0.0002263, + -0.0000021, -0.0003999, -0.0019498, 0.0209998, -0.0922260, + -0.1242668, -0.4311272, 0.2825314, 0.5211361, 0.4469071, + 0.1356698, 0.0003908, -0.0174771, 0.0175762, 0.1659283, + -0.0321859, -0.4146711, -0.2531795, 0.5088309, 0.2604848, + 0.4224946, 0.0412859, -0.0070211, 0.0024176, -0.0001127, + 0.0000644, -0.0177497, -0.0213434, -0.0998002, 0.3005211, + -0.0034551, -0.3615306, -0.6836458, 0.2962730, 1.0626495, + 0.1176349, 0.0008824, 0.0072349, -0.0073673, -0.0697793, + 0.0108675, 0.2127212, 0.1200659, -0.2482762, -0.5139857, + -0.4422349, -0.2974854, 1.5038237, 0.2473646, -0.0001749, + 0.0001399, -0.0017034, 0.0017715, 0.0165520, -0.0020934, + -0.0541342, -0.0300342, 0.0562245, 0.1660909, 0.1423706, + -0.0242428, -0.2301713, -0.3672162, 0.6462728, 0.4865533}, std::vector{5, 5}, std::vector{5, 5})})}, {49, SlaterTypeAtom( @@ -2806,22 +3518,36 @@ static const std::map k99l_neutral{ 10.265558, 3.763681, 2.140831, 1.711542, 0.959206, 0.628144}, std::vector{1, 3, 1, 4, 3, 2, 2, 4, 4, 2, 2, 2, 2, 2}, - std::vector>{ - {-0.0142157, 0.0546513, -0.0233526, 0.0092950, -0.0025125}, - {0.0175006, -0.0480712, 0.0211407, -0.0085762, 0.0022335}, - {0.9859097, -0.4174548, 0.1816464, -0.0764116, 0.0206063}, - {-0.0178604, 0.1080631, -0.0285980, 0.0043357, -0.0019926}, - {-0.0139916, 0.1899635, -0.5747991, 0.4100931, -0.1127555}, - {0.0471222, 0.5140674, -0.7205153, 0.5401772, -0.1542355}, - {0.0004136, 0.3007600, 0.8087809, -0.8291304, 0.2421598}, - {0.0002230, 0.0030729, 0.7432703, -0.5467518, 0.1661975}, - {-0.0001413, -0.0004854, 0.3022462, -0.6065028, 0.1970415}, - {0.0000827, -0.0001266, 0.0107650, 1.5446567, -0.4929401}, - {-0.0001140, -0.0000454, -0.0045254, 0.0499097, - -0.6818490}, - {0.0000897, 0.0000453, 0.0030485, -0.0151329, 0.6092617}, - {-0.0000197, -0.0000123, -0.0005282, 0.0011629, 0.9732952}, - {0.0000058, 0.0000039, 0.0001411, -0.0002013, 0.0233062}}, + std::vector{ + -0.0142157, 0.0175006, 0.9859097, -0.0178604, -0.0139916, + 0.0471222, 0.0004136, 0.0002230, -0.0001413, 0.0000827, + -0.0001140, 0.0000897, -0.0000197, 0.0000058, 0.0173853, + 0.0210311, 0.1171843, -0.9663332, -0.2129668, 0.0028118, + -0.0098008, -0.0171060, 0.0347689, 0.0112176, -0.0230396, + 0.0000491, -0.0000274, 0.0007438, 0.0040391, -0.0598389, + 0.2042584, 0.5030443, 0.3587071, 0.0474870, 0.0001790, + 0.0003136, -0.0000944, 0.0000070, 0.0546513, -0.0480712, + -0.4174548, 0.1080631, 0.1899635, 0.5140674, 0.3007600, + 0.0030729, -0.0004854, -0.0001266, -0.0000454, 0.0000453, + -0.0000123, 0.0000039, -0.0306241, -0.0359791, -0.1678469, + 0.6518362, 0.1035377, -0.8037595, -0.1741340, 0.3782962, + -0.8592254, -0.3153626, 0.6354652, -0.0002946, 0.0001312, + -0.0003637, -0.0020226, 0.0428431, -0.1058276, -0.1202876, + -0.3285544, 0.1665113, 0.5253817, 0.4479958, 0.1029379, + 0.0003100, -0.0233526, 0.0211407, 0.1816464, -0.0285980, + -0.5747991, -0.7205153, 0.8087809, 0.7432703, 0.3022462, + 0.0107650, -0.0045254, 0.0030485, -0.0005282, 0.0001411, + -0.0202965, -0.0236607, -0.1100237, 0.3308470, 0.0000548, + -0.2157447, -0.6283409, 0.4313917, 0.0293450, -0.5834057, + 1.3763632, 0.0010460, -0.0001678, 0.0092950, -0.0085762, + -0.0764116, 0.0043357, 0.4100931, 0.5401772, -0.8291304, + -0.5467518, -0.6065028, 1.5446567, 0.0499097, -0.0151329, + 0.0011629, -0.0002013, 0.0044821, 0.0052172, 0.0242693, + -0.0691407, 0.0035886, 0.0363128, 0.1606011, -0.0621297, + -0.1555203, -0.0742979, -0.1743228, 0.5626616, 0.5436137, + -0.0025125, 0.0022335, 0.0206063, -0.0019926, -0.1127555, + -0.1542355, 0.2421598, 0.1661975, 0.1970415, -0.4929401, + -0.6818490, 0.6092617, 0.9732952, 0.0233062}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2831,20 +3557,36 @@ static const std::map k99l_neutral{ 3.625842, 2.688752, 2.453862, 0.824472, 0.628144}, std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 3, 2, 2, 2}, - std::vector>{ - {0.0173853, -0.0306241, -0.0202965, 0.0044821}, - {0.0210311, -0.0359791, -0.0236607, 0.0052172}, - {0.1171843, -0.1678469, -0.1100237, 0.0242693}, - {-0.9663332, 0.6518362, 0.3308470, -0.0691407}, - {-0.2129668, 0.1035377, 0.0000548, 0.0035886}, - {0.0028118, -0.8037595, -0.2157447, 0.0363128}, - {-0.0098008, -0.1741340, -0.6283409, 0.1606011}, - {-0.0171060, 0.3782962, 0.4313917, -0.0621297}, - {0.0347689, -0.8592254, 0.0293450, -0.1555203}, - {0.0112176, -0.3153626, -0.5834057, -0.0742979}, - {-0.0230396, 0.6354652, 1.3763632, -0.1743228}, - {0.0000491, -0.0002946, 0.0010460, 0.5626616}, - {-0.0000274, 0.0001312, -0.0001678, 0.5436137}}, + std::vector{ + -0.0142157, 0.0175006, 0.9859097, -0.0178604, -0.0139916, + 0.0471222, 0.0004136, 0.0002230, -0.0001413, 0.0000827, + -0.0001140, 0.0000897, -0.0000197, 0.0000058, 0.0173853, + 0.0210311, 0.1171843, -0.9663332, -0.2129668, 0.0028118, + -0.0098008, -0.0171060, 0.0347689, 0.0112176, -0.0230396, + 0.0000491, -0.0000274, 0.0007438, 0.0040391, -0.0598389, + 0.2042584, 0.5030443, 0.3587071, 0.0474870, 0.0001790, + 0.0003136, -0.0000944, 0.0000070, 0.0546513, -0.0480712, + -0.4174548, 0.1080631, 0.1899635, 0.5140674, 0.3007600, + 0.0030729, -0.0004854, -0.0001266, -0.0000454, 0.0000453, + -0.0000123, 0.0000039, -0.0306241, -0.0359791, -0.1678469, + 0.6518362, 0.1035377, -0.8037595, -0.1741340, 0.3782962, + -0.8592254, -0.3153626, 0.6354652, -0.0002946, 0.0001312, + -0.0003637, -0.0020226, 0.0428431, -0.1058276, -0.1202876, + -0.3285544, 0.1665113, 0.5253817, 0.4479958, 0.1029379, + 0.0003100, -0.0233526, 0.0211407, 0.1816464, -0.0285980, + -0.5747991, -0.7205153, 0.8087809, 0.7432703, 0.3022462, + 0.0107650, -0.0045254, 0.0030485, -0.0005282, 0.0001411, + -0.0202965, -0.0236607, -0.1100237, 0.3308470, 0.0000548, + -0.2157447, -0.6283409, 0.4313917, 0.0293450, -0.5834057, + 1.3763632, 0.0010460, -0.0001678, 0.0092950, -0.0085762, + -0.0764116, 0.0043357, 0.4100931, 0.5401772, -0.8291304, + -0.5467518, -0.6065028, 1.5446567, 0.0499097, -0.0151329, + 0.0011629, -0.0002013, 0.0044821, 0.0052172, 0.0242693, + -0.0691407, 0.0035886, 0.0363128, 0.1606011, -0.0621297, + -0.1555203, -0.0742979, -0.1743228, 0.5626616, 0.5436137, + -0.0025125, 0.0022335, 0.0206063, -0.0019926, -0.1127555, + -0.1542355, 0.2421598, 0.1661975, 0.1970415, -0.4929401, + -0.6818490, 0.6092617, 0.9732952, 0.0233062}, std::vector{3, 3, 3, 1}, std::vector{3, 3, 3, 0}), SlaterTypeAtomicShell( 2, @@ -2852,17 +3594,36 @@ static const std::map k99l_neutral{ 11.680393, 8.644928, 6.351845, 3.983040, 2.589850, 1.716691, 0.628144}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0007438, -0.0003637}, - {0.0040391, -0.0020226}, - {-0.0598389, 0.0428431}, - {0.2042584, -0.1058276}, - {0.5030443, -0.1202876}, - {0.3587071, -0.3285544}, - {0.0474870, 0.1665113}, - {0.0001790, 0.5253817}, - {0.0003136, 0.4479958}, - {-0.0000944, 0.1029379}, - {0.0000070, 0.0003100}}, + std::vector{ + -0.0142157, 0.0175006, 0.9859097, -0.0178604, -0.0139916, + 0.0471222, 0.0004136, 0.0002230, -0.0001413, 0.0000827, + -0.0001140, 0.0000897, -0.0000197, 0.0000058, 0.0173853, + 0.0210311, 0.1171843, -0.9663332, -0.2129668, 0.0028118, + -0.0098008, -0.0171060, 0.0347689, 0.0112176, -0.0230396, + 0.0000491, -0.0000274, 0.0007438, 0.0040391, -0.0598389, + 0.2042584, 0.5030443, 0.3587071, 0.0474870, 0.0001790, + 0.0003136, -0.0000944, 0.0000070, 0.0546513, -0.0480712, + -0.4174548, 0.1080631, 0.1899635, 0.5140674, 0.3007600, + 0.0030729, -0.0004854, -0.0001266, -0.0000454, 0.0000453, + -0.0000123, 0.0000039, -0.0306241, -0.0359791, -0.1678469, + 0.6518362, 0.1035377, -0.8037595, -0.1741340, 0.3782962, + -0.8592254, -0.3153626, 0.6354652, -0.0002946, 0.0001312, + -0.0003637, -0.0020226, 0.0428431, -0.1058276, -0.1202876, + -0.3285544, 0.1665113, 0.5253817, 0.4479958, 0.1029379, + 0.0003100, -0.0233526, 0.0211407, 0.1816464, -0.0285980, + -0.5747991, -0.7205153, 0.8087809, 0.7432703, 0.3022462, + 0.0107650, -0.0045254, 0.0030485, -0.0005282, 0.0001411, + -0.0202965, -0.0236607, -0.1100237, 0.3308470, 0.0000548, + -0.2157447, -0.6283409, 0.4313917, 0.0293450, -0.5834057, + 1.3763632, 0.0010460, -0.0001678, 0.0092950, -0.0085762, + -0.0764116, 0.0043357, 0.4100931, 0.5401772, -0.8291304, + -0.5467518, -0.6065028, 1.5446567, 0.0499097, -0.0151329, + 0.0011629, -0.0002013, 0.0044821, 0.0052172, 0.0242693, + -0.0691407, 0.0035886, 0.0363128, 0.1606011, -0.0621297, + -0.1555203, -0.0742979, -0.1743228, 0.5626616, 0.5436137, + -0.0025125, 0.0022335, 0.0206063, -0.0019926, -0.1127555, + -0.1542355, 0.2421598, 0.1661975, 0.1970415, -0.4929401, + -0.6818490, 0.6092617, 0.9732952, 0.0233062}, std::vector{5, 5}, std::vector{5, 5})})}, {50, SlaterTypeAtom( @@ -2881,23 +3642,36 @@ static const std::map k99l_neutral{ 10.492947, 3.907598, 2.390486, 1.849969, 1.078565, 0.728067}, std::vector{1, 3, 1, 4, 3, 2, 2, 4, 4, 2, 2, 2, 2, 2}, - std::vector>{ - {-0.0144977, 0.0553118, -0.0237180, 0.0095810, -0.0028319}, - {0.0174734, -0.0481743, 0.0212480, -0.0087058, 0.0024527}, - {0.9862892, -0.4189688, 0.1830855, -0.0780882, 0.0228900}, - {-0.0179256, 0.1106680, -0.0298278, 0.0053864, -0.0029306}, - {-0.0137471, 0.1716616, -0.6055901, 0.4433990, -0.1291051}, - {0.0471833, 0.4931897, -0.8110250, 0.6352886, -0.1933617}, - {0.0000230, 0.3362926, 0.9229662, -0.9542441, 0.2946869}, - {0.0002655, 0.0034871, 0.7575007, -0.5789994, 0.1922979}, - {-0.0001719, -0.0006488, 0.2915521, -0.6151320, 0.2150205}, - {0.0001192, -0.0000670, 0.0106519, 1.5908849, -0.5092645}, - {-0.0001507, -0.0001212, -0.0038822, 0.0157757, - -0.7607948}, - {0.0001101, 0.0001008, 0.0022045, 0.0041426, 0.6259933}, - {-0.0000283, -0.0000276, -0.0004316, -0.0008121, - 0.9907551}, - {0.0000083, 0.0000085, 0.0001092, 0.0002816, 0.0244081}}, + std::vector{ + -0.0144977, 0.0174734, 0.9862892, -0.0179256, -0.0137471, + 0.0471833, 0.0000230, 0.0002655, -0.0001719, 0.0001192, + -0.0001507, 0.0001101, -0.0000283, 0.0000083, 0.0161149, + 0.0188180, 0.1066856, -0.9448192, -0.2201772, -0.0014636, + -0.0026237, -0.0051379, 0.0069814, -0.0003514, -0.0000026, + 0.0000494, -0.0000249, 0.0007571, 0.0039293, -0.0494597, + 0.1996605, 0.5218006, 0.2844154, 0.0938120, 0.0024575, + -0.0001862, 0.0000049, -0.0000019, 0.0553118, -0.0481743, + -0.4189688, 0.1106680, 0.1716616, 0.4931897, 0.3362926, + 0.0034871, -0.0006488, -0.0000670, -0.0001212, 0.0001008, + -0.0000276, 0.0000085, 0.0277049, 0.0314146, 0.1484704, + -0.6168577, -0.1127965, 0.7761142, 0.2995494, -0.1569917, + 0.2401865, -0.0343728, 0.0118788, -0.0006735, 0.0002595, + -0.0003966, -0.0021240, 0.0412734, -0.1112105, -0.1074823, + -0.3901734, 0.1673586, 0.5215272, 0.4827935, 0.1040839, + 0.0004031, -0.0237180, 0.0212480, 0.1830855, -0.0298278, + -0.6055901, -0.8110250, 0.9229662, 0.7575007, 0.2915521, + 0.0106519, -0.0038822, 0.0022045, -0.0004316, 0.0001092, + -0.0192541, -0.0216506, -0.1019300, 0.3168417, -0.0001023, + -0.2749161, -0.7029132, 0.1829855, 1.0783529, 0.1739445, + -0.0369183, 0.0027850, -0.0007700, 0.0095810, -0.0087058, + -0.0780882, 0.0053864, 0.4433990, 0.6352886, -0.9542441, + -0.5789994, -0.6151320, 1.5908849, 0.0157757, 0.0041426, + -0.0008121, 0.0002816, 0.0051882, 0.0058165, 0.0274402, + -0.0789461, 0.0056554, 0.0595664, 0.2133200, 0.0530090, + -0.3399077, -0.3851452, 0.0776064, 0.7346774, 0.4209948, + -0.0028319, 0.0024527, 0.0228900, -0.0029306, -0.1291051, + -0.1933617, 0.2946869, 0.1922979, 0.2150205, -0.5092645, + -0.7607948, 0.6259933, 0.9907551, 0.0244081}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2907,20 +3681,36 @@ static const std::map k99l_neutral{ 3.619249, 2.253177, 2.247672, 0.955341, 0.728067}, std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2}, - std::vector>{ - {0.0161149, 0.0277049, -0.0192541, 0.0051882}, - {0.0188180, 0.0314146, -0.0216506, 0.0058165}, - {0.1066856, 0.1484704, -0.1019300, 0.0274402}, - {-0.9448192, -0.6168577, 0.3168417, -0.0789461}, - {-0.2201772, -0.1127965, -0.0001023, 0.0056554}, - {-0.0014636, 0.7761142, -0.2749161, 0.0595664}, - {-0.0026237, 0.2995494, -0.7029132, 0.2133200}, - {-0.0051379, -0.1569917, 0.1829855, 0.0530090}, - {0.0069814, 0.2401865, 1.0783529, -0.3399077}, - {-0.0003514, -0.0343728, 0.1739445, -0.3851452}, - {-0.0000026, 0.0118788, -0.0369183, 0.0776064}, - {0.0000494, -0.0006735, 0.0027850, 0.7346774}, - {-0.0000249, 0.0002595, -0.0007700, 0.4209948}}, + std::vector{ + -0.0144977, 0.0174734, 0.9862892, -0.0179256, -0.0137471, + 0.0471833, 0.0000230, 0.0002655, -0.0001719, 0.0001192, + -0.0001507, 0.0001101, -0.0000283, 0.0000083, 0.0161149, + 0.0188180, 0.1066856, -0.9448192, -0.2201772, -0.0014636, + -0.0026237, -0.0051379, 0.0069814, -0.0003514, -0.0000026, + 0.0000494, -0.0000249, 0.0007571, 0.0039293, -0.0494597, + 0.1996605, 0.5218006, 0.2844154, 0.0938120, 0.0024575, + -0.0001862, 0.0000049, -0.0000019, 0.0553118, -0.0481743, + -0.4189688, 0.1106680, 0.1716616, 0.4931897, 0.3362926, + 0.0034871, -0.0006488, -0.0000670, -0.0001212, 0.0001008, + -0.0000276, 0.0000085, 0.0277049, 0.0314146, 0.1484704, + -0.6168577, -0.1127965, 0.7761142, 0.2995494, -0.1569917, + 0.2401865, -0.0343728, 0.0118788, -0.0006735, 0.0002595, + -0.0003966, -0.0021240, 0.0412734, -0.1112105, -0.1074823, + -0.3901734, 0.1673586, 0.5215272, 0.4827935, 0.1040839, + 0.0004031, -0.0237180, 0.0212480, 0.1830855, -0.0298278, + -0.6055901, -0.8110250, 0.9229662, 0.7575007, 0.2915521, + 0.0106519, -0.0038822, 0.0022045, -0.0004316, 0.0001092, + -0.0192541, -0.0216506, -0.1019300, 0.3168417, -0.0001023, + -0.2749161, -0.7029132, 0.1829855, 1.0783529, 0.1739445, + -0.0369183, 0.0027850, -0.0007700, 0.0095810, -0.0087058, + -0.0780882, 0.0053864, 0.4433990, 0.6352886, -0.9542441, + -0.5789994, -0.6151320, 1.5908849, 0.0157757, 0.0041426, + -0.0008121, 0.0002816, 0.0051882, 0.0058165, 0.0274402, + -0.0789461, 0.0056554, 0.0595664, 0.2133200, 0.0530090, + -0.3399077, -0.3851452, 0.0776064, 0.7346774, 0.4209948, + -0.0028319, 0.0024527, 0.0228900, -0.0029306, -0.1291051, + -0.1933617, 0.2946869, 0.1922979, 0.2150205, -0.5092645, + -0.7607948, 0.6259933, 0.9907551, 0.0244081}, std::vector{3, 3, 3, 2}, std::vector{3, 3, 3, 0}), SlaterTypeAtomicShell( 2, @@ -2928,17 +3718,36 @@ static const std::map k99l_neutral{ 11.855840, 9.048137, 7.315308, 4.324680, 2.880503, 1.913171, 0.728067}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0007571, -0.0003966}, - {0.0039293, -0.0021240}, - {-0.0494597, 0.0412734}, - {0.1996605, -0.1112105}, - {0.5218006, -0.1074823}, - {0.2844154, -0.3901734}, - {0.0938120, 0.1673586}, - {0.0024575, 0.5215272}, - {-0.0001862, 0.4827935}, - {0.0000049, 0.1040839}, - {-0.0000019, 0.0004031}}, + std::vector{ + -0.0144977, 0.0174734, 0.9862892, -0.0179256, -0.0137471, + 0.0471833, 0.0000230, 0.0002655, -0.0001719, 0.0001192, + -0.0001507, 0.0001101, -0.0000283, 0.0000083, 0.0161149, + 0.0188180, 0.1066856, -0.9448192, -0.2201772, -0.0014636, + -0.0026237, -0.0051379, 0.0069814, -0.0003514, -0.0000026, + 0.0000494, -0.0000249, 0.0007571, 0.0039293, -0.0494597, + 0.1996605, 0.5218006, 0.2844154, 0.0938120, 0.0024575, + -0.0001862, 0.0000049, -0.0000019, 0.0553118, -0.0481743, + -0.4189688, 0.1106680, 0.1716616, 0.4931897, 0.3362926, + 0.0034871, -0.0006488, -0.0000670, -0.0001212, 0.0001008, + -0.0000276, 0.0000085, 0.0277049, 0.0314146, 0.1484704, + -0.6168577, -0.1127965, 0.7761142, 0.2995494, -0.1569917, + 0.2401865, -0.0343728, 0.0118788, -0.0006735, 0.0002595, + -0.0003966, -0.0021240, 0.0412734, -0.1112105, -0.1074823, + -0.3901734, 0.1673586, 0.5215272, 0.4827935, 0.1040839, + 0.0004031, -0.0237180, 0.0212480, 0.1830855, -0.0298278, + -0.6055901, -0.8110250, 0.9229662, 0.7575007, 0.2915521, + 0.0106519, -0.0038822, 0.0022045, -0.0004316, 0.0001092, + -0.0192541, -0.0216506, -0.1019300, 0.3168417, -0.0001023, + -0.2749161, -0.7029132, 0.1829855, 1.0783529, 0.1739445, + -0.0369183, 0.0027850, -0.0007700, 0.0095810, -0.0087058, + -0.0780882, 0.0053864, 0.4433990, 0.6352886, -0.9542441, + -0.5789994, -0.6151320, 1.5908849, 0.0157757, 0.0041426, + -0.0008121, 0.0002816, 0.0051882, 0.0058165, 0.0274402, + -0.0789461, 0.0056554, 0.0595664, 0.2133200, 0.0530090, + -0.3399077, -0.3851452, 0.0776064, 0.7346774, 0.4209948, + -0.0028319, 0.0024527, 0.0228900, -0.0029306, -0.1291051, + -0.1933617, 0.2946869, 0.1922979, 0.2150205, -0.5092645, + -0.7607948, 0.6259933, 0.9907551, 0.0244081}, std::vector{5, 5}, std::vector{5, 5})})}, {51, SlaterTypeAtom( @@ -2957,22 +3766,36 @@ static const std::map k99l_neutral{ 10.724371, 4.044819, 2.384963, 2.360123, 1.204949, 0.818182}, std::vector{1, 3, 1, 4, 3, 2, 2, 4, 4, 2, 3, 2, 2, 2}, - std::vector>{ - {-0.0134638, -0.0566828, 0.0243091, 0.0098924, -0.0031373}, - {0.0165381, 0.0487504, -0.0214849, -0.0088482, 0.0026430}, - {0.9868225, 0.4224765, -0.1852130, -0.0799153, 0.0249416}, - {-0.0172073, -0.1137046, 0.0304473, 0.0054239, -0.0037421}, - {-0.0124990, -0.1251989, 0.6819661, 0.5277022, -0.1585936}, - {0.0454536, -0.4273076, 1.0660930, 0.8994842, -0.2834488}, - {-0.0010285, -0.4438770, -1.2403659, -1.2924573, - 0.4094224}, - {0.0003053, -0.0042354, -0.7713220, -0.6111574, 0.2166477}, - {-0.0002028, 0.0009317, -0.2837013, -0.6259397, 0.2298345}, - {0.0001734, -0.0001021, -0.0100942, 1.6523122, -0.5054422}, - {0.0001234, -0.0001953, -0.0014736, 0.0205380, 0.4902574}, - {-0.0001884, 0.0002811, 0.0031291, -0.0288217, -0.7170314}, - {-0.0000311, 0.0000509, 0.0001909, -0.0021243, 1.0659010}, - {0.0000093, -0.0000157, -0.0000390, 0.0006083, 0.0307137}}, + std::vector{ + -0.0134638, 0.0165381, 0.9868225, -0.0172073, -0.0124990, + 0.0454536, -0.0010285, 0.0003053, -0.0002028, 0.0001734, + 0.0001234, -0.0001884, -0.0000311, 0.0000093, 0.0155816, + 0.0179260, 0.1020306, -0.9373856, -0.2221459, -0.0005588, + -0.0035681, -0.0058771, 0.0079479, -0.0003433, -0.0000411, + 0.0000746, -0.0000352, 0.0007560, 0.0037287, -0.0169674, + 0.1735366, 0.5423797, 0.1962367, 0.1532098, 0.0032512, + -0.0005976, 0.0000981, -0.0000118, -0.0566828, 0.0487504, + 0.4224765, -0.1137046, -0.1251989, -0.4273076, -0.4438770, + -0.0042354, 0.0009317, -0.0001021, -0.0001953, 0.0002811, + 0.0000509, -0.0000157, 0.0262122, 0.0293208, 0.1389143, + -0.6041394, -0.1217624, 0.7411645, 0.3190643, -0.1995954, + 0.3036116, -0.0416820, 0.0143907, -0.0010719, 0.0003834, + -0.0004604, -0.0023689, 0.0210008, -0.0976386, -0.0842374, + -0.4615684, 0.2037659, 0.5904422, 0.4506657, 0.0669669, + 0.0004180, 0.0243091, -0.0214849, -0.1852130, 0.0304473, + 0.6819661, 1.0660930, -1.2403659, -0.7713220, -0.2837013, + -0.0100942, -0.0014736, 0.0031291, 0.0001909, -0.0000390, + -0.0188221, -0.0208711, -0.0984827, 0.3167541, 0.0062173, + -0.2038949, -0.7393844, 0.3806189, 0.8480010, 0.1816011, + -0.0429905, 0.0036478, -0.0012729, 0.0098924, -0.0088482, + -0.0799153, 0.0054239, 0.5277022, 0.8994842, -1.2924573, + -0.6111574, -0.6259397, 1.6523122, 0.0205380, -0.0288217, + -0.0021243, 0.0006083, 0.0055849, 0.0061790, 0.0291815, + -0.0869754, 0.0044981, 0.0427736, 0.2494446, 0.0026424, + -0.2827206, -0.5316514, 0.1536505, 0.8387763, 0.3459677, + -0.0031373, 0.0026430, 0.0249416, -0.0037421, -0.1585936, + -0.2834488, 0.4094224, 0.2166477, 0.2298345, -0.5054422, + 0.4902574, -0.7170314, 1.0659010, 0.0307137}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2982,20 +3805,36 @@ static const std::map k99l_neutral{ 3.778525, 2.345676, 2.323959, 1.067563, 0.818182}, std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2}, - std::vector>{ - {0.0155816, 0.0262122, -0.0188221, 0.0055849}, - {0.0179260, 0.0293208, -0.0208711, 0.0061790}, - {0.1020306, 0.1389143, -0.0984827, 0.0291815}, - {-0.9373856, -0.6041394, 0.3167541, -0.0869754}, - {-0.2221459, -0.1217624, 0.0062173, 0.0044981}, - {-0.0005588, 0.7411645, -0.2038949, 0.0427736}, - {-0.0035681, 0.3190643, -0.7393844, 0.2494446}, - {-0.0058771, -0.1995954, 0.3806189, 0.0026424}, - {0.0079479, 0.3036116, 0.8480010, -0.2827206}, - {-0.0003433, -0.0416820, 0.1816011, -0.5316514}, - {-0.0000411, 0.0143907, -0.0429905, 0.1536505}, - {0.0000746, -0.0010719, 0.0036478, 0.8387763}, - {-0.0000352, 0.0003834, -0.0012729, 0.3459677}}, + std::vector{ + -0.0134638, 0.0165381, 0.9868225, -0.0172073, -0.0124990, + 0.0454536, -0.0010285, 0.0003053, -0.0002028, 0.0001734, + 0.0001234, -0.0001884, -0.0000311, 0.0000093, 0.0155816, + 0.0179260, 0.1020306, -0.9373856, -0.2221459, -0.0005588, + -0.0035681, -0.0058771, 0.0079479, -0.0003433, -0.0000411, + 0.0000746, -0.0000352, 0.0007560, 0.0037287, -0.0169674, + 0.1735366, 0.5423797, 0.1962367, 0.1532098, 0.0032512, + -0.0005976, 0.0000981, -0.0000118, -0.0566828, 0.0487504, + 0.4224765, -0.1137046, -0.1251989, -0.4273076, -0.4438770, + -0.0042354, 0.0009317, -0.0001021, -0.0001953, 0.0002811, + 0.0000509, -0.0000157, 0.0262122, 0.0293208, 0.1389143, + -0.6041394, -0.1217624, 0.7411645, 0.3190643, -0.1995954, + 0.3036116, -0.0416820, 0.0143907, -0.0010719, 0.0003834, + -0.0004604, -0.0023689, 0.0210008, -0.0976386, -0.0842374, + -0.4615684, 0.2037659, 0.5904422, 0.4506657, 0.0669669, + 0.0004180, 0.0243091, -0.0214849, -0.1852130, 0.0304473, + 0.6819661, 1.0660930, -1.2403659, -0.7713220, -0.2837013, + -0.0100942, -0.0014736, 0.0031291, 0.0001909, -0.0000390, + -0.0188221, -0.0208711, -0.0984827, 0.3167541, 0.0062173, + -0.2038949, -0.7393844, 0.3806189, 0.8480010, 0.1816011, + -0.0429905, 0.0036478, -0.0012729, 0.0098924, -0.0088482, + -0.0799153, 0.0054239, 0.5277022, 0.8994842, -1.2924573, + -0.6111574, -0.6259397, 1.6523122, 0.0205380, -0.0288217, + -0.0021243, 0.0006083, 0.0055849, 0.0061790, 0.0291815, + -0.0869754, 0.0044981, 0.0427736, 0.2494446, 0.0026424, + -0.2827206, -0.5316514, 0.1536505, 0.8387763, 0.3459677, + -0.0031373, 0.0026430, 0.0249416, -0.0037421, -0.1585936, + -0.2834488, 0.4094224, 0.2166477, 0.2298345, -0.5054422, + 0.4902574, -0.7170314, 1.0659010, 0.0307137}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 0}), SlaterTypeAtomicShell( 2, @@ -3003,17 +3842,36 @@ static const std::map k99l_neutral{ 12.040675, 9.494720, 7.952780, 4.413147, 2.960090, 1.974195, 0.818182}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0007560, -0.0004604}, - {0.0037287, -0.0023689}, - {-0.0169674, 0.0210008}, - {0.1735366, -0.0976386}, - {0.5423797, -0.0842374}, - {0.1962367, -0.4615684}, - {0.1532098, 0.2037659}, - {0.0032512, 0.5904422}, - {-0.0005976, 0.4506657}, - {0.0000981, 0.0669669}, - {-0.0000118, 0.0004180}}, + std::vector{ + -0.0134638, 0.0165381, 0.9868225, -0.0172073, -0.0124990, + 0.0454536, -0.0010285, 0.0003053, -0.0002028, 0.0001734, + 0.0001234, -0.0001884, -0.0000311, 0.0000093, 0.0155816, + 0.0179260, 0.1020306, -0.9373856, -0.2221459, -0.0005588, + -0.0035681, -0.0058771, 0.0079479, -0.0003433, -0.0000411, + 0.0000746, -0.0000352, 0.0007560, 0.0037287, -0.0169674, + 0.1735366, 0.5423797, 0.1962367, 0.1532098, 0.0032512, + -0.0005976, 0.0000981, -0.0000118, -0.0566828, 0.0487504, + 0.4224765, -0.1137046, -0.1251989, -0.4273076, -0.4438770, + -0.0042354, 0.0009317, -0.0001021, -0.0001953, 0.0002811, + 0.0000509, -0.0000157, 0.0262122, 0.0293208, 0.1389143, + -0.6041394, -0.1217624, 0.7411645, 0.3190643, -0.1995954, + 0.3036116, -0.0416820, 0.0143907, -0.0010719, 0.0003834, + -0.0004604, -0.0023689, 0.0210008, -0.0976386, -0.0842374, + -0.4615684, 0.2037659, 0.5904422, 0.4506657, 0.0669669, + 0.0004180, 0.0243091, -0.0214849, -0.1852130, 0.0304473, + 0.6819661, 1.0660930, -1.2403659, -0.7713220, -0.2837013, + -0.0100942, -0.0014736, 0.0031291, 0.0001909, -0.0000390, + -0.0188221, -0.0208711, -0.0984827, 0.3167541, 0.0062173, + -0.2038949, -0.7393844, 0.3806189, 0.8480010, 0.1816011, + -0.0429905, 0.0036478, -0.0012729, 0.0098924, -0.0088482, + -0.0799153, 0.0054239, 0.5277022, 0.8994842, -1.2924573, + -0.6111574, -0.6259397, 1.6523122, 0.0205380, -0.0288217, + -0.0021243, 0.0006083, 0.0055849, 0.0061790, 0.0291815, + -0.0869754, 0.0044981, 0.0427736, 0.2494446, 0.0026424, + -0.2827206, -0.5316514, 0.1536505, 0.8387763, 0.3459677, + -0.0031373, 0.0026430, 0.0249416, -0.0037421, -0.1585936, + -0.2834488, 0.4094224, 0.2166477, 0.2298345, -0.5054422, + 0.4902574, -0.7170314, 1.0659010, 0.0307137}, std::vector{5, 5}, std::vector{5, 5})})}, {52, SlaterTypeAtom( @@ -3032,23 +3890,36 @@ static const std::map k99l_neutral{ 11.061281, 4.106440, 2.453937, 2.078816, 1.341043, 0.848330}, std::vector{1, 3, 1, 4, 4, 3, 2, 4, 4, 2, 3, 2, 2, 2}, - std::vector>{ - {0.0151999, -0.0498725, 0.0216044, 0.0088323, -0.0029369}, - {-0.0182834, 0.0468219, -0.0208689, -0.0087541, 0.0027536}, - {-0.9843584, 0.4110387, -0.1813028, -0.0791650, 0.0259641}, - {0.0214103, -0.1153153, 0.0332073, 0.0051485, -0.0036209}, - {0.0028794, 0.0617102, -0.2361289, -0.2021387, 0.0654362}, - {0.0440502, 0.0052970, 0.2336746, 0.1344749, -0.0356080}, - {-0.0826967, -1.0339644, 0.4473546, 0.1497841, -0.0473504}, - {0.0000206, -0.0041994, -0.7750755, -0.6218167, 0.2314581}, - {0.0001031, 0.0010196, -0.2957747, -0.6458092, 0.2493878}, - {-0.0001653, -0.0002770, -0.0117599, 1.7987180, - -0.5171862}, - {-0.0002593, -0.0006896, -0.0060266, 0.2953830, 1.0492647}, - {0.0003416, 0.0008877, 0.0091395, -0.4314743, -1.4033196}, - {0.0000063, 0.0000223, -0.0003707, 0.0156985, 1.2109880}, - {-0.0000035, -0.0000109, 0.0000523, -0.0013446, - 0.0337903}}, + std::vector{ + 0.0151999, -0.0182834, -0.9843584, 0.0214103, 0.0028794, + 0.0440502, -0.0826967, 0.0000206, 0.0001031, -0.0001653, + -0.0002593, 0.0003416, 0.0000063, -0.0000035, 0.0144891, + 0.0160548, 0.0931224, -0.9171997, -0.2316537, -0.0008947, + -0.0035780, -0.0056813, 0.0078514, -0.0003409, -0.0001520, + 0.0001445, -0.0000597, 0.0007132, 0.0034987, -0.0180595, + 0.1743763, 0.5675455, 0.1497072, 0.1740867, 0.0027133, + -0.0004911, 0.0000534, -0.0000092, -0.0498725, 0.0468219, + 0.4110387, -0.1153153, 0.0617102, 0.0052970, -1.0339644, + -0.0041994, 0.0010196, -0.0002770, -0.0006896, 0.0008877, + 0.0000223, -0.0000109, 0.0230789, 0.0249203, 0.1205088, + -0.5733180, -0.1379155, 0.7025233, 0.3468900, -0.2234750, + 0.3492052, -0.0398439, 0.0035158, -0.0019367, 0.0006263, + -0.0004389, -0.0022355, 0.0228285, -0.1021000, -0.0839308, + -0.5117118, 0.2449969, 0.6583887, 0.4093601, 0.0350382, + 0.0001836, 0.0216044, -0.0208689, -0.1813028, 0.0332073, + -0.2361289, 0.2336746, 0.4473546, -0.7750755, -0.2957747, + -0.0117599, -0.0060266, 0.0091395, -0.0003707, 0.0000523, + -0.0170852, -0.0182751, -0.0880124, 0.3037345, 0.0182506, + -0.1358468, -0.7774381, 0.5680195, 0.5397718, 0.2374484, + -0.0016545, 0.0031985, -0.0007358, 0.0088323, -0.0087541, + -0.0791650, 0.0051485, -0.2021387, 0.1344749, 0.1497841, + -0.6218167, -0.6458092, 1.7987180, 0.2953830, -0.4314743, + 0.0156985, -0.0013446, 0.0053763, 0.0057448, 0.0276365, + -0.0884720, 0.0010960, 0.0235501, 0.2815596, -0.0382135, + -0.1099874, -0.6280083, 0.2602240, 0.7459288, 0.2649131, + -0.0029369, 0.0027536, 0.0259641, -0.0036209, 0.0654362, + -0.0356080, -0.0473504, 0.2314581, 0.2493878, -0.5171862, + 1.0492647, -1.4033196, 1.2109880, 0.0337903}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -3058,20 +3929,36 @@ static const std::map k99l_neutral{ 3.990216, 2.979535, 1.573641, 1.082552, 0.848330}, std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 2, 2, 2}, - std::vector>{ - {0.0144891, 0.0230789, -0.0170852, 0.0053763}, - {0.0160548, 0.0249203, -0.0182751, 0.0057448}, - {0.0931224, 0.1205088, -0.0880124, 0.0276365}, - {-0.9171997, -0.5733180, 0.3037345, -0.0884720}, - {-0.2316537, -0.1379155, 0.0182506, 0.0010960}, - {-0.0008947, 0.7025233, -0.1358468, 0.0235501}, - {-0.0035780, 0.3468900, -0.7774381, 0.2815596}, - {-0.0056813, -0.2234750, 0.5680195, -0.0382135}, - {0.0078514, 0.3492052, 0.5397718, -0.1099874}, - {-0.0003409, -0.0398439, 0.2374484, -0.6280083}, - {-0.0001520, 0.0035158, -0.0016545, 0.2602240}, - {0.0001445, -0.0019367, 0.0031985, 0.7459288}, - {-0.0000597, 0.0006263, -0.0007358, 0.2649131}}, + std::vector{ + 0.0151999, -0.0182834, -0.9843584, 0.0214103, 0.0028794, + 0.0440502, -0.0826967, 0.0000206, 0.0001031, -0.0001653, + -0.0002593, 0.0003416, 0.0000063, -0.0000035, 0.0144891, + 0.0160548, 0.0931224, -0.9171997, -0.2316537, -0.0008947, + -0.0035780, -0.0056813, 0.0078514, -0.0003409, -0.0001520, + 0.0001445, -0.0000597, 0.0007132, 0.0034987, -0.0180595, + 0.1743763, 0.5675455, 0.1497072, 0.1740867, 0.0027133, + -0.0004911, 0.0000534, -0.0000092, -0.0498725, 0.0468219, + 0.4110387, -0.1153153, 0.0617102, 0.0052970, -1.0339644, + -0.0041994, 0.0010196, -0.0002770, -0.0006896, 0.0008877, + 0.0000223, -0.0000109, 0.0230789, 0.0249203, 0.1205088, + -0.5733180, -0.1379155, 0.7025233, 0.3468900, -0.2234750, + 0.3492052, -0.0398439, 0.0035158, -0.0019367, 0.0006263, + -0.0004389, -0.0022355, 0.0228285, -0.1021000, -0.0839308, + -0.5117118, 0.2449969, 0.6583887, 0.4093601, 0.0350382, + 0.0001836, 0.0216044, -0.0208689, -0.1813028, 0.0332073, + -0.2361289, 0.2336746, 0.4473546, -0.7750755, -0.2957747, + -0.0117599, -0.0060266, 0.0091395, -0.0003707, 0.0000523, + -0.0170852, -0.0182751, -0.0880124, 0.3037345, 0.0182506, + -0.1358468, -0.7774381, 0.5680195, 0.5397718, 0.2374484, + -0.0016545, 0.0031985, -0.0007358, 0.0088323, -0.0087541, + -0.0791650, 0.0051485, -0.2021387, 0.1344749, 0.1497841, + -0.6218167, -0.6458092, 1.7987180, 0.2953830, -0.4314743, + 0.0156985, -0.0013446, 0.0053763, 0.0057448, 0.0276365, + -0.0884720, 0.0010960, 0.0235501, 0.2815596, -0.0382135, + -0.1099874, -0.6280083, 0.2602240, 0.7459288, 0.2649131, + -0.0029369, 0.0027536, 0.0259641, -0.0036209, 0.0654362, + -0.0356080, -0.0473504, 0.2314581, 0.2493878, -0.5171862, + 1.0492647, -1.4033196, 1.2109880, 0.0337903}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 1}), SlaterTypeAtomicShell( 2, @@ -3079,17 +3966,36 @@ static const std::map k99l_neutral{ 12.290430, 9.774302, 8.292981, 4.494608, 3.020391, 1.937052, 0.848330}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0007132, -0.0004389}, - {0.0034987, -0.0022355}, - {-0.0180595, 0.0228285}, - {0.1743763, -0.1021000}, - {0.5675455, -0.0839308}, - {0.1497072, -0.5117118}, - {0.1740867, 0.2449969}, - {0.0027133, 0.6583887}, - {-0.0004911, 0.4093601}, - {0.0000534, 0.0350382}, - {-0.0000092, 0.0001836}}, + std::vector{ + 0.0151999, -0.0182834, -0.9843584, 0.0214103, 0.0028794, + 0.0440502, -0.0826967, 0.0000206, 0.0001031, -0.0001653, + -0.0002593, 0.0003416, 0.0000063, -0.0000035, 0.0144891, + 0.0160548, 0.0931224, -0.9171997, -0.2316537, -0.0008947, + -0.0035780, -0.0056813, 0.0078514, -0.0003409, -0.0001520, + 0.0001445, -0.0000597, 0.0007132, 0.0034987, -0.0180595, + 0.1743763, 0.5675455, 0.1497072, 0.1740867, 0.0027133, + -0.0004911, 0.0000534, -0.0000092, -0.0498725, 0.0468219, + 0.4110387, -0.1153153, 0.0617102, 0.0052970, -1.0339644, + -0.0041994, 0.0010196, -0.0002770, -0.0006896, 0.0008877, + 0.0000223, -0.0000109, 0.0230789, 0.0249203, 0.1205088, + -0.5733180, -0.1379155, 0.7025233, 0.3468900, -0.2234750, + 0.3492052, -0.0398439, 0.0035158, -0.0019367, 0.0006263, + -0.0004389, -0.0022355, 0.0228285, -0.1021000, -0.0839308, + -0.5117118, 0.2449969, 0.6583887, 0.4093601, 0.0350382, + 0.0001836, 0.0216044, -0.0208689, -0.1813028, 0.0332073, + -0.2361289, 0.2336746, 0.4473546, -0.7750755, -0.2957747, + -0.0117599, -0.0060266, 0.0091395, -0.0003707, 0.0000523, + -0.0170852, -0.0182751, -0.0880124, 0.3037345, 0.0182506, + -0.1358468, -0.7774381, 0.5680195, 0.5397718, 0.2374484, + -0.0016545, 0.0031985, -0.0007358, 0.0088323, -0.0087541, + -0.0791650, 0.0051485, -0.2021387, 0.1344749, 0.1497841, + -0.6218167, -0.6458092, 1.7987180, 0.2953830, -0.4314743, + 0.0156985, -0.0013446, 0.0053763, 0.0057448, 0.0276365, + -0.0884720, 0.0010960, 0.0235501, 0.2815596, -0.0382135, + -0.1099874, -0.6280083, 0.2602240, 0.7459288, 0.2649131, + -0.0029369, 0.0027536, 0.0259641, -0.0036209, 0.0654362, + -0.0356080, -0.0473504, 0.2314581, 0.2493878, -0.5171862, + 1.0492647, -1.4033196, 1.2109880, 0.0337903}, std::vector{5, 5}, std::vector{5, 5})})}, {53, SlaterTypeAtom( @@ -3108,23 +4014,36 @@ static const std::map k99l_neutral{ 11.327208, 4.191130, 2.668132, 2.302372, 1.436633, 0.897975}, std::vector{1, 3, 1, 4, 3, 4, 2, 4, 4, 2, 3, 2, 2, 2}, - std::vector>{ - {0.0210910, -0.0436467, 0.0193995, 0.0082873, -0.0028487}, - {-0.0235692, 0.0433924, -0.0198191, -0.0086432, 0.0028272}, - {-0.9790037, 0.3957606, -0.1762111, -0.0784868, 0.0267557}, - {0.0303279, -0.1135201, 0.0386087, 0.0108011, -0.0052902}, - {0.0794190, -0.0341450, 0.2259894, 0.1177502, -0.0327946}, - {0.0074855, 0.1489421, -0.2644256, -0.2074903, 0.0701377}, - {-0.1355617, -1.0627837, 0.4732098, 0.1630886, -0.0531779}, - {0.0014779, 0.0002187, -0.7815536, -0.6407296, 0.2479146}, - {-0.0005014, -0.0003227, -0.2920549, -0.6592307, - 0.2646822}, - {0.0004004, 0.0007952, -0.0130934, 1.9855630, -0.4921759}, - {0.0005376, 0.0007992, -0.0072692, 0.5181791, 1.1406449}, - {-0.0007565, -0.0011659, 0.0115033, -0.7992448, - -1.5440675}, - {-0.0000101, -0.0000038, -0.0002506, 0.0179623, 1.2088763}, - {0.0000046, 0.0000036, 0.0000380, -0.0015257, 0.0294759}}, + std::vector{ + 0.0210910, -0.0235692, -0.9790037, 0.0303279, 0.0794190, + 0.0074855, -0.1355617, 0.0014779, -0.0005014, 0.0004004, + 0.0005376, -0.0007565, -0.0000101, 0.0000046, 0.0140379, + 0.0161272, 0.0932236, -0.9261995, -0.2227614, 0.0061060, + -0.0098136, -0.0071616, 0.0104386, -0.0008598, -0.0001304, + 0.0003745, -0.0002868, 0.0007323, 0.0034936, -0.0294994, + 0.1804500, 0.5807380, 0.1086146, 0.2060658, 0.0026186, + -0.0005043, 0.0000452, -0.0000121, -0.0436467, 0.0433924, + 0.3957606, -0.1135201, -0.0341450, 0.1489421, -1.0627837, + 0.0002187, -0.0003227, 0.0007952, 0.0007992, -0.0011659, + -0.0000038, 0.0000036, 0.0235585, 0.0264122, 0.1255009, + -0.5899244, -0.1360554, 0.4668668, 0.5427630, -0.2971175, + 0.4925415, -0.0721425, 0.0021008, -0.0041354, 0.0029821, + -0.0004544, -0.0022398, 0.0330601, -0.1129370, -0.0728984, + -0.5296807, 0.2335904, 0.7203740, 0.3707250, 0.0165929, + -0.0001881, 0.0193995, -0.0198191, -0.1762111, 0.0386087, + 0.2259894, -0.2644256, 0.4732098, -0.7815536, -0.2920549, + -0.0130934, -0.0072692, 0.0115033, -0.0002506, 0.0000380, + -0.0185441, -0.0205994, -0.0973088, 0.3299415, 0.0185145, + 0.2243914, -1.0172720, 0.9310447, -0.2390633, 0.5531025, + 0.0035396, 0.0009474, -0.0003325, 0.0082873, -0.0086432, + -0.0784868, 0.0108011, 0.1177502, -0.2074903, 0.1630886, + -0.6407296, -0.6592307, 1.9855630, 0.5181791, -0.7992448, + 0.0179623, -0.0015257, 0.0065216, 0.0072266, 0.0341602, + -0.1049812, 0.0039554, -0.1161332, 0.4048012, -0.1112487, + 0.2763217, -0.9278147, 0.6651689, 0.7272596, -0.1331586, + -0.0028487, 0.0028272, 0.0267557, -0.0052902, -0.0327946, + 0.0701377, -0.0531779, 0.2479146, 0.2646822, -0.4921759, + 1.1406449, -1.5440675, 1.2088763, 0.0294759}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -3134,20 +4053,36 @@ static const std::map k99l_neutral{ 4.277522, 3.458100, 1.408252, 0.963088, 0.897975}, std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 2, 2, 2}, - std::vector>{ - {0.0140379, 0.0235585, -0.0185441, 0.0065216}, - {0.0161272, 0.0264122, -0.0205994, 0.0072266}, - {0.0932236, 0.1255009, -0.0973088, 0.0341602}, - {-0.9261995, -0.5899244, 0.3299415, -0.1049812}, - {-0.2227614, -0.1360554, 0.0185145, 0.0039554}, - {0.0061060, 0.4668668, 0.2243914, -0.1161332}, - {-0.0098136, 0.5427630, -1.0172720, 0.4048012}, - {-0.0071616, -0.2971175, 0.9310447, -0.1112487}, - {0.0104386, 0.4925415, -0.2390633, 0.2763217}, - {-0.0008598, -0.0721425, 0.5531025, -0.9278147}, - {-0.0001304, 0.0021008, 0.0035396, 0.6651689}, - {0.0003745, -0.0041354, 0.0009474, 0.7272596}, - {-0.0002868, 0.0029821, -0.0003325, -0.1331586}}, + std::vector{ + 0.0210910, -0.0235692, -0.9790037, 0.0303279, 0.0794190, + 0.0074855, -0.1355617, 0.0014779, -0.0005014, 0.0004004, + 0.0005376, -0.0007565, -0.0000101, 0.0000046, 0.0140379, + 0.0161272, 0.0932236, -0.9261995, -0.2227614, 0.0061060, + -0.0098136, -0.0071616, 0.0104386, -0.0008598, -0.0001304, + 0.0003745, -0.0002868, 0.0007323, 0.0034936, -0.0294994, + 0.1804500, 0.5807380, 0.1086146, 0.2060658, 0.0026186, + -0.0005043, 0.0000452, -0.0000121, -0.0436467, 0.0433924, + 0.3957606, -0.1135201, -0.0341450, 0.1489421, -1.0627837, + 0.0002187, -0.0003227, 0.0007952, 0.0007992, -0.0011659, + -0.0000038, 0.0000036, 0.0235585, 0.0264122, 0.1255009, + -0.5899244, -0.1360554, 0.4668668, 0.5427630, -0.2971175, + 0.4925415, -0.0721425, 0.0021008, -0.0041354, 0.0029821, + -0.0004544, -0.0022398, 0.0330601, -0.1129370, -0.0728984, + -0.5296807, 0.2335904, 0.7203740, 0.3707250, 0.0165929, + -0.0001881, 0.0193995, -0.0198191, -0.1762111, 0.0386087, + 0.2259894, -0.2644256, 0.4732098, -0.7815536, -0.2920549, + -0.0130934, -0.0072692, 0.0115033, -0.0002506, 0.0000380, + -0.0185441, -0.0205994, -0.0973088, 0.3299415, 0.0185145, + 0.2243914, -1.0172720, 0.9310447, -0.2390633, 0.5531025, + 0.0035396, 0.0009474, -0.0003325, 0.0082873, -0.0086432, + -0.0784868, 0.0108011, 0.1177502, -0.2074903, 0.1630886, + -0.6407296, -0.6592307, 1.9855630, 0.5181791, -0.7992448, + 0.0179623, -0.0015257, 0.0065216, 0.0072266, 0.0341602, + -0.1049812, 0.0039554, -0.1161332, 0.4048012, -0.1112487, + 0.2763217, -0.9278147, 0.6651689, 0.7272596, -0.1331586, + -0.0028487, 0.0028272, 0.0267557, -0.0052902, -0.0327946, + 0.0701377, -0.0531779, 0.2479146, 0.2646822, -0.4921759, + 1.1406449, -1.5440675, 1.2088763, 0.0294759}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 2}), SlaterTypeAtomicShell( 2, @@ -3155,15 +4090,34 @@ static const std::map k99l_neutral{ 12.624386, 10.217388, 8.680013, 4.627159, 3.093797, 1.795536, 0.897975}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, - std::vector>{{0.0007323, -0.0004544}, - {0.0034936, -0.0022398}, - {-0.0294994, 0.0330601}, - {0.1804500, -0.1129370}, - {0.5807380, -0.0728984}, - {0.1086146, -0.5296807}, - {0.2060658, 0.2335904}, - {0.0026186, 0.7203740}, - {-0.0005043, 0.3707250}, - {0.0000452, 0.0165929}, - {-0.0000121, -0.0001881}}, + std::vector{ + 0.0210910, -0.0235692, -0.9790037, 0.0303279, 0.0794190, + 0.0074855, -0.1355617, 0.0014779, -0.0005014, 0.0004004, + 0.0005376, -0.0007565, -0.0000101, 0.0000046, 0.0140379, + 0.0161272, 0.0932236, -0.9261995, -0.2227614, 0.0061060, + -0.0098136, -0.0071616, 0.0104386, -0.0008598, -0.0001304, + 0.0003745, -0.0002868, 0.0007323, 0.0034936, -0.0294994, + 0.1804500, 0.5807380, 0.1086146, 0.2060658, 0.0026186, + -0.0005043, 0.0000452, -0.0000121, -0.0436467, 0.0433924, + 0.3957606, -0.1135201, -0.0341450, 0.1489421, -1.0627837, + 0.0002187, -0.0003227, 0.0007952, 0.0007992, -0.0011659, + -0.0000038, 0.0000036, 0.0235585, 0.0264122, 0.1255009, + -0.5899244, -0.1360554, 0.4668668, 0.5427630, -0.2971175, + 0.4925415, -0.0721425, 0.0021008, -0.0041354, 0.0029821, + -0.0004544, -0.0022398, 0.0330601, -0.1129370, -0.0728984, + -0.5296807, 0.2335904, 0.7203740, 0.3707250, 0.0165929, + -0.0001881, 0.0193995, -0.0198191, -0.1762111, 0.0386087, + 0.2259894, -0.2644256, 0.4732098, -0.7815536, -0.2920549, + -0.0130934, -0.0072692, 0.0115033, -0.0002506, 0.0000380, + -0.0185441, -0.0205994, -0.0973088, 0.3299415, 0.0185145, + 0.2243914, -1.0172720, 0.9310447, -0.2390633, 0.5531025, + 0.0035396, 0.0009474, -0.0003325, 0.0082873, -0.0086432, + -0.0784868, 0.0108011, 0.1177502, -0.2074903, 0.1630886, + -0.6407296, -0.6592307, 1.9855630, 0.5181791, -0.7992448, + 0.0179623, -0.0015257, 0.0065216, 0.0072266, 0.0341602, + -0.1049812, 0.0039554, -0.1161332, 0.4048012, -0.1112487, + 0.2763217, -0.9278147, 0.6651689, 0.7272596, -0.1331586, + -0.0028487, 0.0028272, 0.0267557, -0.0052902, -0.0327946, + 0.0701377, -0.0531779, 0.2479146, 0.2646822, -0.4921759, + 1.1406449, -1.5440675, 1.2088763, 0.0294759}, std::vector{5, 5}, std::vector{5, 5})})}}; From b161f0495a343c553fd230a71f304654d9631932 Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Tue, 15 Aug 2023 15:39:51 -0700 Subject: [PATCH 10/21] Rewrite evaluation code --- .../atomic_densities/SlaterAtomicShell.hpp | 99 +++++++++++-------- 1 file changed, 58 insertions(+), 41 deletions(-) diff --git a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp index 978c605..71f7816 100644 --- a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp +++ b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp @@ -42,14 +42,16 @@ class SlaterTypeAtomicShell { // Size checks assert(exponents_.size() == quantum_numbers_.size()); assert(exponents_.size() == orbital_coefficients_.size()); - assert(alpha_occupations_.size()*exponents_.size() == orbital_coefficients_.size()); - assert(beta_occupations_.size()*exponents_.size() == orbital_coefficients_.size()); + assert(alpha_occupations_.size() * exponents_.size() == + orbital_coefficients_.size()); + assert(beta_occupations_.size() * exponents_.size() == + orbital_coefficients_.size()); // Basis function normalization factors normalization_.resize(exponents_.size()); for(size_t ix = 0; ix < exponents_.size(); ix++) { normalization_[ix] = std::pow(2.0 * exponents_[ix], quantum_numbers_[ix] + 0.5) * - IntegratorXX::factorial(2 * quantum_numbers_[ix]); + IntegratorXX::factorial(2 * quantum_numbers_[ix]); } }; @@ -67,30 +69,17 @@ class SlaterTypeAtomicShell { } } - /// Evaluates the basis functions; does memory allocation - std::vector evaluate_basis_functions(double r) { - std::vector bf(exponents_.size()); - evaluate_basis_functions(r, bf.data()); - return bf; - } - /// Evaluates the orbitals' values void evaluate_orbitals(const double *bf, double *orbs) { for(size_t iorb = 0; iorb < alpha_occupations_.size(); iorb++) { orbs[iorb] = 0.0; for(size_t ix = 0; ix < exponents_.size(); ix++) - orbs[iorb] += bf[ix] * orbital_coefficients_[iorb*alpha_occupations_.size() + ix]; + orbs[iorb] += + bf[ix] * + orbital_coefficients_[iorb * alpha_occupations_.size() + ix]; } } - /// Same but with allocations - std::vector evaluate_orbitals(double r) { - std::vector bf(evaluate_basis_functions(r)); - std::vector orbs(orbital_coefficients_.size()); - evaluate_orbitals(bf.data(), orbs.data()); - return orbs; - } - /// Helper to evaluate electron densities double evaluate_density(const double *orbs, const int_container &occs) { double density = 0.0; @@ -107,23 +96,11 @@ class SlaterTypeAtomicShell { return evaluate_density(orbs, alpha_occupations_); } - /// Evaluates alpha electron density; computes orbitals - double evaluate_alpha_density(double r) { - std::vector orbs(evaluate_orbitals(r)); - return evaluate_alpha_density(orbs.data()); - } - /// Evaluates beta electron density from computed orbitals double evaluate_beta_density(const double *orbs) { return evaluate_density(orbs, beta_occupations_); } - /// Evaluates beta electron density; computes orbitals - double evaluate_beta_density(double r) { - std::vector orbs(evaluate_orbitals(r)); - return evaluate_beta_density(orbs.data()); - } - /// Evaluate density gradient double evaluate_alpha_density_gradient(double r); /// Evaluate density gradient @@ -156,7 +133,7 @@ class SlaterTypeAtomicShell { } /// Fetch orbital coefficient of ix:th basis function in iorb:th orbital auto quantum_number(size_t ix, size_t iorb) const { - return orbital_coefficients_[iorb*exponents_.size()+ix]; + return orbital_coefficients_[iorb * exponents_.size() + ix]; } }; @@ -174,21 +151,61 @@ class SlaterTypeAtom { /// Deconstructor ~SlaterTypeAtom(){}; + /// Determine maximum number of basis functions + auto maximum_number_of_basis_functions() { + size_t max_bf = 0; + for(auto shell : shells_) + max_bf = std::max(max_bf, shell.number_of_basis_functions()); + return max_bf; + } + + /// Determine maximum number of orbitals + auto maximum_number_of_orbitals() { + size_t max_orb = 0; + for(auto shell : shells_) + max_orb = std::max(max_orb, shell.number_of_orbitals()); + return max_orb; + } + + /// Get shells + auto shells() const { return shells_; } + /// Get i:th shell + auto shell(size_t i) const { return shells_[i]; } +}; + +/// Helper class for evaluating orbitals +class SlaterEvaluator { + /// Atom + SlaterTypeAtom atom_; + /// Array for basis function data + std::vector bf_; + /// Array for orbital data + std::vector orbs_; + + public: + SlaterEvaluator(const SlaterTypeAtom &atom) : atom_(atom) { + bf_.resize(atom_.maximum_number_of_basis_functions()); + orbs_.resize(atom_.maximum_number_of_orbitals()); + } + /// Evaluate density - double evaluate_alpha_density(double r) const { + double evaluate_alpha_density(double r) { double density = 0.0; - for(auto shell : shells_) density += shell.evaluate_alpha_density(r); + for(auto shell : atom_.shells()) { + shell.evaluate_basis_functions(r, bf_.data()); + shell.evaluate_orbitals(bf_.data(), orbs_.data()); + density += shell.evaluate_alpha_density(orbs_.data()); + } return density; } /// Evaluate density - double evaluate_beta_density(double r) const { + double evaluate_beta_density(double r) { double density = 0.0; - for(auto shell : shells_) density += shell.evaluate_beta_density(r); + for(auto shell : atom_.shells()) { + shell.evaluate_basis_functions(r, bf_.data()); + shell.evaluate_orbitals(bf_.data(), orbs_.data()); + density += shell.evaluate_alpha_density(orbs_.data()); + } return density; } - - /// Get shells - auto *shells() const { return shells_.data(); } - /// Get i:th shell - auto shell(size_t i) const { return shells_[i]; } }; From 3ae64dbb127a40e32623cedc02e7a6399a8a9860 Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Tue, 15 Aug 2023 15:41:05 -0700 Subject: [PATCH 11/21] Don't use abs followed by square --- include/integratorxx/atomic_densities/SlaterAtomicShell.hpp | 4 +--- 1 file changed, 1 insertion(+), 3 deletions(-) diff --git a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp index 71f7816..a9571d1 100644 --- a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp +++ b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp @@ -84,9 +84,7 @@ class SlaterTypeAtomicShell { double evaluate_density(const double *orbs, const int_container &occs) { double density = 0.0; for(size_t iorb = 0; iorb < occs.size(); iorb++) { - double orbital_density = std::abs(orbs[iorb]); - orbital_density *= orbital_density; - density += occs[iorb] * orbital_density; + density += occs[iorb] * orbs[iorb]*orbs[iorb]; } return density; } From 7e80fcd14b8e8ac0af3e954149e6424c03e70182 Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Thu, 21 Sep 2023 11:16:25 +0300 Subject: [PATCH 12/21] Implement missing functions --- .../atomic_densities/SlaterAtomicShell.hpp | 178 ++++++++++++++++-- 1 file changed, 166 insertions(+), 12 deletions(-) diff --git a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp index a9571d1..4974399 100644 --- a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp +++ b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp @@ -69,6 +69,31 @@ class SlaterTypeAtomicShell { } } + /// Evaluates the basis function gradients + void evaluate_basis_function_gradients(double r, double *array) { + for(size_t ix = 0; ix < exponents_.size(); ix++) { + array[ix] = -exponents_[ix]*std::pow(r, quantum_numbers_[ix] - 1); + if(quantum_numbers_[ix] > 0) { + array[ix] += (quantum_numbers_[ix]-1)*std::pow(r, quantum_numbers_[ix] - 2); + } + array[ix] *= normalization_[ix]*std::exp(-exponents_[ix] * r); + } + } + + /// Evaluates the basis function second derivatives + void evaluate_basis_function_laplacians(double r, double *array) { + for(size_t ix = 0; ix < exponents_.size(); ix++) { + array[ix] = exponents_[ix]*exponents_[ix]*std::pow(r, quantum_numbers_[ix] - 1); + if(quantum_numbers_[ix] > 1) { + array[ix] -= 2.0*exponents_[ix]*(quantum_numbers_[ix]-1)*std::pow(r, quantum_numbers_[ix] - 2); + if(quantum_numbers_[ix] > 2) { + array[ix] += (quantum_numbers_[ix]*quantum_numbers_[ix] - 3*quantum_numbers_[ix] + 2)*std::pow(r, quantum_numbers_[ix] - 3); + } + } + array[ix] *= normalization_[ix]*std::exp(-exponents_[ix] * r); + } + } + /// Evaluates the orbitals' values void evaluate_orbitals(const double *bf, double *orbs) { for(size_t iorb = 0; iorb < alpha_occupations_.size(); iorb++) { @@ -89,6 +114,33 @@ class SlaterTypeAtomicShell { return density; } + /// Helper to evaluate electron density gradient + double evaluate_density_gradient(const double *orbs, const double *dorbs, const int_container &occs) { + double gradient = 0.0; + for(size_t iorb = 0; iorb < occs.size(); iorb++) { + gradient += 2.0*occs[iorb] * orbs[iorb]*dorbs[iorb]; + } + return gradient; + } + + /// Helper to evaluate electron density gradient + double evaluate_tau(const double *dorbs, const int_container &occs) { + double tau = 0.0; + for(size_t iorb = 0; iorb < occs.size(); iorb++) { + tau += occs[iorb] * dorbs[iorb]*dorbs[iorb]; + } + return tau; + } + + /// Helper to evaluate electron density laplacian + double evaluate_density_laplacian(const double *orbs, const double *dorbs, const double *lorbs, const int_container &occs) { + double lapl = 0.0; + for(size_t iorb = 0; iorb < occs.size(); iorb++) { + lapl += 2.0*occs[iorb] * (dorbs[iorb]*dorbs[iorb] + orbs[iorb]*lorbs[iorb]); + } + return lapl; + } + /// Evaluates alpha electron density from computed orbitals double evaluate_alpha_density(const double *orbs) { return evaluate_density(orbs, alpha_occupations_); @@ -99,18 +151,35 @@ class SlaterTypeAtomicShell { return evaluate_density(orbs, beta_occupations_); } - /// Evaluate density gradient - double evaluate_alpha_density_gradient(double r); - /// Evaluate density gradient - double evaluate_beta_density_gradient(double r); - /// Evaluate kinetic energy density tau - double evaluate_alpha_kinetic_energy_density(double r); - /// Evaluate kinetic energy density tau - double evaluate_beta_kinetic_energy_density(double r); - /// Evaluate density Laplacian - double evaluate_alpha_density_laplacian(double r); - /// Evaluate density Laplacian - double evaluate_beta_density_laplacian(double r); + /// Evaluates alpha electron density from computed orbitals + double evaluate_alpha_density_gradient(const double *orbs, const double *dorbs) { + return evaluate_density_gradient(orbs, dorbs, alpha_occupations_); + } + + /// Evaluates beta electron density from computed orbitals + double evaluate_beta_density_gradient(const double *orbs, const double *dorbs) { + return evaluate_density_gradient(orbs, dorbs, beta_occupations_); + } + + /// Evaluates alpha electron density from computed orbitals + double evaluate_alpha_tau(const double *dorbs) { + return evaluate_tau(dorbs, alpha_occupations_); + } + + /// Evaluates beta electron density from computed orbitals + double evaluate_beta_tau(const double *dorbs) { + return evaluate_tau(dorbs, beta_occupations_); + } + + /// Evaluates alpha electron density from computed orbitals + double evaluate_alpha_density_laplacian(const double *orbs, const double *dorbs, const double *lorbs) { + return evaluate_density_laplacian(orbs, dorbs, lorbs, alpha_occupations_); + } + + /// Evaluates beta electron density from computed orbitals + double evaluate_beta_density_laplacian(const double *orbs, const double *dorbs, const double *lorbs) { + return evaluate_density_laplacian(orbs, dorbs, lorbs, beta_occupations_); + } /// Return angular momentum auto angular_momentum() const { return angular_momentum_; } @@ -177,13 +246,26 @@ class SlaterEvaluator { SlaterTypeAtom atom_; /// Array for basis function data std::vector bf_; + /// Array for basis function gradient data + std::vector df_; + /// Array for basis function laplacian data + std::vector lf_; + /// Array for orbital data std::vector orbs_; + /// Array for orbital gradient data + std::vector dorbs_; + /// Array for orbital laplacian data + std::vector lorbs_; public: SlaterEvaluator(const SlaterTypeAtom &atom) : atom_(atom) { bf_.resize(atom_.maximum_number_of_basis_functions()); + df_.resize(atom_.maximum_number_of_basis_functions()); + lf_.resize(atom_.maximum_number_of_basis_functions()); orbs_.resize(atom_.maximum_number_of_orbitals()); + dorbs_.resize(atom_.maximum_number_of_orbitals()); + lorbs_.resize(atom_.maximum_number_of_orbitals()); } /// Evaluate density @@ -206,4 +288,76 @@ class SlaterEvaluator { } return density; } + /// Evaluate density gradient + double evaluate_alpha_density_gradient(double r) { + double gradient = 0.0; + for(auto shell : atom_.shells()) { + shell.evaluate_basis_functions(r, bf_.data()); + shell.evaluate_basis_function_gradients(r, df_.data()); + shell.evaluate_orbitals(bf_.data(), orbs_.data()); + shell.evaluate_orbitals(df_.data(), dorbs_.data()); + gradient += shell.evaluate_alpha_density_gradient(orbs_.data(), dorbs_.data()); + } + return gradient; + } + /// Evaluate density gradient + double evaluate_beta_density_gradient(double r) { + double gradient = 0.0; + for(auto shell : atom_.shells()) { + shell.evaluate_basis_functions(r, bf_.data()); + shell.evaluate_basis_function_gradients(r, df_.data()); + shell.evaluate_orbitals(bf_.data(), orbs_.data()); + shell.evaluate_orbitals(df_.data(), dorbs_.data()); + gradient += shell.evaluate_alpha_density_gradient(orbs_.data(), dorbs_.data()); + } + return gradient; + } + /// Evaluate kinetic energy density + double evaluate_alpha_tau(double r) { + double tau = 0.0; + for(auto shell : atom_.shells()) { + shell.evaluate_basis_function_gradients(r, df_.data()); + shell.evaluate_orbitals(df_.data(), dorbs_.data()); + tau += shell.evaluate_alpha_tau(dorbs_.data()); + } + return tau; + } + /// Evaluate kinetic energy density + double evaluate_beta_tau(double r) { + double tau = 0.0; + for(auto shell : atom_.shells()) { + shell.evaluate_basis_function_gradients(r, df_.data()); + shell.evaluate_orbitals(df_.data(), dorbs_.data()); + tau += shell.evaluate_beta_tau(dorbs_.data()); + } + return tau; + } + /// Evaluate density laplacian + double evaluate_alpha_density_laplacian(double r) { + double lapl = 0.0; + for(auto shell : atom_.shells()) { + shell.evaluate_basis_functions(r, bf_.data()); + shell.evaluate_basis_function_gradients(r, df_.data()); + shell.evaluate_basis_function_laplacians(r, lf_.data()); + shell.evaluate_orbitals(bf_.data(), orbs_.data()); + shell.evaluate_orbitals(df_.data(), dorbs_.data()); + shell.evaluate_orbitals(lf_.data(), lorbs_.data()); + lapl += shell.evaluate_alpha_density_laplacian(orbs_.data(), dorbs_.data(), lorbs_.data()); + } + return lapl; + } + /// Evaluate density laplacian + double evaluate_beta_density_laplacian(double r) { + double lapl = 0.0; + for(auto shell : atom_.shells()) { + shell.evaluate_basis_functions(r, bf_.data()); + shell.evaluate_basis_function_gradients(r, df_.data()); + shell.evaluate_basis_function_laplacians(r, lf_.data()); + shell.evaluate_orbitals(bf_.data(), orbs_.data()); + shell.evaluate_orbitals(df_.data(), dorbs_.data()); + shell.evaluate_orbitals(lf_.data(), lorbs_.data()); + lapl += shell.evaluate_beta_density_laplacian(orbs_.data(), dorbs_.data(), lorbs_.data()); + } + return lapl; + } }; From e57c1839ea62981e3318d8a26f46308985e0b853 Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Thu, 21 Sep 2023 12:12:36 +0300 Subject: [PATCH 13/21] Atomic data hadn't been parsed correctly --- .../atomic_densities/k00heavy.cpp | 8401 ++++------------- .../atomic_densities/k99l_anion.cpp | 3137 ++---- .../atomic_densities/k99l_cation.cpp | 3177 ++----- .../atomic_densities/k99l_neutral.cpp | 3329 ++----- 4 files changed, 4385 insertions(+), 13659 deletions(-) diff --git a/include/integratorxx/atomic_densities/k00heavy.cpp b/include/integratorxx/atomic_densities/k00heavy.cpp index 5cd286e..8190c6b 100644 --- a/include/integratorxx/atomic_densities/k00heavy.cpp +++ b/include/integratorxx/atomic_densities/k00heavy.cpp @@ -19,33 +19,22 @@ static const std::map k00heavy{ 0.390475}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0377623, 0.9551564, 0.0098484, 0.0016466, -0.0009236, - 0.0007609, -0.0006588, 0.0002115, -0.0001554, 0.0000453, - -0.0000218, 0.0000036, -0.0000021, 0.0210501, 0.8198700, - 0.1878594, 0.0093039, -0.0058215, 0.0008863, -0.0003720, - 0.0000783, -0.0000195, 0.0000078, 0.0074132, 0.4361883, - 0.4775524, 0.1684697, 0.0012654, 0.0011730, -0.0002517, - 0.0103858, -0.3460218, -0.2411602, 0.9740101, 0.2843564, - 0.0266942, -0.0151287, 0.0018900, -0.0013985, 0.0003806, - -0.0001726, 0.0000280, -0.0000164, -0.0073758, -0.3941551, - -0.3249796, -0.3910175, 1.3221003, 0.3695076, 0.0035781, - 0.0003709, -0.0001195, 0.0000376, -0.0025615, -0.1930536, - -0.2057559, -0.1179374, 0.4341816, 0.6417053, 0.1309576, - -0.0044410, 0.1549825, 0.1176682, -0.4700583, -0.3799401, - 0.4918863, 0.7577563, 0.0371581, -0.0170224, 0.0030623, - -0.0013938, 0.0002044, -0.0001189, 0.0037098, 0.1755499, - 0.2250350, 0.3933548, -0.9500830, -0.4769754, 1.0868046, - 0.2793788, 0.0095076, -0.0019457, 0.0008170, -0.0695741, - -0.0581946, 0.2253993, 0.1903026, 0.1358413, -1.1867227, - 1.1149583, 0.2712921, 0.0032891, 0.0004197, -0.0000297, - 0.0000144, -0.0015482, -0.0576959, -0.0958059, -0.1917067, - 0.4178221, 0.1571339, -0.4645357, -0.2648592, 0.7363377, - 0.4728437, -0.0005962, 0.0263093, 0.0209939, -0.0827492, - -0.0742903, -0.0825567, 0.5211043, -0.4306240, -0.4760294, - 0.7797928, 0.5114934, 0.0007642, 0.0000802, -0.0000189, - -0.0057221, -0.0051315, 0.0194272, 0.0158226, 0.0253313, - -0.1272332, 0.1068061, 0.1109156, -0.1899775, -0.1956432, - 1.0078373, 0.0502065}, + 0.0377623, 0.0103858, -0.0044410, 0.0008170, -0.0005962, + -0.0000189, 0.9551564, -0.3460218, 0.1549825, -0.0695741, + 0.0263093, -0.0057221, 0.0098484, -0.2411602, 0.1176682, + -0.0581946, 0.0209939, -0.0051315, 0.0016466, 0.9740101, + -0.4700583, 0.2253993, -0.0827492, 0.0194272, -0.0009236, + 0.2843564, -0.3799401, 0.1903026, -0.0742903, 0.0158226, + 0.0007609, 0.0266942, 0.4918863, 0.1358413, -0.0825567, + 0.0253313, -0.0006588, -0.0151287, 0.7577563, -1.1867227, + 0.5211043, -0.1272332, 0.0002115, 0.0018900, 0.0371581, + 1.1149583, -0.4306240, 0.1068061, -0.0001554, -0.0013985, + -0.0170224, 0.2712921, -0.4760294, 0.1109156, 0.0000453, + 0.0003806, 0.0030623, 0.0032891, 0.7797928, -0.1899775, + -0.0000218, -0.0001726, -0.0013938, 0.0004197, 0.5114934, + -0.1956432, 0.0000036, 0.0000280, 0.0002044, -0.0000297, + 0.0007642, 1.0078373, -0.0000021, -0.0000164, -0.0001189, + 0.0000144, 0.0000802, 0.0502065}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -55,33 +44,14 @@ static const std::map k00heavy{ 2.159681, 1.445617}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - 0.0377623, 0.9551564, 0.0098484, 0.0016466, -0.0009236, - 0.0007609, -0.0006588, 0.0002115, -0.0001554, 0.0000453, - -0.0000218, 0.0000036, -0.0000021, 0.0210501, 0.8198700, - 0.1878594, 0.0093039, -0.0058215, 0.0008863, -0.0003720, - 0.0000783, -0.0000195, 0.0000078, 0.0074132, 0.4361883, - 0.4775524, 0.1684697, 0.0012654, 0.0011730, -0.0002517, - 0.0103858, -0.3460218, -0.2411602, 0.9740101, 0.2843564, - 0.0266942, -0.0151287, 0.0018900, -0.0013985, 0.0003806, - -0.0001726, 0.0000280, -0.0000164, -0.0073758, -0.3941551, - -0.3249796, -0.3910175, 1.3221003, 0.3695076, 0.0035781, - 0.0003709, -0.0001195, 0.0000376, -0.0025615, -0.1930536, - -0.2057559, -0.1179374, 0.4341816, 0.6417053, 0.1309576, - -0.0044410, 0.1549825, 0.1176682, -0.4700583, -0.3799401, - 0.4918863, 0.7577563, 0.0371581, -0.0170224, 0.0030623, - -0.0013938, 0.0002044, -0.0001189, 0.0037098, 0.1755499, - 0.2250350, 0.3933548, -0.9500830, -0.4769754, 1.0868046, - 0.2793788, 0.0095076, -0.0019457, 0.0008170, -0.0695741, - -0.0581946, 0.2253993, 0.1903026, 0.1358413, -1.1867227, - 1.1149583, 0.2712921, 0.0032891, 0.0004197, -0.0000297, - 0.0000144, -0.0015482, -0.0576959, -0.0958059, -0.1917067, - 0.4178221, 0.1571339, -0.4645357, -0.2648592, 0.7363377, - 0.4728437, -0.0005962, 0.0263093, 0.0209939, -0.0827492, - -0.0742903, -0.0825567, 0.5211043, -0.4306240, -0.4760294, - 0.7797928, 0.5114934, 0.0007642, 0.0000802, -0.0000189, - -0.0057221, -0.0051315, 0.0194272, 0.0158226, 0.0253313, - -0.1272332, 0.1068061, 0.1109156, -0.1899775, -0.1956432, - 1.0078373, 0.0502065}, + 0.0210501, -0.0073758, 0.0037098, -0.0015482, 0.8198700, + -0.3941551, 0.1755499, -0.0576959, 0.1878594, -0.3249796, + 0.2250350, -0.0958059, 0.0093039, -0.3910175, 0.3933548, + -0.1917067, -0.0058215, 1.3221003, -0.9500830, 0.4178221, + 0.0008863, 0.3695076, -0.4769754, 0.1571339, -0.0003720, + 0.0035781, 1.0868046, -0.4645357, 0.0000783, 0.0003709, + 0.2793788, -0.2648592, -0.0000195, -0.0001195, 0.0095076, + 0.7363377, 0.0000078, 0.0000376, -0.0019457, 0.4728437}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -89,33 +59,9 @@ static const std::map k00heavy{ 7.919345, 5.157647, 3.330606}, std::vector{3, 3, 4, 4, 4, 4, 4}, std::vector{ - 0.0377623, 0.9551564, 0.0098484, 0.0016466, -0.0009236, - 0.0007609, -0.0006588, 0.0002115, -0.0001554, 0.0000453, - -0.0000218, 0.0000036, -0.0000021, 0.0210501, 0.8198700, - 0.1878594, 0.0093039, -0.0058215, 0.0008863, -0.0003720, - 0.0000783, -0.0000195, 0.0000078, 0.0074132, 0.4361883, - 0.4775524, 0.1684697, 0.0012654, 0.0011730, -0.0002517, - 0.0103858, -0.3460218, -0.2411602, 0.9740101, 0.2843564, - 0.0266942, -0.0151287, 0.0018900, -0.0013985, 0.0003806, - -0.0001726, 0.0000280, -0.0000164, -0.0073758, -0.3941551, - -0.3249796, -0.3910175, 1.3221003, 0.3695076, 0.0035781, - 0.0003709, -0.0001195, 0.0000376, -0.0025615, -0.1930536, - -0.2057559, -0.1179374, 0.4341816, 0.6417053, 0.1309576, - -0.0044410, 0.1549825, 0.1176682, -0.4700583, -0.3799401, - 0.4918863, 0.7577563, 0.0371581, -0.0170224, 0.0030623, - -0.0013938, 0.0002044, -0.0001189, 0.0037098, 0.1755499, - 0.2250350, 0.3933548, -0.9500830, -0.4769754, 1.0868046, - 0.2793788, 0.0095076, -0.0019457, 0.0008170, -0.0695741, - -0.0581946, 0.2253993, 0.1903026, 0.1358413, -1.1867227, - 1.1149583, 0.2712921, 0.0032891, 0.0004197, -0.0000297, - 0.0000144, -0.0015482, -0.0576959, -0.0958059, -0.1917067, - 0.4178221, 0.1571339, -0.4645357, -0.2648592, 0.7363377, - 0.4728437, -0.0005962, 0.0263093, 0.0209939, -0.0827492, - -0.0742903, -0.0825567, 0.5211043, -0.4306240, -0.4760294, - 0.7797928, 0.5114934, 0.0007642, 0.0000802, -0.0000189, - -0.0057221, -0.0051315, 0.0194272, 0.0158226, 0.0253313, - -0.1272332, 0.1068061, 0.1109156, -0.1899775, -0.1956432, - 1.0078373, 0.0502065}, + 0.0074132, -0.0025615, 0.4361883, -0.1930536, 0.4775524, + -0.2057559, 0.1684697, -0.1179374, 0.0012654, 0.4341816, + 0.0011730, 0.6417053, -0.0002517, 0.1309576}, std::vector{5, 5}, std::vector{5, 5})})}, {56, SlaterTypeAtom( @@ -137,33 +83,22 @@ static const std::map k00heavy{ 0.594012}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0389526, 0.9543018, 0.0093847, 0.0017129, -0.0009738, - 0.0008856, -0.0007812, 0.0002732, -0.0002040, 0.0000567, - -0.0000347, 0.0000098, -0.0000055, 0.0199630, 0.8182538, - 0.1904196, 0.0088858, -0.0051839, 0.0007757, -0.0003682, - 0.0000721, -0.0000163, 0.0000067, 0.0073496, 0.4383067, - 0.4826192, 0.1653351, -0.0045282, 0.0016290, -0.0003184, - 0.0107795, -0.3471179, -0.2417351, 0.9799271, 0.2791374, - 0.0276330, -0.0165055, 0.0022935, -0.0017122, 0.0004395, - -0.0002562, 0.0000700, -0.0000390, -0.0070187, -0.3947519, - -0.3291007, -0.3918549, 1.3375133, 0.3584581, 0.0017990, - 0.0008247, -0.0002131, 0.0000801, -0.0025622, -0.1985296, - -0.2122128, -0.1491822, 0.4345895, 0.6594324, 0.1440156, - -0.0045627, 0.1559313, 0.1185820, -0.4750104, -0.3811963, - 0.5106202, 0.7406760, 0.0433847, -0.0213837, 0.0034288, - -0.0019941, 0.0005034, -0.0002781, 0.0035009, 0.1783800, - 0.2243391, 0.3801198, -0.9427099, -0.5023057, 1.0980750, - 0.2931051, 0.0099021, -0.0025364, 0.0008967, -0.0707771, - -0.0591276, 0.2298952, 0.1937714, 0.1718973, -1.2473274, - 1.0716014, 0.3266426, 0.0074697, -0.0016966, 0.0003105, - -0.0001590, -0.0015386, -0.0628028, -0.0999990, -0.1931070, - 0.4335618, 0.1814481, -0.5040309, -0.3034165, 0.9052275, - 0.3249073, -0.0006995, 0.0281535, 0.0223137, -0.0884563, - -0.0798378, -0.1036767, 0.5754007, -0.3781625, -0.5843751, - 1.0042665, 0.3002312, -0.0031825, 0.0015204, 0.0000743, - -0.0075747, -0.0064325, 0.0248914, 0.0212647, 0.0352075, - -0.1683729, 0.1084627, 0.1781953, -0.3055246, -0.2247028, - 0.6849016, 0.4392419}, + 0.0389526, 0.0107795, -0.0045627, 0.0008967, -0.0006995, + 0.0000743, 0.9543018, -0.3471179, 0.1559313, -0.0707771, + 0.0281535, -0.0075747, 0.0093847, -0.2417351, 0.1185820, + -0.0591276, 0.0223137, -0.0064325, 0.0017129, 0.9799271, + -0.4750104, 0.2298952, -0.0884563, 0.0248914, -0.0009738, + 0.2791374, -0.3811963, 0.1937714, -0.0798378, 0.0212647, + 0.0008856, 0.0276330, 0.5106202, 0.1718973, -0.1036767, + 0.0352075, -0.0007812, -0.0165055, 0.7406760, -1.2473274, + 0.5754007, -0.1683729, 0.0002732, 0.0022935, 0.0433847, + 1.0716014, -0.3781625, 0.1084627, -0.0002040, -0.0017122, + -0.0213837, 0.3266426, -0.5843751, 0.1781953, 0.0000567, + 0.0004395, 0.0034288, 0.0074697, 1.0042665, -0.3055246, + -0.0000347, -0.0002562, -0.0019941, -0.0016966, 0.3002312, + -0.2247028, 0.0000098, 0.0000700, 0.0005034, 0.0003105, + -0.0031825, 0.6849016, -0.0000055, -0.0000390, -0.0002781, + -0.0001590, 0.0015204, 0.4392419}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -173,33 +108,14 @@ static const std::map k00heavy{ 2.231317, 1.527034}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - 0.0389526, 0.9543018, 0.0093847, 0.0017129, -0.0009738, - 0.0008856, -0.0007812, 0.0002732, -0.0002040, 0.0000567, - -0.0000347, 0.0000098, -0.0000055, 0.0199630, 0.8182538, - 0.1904196, 0.0088858, -0.0051839, 0.0007757, -0.0003682, - 0.0000721, -0.0000163, 0.0000067, 0.0073496, 0.4383067, - 0.4826192, 0.1653351, -0.0045282, 0.0016290, -0.0003184, - 0.0107795, -0.3471179, -0.2417351, 0.9799271, 0.2791374, - 0.0276330, -0.0165055, 0.0022935, -0.0017122, 0.0004395, - -0.0002562, 0.0000700, -0.0000390, -0.0070187, -0.3947519, - -0.3291007, -0.3918549, 1.3375133, 0.3584581, 0.0017990, - 0.0008247, -0.0002131, 0.0000801, -0.0025622, -0.1985296, - -0.2122128, -0.1491822, 0.4345895, 0.6594324, 0.1440156, - -0.0045627, 0.1559313, 0.1185820, -0.4750104, -0.3811963, - 0.5106202, 0.7406760, 0.0433847, -0.0213837, 0.0034288, - -0.0019941, 0.0005034, -0.0002781, 0.0035009, 0.1783800, - 0.2243391, 0.3801198, -0.9427099, -0.5023057, 1.0980750, - 0.2931051, 0.0099021, -0.0025364, 0.0008967, -0.0707771, - -0.0591276, 0.2298952, 0.1937714, 0.1718973, -1.2473274, - 1.0716014, 0.3266426, 0.0074697, -0.0016966, 0.0003105, - -0.0001590, -0.0015386, -0.0628028, -0.0999990, -0.1931070, - 0.4335618, 0.1814481, -0.5040309, -0.3034165, 0.9052275, - 0.3249073, -0.0006995, 0.0281535, 0.0223137, -0.0884563, - -0.0798378, -0.1036767, 0.5754007, -0.3781625, -0.5843751, - 1.0042665, 0.3002312, -0.0031825, 0.0015204, 0.0000743, - -0.0075747, -0.0064325, 0.0248914, 0.0212647, 0.0352075, - -0.1683729, 0.1084627, 0.1781953, -0.3055246, -0.2247028, - 0.6849016, 0.4392419}, + 0.0199630, -0.0070187, 0.0035009, -0.0015386, 0.8182538, + -0.3947519, 0.1783800, -0.0628028, 0.1904196, -0.3291007, + 0.2243391, -0.0999990, 0.0088858, -0.3918549, 0.3801198, + -0.1931070, -0.0051839, 1.3375133, -0.9427099, 0.4335618, + 0.0007757, 0.3584581, -0.5023057, 0.1814481, -0.0003682, + 0.0017990, 1.0980750, -0.5040309, 0.0000721, 0.0008247, + 0.2931051, -0.3034165, -0.0000163, -0.0002131, 0.0099021, + 0.9052275, 0.0000067, 0.0000801, -0.0025364, 0.3249073}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -207,33 +123,9 @@ static const std::map k00heavy{ 8.414827, 5.487808, 3.614287}, std::vector{3, 3, 4, 4, 4, 4, 4}, std::vector{ - 0.0389526, 0.9543018, 0.0093847, 0.0017129, -0.0009738, - 0.0008856, -0.0007812, 0.0002732, -0.0002040, 0.0000567, - -0.0000347, 0.0000098, -0.0000055, 0.0199630, 0.8182538, - 0.1904196, 0.0088858, -0.0051839, 0.0007757, -0.0003682, - 0.0000721, -0.0000163, 0.0000067, 0.0073496, 0.4383067, - 0.4826192, 0.1653351, -0.0045282, 0.0016290, -0.0003184, - 0.0107795, -0.3471179, -0.2417351, 0.9799271, 0.2791374, - 0.0276330, -0.0165055, 0.0022935, -0.0017122, 0.0004395, - -0.0002562, 0.0000700, -0.0000390, -0.0070187, -0.3947519, - -0.3291007, -0.3918549, 1.3375133, 0.3584581, 0.0017990, - 0.0008247, -0.0002131, 0.0000801, -0.0025622, -0.1985296, - -0.2122128, -0.1491822, 0.4345895, 0.6594324, 0.1440156, - -0.0045627, 0.1559313, 0.1185820, -0.4750104, -0.3811963, - 0.5106202, 0.7406760, 0.0433847, -0.0213837, 0.0034288, - -0.0019941, 0.0005034, -0.0002781, 0.0035009, 0.1783800, - 0.2243391, 0.3801198, -0.9427099, -0.5023057, 1.0980750, - 0.2931051, 0.0099021, -0.0025364, 0.0008967, -0.0707771, - -0.0591276, 0.2298952, 0.1937714, 0.1718973, -1.2473274, - 1.0716014, 0.3266426, 0.0074697, -0.0016966, 0.0003105, - -0.0001590, -0.0015386, -0.0628028, -0.0999990, -0.1931070, - 0.4335618, 0.1814481, -0.5040309, -0.3034165, 0.9052275, - 0.3249073, -0.0006995, 0.0281535, 0.0223137, -0.0884563, - -0.0798378, -0.1036767, 0.5754007, -0.3781625, -0.5843751, - 1.0042665, 0.3002312, -0.0031825, 0.0015204, 0.0000743, - -0.0075747, -0.0064325, 0.0248914, 0.0212647, 0.0352075, - -0.1683729, 0.1084627, 0.1781953, -0.3055246, -0.2247028, - 0.6849016, 0.4392419}, + 0.0073496, -0.0025622, 0.4383067, -0.1985296, 0.4826192, + -0.2122128, 0.1653351, -0.1491822, -0.0045282, 0.4345895, + 0.0016290, 0.6594324, -0.0003184, 0.1440156}, std::vector{5, 5}, std::vector{5, 5})})}, {57, SlaterTypeAtom( @@ -255,35 +147,22 @@ static const std::map k00heavy{ 0.635998}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0384678, 0.9548115, 0.0093450, 0.0016865, -0.0009857, - 0.0009338, -0.0008241, 0.0003035, -0.0002386, 0.0000725, - -0.0000422, 0.0000100, -0.0000053, 0.0193450, 0.8174909, - 0.1917262, 0.0096392, -0.0060774, 0.0009764, -0.0004492, - 0.0000934, -0.0000188, 0.0000078, 0.0071691, 0.4435003, - 0.4991228, 0.1664653, -0.0306542, 0.0040676, -0.0009574, - 0.0001670, -0.0000470, 0.0108460, -0.3474916, -0.2418844, - 0.9908451, 0.2675671, 0.0269573, -0.0162263, 0.0023328, - -0.0018301, 0.0005168, -0.0002856, 0.0000651, -0.0000345, - -0.0068441, -0.3957572, -0.3352747, -0.3994825, 1.3629184, - 0.3473940, -0.0010579, 0.0015722, -0.0003336, 0.0001188, - -0.0026035, -0.2047753, -0.2288931, -0.1460586, 0.4917533, - 0.6480873, 0.1079708, -0.0009317, 0.0004376, -0.0044792, - 0.1564427, 0.1194892, -0.4829444, -0.3807365, 0.5082533, - 0.7480968, 0.0462103, -0.0245112, 0.0044155, -0.0024153, - 0.0005026, -0.0002636, 0.0033712, 0.1812977, 0.2245080, - 0.3689578, -0.9380633, -0.5341449, 1.0971261, 0.3260132, - 0.0106450, -0.0026039, 0.0008930, 0.0532214, 0.0670341, - 0.0017020, -0.0905339, -0.2726263, 0.1020024, 0.6374399, - 0.4288175, 0.0009017, -0.0717595, -0.0600463, 0.2358324, - 0.1960109, 0.1936691, -1.2891416, 1.1570722, 0.2494980, - 0.0088541, -0.0019452, 0.0003166, -0.0001533, -0.0015792, - -0.0662802, -0.1073381, -0.2062746, 0.4672205, 0.1921000, - -0.5131835, -0.3558958, 0.9597379, 0.2950228, -0.0006996, - 0.0293811, 0.0234359, -0.0936850, -0.0832184, -0.1201522, - 0.6173143, -0.4092386, -0.6346075, 0.9794392, 0.3763127, - -0.0009352, 0.0005842, 0.0000873, -0.0081334, -0.0068875, - 0.0269649, 0.0228346, 0.0409068, -0.1849423, 0.1174919, - 0.2053043, -0.3094400, -0.2554968, 0.6378111, 0.4924238}, + 0.0384678, 0.0108460, -0.0044792, 0.0009017, -0.0006996, + 0.0000873, 0.9548115, -0.3474916, 0.1564427, -0.0717595, + 0.0293811, -0.0081334, 0.0093450, -0.2418844, 0.1194892, + -0.0600463, 0.0234359, -0.0068875, 0.0016865, 0.9908451, + -0.4829444, 0.2358324, -0.0936850, 0.0269649, -0.0009857, + 0.2675671, -0.3807365, 0.1960109, -0.0832184, 0.0228346, + 0.0009338, 0.0269573, 0.5082533, 0.1936691, -0.1201522, + 0.0409068, -0.0008241, -0.0162263, 0.7480968, -1.2891416, + 0.6173143, -0.1849423, 0.0003035, 0.0023328, 0.0462103, + 1.1570722, -0.4092386, 0.1174919, -0.0002386, -0.0018301, + -0.0245112, 0.2494980, -0.6346075, 0.2053043, 0.0000725, + 0.0005168, 0.0044155, 0.0088541, 0.9794392, -0.3094400, + -0.0000422, -0.0002856, -0.0024153, -0.0019452, 0.3763127, + -0.2554968, 0.0000100, 0.0000651, 0.0005026, 0.0003166, + -0.0009352, 0.6378111, -0.0000053, -0.0000345, -0.0002636, + -0.0001533, 0.0005842, 0.4924238}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -293,35 +172,14 @@ static const std::map k00heavy{ 2.366537, 1.608197}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - 0.0384678, 0.9548115, 0.0093450, 0.0016865, -0.0009857, - 0.0009338, -0.0008241, 0.0003035, -0.0002386, 0.0000725, - -0.0000422, 0.0000100, -0.0000053, 0.0193450, 0.8174909, - 0.1917262, 0.0096392, -0.0060774, 0.0009764, -0.0004492, - 0.0000934, -0.0000188, 0.0000078, 0.0071691, 0.4435003, - 0.4991228, 0.1664653, -0.0306542, 0.0040676, -0.0009574, - 0.0001670, -0.0000470, 0.0108460, -0.3474916, -0.2418844, - 0.9908451, 0.2675671, 0.0269573, -0.0162263, 0.0023328, - -0.0018301, 0.0005168, -0.0002856, 0.0000651, -0.0000345, - -0.0068441, -0.3957572, -0.3352747, -0.3994825, 1.3629184, - 0.3473940, -0.0010579, 0.0015722, -0.0003336, 0.0001188, - -0.0026035, -0.2047753, -0.2288931, -0.1460586, 0.4917533, - 0.6480873, 0.1079708, -0.0009317, 0.0004376, -0.0044792, - 0.1564427, 0.1194892, -0.4829444, -0.3807365, 0.5082533, - 0.7480968, 0.0462103, -0.0245112, 0.0044155, -0.0024153, - 0.0005026, -0.0002636, 0.0033712, 0.1812977, 0.2245080, - 0.3689578, -0.9380633, -0.5341449, 1.0971261, 0.3260132, - 0.0106450, -0.0026039, 0.0008930, 0.0532214, 0.0670341, - 0.0017020, -0.0905339, -0.2726263, 0.1020024, 0.6374399, - 0.4288175, 0.0009017, -0.0717595, -0.0600463, 0.2358324, - 0.1960109, 0.1936691, -1.2891416, 1.1570722, 0.2494980, - 0.0088541, -0.0019452, 0.0003166, -0.0001533, -0.0015792, - -0.0662802, -0.1073381, -0.2062746, 0.4672205, 0.1921000, - -0.5131835, -0.3558958, 0.9597379, 0.2950228, -0.0006996, - 0.0293811, 0.0234359, -0.0936850, -0.0832184, -0.1201522, - 0.6173143, -0.4092386, -0.6346075, 0.9794392, 0.3763127, - -0.0009352, 0.0005842, 0.0000873, -0.0081334, -0.0068875, - 0.0269649, 0.0228346, 0.0409068, -0.1849423, 0.1174919, - 0.2053043, -0.3094400, -0.2554968, 0.6378111, 0.4924238}, + 0.0193450, -0.0068441, 0.0033712, -0.0015792, 0.8174909, + -0.3957572, 0.1812977, -0.0662802, 0.1917262, -0.3352747, + 0.2245080, -0.1073381, 0.0096392, -0.3994825, 0.3689578, + -0.2062746, -0.0060774, 1.3629184, -0.9380633, 0.4672205, + 0.0009764, 0.3473940, -0.5341449, 0.1921000, -0.0004492, + -0.0010579, 1.0971261, -0.5131835, 0.0000934, 0.0015722, + 0.3260132, -0.3558958, -0.0000188, -0.0003336, 0.0106450, + 0.9597379, 0.0000078, 0.0001188, -0.0026039, 0.2950228}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -330,35 +188,12 @@ static const std::map k00heavy{ 1.145554}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - 0.0384678, 0.9548115, 0.0093450, 0.0016865, -0.0009857, - 0.0009338, -0.0008241, 0.0003035, -0.0002386, 0.0000725, - -0.0000422, 0.0000100, -0.0000053, 0.0193450, 0.8174909, - 0.1917262, 0.0096392, -0.0060774, 0.0009764, -0.0004492, - 0.0000934, -0.0000188, 0.0000078, 0.0071691, 0.4435003, - 0.4991228, 0.1664653, -0.0306542, 0.0040676, -0.0009574, - 0.0001670, -0.0000470, 0.0108460, -0.3474916, -0.2418844, - 0.9908451, 0.2675671, 0.0269573, -0.0162263, 0.0023328, - -0.0018301, 0.0005168, -0.0002856, 0.0000651, -0.0000345, - -0.0068441, -0.3957572, -0.3352747, -0.3994825, 1.3629184, - 0.3473940, -0.0010579, 0.0015722, -0.0003336, 0.0001188, - -0.0026035, -0.2047753, -0.2288931, -0.1460586, 0.4917533, - 0.6480873, 0.1079708, -0.0009317, 0.0004376, -0.0044792, - 0.1564427, 0.1194892, -0.4829444, -0.3807365, 0.5082533, - 0.7480968, 0.0462103, -0.0245112, 0.0044155, -0.0024153, - 0.0005026, -0.0002636, 0.0033712, 0.1812977, 0.2245080, - 0.3689578, -0.9380633, -0.5341449, 1.0971261, 0.3260132, - 0.0106450, -0.0026039, 0.0008930, 0.0532214, 0.0670341, - 0.0017020, -0.0905339, -0.2726263, 0.1020024, 0.6374399, - 0.4288175, 0.0009017, -0.0717595, -0.0600463, 0.2358324, - 0.1960109, 0.1936691, -1.2891416, 1.1570722, 0.2494980, - 0.0088541, -0.0019452, 0.0003166, -0.0001533, -0.0015792, - -0.0662802, -0.1073381, -0.2062746, 0.4672205, 0.1921000, - -0.5131835, -0.3558958, 0.9597379, 0.2950228, -0.0006996, - 0.0293811, 0.0234359, -0.0936850, -0.0832184, -0.1201522, - 0.6173143, -0.4092386, -0.6346075, 0.9794392, 0.3763127, - -0.0009352, 0.0005842, 0.0000873, -0.0081334, -0.0068875, - 0.0269649, 0.0228346, 0.0409068, -0.1849423, 0.1174919, - 0.2053043, -0.3094400, -0.2554968, 0.6378111, 0.4924238}, + 0.0071691, -0.0026035, 0.0008930, 0.4435003, -0.2047753, + 0.0532214, 0.4991228, -0.2288931, 0.0670341, 0.1664653, + -0.1460586, 0.0017020, -0.0306542, 0.4917533, -0.0905339, + 0.0040676, 0.6480873, -0.2726263, -0.0009574, 0.1079708, + 0.1020024, 0.0001670, -0.0009317, 0.6374399, -0.0000470, + 0.0004376, 0.4288175}, std::vector{5, 5, 1}, std::vector{5, 5, 0})})}, {58, SlaterTypeAtom( @@ -380,37 +215,22 @@ static const std::map k00heavy{ 0.637379}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0376052, 0.9556282, 0.0093994, 0.0016381, -0.0009821, - 0.0009419, -0.0008262, 0.0002999, -0.0002334, 0.0000677, - -0.0000392, 0.0000091, -0.0000049, 0.0187269, 0.8172122, - 0.1924309, 0.0094797, -0.0058948, 0.0009451, -0.0004340, - 0.0000906, -0.0000183, 0.0000076, 0.0070376, 0.4447579, - 0.5004222, 0.1696865, -0.0375941, 0.0043832, -0.0009669, - 0.0001884, -0.0000430, 0.0177006, 0.1365710, 0.3091707, - 0.4158549, 0.2672594, 0.0601619, 0.0107790, -0.3476280, - -0.2419226, 1.0004787, 0.2569709, 0.0260744, -0.0155549, - 0.0021674, -0.0016915, 0.0004570, -0.0002506, 0.0000564, - -0.0000302, -0.0066093, -0.3971550, -0.3368059, -0.3913859, - 1.3526985, 0.3503363, -0.0002937, 0.0013787, -0.0002953, - 0.0001038, -0.0025580, -0.2071363, -0.2323262, -0.1642383, - 0.5088511, 0.6495648, 0.1106898, -0.0007505, 0.0004208, - -0.0044017, 0.1569281, 0.1200773, -0.4896624, -0.3811291, - 0.4864992, 0.7747351, 0.0470196, -0.0247076, 0.0042198, - -0.0022984, 0.0004719, -0.0002501, 0.0033058, 0.1827283, - 0.2298495, 0.3749904, -0.9533053, -0.5320395, 1.1076889, - 0.3150168, 0.0104913, -0.0025236, 0.0009051, 0.0559465, - 0.0703054, 0.0049159, -0.0975771, -0.2837080, 0.1053767, - 0.6459785, 0.4170737, 0.0008657, -0.0722714, -0.0605894, - 0.2401257, 0.1969862, 0.2168735, -1.3220929, 1.1380184, - 0.2727868, 0.0089997, -0.0019725, 0.0003165, -0.0001554, - -0.0015015, -0.0665316, -0.1062708, -0.1994035, 0.4571237, - 0.1966320, -0.5222579, -0.3418279, 0.9355328, 0.3161997, - -0.0006832, 0.0294582, 0.0235511, -0.0949849, -0.0833279, - -0.1304826, 0.6301005, -0.3975369, -0.6363608, 0.9581058, - 0.3886994, -0.0008409, 0.0005322, 0.0000765, -0.0079963, - -0.0068019, 0.0268485, 0.0223828, 0.0432763, -0.1853049, - 0.1125496, 0.2002120, -0.2950350, -0.2517460, 0.6409955, - 0.4839873}, + 0.0376052, 0.0107790, -0.0044017, 0.0008657, -0.0006832, + 0.0000765, 0.9556282, -0.3476280, 0.1569281, -0.0722714, + 0.0294582, -0.0079963, 0.0093994, -0.2419226, 0.1200773, + -0.0605894, 0.0235511, -0.0068019, 0.0016381, 1.0004787, + -0.4896624, 0.2401257, -0.0949849, 0.0268485, -0.0009821, + 0.2569709, -0.3811291, 0.1969862, -0.0833279, 0.0223828, + 0.0009419, 0.0260744, 0.4864992, 0.2168735, -0.1304826, + 0.0432763, -0.0008262, -0.0155549, 0.7747351, -1.3220929, + 0.6301005, -0.1853049, 0.0002999, 0.0021674, 0.0470196, + 1.1380184, -0.3975369, 0.1125496, -0.0002334, -0.0016915, + -0.0247076, 0.2727868, -0.6363608, 0.2002120, 0.0000677, + 0.0004570, 0.0042198, 0.0089997, 0.9581058, -0.2950350, + -0.0000392, -0.0002506, -0.0022984, -0.0019725, 0.3886994, + -0.2517460, 0.0000091, 0.0000564, 0.0004719, 0.0003165, + -0.0008409, 0.6409955, -0.0000049, -0.0000302, -0.0002501, + -0.0001554, 0.0005322, 0.4839873}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -420,37 +240,14 @@ static const std::map k00heavy{ 2.429195, 1.653439}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - 0.0376052, 0.9556282, 0.0093994, 0.0016381, -0.0009821, - 0.0009419, -0.0008262, 0.0002999, -0.0002334, 0.0000677, - -0.0000392, 0.0000091, -0.0000049, 0.0187269, 0.8172122, - 0.1924309, 0.0094797, -0.0058948, 0.0009451, -0.0004340, - 0.0000906, -0.0000183, 0.0000076, 0.0070376, 0.4447579, - 0.5004222, 0.1696865, -0.0375941, 0.0043832, -0.0009669, - 0.0001884, -0.0000430, 0.0177006, 0.1365710, 0.3091707, - 0.4158549, 0.2672594, 0.0601619, 0.0107790, -0.3476280, - -0.2419226, 1.0004787, 0.2569709, 0.0260744, -0.0155549, - 0.0021674, -0.0016915, 0.0004570, -0.0002506, 0.0000564, - -0.0000302, -0.0066093, -0.3971550, -0.3368059, -0.3913859, - 1.3526985, 0.3503363, -0.0002937, 0.0013787, -0.0002953, - 0.0001038, -0.0025580, -0.2071363, -0.2323262, -0.1642383, - 0.5088511, 0.6495648, 0.1106898, -0.0007505, 0.0004208, - -0.0044017, 0.1569281, 0.1200773, -0.4896624, -0.3811291, - 0.4864992, 0.7747351, 0.0470196, -0.0247076, 0.0042198, - -0.0022984, 0.0004719, -0.0002501, 0.0033058, 0.1827283, - 0.2298495, 0.3749904, -0.9533053, -0.5320395, 1.1076889, - 0.3150168, 0.0104913, -0.0025236, 0.0009051, 0.0559465, - 0.0703054, 0.0049159, -0.0975771, -0.2837080, 0.1053767, - 0.6459785, 0.4170737, 0.0008657, -0.0722714, -0.0605894, - 0.2401257, 0.1969862, 0.2168735, -1.3220929, 1.1380184, - 0.2727868, 0.0089997, -0.0019725, 0.0003165, -0.0001554, - -0.0015015, -0.0665316, -0.1062708, -0.1994035, 0.4571237, - 0.1966320, -0.5222579, -0.3418279, 0.9355328, 0.3161997, - -0.0006832, 0.0294582, 0.0235511, -0.0949849, -0.0833279, - -0.1304826, 0.6301005, -0.3975369, -0.6363608, 0.9581058, - 0.3886994, -0.0008409, 0.0005322, 0.0000765, -0.0079963, - -0.0068019, 0.0268485, 0.0223828, 0.0432763, -0.1853049, - 0.1125496, 0.2002120, -0.2950350, -0.2517460, 0.6409955, - 0.4839873}, + 0.0187269, -0.0066093, 0.0033058, -0.0015015, 0.8172122, + -0.3971550, 0.1827283, -0.0665316, 0.1924309, -0.3368059, + 0.2298495, -0.1062708, 0.0094797, -0.3913859, 0.3749904, + -0.1994035, -0.0058948, 1.3526985, -0.9533053, 0.4571237, + 0.0009451, 0.3503363, -0.5320395, 0.1966320, -0.0004340, + -0.0002937, 1.1076889, -0.5222579, 0.0000906, 0.0013787, + 0.3150168, -0.3418279, -0.0000183, -0.0002953, 0.0104913, + 0.9355328, 0.0000076, 0.0001038, -0.0025236, 0.3161997}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -459,75 +256,20 @@ static const std::map k00heavy{ 1.206276}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - 0.0376052, 0.9556282, 0.0093994, 0.0016381, -0.0009821, - 0.0009419, -0.0008262, 0.0002999, -0.0002334, 0.0000677, - -0.0000392, 0.0000091, -0.0000049, 0.0187269, 0.8172122, - 0.1924309, 0.0094797, -0.0058948, 0.0009451, -0.0004340, - 0.0000906, -0.0000183, 0.0000076, 0.0070376, 0.4447579, - 0.5004222, 0.1696865, -0.0375941, 0.0043832, -0.0009669, - 0.0001884, -0.0000430, 0.0177006, 0.1365710, 0.3091707, - 0.4158549, 0.2672594, 0.0601619, 0.0107790, -0.3476280, - -0.2419226, 1.0004787, 0.2569709, 0.0260744, -0.0155549, - 0.0021674, -0.0016915, 0.0004570, -0.0002506, 0.0000564, - -0.0000302, -0.0066093, -0.3971550, -0.3368059, -0.3913859, - 1.3526985, 0.3503363, -0.0002937, 0.0013787, -0.0002953, - 0.0001038, -0.0025580, -0.2071363, -0.2323262, -0.1642383, - 0.5088511, 0.6495648, 0.1106898, -0.0007505, 0.0004208, - -0.0044017, 0.1569281, 0.1200773, -0.4896624, -0.3811291, - 0.4864992, 0.7747351, 0.0470196, -0.0247076, 0.0042198, - -0.0022984, 0.0004719, -0.0002501, 0.0033058, 0.1827283, - 0.2298495, 0.3749904, -0.9533053, -0.5320395, 1.1076889, - 0.3150168, 0.0104913, -0.0025236, 0.0009051, 0.0559465, - 0.0703054, 0.0049159, -0.0975771, -0.2837080, 0.1053767, - 0.6459785, 0.4170737, 0.0008657, -0.0722714, -0.0605894, - 0.2401257, 0.1969862, 0.2168735, -1.3220929, 1.1380184, - 0.2727868, 0.0089997, -0.0019725, 0.0003165, -0.0001554, - -0.0015015, -0.0665316, -0.1062708, -0.1994035, 0.4571237, - 0.1966320, -0.5222579, -0.3418279, 0.9355328, 0.3161997, - -0.0006832, 0.0294582, 0.0235511, -0.0949849, -0.0833279, - -0.1304826, 0.6301005, -0.3975369, -0.6363608, 0.9581058, - 0.3886994, -0.0008409, 0.0005322, 0.0000765, -0.0079963, - -0.0068019, 0.0268485, 0.0223828, 0.0432763, -0.1853049, - 0.1125496, 0.2002120, -0.2950350, -0.2517460, 0.6409955, - 0.4839873}, + 0.0070376, -0.0025580, 0.0009051, 0.4447579, -0.2071363, + 0.0559465, 0.5004222, -0.2323262, 0.0703054, 0.1696865, + -0.1642383, 0.0049159, -0.0375941, 0.5088511, -0.0975771, + 0.0043832, 0.6495648, -0.2837080, -0.0009669, 0.1106898, + 0.1053767, 0.0001884, -0.0007505, 0.6459785, -0.0000430, + 0.0004208, 0.4170737}, std::vector{5, 5, 1}, std::vector{5, 5, 0}), SlaterTypeAtomicShell( 3, std::vector{17.373634, 10.034791, 6.709780, 4.338091, 2.673664, 1.640385}, std::vector{4, 4, 4, 4, 4, 4}, - std::vector{ - 0.0376052, 0.9556282, 0.0093994, 0.0016381, -0.0009821, - 0.0009419, -0.0008262, 0.0002999, -0.0002334, 0.0000677, - -0.0000392, 0.0000091, -0.0000049, 0.0187269, 0.8172122, - 0.1924309, 0.0094797, -0.0058948, 0.0009451, -0.0004340, - 0.0000906, -0.0000183, 0.0000076, 0.0070376, 0.4447579, - 0.5004222, 0.1696865, -0.0375941, 0.0043832, -0.0009669, - 0.0001884, -0.0000430, 0.0177006, 0.1365710, 0.3091707, - 0.4158549, 0.2672594, 0.0601619, 0.0107790, -0.3476280, - -0.2419226, 1.0004787, 0.2569709, 0.0260744, -0.0155549, - 0.0021674, -0.0016915, 0.0004570, -0.0002506, 0.0000564, - -0.0000302, -0.0066093, -0.3971550, -0.3368059, -0.3913859, - 1.3526985, 0.3503363, -0.0002937, 0.0013787, -0.0002953, - 0.0001038, -0.0025580, -0.2071363, -0.2323262, -0.1642383, - 0.5088511, 0.6495648, 0.1106898, -0.0007505, 0.0004208, - -0.0044017, 0.1569281, 0.1200773, -0.4896624, -0.3811291, - 0.4864992, 0.7747351, 0.0470196, -0.0247076, 0.0042198, - -0.0022984, 0.0004719, -0.0002501, 0.0033058, 0.1827283, - 0.2298495, 0.3749904, -0.9533053, -0.5320395, 1.1076889, - 0.3150168, 0.0104913, -0.0025236, 0.0009051, 0.0559465, - 0.0703054, 0.0049159, -0.0975771, -0.2837080, 0.1053767, - 0.6459785, 0.4170737, 0.0008657, -0.0722714, -0.0605894, - 0.2401257, 0.1969862, 0.2168735, -1.3220929, 1.1380184, - 0.2727868, 0.0089997, -0.0019725, 0.0003165, -0.0001554, - -0.0015015, -0.0665316, -0.1062708, -0.1994035, 0.4571237, - 0.1966320, -0.5222579, -0.3418279, 0.9355328, 0.3161997, - -0.0006832, 0.0294582, 0.0235511, -0.0949849, -0.0833279, - -0.1304826, 0.6301005, -0.3975369, -0.6363608, 0.9581058, - 0.3886994, -0.0008409, 0.0005322, 0.0000765, -0.0079963, - -0.0068019, 0.0268485, 0.0223828, 0.0432763, -0.1853049, - 0.1125496, 0.2002120, -0.2950350, -0.2517460, 0.6409955, - 0.4839873}, + std::vector{0.0177006, 0.1365710, 0.3091707, 0.4158549, + 0.2672594, 0.0601619}, std::vector{1}, std::vector{0})})}, {59, SlaterTypeAtom( @@ -548,34 +290,22 @@ static const std::map k00heavy{ .841438, .611222}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .0376499, .9557010, .0092343, .0016371, -.0010022, - .0009467, -.0008191, .0002733, -.0001985, .0000502, - -.0000304, .0000082, -.0000046, .0182506, .8181224, - .1917130, .0086566, -.0050404, .0007869, -.0003688, - .0000711, -.0000157, .0000064, .0066338, .4398358, - .4880190, .1598971, -.0086233, .0020821, -.0002350, - .0185309, .1480404, .3037790, .4000376, .2727691, - .0745447, .0108983, -.3481710, -.2418347, 1.0115134, - .2449625, .0246909, -.0143684, .0018340, -.0013517, - .0003180, -.0001820, .0000476, -.0000267, -.0063976, - -.3992170, -.3374234, -.3805638, 1.3368613, .3555301, - .0015074, .0009560, -.0002001, .0000753, -.0023388, - -.2045953, -.2250791, -.1425974, .4642317, .6491539, - .1281533, -.0043920, .1575551, .1206346, -.4971190, - -.3813994, .4629302, .8038196, .0450050, -.0213752, - .0030739, -.0017702, .0004272, -.0002371, .0033056, - .1830785, .2394952, .3950785, -.9908079, -.5075423, - 1.1129261, .2958506, .0097956, -.0024030, .0008225, - -.0724435, -.0608708, .2436858, .1967026, .2274656, - -1.3357974, 1.0161559, .3972320, .0081288, -.0019072, - .0003368, -.0001744, -.0013716, -.0638256, -.1005273, - -.1839208, .4259839, .1906235, -.5127085, -.2874084, - .8606492, .3611511, -.0006740, .0285561, .0227874, - -.0929677, -.0805468, -.1282231, .6109707, -.3492546, - -.6005642, .9556300, .3345544, -.0027194, .0013289, - .0000526, -.0073721, -.0063336, .0251877, .0204885, - .0410044, -.1719888, .0974255, .1729180, -.2741263, - -.2231271, .6723950, .4428469}, + .0376499, .0108983, -.0043920, .0008225, -.0006740, + .0000526, .9557010, -.3481710, .1575551, -.0724435, + .0285561, -.0073721, .0092343, -.2418347, .1206346, + -.0608708, .0227874, -.0063336, .0016371, 1.0115134, + -.4971190, .2436858, -.0929677, .0251877, -.0010022, + .2449625, -.3813994, .1967026, -.0805468, .0204885, + .0009467, .0246909, .4629302, .2274656, -.1282231, + .0410044, -.0008191, -.0143684, .8038196, -1.3357974, + .6109707, -.1719888, .0002733, .0018340, .0450050, + 1.0161559, -.3492546, .0974255, -.0001985, -.0013517, + -.0213752, .3972320, -.6005642, .1729180, .0000502, + .0003180, .0030739, .0081288, .9556300, -.2741263, + -.0000304, -.0001820, -.0017702, -.0019072, .3345544, + -.2231271, .0000082, .0000476, .0004272, .0003368, + -.0027194, .6723950, -.0000046, -.0000267, -.0002371, + -.0001744, .0013289, .4428469}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -585,104 +315,32 @@ static const std::map k00heavy{ 6.703596, 5.617816, 2.408498, 1.640987}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - .0376499, .9557010, .0092343, .0016371, -.0010022, - .0009467, -.0008191, .0002733, -.0001985, .0000502, - -.0000304, .0000082, -.0000046, .0182506, .8181224, - .1917130, .0086566, -.0050404, .0007869, -.0003688, - .0000711, -.0000157, .0000064, .0066338, .4398358, - .4880190, .1598971, -.0086233, .0020821, -.0002350, - .0185309, .1480404, .3037790, .4000376, .2727691, - .0745447, .0108983, -.3481710, -.2418347, 1.0115134, - .2449625, .0246909, -.0143684, .0018340, -.0013517, - .0003180, -.0001820, .0000476, -.0000267, -.0063976, - -.3992170, -.3374234, -.3805638, 1.3368613, .3555301, - .0015074, .0009560, -.0002001, .0000753, -.0023388, - -.2045953, -.2250791, -.1425974, .4642317, .6491539, - .1281533, -.0043920, .1575551, .1206346, -.4971190, - -.3813994, .4629302, .8038196, .0450050, -.0213752, - .0030739, -.0017702, .0004272, -.0002371, .0033056, - .1830785, .2394952, .3950785, -.9908079, -.5075423, - 1.1129261, .2958506, .0097956, -.0024030, .0008225, - -.0724435, -.0608708, .2436858, .1967026, .2274656, - -1.3357974, 1.0161559, .3972320, .0081288, -.0019072, - .0003368, -.0001744, -.0013716, -.0638256, -.1005273, - -.1839208, .4259839, .1906235, -.5127085, -.2874084, - .8606492, .3611511, -.0006740, .0285561, .0227874, - -.0929677, -.0805468, -.1282231, .6109707, -.3492546, - -.6005642, .9556300, .3345544, -.0027194, .0013289, - .0000526, -.0073721, -.0063336, .0251877, .0204885, - .0410044, -.1719888, .0974255, .1729180, -.2741263, - -.2231271, .6723950, .4428469}, + .0182506, -.0063976, .0033056, -.0013716, .8181224, + -.3992170, .1830785, -.0638256, .1917130, -.3374234, + .2394952, -.1005273, .0086566, -.3805638, .3950785, + -.1839208, -.0050404, 1.3368613, -.9908079, .4259839, + .0007869, .3555301, -.5075423, .1906235, -.0003688, + .0015074, 1.1129261, -.5127085, .0000711, .0009560, + .2958506, -.2874084, -.0000157, -.0002001, .0097956, + .8606492, .0000064, .0000753, -.0024030, .3611511}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{35.619597, 20.021927, 15.934469, 11.161212, 9.030128, 5.920706, 3.876835}, std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector{ - .0376499, .9557010, .0092343, .0016371, -.0010022, - .0009467, -.0008191, .0002733, -.0001985, .0000502, - -.0000304, .0000082, -.0000046, .0182506, .8181224, - .1917130, .0086566, -.0050404, .0007869, -.0003688, - .0000711, -.0000157, .0000064, .0066338, .4398358, - .4880190, .1598971, -.0086233, .0020821, -.0002350, - .0185309, .1480404, .3037790, .4000376, .2727691, - .0745447, .0108983, -.3481710, -.2418347, 1.0115134, - .2449625, .0246909, -.0143684, .0018340, -.0013517, - .0003180, -.0001820, .0000476, -.0000267, -.0063976, - -.3992170, -.3374234, -.3805638, 1.3368613, .3555301, - .0015074, .0009560, -.0002001, .0000753, -.0023388, - -.2045953, -.2250791, -.1425974, .4642317, .6491539, - .1281533, -.0043920, .1575551, .1206346, -.4971190, - -.3813994, .4629302, .8038196, .0450050, -.0213752, - .0030739, -.0017702, .0004272, -.0002371, .0033056, - .1830785, .2394952, .3950785, -.9908079, -.5075423, - 1.1129261, .2958506, .0097956, -.0024030, .0008225, - -.0724435, -.0608708, .2436858, .1967026, .2274656, - -1.3357974, 1.0161559, .3972320, .0081288, -.0019072, - .0003368, -.0001744, -.0013716, -.0638256, -.1005273, - -.1839208, .4259839, .1906235, -.5127085, -.2874084, - .8606492, .3611511, -.0006740, .0285561, .0227874, - -.0929677, -.0805468, -.1282231, .6109707, -.3492546, - -.6005642, .9556300, .3345544, -.0027194, .0013289, - .0000526, -.0073721, -.0063336, .0251877, .0204885, - .0410044, -.1719888, .0974255, .1729180, -.2741263, - -.2231271, .6723950, .4428469}, + std::vector{.0066338, -.0023388, .4398358, -.2045953, + .4880190, -.2250791, .1598971, -.1425974, + -.0086233, .4642317, .0020821, .6491539, + -.0002350, .1281533}, std::vector{5, 5}, std::vector{5, 5}), SlaterTypeAtomicShell( 3, std::vector{17.604838, 10.118322, 6.763135, 4.400819, 2.713060, 1.655041}, std::vector{4, 4, 4, 4, 4, 4}, - std::vector{ - .0376499, .9557010, .0092343, .0016371, -.0010022, - .0009467, -.0008191, .0002733, -.0001985, .0000502, - -.0000304, .0000082, -.0000046, .0182506, .8181224, - .1917130, .0086566, -.0050404, .0007869, -.0003688, - .0000711, -.0000157, .0000064, .0066338, .4398358, - .4880190, .1598971, -.0086233, .0020821, -.0002350, - .0185309, .1480404, .3037790, .4000376, .2727691, - .0745447, .0108983, -.3481710, -.2418347, 1.0115134, - .2449625, .0246909, -.0143684, .0018340, -.0013517, - .0003180, -.0001820, .0000476, -.0000267, -.0063976, - -.3992170, -.3374234, -.3805638, 1.3368613, .3555301, - .0015074, .0009560, -.0002001, .0000753, -.0023388, - -.2045953, -.2250791, -.1425974, .4642317, .6491539, - .1281533, -.0043920, .1575551, .1206346, -.4971190, - -.3813994, .4629302, .8038196, .0450050, -.0213752, - .0030739, -.0017702, .0004272, -.0002371, .0033056, - .1830785, .2394952, .3950785, -.9908079, -.5075423, - 1.1129261, .2958506, .0097956, -.0024030, .0008225, - -.0724435, -.0608708, .2436858, .1967026, .2274656, - -1.3357974, 1.0161559, .3972320, .0081288, -.0019072, - .0003368, -.0001744, -.0013716, -.0638256, -.1005273, - -.1839208, .4259839, .1906235, -.5127085, -.2874084, - .8606492, .3611511, -.0006740, .0285561, .0227874, - -.0929677, -.0805468, -.1282231, .6109707, -.3492546, - -.6005642, .9556300, .3345544, -.0027194, .0013289, - .0000526, -.0073721, -.0063336, .0251877, .0204885, - .0410044, -.1719888, .0974255, .1729180, -.2741263, - -.2231271, .6723950, .4428469}, + std::vector{.0185309, .1480404, .3037790, .4000376, + .2727691, .0745447}, std::vector{3}, std::vector{0})})}, {60, SlaterTypeAtom( @@ -703,34 +361,22 @@ static const std::map k00heavy{ .850786, .615797}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .0378429, .9556506, .0090421, .0016354, -.0010230, - .0009556, -.0008153, .0002690, -.0001937, .0000488, - -.0000294, .0000078, -.0000044, .0164601, .8035708, - .2083421, .0139202, -.0096932, .0016627, -.0005323, - .0001241, -.0000275, .0000112, .0060074, .4344613, - .4832125, .1636239, -.0015963, .0016940, -.0001440, - .0188220, .1567141, .3214716, .3974978, .2554202, - .0651307, .0111258, -.3488668, -.2420985, 1.0226469, - .2334393, .0231393, -.0131121, .0016188, -.0011939, - .0002816, -.0001597, .0000411, -.0000231, -.0057896, - -.3928941, -.3100781, -.3068321, 1.2428157, .3438432, - .0016777, .0008998, -.0001784, .0000665, -.0020978, - -.2033551, -.2257071, -.1270196, .4575776, .6421118, - .1233852, -.0044024, .1581856, .1214622, -.5048756, - -.3818831, .4461988, .8268196, .0446912, -.0208780, - .0029967, -.0017147, .0004069, -.0002265, .0030793, - .1806683, .2186397, .3457904, -.9362265, -.4956144, - 1.1195556, .2923328, .0094955, -.0022809, .0008100, - -.0729348, -.0614854, .2482935, .1974919, .2320015, - -1.3485372, 1.0099906, .4064609, .0080325, -.0018486, - .0003235, -.0001680, -.0012579, -.0626388, -.0893607, - -.1580780, .3934053, .1872411, -.5150285, -.2798843, - .8465628, .3724328, -.0006654, .0286086, .0229323, - -.0943298, -.0805002, -.1296090, .6139224, -.3508113, - -.5932509, .9369835, .3490434, -.0025198, .0012478, - .0000452, -.0073010, -.0063113, .0252948, .0202072, - .0409215, -.1708823, .0971663, .1681601, -.2640111, - -.2239823, .6708350, .4418762}, + .0378429, .0111258, -.0044024, .0008100, -.0006654, + .0000452, .9556506, -.3488668, .1581856, -.0729348, + .0286086, -.0073010, .0090421, -.2420985, .1214622, + -.0614854, .0229323, -.0063113, .0016354, 1.0226469, + -.5048756, .2482935, -.0943298, .0252948, -.0010230, + .2334393, -.3818831, .1974919, -.0805002, .0202072, + .0009556, .0231393, .4461988, .2320015, -.1296090, + .0409215, -.0008153, -.0131121, .8268196, -1.3485372, + .6139224, -.1708823, .0002690, .0016188, .0446912, + 1.0099906, -.3508113, .0971663, -.0001937, -.0011939, + -.0208780, .4064609, -.5932509, .1681601, .0000488, + .0002816, .0029967, .0080325, .9369835, -.2640111, + -.0000294, -.0001597, -.0017147, -.0018486, .3490434, + -.2239823, .0000078, .0000411, .0004069, .0003235, + -.0025198, .6708350, -.0000044, -.0000231, -.0002265, + -.0001680, .0012478, .4418762}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -740,104 +386,32 @@ static const std::map k00heavy{ 6.861663, 5.735242, 2.462338, 1.673724}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - .0378429, .9556506, .0090421, .0016354, -.0010230, - .0009556, -.0008153, .0002690, -.0001937, .0000488, - -.0000294, .0000078, -.0000044, .0164601, .8035708, - .2083421, .0139202, -.0096932, .0016627, -.0005323, - .0001241, -.0000275, .0000112, .0060074, .4344613, - .4832125, .1636239, -.0015963, .0016940, -.0001440, - .0188220, .1567141, .3214716, .3974978, .2554202, - .0651307, .0111258, -.3488668, -.2420985, 1.0226469, - .2334393, .0231393, -.0131121, .0016188, -.0011939, - .0002816, -.0001597, .0000411, -.0000231, -.0057896, - -.3928941, -.3100781, -.3068321, 1.2428157, .3438432, - .0016777, .0008998, -.0001784, .0000665, -.0020978, - -.2033551, -.2257071, -.1270196, .4575776, .6421118, - .1233852, -.0044024, .1581856, .1214622, -.5048756, - -.3818831, .4461988, .8268196, .0446912, -.0208780, - .0029967, -.0017147, .0004069, -.0002265, .0030793, - .1806683, .2186397, .3457904, -.9362265, -.4956144, - 1.1195556, .2923328, .0094955, -.0022809, .0008100, - -.0729348, -.0614854, .2482935, .1974919, .2320015, - -1.3485372, 1.0099906, .4064609, .0080325, -.0018486, - .0003235, -.0001680, -.0012579, -.0626388, -.0893607, - -.1580780, .3934053, .1872411, -.5150285, -.2798843, - .8465628, .3724328, -.0006654, .0286086, .0229323, - -.0943298, -.0805002, -.1296090, .6139224, -.3508113, - -.5932509, .9369835, .3490434, -.0025198, .0012478, - .0000452, -.0073010, -.0063113, .0252948, .0202072, - .0409215, -.1708823, .0971663, .1681601, -.2640111, - -.2239823, .6708350, .4418762}, + .0164601, -.0057896, .0030793, -.0012579, .8035708, + -.3928941, .1806683, -.0626388, .2083421, -.3100781, + .2186397, -.0893607, .0139202, -.3068321, .3457904, + -.1580780, -.0096932, 1.2428157, -.9362265, .3934053, + .0016627, .3438432, -.4956144, .1872411, -.0005323, + .0016777, 1.1195556, -.5150285, .0001241, .0008998, + .2923328, -.2798843, -.0000275, -.0001784, .0094955, + .8465628, .0000112, .0000665, -.0022809, .3724328}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{36.662542, 20.546525, 16.415952, 11.670571, 9.170058, 6.047923, 3.955445}, std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector{ - .0378429, .9556506, .0090421, .0016354, -.0010230, - .0009556, -.0008153, .0002690, -.0001937, .0000488, - -.0000294, .0000078, -.0000044, .0164601, .8035708, - .2083421, .0139202, -.0096932, .0016627, -.0005323, - .0001241, -.0000275, .0000112, .0060074, .4344613, - .4832125, .1636239, -.0015963, .0016940, -.0001440, - .0188220, .1567141, .3214716, .3974978, .2554202, - .0651307, .0111258, -.3488668, -.2420985, 1.0226469, - .2334393, .0231393, -.0131121, .0016188, -.0011939, - .0002816, -.0001597, .0000411, -.0000231, -.0057896, - -.3928941, -.3100781, -.3068321, 1.2428157, .3438432, - .0016777, .0008998, -.0001784, .0000665, -.0020978, - -.2033551, -.2257071, -.1270196, .4575776, .6421118, - .1233852, -.0044024, .1581856, .1214622, -.5048756, - -.3818831, .4461988, .8268196, .0446912, -.0208780, - .0029967, -.0017147, .0004069, -.0002265, .0030793, - .1806683, .2186397, .3457904, -.9362265, -.4956144, - 1.1195556, .2923328, .0094955, -.0022809, .0008100, - -.0729348, -.0614854, .2482935, .1974919, .2320015, - -1.3485372, 1.0099906, .4064609, .0080325, -.0018486, - .0003235, -.0001680, -.0012579, -.0626388, -.0893607, - -.1580780, .3934053, .1872411, -.5150285, -.2798843, - .8465628, .3724328, -.0006654, .0286086, .0229323, - -.0943298, -.0805002, -.1296090, .6139224, -.3508113, - -.5932509, .9369835, .3490434, -.0025198, .0012478, - .0000452, -.0073010, -.0063113, .0252948, .0202072, - .0409215, -.1708823, .0971663, .1681601, -.2640111, - -.2239823, .6708350, .4418762}, + std::vector{.0060074, -.0020978, .4344613, -.2033551, + .4832125, -.2257071, .1636239, -.1270196, + -.0015963, .4575776, .0016940, .6421118, + -.0001440, .1233852}, std::vector{5, 5}, std::vector{5, 5}), SlaterTypeAtomicShell( 3, std::vector{18.028978, 10.369350, 6.872231, 4.452468, 2.749827, 1.693471}, std::vector{4, 4, 4, 4, 4, 4}, - std::vector{ - .0378429, .9556506, .0090421, .0016354, -.0010230, - .0009556, -.0008153, .0002690, -.0001937, .0000488, - -.0000294, .0000078, -.0000044, .0164601, .8035708, - .2083421, .0139202, -.0096932, .0016627, -.0005323, - .0001241, -.0000275, .0000112, .0060074, .4344613, - .4832125, .1636239, -.0015963, .0016940, -.0001440, - .0188220, .1567141, .3214716, .3974978, .2554202, - .0651307, .0111258, -.3488668, -.2420985, 1.0226469, - .2334393, .0231393, -.0131121, .0016188, -.0011939, - .0002816, -.0001597, .0000411, -.0000231, -.0057896, - -.3928941, -.3100781, -.3068321, 1.2428157, .3438432, - .0016777, .0008998, -.0001784, .0000665, -.0020978, - -.2033551, -.2257071, -.1270196, .4575776, .6421118, - .1233852, -.0044024, .1581856, .1214622, -.5048756, - -.3818831, .4461988, .8268196, .0446912, -.0208780, - .0029967, -.0017147, .0004069, -.0002265, .0030793, - .1806683, .2186397, .3457904, -.9362265, -.4956144, - 1.1195556, .2923328, .0094955, -.0022809, .0008100, - -.0729348, -.0614854, .2482935, .1974919, .2320015, - -1.3485372, 1.0099906, .4064609, .0080325, -.0018486, - .0003235, -.0001680, -.0012579, -.0626388, -.0893607, - -.1580780, .3934053, .1872411, -.5150285, -.2798843, - .8465628, .3724328, -.0006654, .0286086, .0229323, - -.0943298, -.0805002, -.1296090, .6139224, -.3508113, - -.5932509, .9369835, .3490434, -.0025198, .0012478, - .0000452, -.0073010, -.0063113, .0252948, .0202072, - .0409215, -.1708823, .0971663, .1681601, -.2640111, - -.2239823, .6708350, .4418762}, + std::vector{.0188220, .1567141, .3214716, .3974978, + .2554202, .0651307}, std::vector{4}, std::vector{0})})}, {61, SlaterTypeAtom( @@ -858,34 +432,22 @@ static const std::map k00heavy{ .860376, .620681}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .0376526, .9559125, .0089390, .0016233, -.0010368, - .0009579, -.0008066, .0002632, -.0001882, .0000473, - -.0000283, .0000075, -.0000042, .0147527, .7884088, - .2253351, .0180510, -.0130505, .0025479, -.0007215, - .0001780, -.0000385, .0000158, .0060717, .4380676, - .4860553, .1587847, -.0044951, .0019419, -.0001365, - .0193596, .1648643, .3278102, .3914749, .2477985, - .0628556, .0111847, -.3492519, -.2422344, 1.0321402, - .2232796, .0220210, -.0121807, .0014615, -.0010782, - .0002550, -.0001433, .0000364, -.0000205, -.0051943, - -.3862441, -.2912606, -.2464740, 1.1777153, .3245239, - .0011625, .0010222, -.0001788, .0000670, -.0021350, - -.2062821, -.2297059, -.1275702, .4678161, .6400471, - .1212457, -.0043759, .1587153, .1220530, -.5114229, - -.3828191, .4295021, .8492604, .0445228, -.0204945, - .0029425, -.0016728, .0003918, -.0002186, .0028290, - .1781089, .2021721, .3006727, -.8940152, -.4860081, - 1.1177006, .3047514, .0096049, -.0023172, .0007878, - -.0733649, -.0619522, .2522198, .1984142, .2371947, - -1.3608166, 1.0041199, .4147918, .0079073, -.0017734, - .0003072, -.0001598, -.0011446, -.0613855, -.0809755, - -.1365237, .3700526, .1830755, -.5101101, -.2793934, - .8395816, .3742202, -.0006554, .0286388, .0230076, - -.0953906, -.0805159, -.1310700, .6163120, -.3517813, - -.5863252, .9190020, .3631372, -.0023696, .0011947, - .0000384, -.0072301, -.0062736, .0253323, .0199607, - .0408704, -.1697186, .0967379, .1637899, -.2546519, - -.2247685, .6676054, .4428291}, + .0376526, .0111847, -.0043759, .0007878, -.0006554, + .0000384, .9559125, -.3492519, .1587153, -.0733649, + .0286388, -.0072301, .0089390, -.2422344, .1220530, + -.0619522, .0230076, -.0062736, .0016233, 1.0321402, + -.5114229, .2522198, -.0953906, .0253323, -.0010368, + .2232796, -.3828191, .1984142, -.0805159, .0199607, + .0009579, .0220210, .4295021, .2371947, -.1310700, + .0408704, -.0008066, -.0121807, .8492604, -1.3608166, + .6163120, -.1697186, .0002632, .0014615, .0445228, + 1.0041199, -.3517813, .0967379, -.0001882, -.0010782, + -.0204945, .4147918, -.5863252, .1637899, .0000473, + .0002550, .0029425, .0079073, .9190020, -.2546519, + -.0000283, -.0001433, -.0016728, -.0017734, .3631372, + -.2247685, .0000075, .0000364, .0003918, .0003072, + -.0023696, .6676054, -.0000042, -.0000205, -.0002186, + -.0001598, .0011947, .4428291}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -895,104 +457,32 @@ static const std::map k00heavy{ 7.065332, 5.888728, 2.506045, 1.698957}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - .0376526, .9559125, .0089390, .0016233, -.0010368, - .0009579, -.0008066, .0002632, -.0001882, .0000473, - -.0000283, .0000075, -.0000042, .0147527, .7884088, - .2253351, .0180510, -.0130505, .0025479, -.0007215, - .0001780, -.0000385, .0000158, .0060717, .4380676, - .4860553, .1587847, -.0044951, .0019419, -.0001365, - .0193596, .1648643, .3278102, .3914749, .2477985, - .0628556, .0111847, -.3492519, -.2422344, 1.0321402, - .2232796, .0220210, -.0121807, .0014615, -.0010782, - .0002550, -.0001433, .0000364, -.0000205, -.0051943, - -.3862441, -.2912606, -.2464740, 1.1777153, .3245239, - .0011625, .0010222, -.0001788, .0000670, -.0021350, - -.2062821, -.2297059, -.1275702, .4678161, .6400471, - .1212457, -.0043759, .1587153, .1220530, -.5114229, - -.3828191, .4295021, .8492604, .0445228, -.0204945, - .0029425, -.0016728, .0003918, -.0002186, .0028290, - .1781089, .2021721, .3006727, -.8940152, -.4860081, - 1.1177006, .3047514, .0096049, -.0023172, .0007878, - -.0733649, -.0619522, .2522198, .1984142, .2371947, - -1.3608166, 1.0041199, .4147918, .0079073, -.0017734, - .0003072, -.0001598, -.0011446, -.0613855, -.0809755, - -.1365237, .3700526, .1830755, -.5101101, -.2793934, - .8395816, .3742202, -.0006554, .0286388, .0230076, - -.0953906, -.0805159, -.1310700, .6163120, -.3517813, - -.5863252, .9190020, .3631372, -.0023696, .0011947, - .0000384, -.0072301, -.0062736, .0253323, .0199607, - .0408704, -.1697186, .0967379, .1637899, -.2546519, - -.2247685, .6676054, .4428291}, + .0147527, -.0051943, .0028290, -.0011446, .7884088, + -.3862441, .1781089, -.0613855, .2253351, -.2912606, + .2021721, -.0809755, .0180510, -.2464740, .3006727, + -.1365237, -.0130505, 1.1777153, -.8940152, .3700526, + .0025479, .3245239, -.4860081, .1830755, -.0007215, + .0011625, 1.1177006, -.5101101, .0001780, .0010222, + .3047514, -.2793934, -.0000385, -.0001788, .0096049, + .8395816, .0000158, .0000670, -.0023172, .3742202}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{37.170325, 20.912933, 16.725468, 11.821550, 9.400657, 6.192424, 4.043059}, std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector{ - .0376526, .9559125, .0089390, .0016233, -.0010368, - .0009579, -.0008066, .0002632, -.0001882, .0000473, - -.0000283, .0000075, -.0000042, .0147527, .7884088, - .2253351, .0180510, -.0130505, .0025479, -.0007215, - .0001780, -.0000385, .0000158, .0060717, .4380676, - .4860553, .1587847, -.0044951, .0019419, -.0001365, - .0193596, .1648643, .3278102, .3914749, .2477985, - .0628556, .0111847, -.3492519, -.2422344, 1.0321402, - .2232796, .0220210, -.0121807, .0014615, -.0010782, - .0002550, -.0001433, .0000364, -.0000205, -.0051943, - -.3862441, -.2912606, -.2464740, 1.1777153, .3245239, - .0011625, .0010222, -.0001788, .0000670, -.0021350, - -.2062821, -.2297059, -.1275702, .4678161, .6400471, - .1212457, -.0043759, .1587153, .1220530, -.5114229, - -.3828191, .4295021, .8492604, .0445228, -.0204945, - .0029425, -.0016728, .0003918, -.0002186, .0028290, - .1781089, .2021721, .3006727, -.8940152, -.4860081, - 1.1177006, .3047514, .0096049, -.0023172, .0007878, - -.0733649, -.0619522, .2522198, .1984142, .2371947, - -1.3608166, 1.0041199, .4147918, .0079073, -.0017734, - .0003072, -.0001598, -.0011446, -.0613855, -.0809755, - -.1365237, .3700526, .1830755, -.5101101, -.2793934, - .8395816, .3742202, -.0006554, .0286388, .0230076, - -.0953906, -.0805159, -.1310700, .6163120, -.3517813, - -.5863252, .9190020, .3631372, -.0023696, .0011947, - .0000384, -.0072301, -.0062736, .0253323, .0199607, - .0408704, -.1697186, .0967379, .1637899, -.2546519, - -.2247685, .6676054, .4428291}, + std::vector{.0060717, -.0021350, .4380676, -.2062821, + .4860553, -.2297059, .1587847, -.1275702, + -.0044951, .4678161, .0019419, .6400471, + -.0001365, .1212457}, std::vector{5, 5}, std::vector{5, 5}), SlaterTypeAtomicShell( 3, std::vector{18.396071, 10.595185, 7.014692, 4.559395, 2.824301, 1.742054}, std::vector{4, 4, 4, 4, 4, 4}, - std::vector{ - .0376526, .9559125, .0089390, .0016233, -.0010368, - .0009579, -.0008066, .0002632, -.0001882, .0000473, - -.0000283, .0000075, -.0000042, .0147527, .7884088, - .2253351, .0180510, -.0130505, .0025479, -.0007215, - .0001780, -.0000385, .0000158, .0060717, .4380676, - .4860553, .1587847, -.0044951, .0019419, -.0001365, - .0193596, .1648643, .3278102, .3914749, .2477985, - .0628556, .0111847, -.3492519, -.2422344, 1.0321402, - .2232796, .0220210, -.0121807, .0014615, -.0010782, - .0002550, -.0001433, .0000364, -.0000205, -.0051943, - -.3862441, -.2912606, -.2464740, 1.1777153, .3245239, - .0011625, .0010222, -.0001788, .0000670, -.0021350, - -.2062821, -.2297059, -.1275702, .4678161, .6400471, - .1212457, -.0043759, .1587153, .1220530, -.5114229, - -.3828191, .4295021, .8492604, .0445228, -.0204945, - .0029425, -.0016728, .0003918, -.0002186, .0028290, - .1781089, .2021721, .3006727, -.8940152, -.4860081, - 1.1177006, .3047514, .0096049, -.0023172, .0007878, - -.0733649, -.0619522, .2522198, .1984142, .2371947, - -1.3608166, 1.0041199, .4147918, .0079073, -.0017734, - .0003072, -.0001598, -.0011446, -.0613855, -.0809755, - -.1365237, .3700526, .1830755, -.5101101, -.2793934, - .8395816, .3742202, -.0006554, .0286388, .0230076, - -.0953906, -.0805159, -.1310700, .6163120, -.3517813, - -.5863252, .9190020, .3631372, -.0023696, .0011947, - .0000384, -.0072301, -.0062736, .0253323, .0199607, - .0408704, -.1697186, .0967379, .1637899, -.2546519, - -.2247685, .6676054, .4428291}, + std::vector{.0193596, .1648643, .3278102, .3914749, + .2477985, .0628556}, std::vector{5}, std::vector{0})})}, {62, SlaterTypeAtom( @@ -1013,34 +503,22 @@ static const std::map k00heavy{ .868757, .624307}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .0387559, .9551018, .0085391, .0016798, -.0010909, - .0009905, -.0008191, .0002650, -.0001879, .0000471, - -.0000281, .0000072, -.0000041, .0128293, .7698796, - .2458547, .0215147, -.0153342, .0034048, -.0009285, - .0002346, -.0000502, .0000206, .0054904, .4333531, - .4830415, .1629644, -.0005188, .0017426, -.0000812, - .0200298, .1755422, .3376071, .3829486, .2371633, - .0595922, .0115616, -.3502588, -.2423404, 1.0428324, - .2122095, .0207848, -.0111736, .0013239, -.0009784, - .0002325, -.0001298, .0000325, -.0000183, -.0045170, - -.3777737, -.2770595, -.1890108, 1.1256312, .2977482, - .0004111, .0011476, -.0001809, .0000676, -.0019121, - -.2050253, -.2309239, -.1176802, .4670507, .6332190, - .1172183, -.0044441, .1594399, .1227711, -.5188718, - -.3836314, .4172064, .8680290, .0441635, -.0199835, - .0028620, -.0016202, .0003727, -.0002083, .0025373, - .1745975, .1892418, .2602644, -.8695162, -.4636421, - 1.1226711, .3081420, .0094603, -.0022605, .0007837, - -.0738288, -.0624809, .2565352, .1991848, .2350371, - -1.3655623, .9947914, .4263414, .0078087, -.0017186, - .0002928, -.0001526, -.0010145, -.0597995, -.0740265, - -.1167911, .3530641, .1747008, -.5093662, -.2753301, - .8271293, .3829636, -.0006638, .0286847, .0230812, - -.0965237, -.0804862, -.1288094, .6145362, -.3500220, - -.5809364, .9002921, .3772017, -.0019767, .0010134, - .0000340, -.0071665, -.0062414, .0254052, .0197176, - .0398236, -.1675405, .0955977, .1600779, -.2453857, - -.2257178, .6681294, .4401656}, + .0387559, .0115616, -.0044441, .0007837, -.0006638, + .0000340, .9551018, -.3502588, .1594399, -.0738288, + .0286847, -.0071665, .0085391, -.2423404, .1227711, + -.0624809, .0230812, -.0062414, .0016798, 1.0428324, + -.5188718, .2565352, -.0965237, .0254052, -.0010909, + .2122095, -.3836314, .1991848, -.0804862, .0197176, + .0009905, .0207848, .4172064, .2350371, -.1288094, + .0398236, -.0008191, -.0111736, .8680290, -1.3655623, + .6145362, -.1675405, .0002650, .0013239, .0441635, + .9947914, -.3500220, .0955977, -.0001879, -.0009784, + -.0199835, .4263414, -.5809364, .1600779, .0000471, + .0002325, .0028620, .0078087, .9002921, -.2453857, + -.0000281, -.0001298, -.0016202, -.0017186, .3772017, + -.2257178, .0000072, .0000325, .0003727, .0002928, + -.0019767, .6681294, -.0000041, -.0000183, -.0002083, + -.0001526, .0010134, .4401656}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1050,104 +528,32 @@ static const std::map k00heavy{ 7.244475, 6.017516, 2.554320, 1.728467}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - .0387559, .9551018, .0085391, .0016798, -.0010909, - .0009905, -.0008191, .0002650, -.0001879, .0000471, - -.0000281, .0000072, -.0000041, .0128293, .7698796, - .2458547, .0215147, -.0153342, .0034048, -.0009285, - .0002346, -.0000502, .0000206, .0054904, .4333531, - .4830415, .1629644, -.0005188, .0017426, -.0000812, - .0200298, .1755422, .3376071, .3829486, .2371633, - .0595922, .0115616, -.3502588, -.2423404, 1.0428324, - .2122095, .0207848, -.0111736, .0013239, -.0009784, - .0002325, -.0001298, .0000325, -.0000183, -.0045170, - -.3777737, -.2770595, -.1890108, 1.1256312, .2977482, - .0004111, .0011476, -.0001809, .0000676, -.0019121, - -.2050253, -.2309239, -.1176802, .4670507, .6332190, - .1172183, -.0044441, .1594399, .1227711, -.5188718, - -.3836314, .4172064, .8680290, .0441635, -.0199835, - .0028620, -.0016202, .0003727, -.0002083, .0025373, - .1745975, .1892418, .2602644, -.8695162, -.4636421, - 1.1226711, .3081420, .0094603, -.0022605, .0007837, - -.0738288, -.0624809, .2565352, .1991848, .2350371, - -1.3655623, .9947914, .4263414, .0078087, -.0017186, - .0002928, -.0001526, -.0010145, -.0597995, -.0740265, - -.1167911, .3530641, .1747008, -.5093662, -.2753301, - .8271293, .3829636, -.0006638, .0286847, .0230812, - -.0965237, -.0804862, -.1288094, .6145362, -.3500220, - -.5809364, .9002921, .3772017, -.0019767, .0010134, - .0000340, -.0071665, -.0062414, .0254052, .0197176, - .0398236, -.1675405, .0955977, .1600779, -.2453857, - -.2257178, .6681294, .4401656}, + .0128293, -.0045170, .0025373, -.0010145, .7698796, + -.3777737, .1745975, -.0597995, .2458547, -.2770595, + .1892418, -.0740265, .0215147, -.1890108, .2602644, + -.1167911, -.0153342, 1.1256312, -.8695162, .3530641, + .0034048, .2977482, -.4636421, .1747008, -.0009285, + .0004111, 1.1226711, -.5093662, .0002346, .0011476, + .3081420, -.2753301, -.0000502, -.0001809, .0094603, + .8271293, .0000206, .0000676, -.0022605, .3829636}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{38.244436, 21.430627, 17.191602, 12.265523, 9.551774, 6.314693, 4.118198}, std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector{ - .0387559, .9551018, .0085391, .0016798, -.0010909, - .0009905, -.0008191, .0002650, -.0001879, .0000471, - -.0000281, .0000072, -.0000041, .0128293, .7698796, - .2458547, .0215147, -.0153342, .0034048, -.0009285, - .0002346, -.0000502, .0000206, .0054904, .4333531, - .4830415, .1629644, -.0005188, .0017426, -.0000812, - .0200298, .1755422, .3376071, .3829486, .2371633, - .0595922, .0115616, -.3502588, -.2423404, 1.0428324, - .2122095, .0207848, -.0111736, .0013239, -.0009784, - .0002325, -.0001298, .0000325, -.0000183, -.0045170, - -.3777737, -.2770595, -.1890108, 1.1256312, .2977482, - .0004111, .0011476, -.0001809, .0000676, -.0019121, - -.2050253, -.2309239, -.1176802, .4670507, .6332190, - .1172183, -.0044441, .1594399, .1227711, -.5188718, - -.3836314, .4172064, .8680290, .0441635, -.0199835, - .0028620, -.0016202, .0003727, -.0002083, .0025373, - .1745975, .1892418, .2602644, -.8695162, -.4636421, - 1.1226711, .3081420, .0094603, -.0022605, .0007837, - -.0738288, -.0624809, .2565352, .1991848, .2350371, - -1.3655623, .9947914, .4263414, .0078087, -.0017186, - .0002928, -.0001526, -.0010145, -.0597995, -.0740265, - -.1167911, .3530641, .1747008, -.5093662, -.2753301, - .8271293, .3829636, -.0006638, .0286847, .0230812, - -.0965237, -.0804862, -.1288094, .6145362, -.3500220, - -.5809364, .9002921, .3772017, -.0019767, .0010134, - .0000340, -.0071665, -.0062414, .0254052, .0197176, - .0398236, -.1675405, .0955977, .1600779, -.2453857, - -.2257178, .6681294, .4401656}, + std::vector{.0054904, -.0019121, .4333531, -.2050253, + .4830415, -.2309239, .1629644, -.1176802, + -.0005188, .4670507, .0017426, .6332190, + -.0000812, .1172183}, std::vector{5, 5}, std::vector{5, 5}), SlaterTypeAtomicShell( 3, std::vector{18.738213, 10.788462, 7.107954, 4.631628, 2.885482, 1.789754}, std::vector{4, 4, 4, 4, 4, 4}, - std::vector{ - .0387559, .9551018, .0085391, .0016798, -.0010909, - .0009905, -.0008191, .0002650, -.0001879, .0000471, - -.0000281, .0000072, -.0000041, .0128293, .7698796, - .2458547, .0215147, -.0153342, .0034048, -.0009285, - .0002346, -.0000502, .0000206, .0054904, .4333531, - .4830415, .1629644, -.0005188, .0017426, -.0000812, - .0200298, .1755422, .3376071, .3829486, .2371633, - .0595922, .0115616, -.3502588, -.2423404, 1.0428324, - .2122095, .0207848, -.0111736, .0013239, -.0009784, - .0002325, -.0001298, .0000325, -.0000183, -.0045170, - -.3777737, -.2770595, -.1890108, 1.1256312, .2977482, - .0004111, .0011476, -.0001809, .0000676, -.0019121, - -.2050253, -.2309239, -.1176802, .4670507, .6332190, - .1172183, -.0044441, .1594399, .1227711, -.5188718, - -.3836314, .4172064, .8680290, .0441635, -.0199835, - .0028620, -.0016202, .0003727, -.0002083, .0025373, - .1745975, .1892418, .2602644, -.8695162, -.4636421, - 1.1226711, .3081420, .0094603, -.0022605, .0007837, - -.0738288, -.0624809, .2565352, .1991848, .2350371, - -1.3655623, .9947914, .4263414, .0078087, -.0017186, - .0002928, -.0001526, -.0010145, -.0597995, -.0740265, - -.1167911, .3530641, .1747008, -.5093662, -.2753301, - .8271293, .3829636, -.0006638, .0286847, .0230812, - -.0965237, -.0804862, -.1288094, .6145362, -.3500220, - -.5809364, .9002921, .3772017, -.0019767, .0010134, - .0000340, -.0071665, -.0062414, .0254052, .0197176, - .0398236, -.1675405, .0955977, .1600779, -.2453857, - -.2257178, .6681294, .4401656}, + std::vector{.0200298, .1755422, .3376071, .3829486, + .2371633, .0595922}, std::vector{6}, std::vector{0})})}, {63, SlaterTypeAtom( @@ -1168,34 +574,22 @@ static const std::map k00heavy{ .880123, .630366}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .0396890, .9544307, .0081860, .0017165, -.0011322, - .0010130, -.0008238, .0002645, -.0001849, .0000451, - -.0000270, .0000071, -.0000040, -.0117778, -.7617137, - -.2549446, -.0223334, .0155142, -.0036625, .0010064, - -.0002539, .0000541, -.0000221, .0052766, .4336767, - .4838806, .1616225, -.0008665, .0018418, -.0000649, - .0205530, .1846057, .3482363, .3767843, .2258755, - .0551175, .0119594, -.3512656, -.2428338, 1.0520637, - .2032609, .0193237, -.0100344, .0011419, -.0008437, - .0001963, -.0001096, .0000280, -.0000157, -.0041233, - -.3747002, -.2722306, -.1611394, 1.1079101, .2797576, - -.0000781, .0012103, -.0001777, .0000658, -.0018367, - -.2060677, -.2337758, -.1135126, .4720152, .6290323, - .1150725, -.0045411, .1601771, .1236103, -.5254346, - -.3855261, .4084007, .8832894, .0437972, -.0193454, - .0026807, -.0015265, .0003602, -.0002005, .0023670, - .1735450, .1859051, .2449422, -.8751312, -.4421369, - 1.1289997, .3050669, .0091511, -.0021527, .0007967, - -.0742787, -.0630478, .2603338, .2004215, .2311582, - -1.3684340, .9726206, .4507848, .0078115, -.0017536, - .0003050, -.0001583, -.0009353, -.0590199, -.0714562, - -.1080914, .3491886, .1669613, -.5100191, -.2681361, - .8166134, .3902818, -.0006835, .0287203, .0231432, - -.0973770, -.0806542, -.1254172, .6111545, -.3401159, - -.5809316, .9022193, .3687225, -.0022276, .0011189, - .0000407, -.0071187, -.0061940, .0253892, .0196043, - .0382502, -.1647640, .0916990, .1588445, -.2450158, - -.2191528, .6585999, .4488125}, + .0396890, .0119594, -.0045411, .0007967, -.0006835, + .0000407, .9544307, -.3512656, .1601771, -.0742787, + .0287203, -.0071187, .0081860, -.2428338, .1236103, + -.0630478, .0231432, -.0061940, .0017165, 1.0520637, + -.5254346, .2603338, -.0973770, .0253892, -.0011322, + .2032609, -.3855261, .2004215, -.0806542, .0196043, + .0010130, .0193237, .4084007, .2311582, -.1254172, + .0382502, -.0008238, -.0100344, .8832894, -1.3684340, + .6111545, -.1647640, .0002645, .0011419, .0437972, + .9726206, -.3401159, .0916990, -.0001849, -.0008437, + -.0193454, .4507848, -.5809316, .1588445, .0000451, + .0001963, .0026807, .0078115, .9022193, -.2450158, + -.0000270, -.0001096, -.0015265, -.0017536, .3687225, + -.2191528, .0000071, .0000280, .0003602, .0003050, + -.0022276, .6585999, -.0000040, -.0000157, -.0002005, + -.0001583, .0011189, .4488125}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1205,104 +599,32 @@ static const std::map k00heavy{ 7.399224, 6.128648, 2.600679, 1.754749}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - .0396890, .9544307, .0081860, .0017165, -.0011322, - .0010130, -.0008238, .0002645, -.0001849, .0000451, - -.0000270, .0000071, -.0000040, -.0117778, -.7617137, - -.2549446, -.0223334, .0155142, -.0036625, .0010064, - -.0002539, .0000541, -.0000221, .0052766, .4336767, - .4838806, .1616225, -.0008665, .0018418, -.0000649, - .0205530, .1846057, .3482363, .3767843, .2258755, - .0551175, .0119594, -.3512656, -.2428338, 1.0520637, - .2032609, .0193237, -.0100344, .0011419, -.0008437, - .0001963, -.0001096, .0000280, -.0000157, -.0041233, - -.3747002, -.2722306, -.1611394, 1.1079101, .2797576, - -.0000781, .0012103, -.0001777, .0000658, -.0018367, - -.2060677, -.2337758, -.1135126, .4720152, .6290323, - .1150725, -.0045411, .1601771, .1236103, -.5254346, - -.3855261, .4084007, .8832894, .0437972, -.0193454, - .0026807, -.0015265, .0003602, -.0002005, .0023670, - .1735450, .1859051, .2449422, -.8751312, -.4421369, - 1.1289997, .3050669, .0091511, -.0021527, .0007967, - -.0742787, -.0630478, .2603338, .2004215, .2311582, - -1.3684340, .9726206, .4507848, .0078115, -.0017536, - .0003050, -.0001583, -.0009353, -.0590199, -.0714562, - -.1080914, .3491886, .1669613, -.5100191, -.2681361, - .8166134, .3902818, -.0006835, .0287203, .0231432, - -.0973770, -.0806542, -.1254172, .6111545, -.3401159, - -.5809316, .9022193, .3687225, -.0022276, .0011189, - .0000407, -.0071187, -.0061940, .0253892, .0196043, - .0382502, -.1647640, .0916990, .1588445, -.2450158, - -.2191528, .6585999, .4488125}, + -.0117778, -.0041233, .0023670, -.0009353, -.7617137, + -.3747002, .1735450, -.0590199, -.2549446, -.2722306, + .1859051, -.0714562, -.0223334, -.1611394, .2449422, + -.1080914, .0155142, 1.1079101, -.8751312, .3491886, + -.0036625, .2797576, -.4421369, .1669613, .0010064, + -.0000781, 1.1289997, -.5100191, -.0002539, .0012103, + .3050669, -.2681361, .0000541, -.0001777, .0091511, + .8166134, -.0000221, .0000658, -.0021527, .3902818}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{39.027658, 21.857710, 17.561048, 12.522999, 9.746916, 6.446731, 4.199686}, std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector{ - .0396890, .9544307, .0081860, .0017165, -.0011322, - .0010130, -.0008238, .0002645, -.0001849, .0000451, - -.0000270, .0000071, -.0000040, -.0117778, -.7617137, - -.2549446, -.0223334, .0155142, -.0036625, .0010064, - -.0002539, .0000541, -.0000221, .0052766, .4336767, - .4838806, .1616225, -.0008665, .0018418, -.0000649, - .0205530, .1846057, .3482363, .3767843, .2258755, - .0551175, .0119594, -.3512656, -.2428338, 1.0520637, - .2032609, .0193237, -.0100344, .0011419, -.0008437, - .0001963, -.0001096, .0000280, -.0000157, -.0041233, - -.3747002, -.2722306, -.1611394, 1.1079101, .2797576, - -.0000781, .0012103, -.0001777, .0000658, -.0018367, - -.2060677, -.2337758, -.1135126, .4720152, .6290323, - .1150725, -.0045411, .1601771, .1236103, -.5254346, - -.3855261, .4084007, .8832894, .0437972, -.0193454, - .0026807, -.0015265, .0003602, -.0002005, .0023670, - .1735450, .1859051, .2449422, -.8751312, -.4421369, - 1.1289997, .3050669, .0091511, -.0021527, .0007967, - -.0742787, -.0630478, .2603338, .2004215, .2311582, - -1.3684340, .9726206, .4507848, .0078115, -.0017536, - .0003050, -.0001583, -.0009353, -.0590199, -.0714562, - -.1080914, .3491886, .1669613, -.5100191, -.2681361, - .8166134, .3902818, -.0006835, .0287203, .0231432, - -.0973770, -.0806542, -.1254172, .6111545, -.3401159, - -.5809316, .9022193, .3687225, -.0022276, .0011189, - .0000407, -.0071187, -.0061940, .0253892, .0196043, - .0382502, -.1647640, .0916990, .1588445, -.2450158, - -.2191528, .6585999, .4488125}, + std::vector{.0052766, -.0018367, .4336767, -.2060677, + .4838806, -.2337758, .1616225, -.1135126, + -.0008665, .4720152, .0018418, .6290323, + -.0000649, .1150725}, std::vector{5, 5}, std::vector{5, 5}), SlaterTypeAtomicShell( 3, std::vector{19.096807, 11.001211, 7.210563, 4.694780, 2.936420, 1.834357}, std::vector{4, 4, 4, 4, 4, 4}, - std::vector{ - .0396890, .9544307, .0081860, .0017165, -.0011322, - .0010130, -.0008238, .0002645, -.0001849, .0000451, - -.0000270, .0000071, -.0000040, -.0117778, -.7617137, - -.2549446, -.0223334, .0155142, -.0036625, .0010064, - -.0002539, .0000541, -.0000221, .0052766, .4336767, - .4838806, .1616225, -.0008665, .0018418, -.0000649, - .0205530, .1846057, .3482363, .3767843, .2258755, - .0551175, .0119594, -.3512656, -.2428338, 1.0520637, - .2032609, .0193237, -.0100344, .0011419, -.0008437, - .0001963, -.0001096, .0000280, -.0000157, -.0041233, - -.3747002, -.2722306, -.1611394, 1.1079101, .2797576, - -.0000781, .0012103, -.0001777, .0000658, -.0018367, - -.2060677, -.2337758, -.1135126, .4720152, .6290323, - .1150725, -.0045411, .1601771, .1236103, -.5254346, - -.3855261, .4084007, .8832894, .0437972, -.0193454, - .0026807, -.0015265, .0003602, -.0002005, .0023670, - .1735450, .1859051, .2449422, -.8751312, -.4421369, - 1.1289997, .3050669, .0091511, -.0021527, .0007967, - -.0742787, -.0630478, .2603338, .2004215, .2311582, - -1.3684340, .9726206, .4507848, .0078115, -.0017536, - .0003050, -.0001583, -.0009353, -.0590199, -.0714562, - -.1080914, .3491886, .1669613, -.5100191, -.2681361, - .8166134, .3902818, -.0006835, .0287203, .0231432, - -.0973770, -.0806542, -.1254172, .6111545, -.3401159, - -.5809316, .9022193, .3687225, -.0022276, .0011189, - .0000407, -.0071187, -.0061940, .0253892, .0196043, - .0382502, -.1647640, .0916990, .1588445, -.2450158, - -.2191528, .6585999, .4488125}, + std::vector{.0205530, .1846057, .3482363, .3767843, + .2258755, .0551175}, std::vector{7}, std::vector{0})})}, {64, SlaterTypeAtom( @@ -1323,37 +645,22 @@ static const std::map k00heavy{ .960339, .672792}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .0420691, .9525147, .0075650, .0018127, -.0012151, - .0010492, -.0008261, .0002810, -.0002049, .0000547, - -.0000322, .0000079, -.0000042, -.0107638, -.7530522, - -.2644268, -.0232697, .0156807, -.0040411, .0012300, - -.0003029, .0000604, -.0000245, .0058312, .4511434, - .5051879, .1405776, -.0234851, .0048487, -.0008887, - .0002546, -.0000519, .0218561, .2029585, .3742865, - .3664927, .1923501, .0339587, .0127455, -.3529691, - -.2433260, 1.0631018, .1928545, .0173924, -.0084947, - .0009599, -.0007538, .0001965, -.0001073, .0000255, - -.0000134, -.0037609, -.3712357, -.2695431, -.1395232, - 1.1051456, .2563903, -.0029274, .0017308, -.0002516, - .0000884, -.0022044, -.2162180, -.2541038, -.0324071, - .5331148, .5676620, .0610118, -.0017668, .0005846, - -.0047526, .1611296, .1246522, -.5333925, -.3878813, - .3944648, .9061253, .0442898, -.0207889, .0032025, - -.0017757, .0003860, -.0002006, .0021707, .1731237, - .1816029, .2230787, -.8724022, -.4477478, 1.1346508, - .3269394, .0093536, -.0021750, .0007132, .0525862, - .0679004, -.0155780, -.1157790, -.2227439, .1736178, - .6154078, .4040166, .0008158, -.0749927, -.0639987, - .2658271, .2019952, .2180020, -1.3635768, 1.0571236, - .3667872, .0076058, -.0015560, .0002614, -.0001249, - -.0008905, -.0607787, -.0726016, -.1059017, .3667072, - .1675361, -.5211082, -.3039613, .8732748, .3499930, - -.0006954, .0296509, .0241160, -.1019239, -.0830467, - -.1230900, .6247937, -.3808640, -.5910739, .9236428, - .3786176, -.0009589, .0005687, .0000720, -.0076424, - -.0065899, .0273059, .0211034, .0377354, -.1725984, - .1024853, .1735755, -.2672035, -.2292665, .6108239, - .5067429}, + .0420691, .0127455, -.0047526, .0008158, -.0006954, + .0000720, .9525147, -.3529691, .1611296, -.0749927, + .0296509, -.0076424, .0075650, -.2433260, .1246522, + -.0639987, .0241160, -.0065899, .0018127, 1.0631018, + -.5333925, .2658271, -.1019239, .0273059, -.0012151, + .1928545, -.3878813, .2019952, -.0830467, .0211034, + .0010492, .0173924, .3944648, .2180020, -.1230900, + .0377354, -.0008261, -.0084947, .9061253, -1.3635768, + .6247937, -.1725984, .0002810, .0009599, .0442898, + 1.0571236, -.3808640, .1024853, -.0002049, -.0007538, + -.0207889, .3667872, -.5910739, .1735755, .0000547, + .0001965, .0032025, .0076058, .9236428, -.2672035, + -.0000322, -.0001073, -.0017757, -.0015560, .3786176, + -.2292665, .0000079, .0000255, .0003860, .0002614, + -.0009589, .6108239, -.0000042, -.0000134, -.0002006, + -.0001249, .0005687, .5067429}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1363,37 +670,14 @@ static const std::map k00heavy{ 7.661230, 6.362660, 2.703895, 1.822405}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - .0420691, .9525147, .0075650, .0018127, -.0012151, - .0010492, -.0008261, .0002810, -.0002049, .0000547, - -.0000322, .0000079, -.0000042, -.0107638, -.7530522, - -.2644268, -.0232697, .0156807, -.0040411, .0012300, - -.0003029, .0000604, -.0000245, .0058312, .4511434, - .5051879, .1405776, -.0234851, .0048487, -.0008887, - .0002546, -.0000519, .0218561, .2029585, .3742865, - .3664927, .1923501, .0339587, .0127455, -.3529691, - -.2433260, 1.0631018, .1928545, .0173924, -.0084947, - .0009599, -.0007538, .0001965, -.0001073, .0000255, - -.0000134, -.0037609, -.3712357, -.2695431, -.1395232, - 1.1051456, .2563903, -.0029274, .0017308, -.0002516, - .0000884, -.0022044, -.2162180, -.2541038, -.0324071, - .5331148, .5676620, .0610118, -.0017668, .0005846, - -.0047526, .1611296, .1246522, -.5333925, -.3878813, - .3944648, .9061253, .0442898, -.0207889, .0032025, - -.0017757, .0003860, -.0002006, .0021707, .1731237, - .1816029, .2230787, -.8724022, -.4477478, 1.1346508, - .3269394, .0093536, -.0021750, .0007132, .0525862, - .0679004, -.0155780, -.1157790, -.2227439, .1736178, - .6154078, .4040166, .0008158, -.0749927, -.0639987, - .2658271, .2019952, .2180020, -1.3635768, 1.0571236, - .3667872, .0076058, -.0015560, .0002614, -.0001249, - -.0008905, -.0607787, -.0726016, -.1059017, .3667072, - .1675361, -.5211082, -.3039613, .8732748, .3499930, - -.0006954, .0296509, .0241160, -.1019239, -.0830467, - -.1230900, .6247937, -.3808640, -.5910739, .9236428, - .3786176, -.0009589, .0005687, .0000720, -.0076424, - -.0065899, .0273059, .0211034, .0377354, -.1725984, - .1024853, .1735755, -.2672035, -.2292665, .6108239, - .5067429}, + -.0107638, -.0037609, .0021707, -.0008905, -.7530522, + -.3712357, .1731237, -.0607787, -.2644268, -.2695431, + .1816029, -.0726016, -.0232697, -.1395232, .2230787, + -.1059017, .0156807, 1.1051456, -.8724022, .3667072, + -.0040411, .2563903, -.4477478, .1675361, .0012300, + -.0029274, 1.1346508, -.5211082, -.0003029, .0017308, + .3269394, -.3039613, .0000604, -.0002516, .0093536, + .8732748, -.0000245, .0000884, -.0021750, .3499930}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1401,76 +685,21 @@ static const std::map k00heavy{ 9.278723, 6.234138, 3.901196, 2.198174, 1.221245}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector{ - .0420691, .9525147, .0075650, .0018127, -.0012151, - .0010492, -.0008261, .0002810, -.0002049, .0000547, - -.0000322, .0000079, -.0000042, -.0107638, -.7530522, - -.2644268, -.0232697, .0156807, -.0040411, .0012300, - -.0003029, .0000604, -.0000245, .0058312, .4511434, - .5051879, .1405776, -.0234851, .0048487, -.0008887, - .0002546, -.0000519, .0218561, .2029585, .3742865, - .3664927, .1923501, .0339587, .0127455, -.3529691, - -.2433260, 1.0631018, .1928545, .0173924, -.0084947, - .0009599, -.0007538, .0001965, -.0001073, .0000255, - -.0000134, -.0037609, -.3712357, -.2695431, -.1395232, - 1.1051456, .2563903, -.0029274, .0017308, -.0002516, - .0000884, -.0022044, -.2162180, -.2541038, -.0324071, - .5331148, .5676620, .0610118, -.0017668, .0005846, - -.0047526, .1611296, .1246522, -.5333925, -.3878813, - .3944648, .9061253, .0442898, -.0207889, .0032025, - -.0017757, .0003860, -.0002006, .0021707, .1731237, - .1816029, .2230787, -.8724022, -.4477478, 1.1346508, - .3269394, .0093536, -.0021750, .0007132, .0525862, - .0679004, -.0155780, -.1157790, -.2227439, .1736178, - .6154078, .4040166, .0008158, -.0749927, -.0639987, - .2658271, .2019952, .2180020, -1.3635768, 1.0571236, - .3667872, .0076058, -.0015560, .0002614, -.0001249, - -.0008905, -.0607787, -.0726016, -.1059017, .3667072, - .1675361, -.5211082, -.3039613, .8732748, .3499930, - -.0006954, .0296509, .0241160, -.1019239, -.0830467, - -.1230900, .6247937, -.3808640, -.5910739, .9236428, - .3786176, -.0009589, .0005687, .0000720, -.0076424, - -.0065899, .0273059, .0211034, .0377354, -.1725984, - .1024853, .1735755, -.2672035, -.2292665, .6108239, - .5067429}, + std::vector{.0058312, -.0022044, .0007132, .4511434, + -.2162180, .0525862, .5051879, -.2541038, + .0679004, .1405776, -.0324071, -.0155780, + -.0234851, .5331148, -.1157790, .0048487, + .5676620, -.2227439, -.0008887, .0610118, + .1736178, .0002546, -.0017668, .6154078, + -.0000519, .0005846, .4040166}, std::vector{5, 5, 1}, std::vector{5, 5, 0}), SlaterTypeAtomicShell( 3, std::vector{19.447696, 11.191024, 7.273950, 4.772530, 3.057018, 1.968402}, std::vector{4, 4, 4, 4, 4, 4}, - std::vector{ - .0420691, .9525147, .0075650, .0018127, -.0012151, - .0010492, -.0008261, .0002810, -.0002049, .0000547, - -.0000322, .0000079, -.0000042, -.0107638, -.7530522, - -.2644268, -.0232697, .0156807, -.0040411, .0012300, - -.0003029, .0000604, -.0000245, .0058312, .4511434, - .5051879, .1405776, -.0234851, .0048487, -.0008887, - .0002546, -.0000519, .0218561, .2029585, .3742865, - .3664927, .1923501, .0339587, .0127455, -.3529691, - -.2433260, 1.0631018, .1928545, .0173924, -.0084947, - .0009599, -.0007538, .0001965, -.0001073, .0000255, - -.0000134, -.0037609, -.3712357, -.2695431, -.1395232, - 1.1051456, .2563903, -.0029274, .0017308, -.0002516, - .0000884, -.0022044, -.2162180, -.2541038, -.0324071, - .5331148, .5676620, .0610118, -.0017668, .0005846, - -.0047526, .1611296, .1246522, -.5333925, -.3878813, - .3944648, .9061253, .0442898, -.0207889, .0032025, - -.0017757, .0003860, -.0002006, .0021707, .1731237, - .1816029, .2230787, -.8724022, -.4477478, 1.1346508, - .3269394, .0093536, -.0021750, .0007132, .0525862, - .0679004, -.0155780, -.1157790, -.2227439, .1736178, - .6154078, .4040166, .0008158, -.0749927, -.0639987, - .2658271, .2019952, .2180020, -1.3635768, 1.0571236, - .3667872, .0076058, -.0015560, .0002614, -.0001249, - -.0008905, -.0607787, -.0726016, -.1059017, .3667072, - .1675361, -.5211082, -.3039613, .8732748, .3499930, - -.0006954, .0296509, .0241160, -.1019239, -.0830467, - -.1230900, .6247937, -.3808640, -.5910739, .9236428, - .3786176, -.0009589, .0005687, .0000720, -.0076424, - -.0065899, .0273059, .0211034, .0377354, -.1725984, - .1024853, .1735755, -.2672035, -.2292665, .6108239, - .5067429}, + std::vector{.0218561, .2029585, .3742865, .3664927, + .1923501, .0339587}, std::vector{7}, std::vector{0})})}, {65, SlaterTypeAtom( @@ -1491,34 +720,22 @@ static const std::map k00heavy{ .897151, .638579}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .0452054, .9499453, .0067962, .0019517, -.0013129, - .0011244, -.0008721, .0002783, -.0001927, .0000474, - -.0000278, .0000071, -.0000040, -.0106348, -.7549762, - -.2623843, -.0224033, .0148464, -.0037819, .0011143, - -.0002743, .0000575, -.0000232, .0050433, .4351764, - .4843027, .1588657, -.0012129, .0019648, -.0000206, - .0209293, .1976790, .3669672, .3710036, .2112048, - .0497230, .0136258, -.3548982, -.2438222, 1.0702648, - .1867396, .0163019, -.0077514, .0008069, -.0006163, - .0001480, -.0000800, .0000197, -.0000111, -.0036890, - -.3733774, -.2685920, -.1312788, 1.1033909, .2498091, - -.0021355, .0015753, -.0002137, .0000794, -.0017594, - -.2086718, -.2387275, -.1056786, .4812813, .6223791, - .1096804, -.0050593, .1622609, .1254358, -.5386782, - -.3907340, .3943828, .9117981, .0428487, -.0184814, - .0026016, -.0014516, .0003282, -.0001840, .0021731, - .1737835, .1845775, .2302509, -.9025598, -.4113325, - 1.1412611, .3045854, .0088570, -.0020157, .0009068, - -.0753986, -.0643232, .2681317, .2034375, .2148288, - -1.3650382, .9739416, .4528382, .0076038, -.0015951, - .0002707, -.0001415, -.0008451, -.0585001, -.0693617, - -.0989059, .3513294, .1567666, -.5125455, -.2594673, - .7981467, .4043243, -.0007520, .0289568, .0234413, - -.0995665, -.0812468, -.1166801, .6043303, -.3466537, - -.5667808, .8621931, .4046273, -.0015104, .0008117, - .0000358, -.0070193, -.0061792, .0255178, .0192677, - .0352488, -.1598223, .0922544, .1509373, -.2266379, - -.2229462, .6582115, .4448412}, + .0452054, .0136258, -.0050593, .0009068, -.0007520, + .0000358, .9499453, -.3548982, .1622609, -.0753986, + .0289568, -.0070193, .0067962, -.2438222, .1254358, + -.0643232, .0234413, -.0061792, .0019517, 1.0702648, + -.5386782, .2681317, -.0995665, .0255178, -.0013129, + .1867396, -.3907340, .2034375, -.0812468, .0192677, + .0011244, .0163019, .3943828, .2148288, -.1166801, + .0352488, -.0008721, -.0077514, .9117981, -1.3650382, + .6043303, -.1598223, .0002783, .0008069, .0428487, + .9739416, -.3466537, .0922544, -.0001927, -.0006163, + -.0184814, .4528382, -.5667808, .1509373, .0000474, + .0001480, .0026016, .0076038, .8621931, -.2266379, + -.0000278, -.0000800, -.0014516, -.0015951, .4046273, + -.2229462, .0000071, .0000197, .0003282, .0002707, + -.0015104, .6582115, -.0000040, -.0000111, -.0001840, + -.0001415, .0008117, .4448412}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1528,104 +745,32 @@ static const std::map k00heavy{ 7.731577, 6.372903, 2.702424, 1.813396}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - .0452054, .9499453, .0067962, .0019517, -.0013129, - .0011244, -.0008721, .0002783, -.0001927, .0000474, - -.0000278, .0000071, -.0000040, -.0106348, -.7549762, - -.2623843, -.0224033, .0148464, -.0037819, .0011143, - -.0002743, .0000575, -.0000232, .0050433, .4351764, - .4843027, .1588657, -.0012129, .0019648, -.0000206, - .0209293, .1976790, .3669672, .3710036, .2112048, - .0497230, .0136258, -.3548982, -.2438222, 1.0702648, - .1867396, .0163019, -.0077514, .0008069, -.0006163, - .0001480, -.0000800, .0000197, -.0000111, -.0036890, - -.3733774, -.2685920, -.1312788, 1.1033909, .2498091, - -.0021355, .0015753, -.0002137, .0000794, -.0017594, - -.2086718, -.2387275, -.1056786, .4812813, .6223791, - .1096804, -.0050593, .1622609, .1254358, -.5386782, - -.3907340, .3943828, .9117981, .0428487, -.0184814, - .0026016, -.0014516, .0003282, -.0001840, .0021731, - .1737835, .1845775, .2302509, -.9025598, -.4113325, - 1.1412611, .3045854, .0088570, -.0020157, .0009068, - -.0753986, -.0643232, .2681317, .2034375, .2148288, - -1.3650382, .9739416, .4528382, .0076038, -.0015951, - .0002707, -.0001415, -.0008451, -.0585001, -.0693617, - -.0989059, .3513294, .1567666, -.5125455, -.2594673, - .7981467, .4043243, -.0007520, .0289568, .0234413, - -.0995665, -.0812468, -.1166801, .6043303, -.3466537, - -.5667808, .8621931, .4046273, -.0015104, .0008117, - .0000358, -.0070193, -.0061792, .0255178, .0192677, - .0352488, -.1598223, .0922544, .1509373, -.2266379, - -.2229462, .6582115, .4448412}, + -.0106348, -.0036890, .0021731, -.0008451, -.7549762, + -.3733774, .1737835, -.0585001, -.2623843, -.2685920, + .1845775, -.0693617, -.0224033, -.1312788, .2302509, + -.0989059, .0148464, 1.1033909, -.9025598, .3513294, + -.0037819, .2498091, -.4113325, .1567666, .0011143, + -.0021355, 1.1412611, -.5125455, -.0002743, .0015753, + .3045854, -.2594673, .0000575, -.0002137, .0088570, + .7981467, -.0000232, .0000794, -.0020157, .4043243}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{40.387469, 22.687984, 18.290794, 13.044187, 10.138627, 6.712861, 4.356704}, std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector{ - .0452054, .9499453, .0067962, .0019517, -.0013129, - .0011244, -.0008721, .0002783, -.0001927, .0000474, - -.0000278, .0000071, -.0000040, -.0106348, -.7549762, - -.2623843, -.0224033, .0148464, -.0037819, .0011143, - -.0002743, .0000575, -.0000232, .0050433, .4351764, - .4843027, .1588657, -.0012129, .0019648, -.0000206, - .0209293, .1976790, .3669672, .3710036, .2112048, - .0497230, .0136258, -.3548982, -.2438222, 1.0702648, - .1867396, .0163019, -.0077514, .0008069, -.0006163, - .0001480, -.0000800, .0000197, -.0000111, -.0036890, - -.3733774, -.2685920, -.1312788, 1.1033909, .2498091, - -.0021355, .0015753, -.0002137, .0000794, -.0017594, - -.2086718, -.2387275, -.1056786, .4812813, .6223791, - .1096804, -.0050593, .1622609, .1254358, -.5386782, - -.3907340, .3943828, .9117981, .0428487, -.0184814, - .0026016, -.0014516, .0003282, -.0001840, .0021731, - .1737835, .1845775, .2302509, -.9025598, -.4113325, - 1.1412611, .3045854, .0088570, -.0020157, .0009068, - -.0753986, -.0643232, .2681317, .2034375, .2148288, - -1.3650382, .9739416, .4528382, .0076038, -.0015951, - .0002707, -.0001415, -.0008451, -.0585001, -.0693617, - -.0989059, .3513294, .1567666, -.5125455, -.2594673, - .7981467, .4043243, -.0007520, .0289568, .0234413, - -.0995665, -.0812468, -.1166801, .6043303, -.3466537, - -.5667808, .8621931, .4046273, -.0015104, .0008117, - .0000358, -.0070193, -.0061792, .0255178, .0192677, - .0352488, -.1598223, .0922544, .1509373, -.2266379, - -.2229462, .6582115, .4448412}, + std::vector{.0050433, -.0017594, .4351764, -.2086718, + .4843027, -.2387275, .1588657, -.1056786, + -.0012129, .4812813, .0019648, .6223791, + -.0000206, .1096804}, std::vector{5, 5}, std::vector{5, 5}), SlaterTypeAtomicShell( 3, std::vector{19.867646, 11.479325, 7.441491, 4.767002, 2.941008, 1.819700}, std::vector{4, 4, 4, 4, 4, 4}, - std::vector{ - .0452054, .9499453, .0067962, .0019517, -.0013129, - .0011244, -.0008721, .0002783, -.0001927, .0000474, - -.0000278, .0000071, -.0000040, -.0106348, -.7549762, - -.2623843, -.0224033, .0148464, -.0037819, .0011143, - -.0002743, .0000575, -.0000232, .0050433, .4351764, - .4843027, .1588657, -.0012129, .0019648, -.0000206, - .0209293, .1976790, .3669672, .3710036, .2112048, - .0497230, .0136258, -.3548982, -.2438222, 1.0702648, - .1867396, .0163019, -.0077514, .0008069, -.0006163, - .0001480, -.0000800, .0000197, -.0000111, -.0036890, - -.3733774, -.2685920, -.1312788, 1.1033909, .2498091, - -.0021355, .0015753, -.0002137, .0000794, -.0017594, - -.2086718, -.2387275, -.1056786, .4812813, .6223791, - .1096804, -.0050593, .1622609, .1254358, -.5386782, - -.3907340, .3943828, .9117981, .0428487, -.0184814, - .0026016, -.0014516, .0003282, -.0001840, .0021731, - .1737835, .1845775, .2302509, -.9025598, -.4113325, - 1.1412611, .3045854, .0088570, -.0020157, .0009068, - -.0753986, -.0643232, .2681317, .2034375, .2148288, - -1.3650382, .9739416, .4528382, .0076038, -.0015951, - .0002707, -.0001415, -.0008451, -.0585001, -.0693617, - -.0989059, .3513294, .1567666, -.5125455, -.2594673, - .7981467, .4043243, -.0007520, .0289568, .0234413, - -.0995665, -.0812468, -.1166801, .6043303, -.3466537, - -.5667808, .8621931, .4046273, -.0015104, .0008117, - .0000358, -.0070193, -.0061792, .0255178, .0192677, - .0352488, -.1598223, .0922544, .1509373, -.2266379, - -.2229462, .6582115, .4448412}, + std::vector{.0209293, .1976790, .3669672, .3710036, + .2112048, .0497230}, std::vector{7}, std::vector{2})})}, {66, SlaterTypeAtom( @@ -1647,34 +792,22 @@ static const std::map k00heavy{ 0.645319}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0456124, 0.9496808, 0.0065964, 0.0019682, -0.0013408, - 0.0011406, -0.0008745, 0.0002767, -0.0001893, 0.0000450, - -0.0000266, 0.0000069, -0.0000039, -0.0104042, -0.7565815, - -0.2607540, -0.0214832, 0.0138536, -0.0035127, 0.0010424, - -0.0002533, 0.0000528, -0.0000212, 0.0047386, 0.4338284, - 0.4838213, 0.1597852, -0.0004311, 0.0019629, 0.0000036, - 0.0212461, 0.2033083, 0.3708166, 0.3668227, 0.2073854, - 0.0494468, 0.0138031, -0.3554674, -0.2440576, 1.0763439, - 0.1804221, 0.0159297, -0.0074477, 0.0007724, -0.0005872, - 0.0001371, -0.0000745, 0.0000188, -0.0000106, -0.0036024, - -0.3751913, -0.2694833, -0.1283118, 1.1055833, 0.2464471, - -0.0022252, 0.0015820, -0.0002079, 0.0000770, -0.0016462, - -0.2087639, -0.2407385, -0.1008913, 0.4844709, 0.6180159, - 0.1070867, -0.0051222, 0.1628540, 0.1258387, -0.5428898, - -0.3929768, 0.3862794, 0.9245936, 0.0431967, -0.0183353, - 0.0024917, -0.0014010, 0.0003255, -0.0001816, 0.0021261, - 0.1750186, 0.1867129, 0.2316143, -0.9162493, -0.4015155, - 1.1447599, 0.3002177, 0.0086526, -0.0019415, 0.0009207, - -0.0757814, -0.0646217, 0.2706353, 0.2048257, 0.2174741, - -1.3728822, 0.9482582, 0.4800065, 0.0078998, -0.0017609, - 0.0003075, -0.0001606, -0.0008202, -0.0585701, -0.0694616, - -0.0976878, 0.3520368, 0.1541107, -0.5132046, -0.2526782, - 0.7902752, 0.4098413, -0.0007742, 0.0290014, 0.0234188, - -0.1000013, -0.0815748, -0.1164825, 0.6039473, -0.3328408, - -0.5720507, 0.8671143, 0.3940960, -0.0017677, 0.0009200, - 0.0000434, -0.0069760, -0.0061130, 0.0253974, 0.0192024, - 0.0346744, -0.1580676, 0.0875092, 0.1512232, -0.2273023, - -0.2162505, 0.6464777, 0.4559743}, + 0.0456124, 0.0138031, -0.0051222, 0.0009207, -0.0007742, + 0.0000434, 0.9496808, -0.3554674, 0.1628540, -0.0757814, + 0.0290014, -0.0069760, 0.0065964, -0.2440576, 0.1258387, + -0.0646217, 0.0234188, -0.0061130, 0.0019682, 1.0763439, + -0.5428898, 0.2706353, -0.1000013, 0.0253974, -0.0013408, + 0.1804221, -0.3929768, 0.2048257, -0.0815748, 0.0192024, + 0.0011406, 0.0159297, 0.3862794, 0.2174741, -0.1164825, + 0.0346744, -0.0008745, -0.0074477, 0.9245936, -1.3728822, + 0.6039473, -0.1580676, 0.0002767, 0.0007724, 0.0431967, + 0.9482582, -0.3328408, 0.0875092, -0.0001893, -0.0005872, + -0.0183353, 0.4800065, -0.5720507, 0.1512232, 0.0000450, + 0.0001371, 0.0024917, 0.0078998, 0.8671143, -0.2273023, + -0.0000266, -0.0000745, -0.0014010, -0.0017609, 0.3940960, + -0.2162505, 0.0000069, 0.0000188, 0.0003255, 0.0003075, + -0.0017677, 0.6464777, -0.0000039, -0.0000106, -0.0001816, + -0.0001606, 0.0009200, 0.4559743}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1684,34 +817,14 @@ static const std::map k00heavy{ 2.749806, 1.839803}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - 0.0456124, 0.9496808, 0.0065964, 0.0019682, -0.0013408, - 0.0011406, -0.0008745, 0.0002767, -0.0001893, 0.0000450, - -0.0000266, 0.0000069, -0.0000039, -0.0104042, -0.7565815, - -0.2607540, -0.0214832, 0.0138536, -0.0035127, 0.0010424, - -0.0002533, 0.0000528, -0.0000212, 0.0047386, 0.4338284, - 0.4838213, 0.1597852, -0.0004311, 0.0019629, 0.0000036, - 0.0212461, 0.2033083, 0.3708166, 0.3668227, 0.2073854, - 0.0494468, 0.0138031, -0.3554674, -0.2440576, 1.0763439, - 0.1804221, 0.0159297, -0.0074477, 0.0007724, -0.0005872, - 0.0001371, -0.0000745, 0.0000188, -0.0000106, -0.0036024, - -0.3751913, -0.2694833, -0.1283118, 1.1055833, 0.2464471, - -0.0022252, 0.0015820, -0.0002079, 0.0000770, -0.0016462, - -0.2087639, -0.2407385, -0.1008913, 0.4844709, 0.6180159, - 0.1070867, -0.0051222, 0.1628540, 0.1258387, -0.5428898, - -0.3929768, 0.3862794, 0.9245936, 0.0431967, -0.0183353, - 0.0024917, -0.0014010, 0.0003255, -0.0001816, 0.0021261, - 0.1750186, 0.1867129, 0.2316143, -0.9162493, -0.4015155, - 1.1447599, 0.3002177, 0.0086526, -0.0019415, 0.0009207, - -0.0757814, -0.0646217, 0.2706353, 0.2048257, 0.2174741, - -1.3728822, 0.9482582, 0.4800065, 0.0078998, -0.0017609, - 0.0003075, -0.0001606, -0.0008202, -0.0585701, -0.0694616, - -0.0976878, 0.3520368, 0.1541107, -0.5132046, -0.2526782, - 0.7902752, 0.4098413, -0.0007742, 0.0290014, 0.0234188, - -0.1000013, -0.0815748, -0.1164825, 0.6039473, -0.3328408, - -0.5720507, 0.8671143, 0.3940960, -0.0017677, 0.0009200, - 0.0000434, -0.0069760, -0.0061130, 0.0253974, 0.0192024, - 0.0346744, -0.1580676, 0.0875092, 0.1512232, -0.2273023, - -0.2162505, 0.6464777, 0.4559743}, + -0.0104042, -0.0036024, 0.0021261, -0.0008202, -0.7565815, + -0.3751913, 0.1750186, -0.0585701, -0.2607540, -0.2694833, + 0.1867129, -0.0694616, -0.0214832, -0.1283118, 0.2316143, + -0.0976878, 0.0138536, 1.1055833, -0.9162493, 0.3520368, + -0.0035127, 0.2464471, -0.4015155, 0.1541107, 0.0010424, + -0.0022252, 1.1447599, -0.5132046, -0.0002533, 0.0015820, + 0.3002177, -0.2526782, 0.0000528, -0.0002079, 0.0086526, + 0.7902752, -0.0000212, 0.0000770, -0.0019415, 0.4098413}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1719,69 +832,17 @@ static const std::map k00heavy{ 10.318990, 6.838979, 4.431722}, std::vector{3, 3, 4, 4, 4, 4, 4}, std::vector{ - 0.0456124, 0.9496808, 0.0065964, 0.0019682, -0.0013408, - 0.0011406, -0.0008745, 0.0002767, -0.0001893, 0.0000450, - -0.0000266, 0.0000069, -0.0000039, -0.0104042, -0.7565815, - -0.2607540, -0.0214832, 0.0138536, -0.0035127, 0.0010424, - -0.0002533, 0.0000528, -0.0000212, 0.0047386, 0.4338284, - 0.4838213, 0.1597852, -0.0004311, 0.0019629, 0.0000036, - 0.0212461, 0.2033083, 0.3708166, 0.3668227, 0.2073854, - 0.0494468, 0.0138031, -0.3554674, -0.2440576, 1.0763439, - 0.1804221, 0.0159297, -0.0074477, 0.0007724, -0.0005872, - 0.0001371, -0.0000745, 0.0000188, -0.0000106, -0.0036024, - -0.3751913, -0.2694833, -0.1283118, 1.1055833, 0.2464471, - -0.0022252, 0.0015820, -0.0002079, 0.0000770, -0.0016462, - -0.2087639, -0.2407385, -0.1008913, 0.4844709, 0.6180159, - 0.1070867, -0.0051222, 0.1628540, 0.1258387, -0.5428898, - -0.3929768, 0.3862794, 0.9245936, 0.0431967, -0.0183353, - 0.0024917, -0.0014010, 0.0003255, -0.0001816, 0.0021261, - 0.1750186, 0.1867129, 0.2316143, -0.9162493, -0.4015155, - 1.1447599, 0.3002177, 0.0086526, -0.0019415, 0.0009207, - -0.0757814, -0.0646217, 0.2706353, 0.2048257, 0.2174741, - -1.3728822, 0.9482582, 0.4800065, 0.0078998, -0.0017609, - 0.0003075, -0.0001606, -0.0008202, -0.0585701, -0.0694616, - -0.0976878, 0.3520368, 0.1541107, -0.5132046, -0.2526782, - 0.7902752, 0.4098413, -0.0007742, 0.0290014, 0.0234188, - -0.1000013, -0.0815748, -0.1164825, 0.6039473, -0.3328408, - -0.5720507, 0.8671143, 0.3940960, -0.0017677, 0.0009200, - 0.0000434, -0.0069760, -0.0061130, 0.0253974, 0.0192024, - 0.0346744, -0.1580676, 0.0875092, 0.1512232, -0.2273023, - -0.2162505, 0.6464777, 0.4559743}, + 0.0047386, -0.0016462, 0.4338284, -0.2087639, 0.4838213, + -0.2407385, 0.1597852, -0.1008913, -0.0004311, 0.4844709, + 0.0019629, 0.6180159, 0.0000036, 0.1070867}, std::vector{5, 5}, std::vector{5, 5}), SlaterTypeAtomicShell( 3, std::vector{20.228223, 11.715340, 7.580714, 4.847854, 2.987440, 1.843671}, std::vector{4, 4, 4, 4, 4, 4}, - std::vector{ - 0.0456124, 0.9496808, 0.0065964, 0.0019682, -0.0013408, - 0.0011406, -0.0008745, 0.0002767, -0.0001893, 0.0000450, - -0.0000266, 0.0000069, -0.0000039, -0.0104042, -0.7565815, - -0.2607540, -0.0214832, 0.0138536, -0.0035127, 0.0010424, - -0.0002533, 0.0000528, -0.0000212, 0.0047386, 0.4338284, - 0.4838213, 0.1597852, -0.0004311, 0.0019629, 0.0000036, - 0.0212461, 0.2033083, 0.3708166, 0.3668227, 0.2073854, - 0.0494468, 0.0138031, -0.3554674, -0.2440576, 1.0763439, - 0.1804221, 0.0159297, -0.0074477, 0.0007724, -0.0005872, - 0.0001371, -0.0000745, 0.0000188, -0.0000106, -0.0036024, - -0.3751913, -0.2694833, -0.1283118, 1.1055833, 0.2464471, - -0.0022252, 0.0015820, -0.0002079, 0.0000770, -0.0016462, - -0.2087639, -0.2407385, -0.1008913, 0.4844709, 0.6180159, - 0.1070867, -0.0051222, 0.1628540, 0.1258387, -0.5428898, - -0.3929768, 0.3862794, 0.9245936, 0.0431967, -0.0183353, - 0.0024917, -0.0014010, 0.0003255, -0.0001816, 0.0021261, - 0.1750186, 0.1867129, 0.2316143, -0.9162493, -0.4015155, - 1.1447599, 0.3002177, 0.0086526, -0.0019415, 0.0009207, - -0.0757814, -0.0646217, 0.2706353, 0.2048257, 0.2174741, - -1.3728822, 0.9482582, 0.4800065, 0.0078998, -0.0017609, - 0.0003075, -0.0001606, -0.0008202, -0.0585701, -0.0694616, - -0.0976878, 0.3520368, 0.1541107, -0.5132046, -0.2526782, - 0.7902752, 0.4098413, -0.0007742, 0.0290014, 0.0234188, - -0.1000013, -0.0815748, -0.1164825, 0.6039473, -0.3328408, - -0.5720507, 0.8671143, 0.3940960, -0.0017677, 0.0009200, - 0.0000434, -0.0069760, -0.0061130, 0.0253974, 0.0192024, - 0.0346744, -0.1580676, 0.0875092, 0.1512232, -0.2273023, - -0.2162505, 0.6464777, 0.4559743}, + std::vector{0.0212461, 0.2033083, 0.3708166, 0.3668227, + 0.2073854, 0.0494468}, std::vector{7}, std::vector{3})})}, {67, SlaterTypeAtom( @@ -1802,34 +863,22 @@ static const std::map k00heavy{ .914799, .647160}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .0483583, .9473867, .0059912, .0020644, -.0014304, - .0011756, -.0008685, .0002780, -.0001905, .0000472, - -.0000272, .0000068, -.0000039, -.0102617, -.7580560, - -.2591686, -.0208891, .0132584, -.0034159, .0010577, - -.0002506, .0000515, -.0000207, .0045106, .4332153, - .4836694, .1599460, -.0000752, .0019829, .0000215, - .0213636, .2073761, .3760613, .3657866, .2027725, - .0472901, .0146698, -.3572651, -.2445157, 1.0873835, - .1700867, .0140956, -.0060929, .0005810, -.0004634, - .0001153, -.0000605, .0000146, -.0000083, -.0035312, - -.3769851, -.2691004, -.1227144, 1.1111100, .2370956, - -.0035498, .0018335, -.0002393, .0000896, -.0015664, - -.2091486, -.2429797, -.0949831, .4890742, .6125045, - .1037768, -.0053234, .1637502, .1269166, -.5509785, - -.3967369, .3865806, .9349763, .0415528, -.0174159, - .0024777, -.0013585, .0002998, -.0001686, .0021014, - .1761713, .1878514, .2306072, -.9323641, -.3936912, - 1.1471586, .3051253, .0086517, -.0019296, .0009448, - -.0762302, -.0653208, .2751828, .2066239, .1935223, - -1.3552079, .9751924, .4539978, .0072734, -.0014130, - .0002387, -.0001250, -.0008060, -.0586073, -.0694273, - -.0965567, .3557015, .1506828, -.5109746, -.2509516, - .7824373, .4148456, -.0007785, .0290376, .0236160, - -.1013500, -.0817966, -.1057265, .5939760, -.3528306, - -.5509131, .8306542, .4313372, -.0009608, .0005702, - .0000274, -.0069061, -.0061358, .0255711, .0189805, - .0317524, -.1543042, .0925957, .1434569, -.2126818, - -.2242576, .6537366, .4460854}, + .0483583, .0146698, -.0053234, .0009448, -.0007785, + .0000274, .9473867, -.3572651, .1637502, -.0762302, + .0290376, -.0069061, .0059912, -.2445157, .1269166, + -.0653208, .0236160, -.0061358, .0020644, 1.0873835, + -.5509785, .2751828, -.1013500, .0255711, -.0014304, + .1700867, -.3967369, .2066239, -.0817966, .0189805, + .0011756, .0140956, .3865806, .1935223, -.1057265, + .0317524, -.0008685, -.0060929, .9349763, -1.3552079, + .5939760, -.1543042, .0002780, .0005810, .0415528, + .9751924, -.3528306, .0925957, -.0001905, -.0004634, + -.0174159, .4539978, -.5509131, .1434569, .0000472, + .0001153, .0024777, .0072734, .8306542, -.2126818, + -.0000272, -.0000605, -.0013585, -.0014130, .4313372, + -.2242576, .0000068, .0000146, .0002998, .0002387, + -.0009608, .6537366, -.0000039, -.0000083, -.0001686, + -.0001250, .0005702, .4460854}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1839,104 +888,32 @@ static const std::map k00heavy{ 8.055475, 6.614935, 2.795860, 1.865851}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - .0483583, .9473867, .0059912, .0020644, -.0014304, - .0011756, -.0008685, .0002780, -.0001905, .0000472, - -.0000272, .0000068, -.0000039, -.0102617, -.7580560, - -.2591686, -.0208891, .0132584, -.0034159, .0010577, - -.0002506, .0000515, -.0000207, .0045106, .4332153, - .4836694, .1599460, -.0000752, .0019829, .0000215, - .0213636, .2073761, .3760613, .3657866, .2027725, - .0472901, .0146698, -.3572651, -.2445157, 1.0873835, - .1700867, .0140956, -.0060929, .0005810, -.0004634, - .0001153, -.0000605, .0000146, -.0000083, -.0035312, - -.3769851, -.2691004, -.1227144, 1.1111100, .2370956, - -.0035498, .0018335, -.0002393, .0000896, -.0015664, - -.2091486, -.2429797, -.0949831, .4890742, .6125045, - .1037768, -.0053234, .1637502, .1269166, -.5509785, - -.3967369, .3865806, .9349763, .0415528, -.0174159, - .0024777, -.0013585, .0002998, -.0001686, .0021014, - .1761713, .1878514, .2306072, -.9323641, -.3936912, - 1.1471586, .3051253, .0086517, -.0019296, .0009448, - -.0762302, -.0653208, .2751828, .2066239, .1935223, - -1.3552079, .9751924, .4539978, .0072734, -.0014130, - .0002387, -.0001250, -.0008060, -.0586073, -.0694273, - -.0965567, .3557015, .1506828, -.5109746, -.2509516, - .7824373, .4148456, -.0007785, .0290376, .0236160, - -.1013500, -.0817966, -.1057265, .5939760, -.3528306, - -.5509131, .8306542, .4313372, -.0009608, .0005702, - .0000274, -.0069061, -.0061358, .0255711, .0189805, - .0317524, -.1543042, .0925957, .1434569, -.2126818, - -.2242576, .6537366, .4460854}, + -.0102617, -.0035312, .0021014, -.0008060, -.7580560, + -.3769851, .1761713, -.0586073, -.2591686, -.2691004, + .1878514, -.0694273, -.0208891, -.1227144, .2306072, + -.0965567, .0132584, 1.1111100, -.9323641, .3557015, + -.0034159, .2370956, -.3936912, .1506828, .0010577, + -.0035498, 1.1471586, -.5109746, -.0002506, .0018335, + .3051253, -.2509516, .0000515, -.0002393, .0086517, + .7824373, -.0000207, .0000896, -.0019296, .4148456}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{42.149351, 23.588381, 19.082168, 13.653646, 10.485149, 6.956310, 4.500166}, std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector{ - .0483583, .9473867, .0059912, .0020644, -.0014304, - .0011756, -.0008685, .0002780, -.0001905, .0000472, - -.0000272, .0000068, -.0000039, -.0102617, -.7580560, - -.2591686, -.0208891, .0132584, -.0034159, .0010577, - -.0002506, .0000515, -.0000207, .0045106, .4332153, - .4836694, .1599460, -.0000752, .0019829, .0000215, - .0213636, .2073761, .3760613, .3657866, .2027725, - .0472901, .0146698, -.3572651, -.2445157, 1.0873835, - .1700867, .0140956, -.0060929, .0005810, -.0004634, - .0001153, -.0000605, .0000146, -.0000083, -.0035312, - -.3769851, -.2691004, -.1227144, 1.1111100, .2370956, - -.0035498, .0018335, -.0002393, .0000896, -.0015664, - -.2091486, -.2429797, -.0949831, .4890742, .6125045, - .1037768, -.0053234, .1637502, .1269166, -.5509785, - -.3967369, .3865806, .9349763, .0415528, -.0174159, - .0024777, -.0013585, .0002998, -.0001686, .0021014, - .1761713, .1878514, .2306072, -.9323641, -.3936912, - 1.1471586, .3051253, .0086517, -.0019296, .0009448, - -.0762302, -.0653208, .2751828, .2066239, .1935223, - -1.3552079, .9751924, .4539978, .0072734, -.0014130, - .0002387, -.0001250, -.0008060, -.0586073, -.0694273, - -.0965567, .3557015, .1506828, -.5109746, -.2509516, - .7824373, .4148456, -.0007785, .0290376, .0236160, - -.1013500, -.0817966, -.1057265, .5939760, -.3528306, - -.5509131, .8306542, .4313372, -.0009608, .0005702, - .0000274, -.0069061, -.0061358, .0255711, .0189805, - .0317524, -.1543042, .0925957, .1434569, -.2126818, - -.2242576, .6537366, .4460854}, + std::vector{.0045106, -.0015664, .4332153, -.2091486, + .4836694, -.2429797, .1599460, -.0949831, + -.0000752, .4890742, .0019829, .6125045, + .0000215, .1037768}, std::vector{5, 5}, std::vector{5, 5}), SlaterTypeAtomicShell( 3, std::vector{20.613942, 11.971861, 7.727813, 4.914573, 3.010806, 1.850632}, std::vector{4, 4, 4, 4, 4, 4}, - std::vector{ - .0483583, .9473867, .0059912, .0020644, -.0014304, - .0011756, -.0008685, .0002780, -.0001905, .0000472, - -.0000272, .0000068, -.0000039, -.0102617, -.7580560, - -.2591686, -.0208891, .0132584, -.0034159, .0010577, - -.0002506, .0000515, -.0000207, .0045106, .4332153, - .4836694, .1599460, -.0000752, .0019829, .0000215, - .0213636, .2073761, .3760613, .3657866, .2027725, - .0472901, .0146698, -.3572651, -.2445157, 1.0873835, - .1700867, .0140956, -.0060929, .0005810, -.0004634, - .0001153, -.0000605, .0000146, -.0000083, -.0035312, - -.3769851, -.2691004, -.1227144, 1.1111100, .2370956, - -.0035498, .0018335, -.0002393, .0000896, -.0015664, - -.2091486, -.2429797, -.0949831, .4890742, .6125045, - .1037768, -.0053234, .1637502, .1269166, -.5509785, - -.3967369, .3865806, .9349763, .0415528, -.0174159, - .0024777, -.0013585, .0002998, -.0001686, .0021014, - .1761713, .1878514, .2306072, -.9323641, -.3936912, - 1.1471586, .3051253, .0086517, -.0019296, .0009448, - -.0762302, -.0653208, .2751828, .2066239, .1935223, - -1.3552079, .9751924, .4539978, .0072734, -.0014130, - .0002387, -.0001250, -.0008060, -.0586073, -.0694273, - -.0965567, .3557015, .1506828, -.5109746, -.2509516, - .7824373, .4148456, -.0007785, .0290376, .0236160, - -.1013500, -.0817966, -.1057265, .5939760, -.3528306, - -.5509131, .8306542, .4313372, -.0009608, .0005702, - .0000274, -.0069061, -.0061358, .0255711, .0189805, - .0317524, -.1543042, .0925957, .1434569, -.2126818, - -.2242576, .6537366, .4460854}, + std::vector{.0213636, .2073761, .3760613, .3657866, + .2027725, .0472901}, std::vector{7}, std::vector{4})})}, {68, SlaterTypeAtom( @@ -1957,34 +934,22 @@ static const std::map k00heavy{ .928801, .654626}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .0485327, .9473026, .0058697, .0020520, -.0014402, - .0011818, -.0008654, .0002750, -.0001851, .0000437, - -.0000256, .0000066, -.0000037, -.0100085, -.7592956, - -.2579810, -.0201252, .0124806, -.0032226, .0010046, - -.0002378, .0000490, -.0000195, .0043587, .4330911, - .4827766, .1599957, .0005929, .0019566, .0000476, - .0209572, .2040170, .3705399, .3674417, .2081652, - .0511807, .0148697, -.3578143, -.2448440, 1.0938547, - .1634661, .0137503, -.0058781, .0005687, -.0004488, - .0001073, -.0000571, .0000144, -.0000081, -.0034223, - -.3785849, -.2686831, -.1158590, 1.1102095, .2316312, - -.0035060, .0017996, -.0002289, .0000850, -.0015138, - -.2097478, -.2446104, -.0905378, .4925467, .6084119, - .1013647, -.0053451, .1642338, .1274811, -.5556567, - -.3991710, .3885230, .9384419, .0416494, -.0170165, - .0022935, -.0012783, .0002947, -.0001643, .0020480, - .1772395, .1892615, .2303926, -.9471917, -.3773797, - 1.1517595, .2965331, .0083375, -.0018204, .0009742, - -.0765923, -.0656094, .2777018, .2085325, .1902680, - -1.3586755, .9392049, .4924208, .0076897, -.0016570, - .0002905, -.0001516, -.0007816, -.0586251, -.0692608, - -.0947614, .3567340, .1459313, -.5129247, -.2426016, - .7757857, .4197790, -.0008132, .0290884, .0235773, - -.1017614, -.0824307, -.1029788, .5916649, -.3328291, - -.5615885, .8476603, .4077025, -.0015197, .0008116, - .0000424, -.0068744, -.0060613, .0254395, .0190296, - .0305394, -.1521397, .0861686, .1455416, -.2177604, - -.2139872, .6387876, .4611723}, + .0485327, .0148697, -.0053451, .0009742, -.0008132, + .0000424, .9473026, -.3578143, .1642338, -.0765923, + .0290884, -.0068744, .0058697, -.2448440, .1274811, + -.0656094, .0235773, -.0060613, .0020520, 1.0938547, + -.5556567, .2777018, -.1017614, .0254395, -.0014402, + .1634661, -.3991710, .2085325, -.0824307, .0190296, + .0011818, .0137503, .3885230, .1902680, -.1029788, + .0305394, -.0008654, -.0058781, .9384419, -1.3586755, + .5916649, -.1521397, .0002750, .0005687, .0416494, + .9392049, -.3328291, .0861686, -.0001851, -.0004488, + -.0170165, .4924208, -.5615885, .1455416, .0000437, + .0001073, .0022935, .0076897, .8476603, -.2177604, + -.0000256, -.0000571, -.0012783, -.0016570, .4077025, + -.2139872, .0000066, .0000144, .0002947, .0002905, + -.0015197, .6387876, -.0000037, -.0000081, -.0001643, + -.0001516, .0008116, .4611723}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1994,104 +959,32 @@ static const std::map k00heavy{ 8.181173, 6.710377, 2.843177, 1.891215}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - .0485327, .9473026, .0058697, .0020520, -.0014402, - .0011818, -.0008654, .0002750, -.0001851, .0000437, - -.0000256, .0000066, -.0000037, -.0100085, -.7592956, - -.2579810, -.0201252, .0124806, -.0032226, .0010046, - -.0002378, .0000490, -.0000195, .0043587, .4330911, - .4827766, .1599957, .0005929, .0019566, .0000476, - .0209572, .2040170, .3705399, .3674417, .2081652, - .0511807, .0148697, -.3578143, -.2448440, 1.0938547, - .1634661, .0137503, -.0058781, .0005687, -.0004488, - .0001073, -.0000571, .0000144, -.0000081, -.0034223, - -.3785849, -.2686831, -.1158590, 1.1102095, .2316312, - -.0035060, .0017996, -.0002289, .0000850, -.0015138, - -.2097478, -.2446104, -.0905378, .4925467, .6084119, - .1013647, -.0053451, .1642338, .1274811, -.5556567, - -.3991710, .3885230, .9384419, .0416494, -.0170165, - .0022935, -.0012783, .0002947, -.0001643, .0020480, - .1772395, .1892615, .2303926, -.9471917, -.3773797, - 1.1517595, .2965331, .0083375, -.0018204, .0009742, - -.0765923, -.0656094, .2777018, .2085325, .1902680, - -1.3586755, .9392049, .4924208, .0076897, -.0016570, - .0002905, -.0001516, -.0007816, -.0586251, -.0692608, - -.0947614, .3567340, .1459313, -.5129247, -.2426016, - .7757857, .4197790, -.0008132, .0290884, .0235773, - -.1017614, -.0824307, -.1029788, .5916649, -.3328291, - -.5615885, .8476603, .4077025, -.0015197, .0008116, - .0000424, -.0068744, -.0060613, .0254395, .0190296, - .0305394, -.1521397, .0861686, .1455416, -.2177604, - -.2139872, .6387876, .4611723}, + -.0100085, -.0034223, .0020480, -.0007816, -.7592956, + -.3785849, .1772395, -.0586251, -.2579810, -.2686831, + .1892615, -.0692608, -.0201252, -.1158590, .2303926, + -.0947614, .0124806, 1.1102095, -.9471917, .3567340, + -.0032226, .2316312, -.3773797, .1459313, .0010046, + -.0035060, 1.1517595, -.5129247, -.0002378, .0017996, + .2965331, -.2426016, .0000490, -.0002289, .0083375, + .7757857, -.0000195, .0000850, -.0018204, .4197790}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{42.909407, 24.019173, 19.467034, 13.956931, 10.665832, 7.079897, 4.572507}, std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector{ - .0485327, .9473026, .0058697, .0020520, -.0014402, - .0011818, -.0008654, .0002750, -.0001851, .0000437, - -.0000256, .0000066, -.0000037, -.0100085, -.7592956, - -.2579810, -.0201252, .0124806, -.0032226, .0010046, - -.0002378, .0000490, -.0000195, .0043587, .4330911, - .4827766, .1599957, .0005929, .0019566, .0000476, - .0209572, .2040170, .3705399, .3674417, .2081652, - .0511807, .0148697, -.3578143, -.2448440, 1.0938547, - .1634661, .0137503, -.0058781, .0005687, -.0004488, - .0001073, -.0000571, .0000144, -.0000081, -.0034223, - -.3785849, -.2686831, -.1158590, 1.1102095, .2316312, - -.0035060, .0017996, -.0002289, .0000850, -.0015138, - -.2097478, -.2446104, -.0905378, .4925467, .6084119, - .1013647, -.0053451, .1642338, .1274811, -.5556567, - -.3991710, .3885230, .9384419, .0416494, -.0170165, - .0022935, -.0012783, .0002947, -.0001643, .0020480, - .1772395, .1892615, .2303926, -.9471917, -.3773797, - 1.1517595, .2965331, .0083375, -.0018204, .0009742, - -.0765923, -.0656094, .2777018, .2085325, .1902680, - -1.3586755, .9392049, .4924208, .0076897, -.0016570, - .0002905, -.0001516, -.0007816, -.0586251, -.0692608, - -.0947614, .3567340, .1459313, -.5129247, -.2426016, - .7757857, .4197790, -.0008132, .0290884, .0235773, - -.1017614, -.0824307, -.1029788, .5916649, -.3328291, - -.5615885, .8476603, .4077025, -.0015197, .0008116, - .0000424, -.0068744, -.0060613, .0254395, .0190296, - .0305394, -.1521397, .0861686, .1455416, -.2177604, - -.2139872, .6387876, .4611723}, + std::vector{.0043587, -.0015138, .4330911, -.2097478, + .4827766, -.2446104, .1599957, -.0905378, + .0005929, .4925467, .0019566, .6084119, + .0000476, .1013647}, std::vector{5, 5}, std::vector{5, 5}), SlaterTypeAtomicShell( 3, std::vector{21.070163, 12.313465, 7.999007, 5.097240, 3.114795, 1.896657}, std::vector{4, 4, 4, 4, 4, 4}, - std::vector{ - .0485327, .9473026, .0058697, .0020520, -.0014402, - .0011818, -.0008654, .0002750, -.0001851, .0000437, - -.0000256, .0000066, -.0000037, -.0100085, -.7592956, - -.2579810, -.0201252, .0124806, -.0032226, .0010046, - -.0002378, .0000490, -.0000195, .0043587, .4330911, - .4827766, .1599957, .0005929, .0019566, .0000476, - .0209572, .2040170, .3705399, .3674417, .2081652, - .0511807, .0148697, -.3578143, -.2448440, 1.0938547, - .1634661, .0137503, -.0058781, .0005687, -.0004488, - .0001073, -.0000571, .0000144, -.0000081, -.0034223, - -.3785849, -.2686831, -.1158590, 1.1102095, .2316312, - -.0035060, .0017996, -.0002289, .0000850, -.0015138, - -.2097478, -.2446104, -.0905378, .4925467, .6084119, - .1013647, -.0053451, .1642338, .1274811, -.5556567, - -.3991710, .3885230, .9384419, .0416494, -.0170165, - .0022935, -.0012783, .0002947, -.0001643, .0020480, - .1772395, .1892615, .2303926, -.9471917, -.3773797, - 1.1517595, .2965331, .0083375, -.0018204, .0009742, - -.0765923, -.0656094, .2777018, .2085325, .1902680, - -1.3586755, .9392049, .4924208, .0076897, -.0016570, - .0002905, -.0001516, -.0007816, -.0586251, -.0692608, - -.0947614, .3567340, .1459313, -.5129247, -.2426016, - .7757857, .4197790, -.0008132, .0290884, .0235773, - -.1017614, -.0824307, -.1029788, .5916649, -.3328291, - -.5615885, .8476603, .4077025, -.0015197, .0008116, - .0000424, -.0068744, -.0060613, .0254395, .0190296, - .0305394, -.1521397, .0861686, .1455416, -.2177604, - -.2139872, .6387876, .4611723}, + std::vector{.0209572, .2040170, .3705399, .3674417, + .2081652, .0511807}, std::vector{7}, std::vector{5})})}, {69, SlaterTypeAtom( @@ -2113,34 +1006,22 @@ static const std::map k00heavy{ 0.657290}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0525804, 0.9438281, 0.0050971, 0.0021914, -0.0015530, - 0.0012376, -0.0008732, 0.0002784, -0.0001877, 0.0000456, - -0.0000262, 0.0000066, -0.0000037, -0.0098169, -0.7605188, - -0.2567408, -0.0194750, 0.0118209, -0.0030762, 0.0009821, - -0.0002295, 0.0000469, -0.0000186, 0.0042963, 0.4343149, - 0.4830166, 0.1584186, 0.0001377, 0.0020536, 0.0000566, - 0.0215569, 0.2134226, 0.3801615, 0.3618109, 0.1988927, - 0.0477029, 0.0160166, -0.3600923, -0.2454348, 1.1014411, - 0.1573033, 0.0122290, -0.0048104, 0.0004004, -0.0003404, - 0.0000863, -0.0000443, 0.0000108, -0.0000061, -0.0033363, - -0.3801560, -0.2680982, -0.1091917, 1.1116932, 0.2243828, - -0.0041181, 0.0018951, -0.0002376, 0.0000881, -0.0014923, - -0.2109784, -0.2465645, -0.0872883, 0.4951290, 0.6061138, - 0.1004010, -0.0057355, 0.1654252, 0.1283859, -0.5613504, - -0.4044470, 0.3848124, 0.9515652, 0.0406966, -0.0165209, - 0.0023078, -0.0012604, 0.0002816, -0.0001578, 0.0020084, - 0.1782536, 0.1902134, 0.2289664, -0.9612153, -0.3646879, - 1.1548834, 0.2942109, 0.0081770, -0.0017617, 0.0010537, - -0.0771179, -0.0662482, 0.2810609, 0.2107338, 0.1755639, - -1.3483489, 0.9606634, 0.4708714, 0.0072091, -0.0013995, - 0.0002416, -0.0001263, -0.0007630, -0.0586071, -0.0690668, - -0.0931514, 0.3587369, 0.1414263, -0.5123905, -0.2375736, - 0.7686428, 0.4247497, -0.0008459, 0.0291599, 0.0237378, - -0.1026282, -0.0827698, -0.0962917, 0.5847885, -0.3483497, - -0.5433794, 0.8214232, 0.4339192, -0.0010068, 0.0005962, - 0.0000341, -0.0068199, -0.0060733, 0.0254939, 0.0188759, - 0.0286524, -0.1492318, 0.0898065, 0.1391390, -0.2074243, - -0.2185653, 0.6423859, 0.4555841}, + 0.0525804, 0.0160166, -0.0057355, 0.0010537, -0.0008459, + 0.0000341, 0.9438281, -0.3600923, 0.1654252, -0.0771179, + 0.0291599, -0.0068199, 0.0050971, -0.2454348, 0.1283859, + -0.0662482, 0.0237378, -0.0060733, 0.0021914, 1.1014411, + -0.5613504, 0.2810609, -0.1026282, 0.0254939, -0.0015530, + 0.1573033, -0.4044470, 0.2107338, -0.0827698, 0.0188759, + 0.0012376, 0.0122290, 0.3848124, 0.1755639, -0.0962917, + 0.0286524, -0.0008732, -0.0048104, 0.9515652, -1.3483489, + 0.5847885, -0.1492318, 0.0002784, 0.0004004, 0.0406966, + 0.9606634, -0.3483497, 0.0898065, -0.0001877, -0.0003404, + -0.0165209, 0.4708714, -0.5433794, 0.1391390, 0.0000456, + 0.0000863, 0.0023078, 0.0072091, 0.8214232, -0.2074243, + -0.0000262, -0.0000443, -0.0012604, -0.0013995, 0.4339192, + -0.2185653, 0.0000066, 0.0000108, 0.0002816, 0.0002416, + -0.0010068, 0.6423859, -0.0000037, -0.0000061, -0.0001578, + -0.0001263, 0.0005962, 0.4555841}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2150,34 +1031,14 @@ static const std::map k00heavy{ 2.888972, 1.916143}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - 0.0525804, 0.9438281, 0.0050971, 0.0021914, -0.0015530, - 0.0012376, -0.0008732, 0.0002784, -0.0001877, 0.0000456, - -0.0000262, 0.0000066, -0.0000037, -0.0098169, -0.7605188, - -0.2567408, -0.0194750, 0.0118209, -0.0030762, 0.0009821, - -0.0002295, 0.0000469, -0.0000186, 0.0042963, 0.4343149, - 0.4830166, 0.1584186, 0.0001377, 0.0020536, 0.0000566, - 0.0215569, 0.2134226, 0.3801615, 0.3618109, 0.1988927, - 0.0477029, 0.0160166, -0.3600923, -0.2454348, 1.1014411, - 0.1573033, 0.0122290, -0.0048104, 0.0004004, -0.0003404, - 0.0000863, -0.0000443, 0.0000108, -0.0000061, -0.0033363, - -0.3801560, -0.2680982, -0.1091917, 1.1116932, 0.2243828, - -0.0041181, 0.0018951, -0.0002376, 0.0000881, -0.0014923, - -0.2109784, -0.2465645, -0.0872883, 0.4951290, 0.6061138, - 0.1004010, -0.0057355, 0.1654252, 0.1283859, -0.5613504, - -0.4044470, 0.3848124, 0.9515652, 0.0406966, -0.0165209, - 0.0023078, -0.0012604, 0.0002816, -0.0001578, 0.0020084, - 0.1782536, 0.1902134, 0.2289664, -0.9612153, -0.3646879, - 1.1548834, 0.2942109, 0.0081770, -0.0017617, 0.0010537, - -0.0771179, -0.0662482, 0.2810609, 0.2107338, 0.1755639, - -1.3483489, 0.9606634, 0.4708714, 0.0072091, -0.0013995, - 0.0002416, -0.0001263, -0.0007630, -0.0586071, -0.0690668, - -0.0931514, 0.3587369, 0.1414263, -0.5123905, -0.2375736, - 0.7686428, 0.4247497, -0.0008459, 0.0291599, 0.0237378, - -0.1026282, -0.0827698, -0.0962917, 0.5847885, -0.3483497, - -0.5433794, 0.8214232, 0.4339192, -0.0010068, 0.0005962, - 0.0000341, -0.0068199, -0.0060733, 0.0254939, 0.0188759, - 0.0286524, -0.1492318, 0.0898065, 0.1391390, -0.2074243, - -0.2185653, 0.6423859, 0.4555841}, + -0.0098169, -0.0033363, 0.0020084, -0.0007630, -0.7605188, + -0.3801560, 0.1782536, -0.0586071, -0.2567408, -0.2680982, + 0.1902134, -0.0690668, -0.0194750, -0.1091917, 0.2289664, + -0.0931514, 0.0118209, 1.1116932, -0.9612153, 0.3587369, + -0.0030762, 0.2243828, -0.3646879, 0.1414263, 0.0009821, + -0.0041181, 1.1548834, -0.5123905, -0.0002295, 0.0018951, + 0.2942109, -0.2375736, 0.0000469, -0.0002376, 0.0081770, + 0.7686428, -0.0000186, 0.0000881, -0.0017617, 0.4247497}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2185,69 +1046,17 @@ static const std::map k00heavy{ 10.868032, 7.213810, 4.653229}, std::vector{3, 3, 4, 4, 4, 4, 4}, std::vector{ - 0.0525804, 0.9438281, 0.0050971, 0.0021914, -0.0015530, - 0.0012376, -0.0008732, 0.0002784, -0.0001877, 0.0000456, - -0.0000262, 0.0000066, -0.0000037, -0.0098169, -0.7605188, - -0.2567408, -0.0194750, 0.0118209, -0.0030762, 0.0009821, - -0.0002295, 0.0000469, -0.0000186, 0.0042963, 0.4343149, - 0.4830166, 0.1584186, 0.0001377, 0.0020536, 0.0000566, - 0.0215569, 0.2134226, 0.3801615, 0.3618109, 0.1988927, - 0.0477029, 0.0160166, -0.3600923, -0.2454348, 1.1014411, - 0.1573033, 0.0122290, -0.0048104, 0.0004004, -0.0003404, - 0.0000863, -0.0000443, 0.0000108, -0.0000061, -0.0033363, - -0.3801560, -0.2680982, -0.1091917, 1.1116932, 0.2243828, - -0.0041181, 0.0018951, -0.0002376, 0.0000881, -0.0014923, - -0.2109784, -0.2465645, -0.0872883, 0.4951290, 0.6061138, - 0.1004010, -0.0057355, 0.1654252, 0.1283859, -0.5613504, - -0.4044470, 0.3848124, 0.9515652, 0.0406966, -0.0165209, - 0.0023078, -0.0012604, 0.0002816, -0.0001578, 0.0020084, - 0.1782536, 0.1902134, 0.2289664, -0.9612153, -0.3646879, - 1.1548834, 0.2942109, 0.0081770, -0.0017617, 0.0010537, - -0.0771179, -0.0662482, 0.2810609, 0.2107338, 0.1755639, - -1.3483489, 0.9606634, 0.4708714, 0.0072091, -0.0013995, - 0.0002416, -0.0001263, -0.0007630, -0.0586071, -0.0690668, - -0.0931514, 0.3587369, 0.1414263, -0.5123905, -0.2375736, - 0.7686428, 0.4247497, -0.0008459, 0.0291599, 0.0237378, - -0.1026282, -0.0827698, -0.0962917, 0.5847885, -0.3483497, - -0.5433794, 0.8214232, 0.4339192, -0.0010068, 0.0005962, - 0.0000341, -0.0068199, -0.0060733, 0.0254939, 0.0188759, - 0.0286524, -0.1492318, 0.0898065, 0.1391390, -0.2074243, - -0.2185653, 0.6423859, 0.4555841}, + 0.0042963, -0.0014923, 0.4343149, -0.2109784, 0.4830166, + -0.2465645, 0.1584186, -0.0872883, 0.0001377, 0.4951290, + 0.0020536, 0.6061138, 0.0000566, 0.1004010}, std::vector{5, 5}, std::vector{5, 5}), SlaterTypeAtomicShell( 3, std::vector{21.379996, 12.494944, 8.057008, 5.103958, 3.112255, 1.898043}, std::vector{4, 4, 4, 4, 4, 4}, - std::vector{ - 0.0525804, 0.9438281, 0.0050971, 0.0021914, -0.0015530, - 0.0012376, -0.0008732, 0.0002784, -0.0001877, 0.0000456, - -0.0000262, 0.0000066, -0.0000037, -0.0098169, -0.7605188, - -0.2567408, -0.0194750, 0.0118209, -0.0030762, 0.0009821, - -0.0002295, 0.0000469, -0.0000186, 0.0042963, 0.4343149, - 0.4830166, 0.1584186, 0.0001377, 0.0020536, 0.0000566, - 0.0215569, 0.2134226, 0.3801615, 0.3618109, 0.1988927, - 0.0477029, 0.0160166, -0.3600923, -0.2454348, 1.1014411, - 0.1573033, 0.0122290, -0.0048104, 0.0004004, -0.0003404, - 0.0000863, -0.0000443, 0.0000108, -0.0000061, -0.0033363, - -0.3801560, -0.2680982, -0.1091917, 1.1116932, 0.2243828, - -0.0041181, 0.0018951, -0.0002376, 0.0000881, -0.0014923, - -0.2109784, -0.2465645, -0.0872883, 0.4951290, 0.6061138, - 0.1004010, -0.0057355, 0.1654252, 0.1283859, -0.5613504, - -0.4044470, 0.3848124, 0.9515652, 0.0406966, -0.0165209, - 0.0023078, -0.0012604, 0.0002816, -0.0001578, 0.0020084, - 0.1782536, 0.1902134, 0.2289664, -0.9612153, -0.3646879, - 1.1548834, 0.2942109, 0.0081770, -0.0017617, 0.0010537, - -0.0771179, -0.0662482, 0.2810609, 0.2107338, 0.1755639, - -1.3483489, 0.9606634, 0.4708714, 0.0072091, -0.0013995, - 0.0002416, -0.0001263, -0.0007630, -0.0586071, -0.0690668, - -0.0931514, 0.3587369, 0.1414263, -0.5123905, -0.2375736, - 0.7686428, 0.4247497, -0.0008459, 0.0291599, 0.0237378, - -0.1026282, -0.0827698, -0.0962917, 0.5847885, -0.3483497, - -0.5433794, 0.8214232, 0.4339192, -0.0010068, 0.0005962, - 0.0000341, -0.0068199, -0.0060733, 0.0254939, 0.0188759, - 0.0286524, -0.1492318, 0.0898065, 0.1391390, -0.2074243, - -0.2185653, 0.6423859, 0.4555841}, + std::vector{0.0215569, 0.2134226, 0.3801615, 0.3618109, + 0.1988927, 0.0477029}, std::vector{7}, std::vector{6})})}, {70, SlaterTypeAtom( @@ -2269,34 +1078,22 @@ static const std::map k00heavy{ 0.661442}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0549290, 0.9418238, 0.0046308, 0.0022641, -0.0016239, - 0.0012787, -0.0008808, 0.0002803, -0.0001872, 0.0000450, - -0.0000259, 0.0000065, -0.0000037, -0.0095943, -0.7619618, - -0.2553492, -0.0186672, 0.0110206, -0.0028627, 0.0009302, - -0.0002145, 0.0000436, -0.0000172, 0.0041230, 0.4346080, - 0.4834056, 0.1576035, -0.0000537, 0.0021169, 0.0000638, - 0.0212805, 0.2118029, 0.3779314, 0.3633646, 0.2009939, - 0.0489053, 0.0167699, -0.3616179, -0.2459661, 1.1081762, - 0.1514344, 0.0112489, -0.0041856, 0.0003093, -0.0002793, - 0.0000720, -0.0000364, 0.0000090, -0.0000051, -0.0032402, - -0.3817906, -0.2678048, -0.1033437, 1.1127560, 0.2185524, - -0.0045317, 0.0019558, -0.0002431, 0.0000900, -0.0014343, - -0.2116265, -0.2488589, -0.0811826, 0.4992367, 0.6007440, - 0.0979458, -0.0059576, 0.1662702, 0.1291897, -0.5664495, - -0.4090233, 0.3872147, 0.9572081, 0.0401699, -0.0159956, - 0.0022075, -0.0012057, 0.0002710, -0.0001517, 0.0019622, - 0.1792671, 0.1914424, 0.2283450, -0.9749620, -0.3511139, - 1.1577139, 0.2899645, 0.0079605, -0.0016886, 0.0011190, - -0.0775525, -0.0667207, 0.2838694, 0.2131653, 0.1647104, - -1.3432210, 0.9508381, 0.4818862, 0.0071813, -0.0014008, - 0.0002435, -0.0001272, -0.0007424, -0.0585690, -0.0689512, - -0.0917991, 0.3604070, 0.1366692, -0.5118509, -0.2316146, - 0.7618048, 0.4294879, -0.0008872, 0.0292132, 0.0237863, - -0.1031639, -0.0833987, -0.0907385, 0.5792017, -0.3444946, - -0.5405242, 0.8180796, 0.4334979, -0.0009986, 0.0005900, - 0.0000427, -0.0067844, -0.0060366, 0.0254316, 0.0188934, - 0.0268814, -0.1465111, 0.0879407, 0.1375085, -0.2055766, - -0.2151780, 0.6397761, 0.4572937}, + 0.0549290, 0.0167699, -0.0059576, 0.0011190, -0.0008872, + 0.0000427, 0.9418238, -0.3616179, 0.1662702, -0.0775525, + 0.0292132, -0.0067844, 0.0046308, -0.2459661, 0.1291897, + -0.0667207, 0.0237863, -0.0060366, 0.0022641, 1.1081762, + -0.5664495, 0.2838694, -0.1031639, 0.0254316, -0.0016239, + 0.1514344, -0.4090233, 0.2131653, -0.0833987, 0.0188934, + 0.0012787, 0.0112489, 0.3872147, 0.1647104, -0.0907385, + 0.0268814, -0.0008808, -0.0041856, 0.9572081, -1.3432210, + 0.5792017, -0.1465111, 0.0002803, 0.0003093, 0.0401699, + 0.9508381, -0.3444946, 0.0879407, -0.0001872, -0.0002793, + -0.0159956, 0.4818862, -0.5405242, 0.1375085, 0.0000450, + 0.0000720, 0.0022075, 0.0071813, 0.8180796, -0.2055766, + -0.0000259, -0.0000364, -0.0012057, -0.0014008, 0.4334979, + -0.2151780, 0.0000065, 0.0000090, 0.0002710, 0.0002435, + -0.0009986, 0.6397761, -0.0000037, -0.0000051, -0.0001517, + -0.0001272, 0.0005900, 0.4572937}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2306,34 +1103,14 @@ static const std::map k00heavy{ 2.933562, 1.939912}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - 0.0549290, 0.9418238, 0.0046308, 0.0022641, -0.0016239, - 0.0012787, -0.0008808, 0.0002803, -0.0001872, 0.0000450, - -0.0000259, 0.0000065, -0.0000037, -0.0095943, -0.7619618, - -0.2553492, -0.0186672, 0.0110206, -0.0028627, 0.0009302, - -0.0002145, 0.0000436, -0.0000172, 0.0041230, 0.4346080, - 0.4834056, 0.1576035, -0.0000537, 0.0021169, 0.0000638, - 0.0212805, 0.2118029, 0.3779314, 0.3633646, 0.2009939, - 0.0489053, 0.0167699, -0.3616179, -0.2459661, 1.1081762, - 0.1514344, 0.0112489, -0.0041856, 0.0003093, -0.0002793, - 0.0000720, -0.0000364, 0.0000090, -0.0000051, -0.0032402, - -0.3817906, -0.2678048, -0.1033437, 1.1127560, 0.2185524, - -0.0045317, 0.0019558, -0.0002431, 0.0000900, -0.0014343, - -0.2116265, -0.2488589, -0.0811826, 0.4992367, 0.6007440, - 0.0979458, -0.0059576, 0.1662702, 0.1291897, -0.5664495, - -0.4090233, 0.3872147, 0.9572081, 0.0401699, -0.0159956, - 0.0022075, -0.0012057, 0.0002710, -0.0001517, 0.0019622, - 0.1792671, 0.1914424, 0.2283450, -0.9749620, -0.3511139, - 1.1577139, 0.2899645, 0.0079605, -0.0016886, 0.0011190, - -0.0775525, -0.0667207, 0.2838694, 0.2131653, 0.1647104, - -1.3432210, 0.9508381, 0.4818862, 0.0071813, -0.0014008, - 0.0002435, -0.0001272, -0.0007424, -0.0585690, -0.0689512, - -0.0917991, 0.3604070, 0.1366692, -0.5118509, -0.2316146, - 0.7618048, 0.4294879, -0.0008872, 0.0292132, 0.0237863, - -0.1031639, -0.0833987, -0.0907385, 0.5792017, -0.3444946, - -0.5405242, 0.8180796, 0.4334979, -0.0009986, 0.0005900, - 0.0000427, -0.0067844, -0.0060366, 0.0254316, 0.0188934, - 0.0268814, -0.1465111, 0.0879407, 0.1375085, -0.2055766, - -0.2151780, 0.6397761, 0.4572937}, + -0.0095943, -0.0032402, 0.0019622, -0.0007424, -0.7619618, + -0.3817906, 0.1792671, -0.0585690, -0.2553492, -0.2678048, + 0.1914424, -0.0689512, -0.0186672, -0.1033437, 0.2283450, + -0.0917991, 0.0110206, 1.1127560, -0.9749620, 0.3604070, + -0.0028627, 0.2185524, -0.3511139, 0.1366692, 0.0009302, + -0.0045317, 1.1577139, -0.5118509, -0.0002145, 0.0019558, + 0.2899645, -0.2316146, 0.0000436, -0.0002431, 0.0079605, + 0.7618048, -0.0000172, 0.0000900, -0.0016886, 0.4294879}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2341,69 +1118,17 @@ static const std::map k00heavy{ 11.032791, 7.328845, 4.721620}, std::vector{3, 3, 4, 4, 4, 4, 4}, std::vector{ - 0.0549290, 0.9418238, 0.0046308, 0.0022641, -0.0016239, - 0.0012787, -0.0008808, 0.0002803, -0.0001872, 0.0000450, - -0.0000259, 0.0000065, -0.0000037, -0.0095943, -0.7619618, - -0.2553492, -0.0186672, 0.0110206, -0.0028627, 0.0009302, - -0.0002145, 0.0000436, -0.0000172, 0.0041230, 0.4346080, - 0.4834056, 0.1576035, -0.0000537, 0.0021169, 0.0000638, - 0.0212805, 0.2118029, 0.3779314, 0.3633646, 0.2009939, - 0.0489053, 0.0167699, -0.3616179, -0.2459661, 1.1081762, - 0.1514344, 0.0112489, -0.0041856, 0.0003093, -0.0002793, - 0.0000720, -0.0000364, 0.0000090, -0.0000051, -0.0032402, - -0.3817906, -0.2678048, -0.1033437, 1.1127560, 0.2185524, - -0.0045317, 0.0019558, -0.0002431, 0.0000900, -0.0014343, - -0.2116265, -0.2488589, -0.0811826, 0.4992367, 0.6007440, - 0.0979458, -0.0059576, 0.1662702, 0.1291897, -0.5664495, - -0.4090233, 0.3872147, 0.9572081, 0.0401699, -0.0159956, - 0.0022075, -0.0012057, 0.0002710, -0.0001517, 0.0019622, - 0.1792671, 0.1914424, 0.2283450, -0.9749620, -0.3511139, - 1.1577139, 0.2899645, 0.0079605, -0.0016886, 0.0011190, - -0.0775525, -0.0667207, 0.2838694, 0.2131653, 0.1647104, - -1.3432210, 0.9508381, 0.4818862, 0.0071813, -0.0014008, - 0.0002435, -0.0001272, -0.0007424, -0.0585690, -0.0689512, - -0.0917991, 0.3604070, 0.1366692, -0.5118509, -0.2316146, - 0.7618048, 0.4294879, -0.0008872, 0.0292132, 0.0237863, - -0.1031639, -0.0833987, -0.0907385, 0.5792017, -0.3444946, - -0.5405242, 0.8180796, 0.4334979, -0.0009986, 0.0005900, - 0.0000427, -0.0067844, -0.0060366, 0.0254316, 0.0188934, - 0.0268814, -0.1465111, 0.0879407, 0.1375085, -0.2055766, - -0.2151780, 0.6397761, 0.4572937}, + 0.0041230, -0.0014343, 0.4346080, -0.2116265, 0.4834056, + -0.2488589, 0.1576035, -0.0811826, -0.0000537, 0.4992367, + 0.0021169, 0.6007440, 0.0000638, 0.0979458}, std::vector{5, 5}, std::vector{5, 5}), SlaterTypeAtomicShell( 3, std::vector{21.813503, 12.812141, 8.292375, 5.253542, 3.193592, 1.935523}, std::vector{4, 4, 4, 4, 4, 4}, - std::vector{ - 0.0549290, 0.9418238, 0.0046308, 0.0022641, -0.0016239, - 0.0012787, -0.0008808, 0.0002803, -0.0001872, 0.0000450, - -0.0000259, 0.0000065, -0.0000037, -0.0095943, -0.7619618, - -0.2553492, -0.0186672, 0.0110206, -0.0028627, 0.0009302, - -0.0002145, 0.0000436, -0.0000172, 0.0041230, 0.4346080, - 0.4834056, 0.1576035, -0.0000537, 0.0021169, 0.0000638, - 0.0212805, 0.2118029, 0.3779314, 0.3633646, 0.2009939, - 0.0489053, 0.0167699, -0.3616179, -0.2459661, 1.1081762, - 0.1514344, 0.0112489, -0.0041856, 0.0003093, -0.0002793, - 0.0000720, -0.0000364, 0.0000090, -0.0000051, -0.0032402, - -0.3817906, -0.2678048, -0.1033437, 1.1127560, 0.2185524, - -0.0045317, 0.0019558, -0.0002431, 0.0000900, -0.0014343, - -0.2116265, -0.2488589, -0.0811826, 0.4992367, 0.6007440, - 0.0979458, -0.0059576, 0.1662702, 0.1291897, -0.5664495, - -0.4090233, 0.3872147, 0.9572081, 0.0401699, -0.0159956, - 0.0022075, -0.0012057, 0.0002710, -0.0001517, 0.0019622, - 0.1792671, 0.1914424, 0.2283450, -0.9749620, -0.3511139, - 1.1577139, 0.2899645, 0.0079605, -0.0016886, 0.0011190, - -0.0775525, -0.0667207, 0.2838694, 0.2131653, 0.1647104, - -1.3432210, 0.9508381, 0.4818862, 0.0071813, -0.0014008, - 0.0002435, -0.0001272, -0.0007424, -0.0585690, -0.0689512, - -0.0917991, 0.3604070, 0.1366692, -0.5118509, -0.2316146, - 0.7618048, 0.4294879, -0.0008872, 0.0292132, 0.0237863, - -0.1031639, -0.0833987, -0.0907385, 0.5792017, -0.3444946, - -0.5405242, 0.8180796, 0.4334979, -0.0009986, 0.0005900, - 0.0000427, -0.0067844, -0.0060366, 0.0254316, 0.0188934, - 0.0268814, -0.1465111, 0.0879407, 0.1375085, -0.2055766, - -0.2151780, 0.6397761, 0.4572937}, + std::vector{0.0212805, 0.2118029, 0.3779314, 0.3633646, + 0.2009939, 0.0489053}, std::vector{7}, std::vector{7})})}, {71, SlaterTypeAtom( @@ -2425,37 +1150,22 @@ static const std::map k00heavy{ 0.714282}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0576387, 0.9394633, 0.0041575, 0.0023438, -0.0017115, - 0.0013103, -0.0008633, 0.0002871, -0.0001989, 0.0000527, - -0.0000308, 0.0000075, -0.0000039, -0.0095090, -0.7636049, - -0.2534685, -0.0182926, 0.0105918, -0.0028147, 0.0009634, - -0.0002176, 0.0000424, -0.0000170, 0.0231651, 0.5665592, - 0.4308225, 0.0576575, -0.0106848, 0.0040573, -0.0008520, - 0.0003061, -0.0000919, 0.0210973, 0.2095382, 0.3716656, - 0.3644870, 0.1974277, 0.0408131, 0.0175358, -0.3631523, - -0.2462672, 1.1156124, 0.1444666, 0.0103281, -0.0035161, - 0.0002214, -0.0002304, 0.0000694, -0.0000355, 0.0000084, - -0.0000044, -0.0032247, -0.3834107, -0.2696530, -0.1052442, - 1.1188188, 0.2181627, -0.0060900, 0.0022206, -0.0002813, - 0.0001016, -0.0098965, -0.2801740, -0.2340335, 0.3727748, - 0.6030118, 0.1974776, 0.0070434, -0.0003280, 0.0001115, - -0.0061864, 0.1671104, 0.1298612, -0.5718910, -0.4147604, - 0.3794722, 0.9751955, 0.0404550, -0.0170584, 0.0026226, - -0.0014475, 0.0003134, -0.0001612, 0.0019176, 0.1808822, - 0.1919663, 0.2230951, -0.9702328, -0.3707397, 1.1592111, - 0.3057180, 0.0080667, -0.0017811, 0.0018859, 0.0567396, - 0.0477682, -0.0887625, -0.1436141, -0.0376242, 0.3235841, - 0.5505619, 0.3110526, 0.0011281, -0.0780593, -0.0673942, - 0.2877386, 0.2154299, 0.1527775, -1.3356485, 1.0165279, - 0.4144969, 0.0065050, -0.0011621, 0.0001953, -0.0000910, - -0.0007453, -0.0609848, -0.0719194, -0.0950623, 0.3755839, - 0.1434042, -0.5233215, -0.2583804, 0.8252859, 0.3776873, - -0.0008980, 0.0300289, 0.0246178, -0.1070141, -0.0859171, - -0.0878742, 0.5894331, -0.3795159, -0.5440145, 0.8646575, - 0.4084402, -0.0001496, 0.0002725, 0.0001001, -0.0074363, - -0.0064745, 0.0275966, 0.0209398, 0.0262656, -0.1556477, - 0.0986737, 0.1517480, -0.2360099, -0.2254036, 0.5962871, - 0.5160913}, + 0.0576387, 0.0175358, -0.0061864, 0.0011281, -0.0008980, + 0.0001001, 0.9394633, -0.3631523, 0.1671104, -0.0780593, + 0.0300289, -0.0074363, 0.0041575, -0.2462672, 0.1298612, + -0.0673942, 0.0246178, -0.0064745, 0.0023438, 1.1156124, + -0.5718910, 0.2877386, -0.1070141, 0.0275966, -0.0017115, + 0.1444666, -0.4147604, 0.2154299, -0.0859171, 0.0209398, + 0.0013103, 0.0103281, 0.3794722, 0.1527775, -0.0878742, + 0.0262656, -0.0008633, -0.0035161, 0.9751955, -1.3356485, + 0.5894331, -0.1556477, 0.0002871, 0.0002214, 0.0404550, + 1.0165279, -0.3795159, 0.0986737, -0.0001989, -0.0002304, + -0.0170584, 0.4144969, -0.5440145, 0.1517480, 0.0000527, + 0.0000694, 0.0026226, 0.0065050, 0.8646575, -0.2360099, + -0.0000308, -0.0000355, -0.0014475, -0.0011621, 0.4084402, + -0.2254036, 0.0000075, 0.0000084, 0.0003134, 0.0001953, + -0.0001496, 0.5962871, -0.0000039, -0.0000044, -0.0001612, + -0.0000910, 0.0002725, 0.5160913}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2465,37 +1175,14 @@ static const std::map k00heavy{ 3.013129, 2.003340}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - 0.0576387, 0.9394633, 0.0041575, 0.0023438, -0.0017115, - 0.0013103, -0.0008633, 0.0002871, -0.0001989, 0.0000527, - -0.0000308, 0.0000075, -0.0000039, -0.0095090, -0.7636049, - -0.2534685, -0.0182926, 0.0105918, -0.0028147, 0.0009634, - -0.0002176, 0.0000424, -0.0000170, 0.0231651, 0.5665592, - 0.4308225, 0.0576575, -0.0106848, 0.0040573, -0.0008520, - 0.0003061, -0.0000919, 0.0210973, 0.2095382, 0.3716656, - 0.3644870, 0.1974277, 0.0408131, 0.0175358, -0.3631523, - -0.2462672, 1.1156124, 0.1444666, 0.0103281, -0.0035161, - 0.0002214, -0.0002304, 0.0000694, -0.0000355, 0.0000084, - -0.0000044, -0.0032247, -0.3834107, -0.2696530, -0.1052442, - 1.1188188, 0.2181627, -0.0060900, 0.0022206, -0.0002813, - 0.0001016, -0.0098965, -0.2801740, -0.2340335, 0.3727748, - 0.6030118, 0.1974776, 0.0070434, -0.0003280, 0.0001115, - -0.0061864, 0.1671104, 0.1298612, -0.5718910, -0.4147604, - 0.3794722, 0.9751955, 0.0404550, -0.0170584, 0.0026226, - -0.0014475, 0.0003134, -0.0001612, 0.0019176, 0.1808822, - 0.1919663, 0.2230951, -0.9702328, -0.3707397, 1.1592111, - 0.3057180, 0.0080667, -0.0017811, 0.0018859, 0.0567396, - 0.0477682, -0.0887625, -0.1436141, -0.0376242, 0.3235841, - 0.5505619, 0.3110526, 0.0011281, -0.0780593, -0.0673942, - 0.2877386, 0.2154299, 0.1527775, -1.3356485, 1.0165279, - 0.4144969, 0.0065050, -0.0011621, 0.0001953, -0.0000910, - -0.0007453, -0.0609848, -0.0719194, -0.0950623, 0.3755839, - 0.1434042, -0.5233215, -0.2583804, 0.8252859, 0.3776873, - -0.0008980, 0.0300289, 0.0246178, -0.1070141, -0.0859171, - -0.0878742, 0.5894331, -0.3795159, -0.5440145, 0.8646575, - 0.4084402, -0.0001496, 0.0002725, 0.0001001, -0.0074363, - -0.0064745, 0.0275966, 0.0209398, 0.0262656, -0.1556477, - 0.0986737, 0.1517480, -0.2360099, -0.2254036, 0.5962871, - 0.5160913}, + -0.0095090, -0.0032247, 0.0019176, -0.0007453, -0.7636049, + -0.3834107, 0.1808822, -0.0609848, -0.2534685, -0.2696530, + 0.1919663, -0.0719194, -0.0182926, -0.1052442, 0.2230951, + -0.0950623, 0.0105918, 1.1188188, -0.9702328, 0.3755839, + -0.0028147, 0.2181627, -0.3707397, 0.1434042, 0.0009634, + -0.0060900, 1.1592111, -0.5233215, -0.0002176, 0.0022206, + 0.3057180, -0.2583804, 0.0000424, -0.0002813, 0.0080667, + 0.8252859, -0.0000170, 0.0001016, -0.0017811, 0.3776873}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2504,75 +1191,20 @@ static const std::map k00heavy{ 1.068929}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - 0.0576387, 0.9394633, 0.0041575, 0.0023438, -0.0017115, - 0.0013103, -0.0008633, 0.0002871, -0.0001989, 0.0000527, - -0.0000308, 0.0000075, -0.0000039, -0.0095090, -0.7636049, - -0.2534685, -0.0182926, 0.0105918, -0.0028147, 0.0009634, - -0.0002176, 0.0000424, -0.0000170, 0.0231651, 0.5665592, - 0.4308225, 0.0576575, -0.0106848, 0.0040573, -0.0008520, - 0.0003061, -0.0000919, 0.0210973, 0.2095382, 0.3716656, - 0.3644870, 0.1974277, 0.0408131, 0.0175358, -0.3631523, - -0.2462672, 1.1156124, 0.1444666, 0.0103281, -0.0035161, - 0.0002214, -0.0002304, 0.0000694, -0.0000355, 0.0000084, - -0.0000044, -0.0032247, -0.3834107, -0.2696530, -0.1052442, - 1.1188188, 0.2181627, -0.0060900, 0.0022206, -0.0002813, - 0.0001016, -0.0098965, -0.2801740, -0.2340335, 0.3727748, - 0.6030118, 0.1974776, 0.0070434, -0.0003280, 0.0001115, - -0.0061864, 0.1671104, 0.1298612, -0.5718910, -0.4147604, - 0.3794722, 0.9751955, 0.0404550, -0.0170584, 0.0026226, - -0.0014475, 0.0003134, -0.0001612, 0.0019176, 0.1808822, - 0.1919663, 0.2230951, -0.9702328, -0.3707397, 1.1592111, - 0.3057180, 0.0080667, -0.0017811, 0.0018859, 0.0567396, - 0.0477682, -0.0887625, -0.1436141, -0.0376242, 0.3235841, - 0.5505619, 0.3110526, 0.0011281, -0.0780593, -0.0673942, - 0.2877386, 0.2154299, 0.1527775, -1.3356485, 1.0165279, - 0.4144969, 0.0065050, -0.0011621, 0.0001953, -0.0000910, - -0.0007453, -0.0609848, -0.0719194, -0.0950623, 0.3755839, - 0.1434042, -0.5233215, -0.2583804, 0.8252859, 0.3776873, - -0.0008980, 0.0300289, 0.0246178, -0.1070141, -0.0859171, - -0.0878742, 0.5894331, -0.3795159, -0.5440145, 0.8646575, - 0.4084402, -0.0001496, 0.0002725, 0.0001001, -0.0074363, - -0.0064745, 0.0275966, 0.0209398, 0.0262656, -0.1556477, - 0.0986737, 0.1517480, -0.2360099, -0.2254036, 0.5962871, - 0.5160913}, + 0.0231651, -0.0098965, 0.0018859, 0.5665592, -0.2801740, + 0.0567396, 0.4308225, -0.2340335, 0.0477682, 0.0576575, + 0.3727748, -0.0887625, -0.0106848, 0.6030118, -0.1436141, + 0.0040573, 0.1974776, -0.0376242, -0.0008520, 0.0070434, + 0.3235841, 0.0003061, -0.0003280, 0.5505619, -0.0000919, + 0.0001115, 0.3110526}, std::vector{5, 5, 1}, std::vector{5, 5, 0}), SlaterTypeAtomicShell( 3, std::vector{22.312950, 13.203800, 8.660479, 5.596255, 3.496657, 2.185855}, std::vector{4, 4, 4, 4, 4, 4}, - std::vector{ - 0.0576387, 0.9394633, 0.0041575, 0.0023438, -0.0017115, - 0.0013103, -0.0008633, 0.0002871, -0.0001989, 0.0000527, - -0.0000308, 0.0000075, -0.0000039, -0.0095090, -0.7636049, - -0.2534685, -0.0182926, 0.0105918, -0.0028147, 0.0009634, - -0.0002176, 0.0000424, -0.0000170, 0.0231651, 0.5665592, - 0.4308225, 0.0576575, -0.0106848, 0.0040573, -0.0008520, - 0.0003061, -0.0000919, 0.0210973, 0.2095382, 0.3716656, - 0.3644870, 0.1974277, 0.0408131, 0.0175358, -0.3631523, - -0.2462672, 1.1156124, 0.1444666, 0.0103281, -0.0035161, - 0.0002214, -0.0002304, 0.0000694, -0.0000355, 0.0000084, - -0.0000044, -0.0032247, -0.3834107, -0.2696530, -0.1052442, - 1.1188188, 0.2181627, -0.0060900, 0.0022206, -0.0002813, - 0.0001016, -0.0098965, -0.2801740, -0.2340335, 0.3727748, - 0.6030118, 0.1974776, 0.0070434, -0.0003280, 0.0001115, - -0.0061864, 0.1671104, 0.1298612, -0.5718910, -0.4147604, - 0.3794722, 0.9751955, 0.0404550, -0.0170584, 0.0026226, - -0.0014475, 0.0003134, -0.0001612, 0.0019176, 0.1808822, - 0.1919663, 0.2230951, -0.9702328, -0.3707397, 1.1592111, - 0.3057180, 0.0080667, -0.0017811, 0.0018859, 0.0567396, - 0.0477682, -0.0887625, -0.1436141, -0.0376242, 0.3235841, - 0.5505619, 0.3110526, 0.0011281, -0.0780593, -0.0673942, - 0.2877386, 0.2154299, 0.1527775, -1.3356485, 1.0165279, - 0.4144969, 0.0065050, -0.0011621, 0.0001953, -0.0000910, - -0.0007453, -0.0609848, -0.0719194, -0.0950623, 0.3755839, - 0.1434042, -0.5233215, -0.2583804, 0.8252859, 0.3776873, - -0.0008980, 0.0300289, 0.0246178, -0.1070141, -0.0859171, - -0.0878742, 0.5894331, -0.3795159, -0.5440145, 0.8646575, - 0.4084402, -0.0001496, 0.0002725, 0.0001001, -0.0074363, - -0.0064745, 0.0275966, 0.0209398, 0.0262656, -0.1556477, - 0.0986737, 0.1517480, -0.2360099, -0.2254036, 0.5962871, - 0.5160913}, + std::vector{0.0210973, 0.2095382, 0.3716656, 0.3644870, + 0.1974277, 0.0408131}, std::vector{7}, std::vector{7})})}, {72, SlaterTypeAtom( @@ -2594,37 +1226,22 @@ static const std::map k00heavy{ 0.745946}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0593139, 0.9380112, 0.0038582, 0.0023776, -0.0017756, - 0.0013330, -0.0008402, 0.0002913, -0.0002098, 0.0000614, - -0.0000346, 0.0000078, -0.0000039, -0.0092422, -0.7645456, - -0.2525927, -0.0176393, 0.0098567, -0.0026615, 0.0009600, - -0.0002111, 0.0000389, -0.0000156, 0.0211120, 0.5594538, - 0.4371224, 0.0616689, -0.0122587, 0.0047823, -0.0010781, - 0.0003847, -0.0001112, 0.0225000, 0.2288594, 0.3954364, - 0.3557229, 0.1652271, 0.0229193, 0.0181258, -0.3643254, - -0.2466302, 1.1234995, 0.1369382, 0.0093819, -0.0029128, - 0.0001369, -0.0001807, 0.0000647, -0.0000315, 0.0000069, - -0.0000034, -0.0031320, -0.3846335, -0.2710027, -0.1042114, - 1.1221942, 0.2167617, -0.0076668, 0.0024633, -0.0003136, - 0.0001076, -0.0090204, -0.2785030, -0.2399802, 0.3585662, - 0.6033008, 0.2090239, 0.0081207, -0.0004134, 0.0001408, - -0.0062930, 0.1677130, 0.1306699, -0.5778613, -0.4214634, - 0.3801780, 0.9864267, 0.0402284, -0.0178359, 0.0030870, - -0.0016332, 0.0003241, -0.0001592, 0.0018434, 0.1823390, - 0.1923718, 0.2172157, -0.9668551, -0.3884827, 1.1618042, - 0.3203760, 0.0082773, -0.0017903, 0.0019523, 0.0632842, - 0.0554542, -0.0978792, -0.1583776, -0.0579027, 0.3372681, - 0.5642177, 0.2764801, 0.0011268, -0.0785363, -0.0680805, - 0.2918173, 0.2185992, 0.1371865, -1.3270031, 1.0890100, - 0.3415474, 0.0056986, -0.0006965, 0.0001214, -0.0000516, - -0.0007320, -0.0631584, -0.0746601, -0.0979404, 0.3906723, - 0.1478441, -0.5318386, -0.2871176, 0.8638762, 0.3533917, - -0.0008874, 0.0307620, 0.0254374, -0.1108356, -0.0885928, - -0.0834064, 0.5983667, -0.4195729, -0.5495651, 0.8698370, - 0.4330566, 0.0009648, -0.0001201, 0.0001295, -0.0078179, - -0.0067590, 0.0290275, 0.0222613, 0.0249158, -0.1603694, - 0.1091008, 0.1614450, -0.2485256, -0.2348173, 0.5762309, - 0.5417487}, + 0.0593139, 0.0181258, -0.0062930, 0.0011268, -0.0008874, + 0.0001295, 0.9380112, -0.3643254, 0.1677130, -0.0785363, + 0.0307620, -0.0078179, 0.0038582, -0.2466302, 0.1306699, + -0.0680805, 0.0254374, -0.0067590, 0.0023776, 1.1234995, + -0.5778613, 0.2918173, -0.1108356, 0.0290275, -0.0017756, + 0.1369382, -0.4214634, 0.2185992, -0.0885928, 0.0222613, + 0.0013330, 0.0093819, 0.3801780, 0.1371865, -0.0834064, + 0.0249158, -0.0008402, -0.0029128, 0.9864267, -1.3270031, + 0.5983667, -0.1603694, 0.0002913, 0.0001369, 0.0402284, + 1.0890100, -0.4195729, 0.1091008, -0.0002098, -0.0001807, + -0.0178359, 0.3415474, -0.5495651, 0.1614450, 0.0000614, + 0.0000647, 0.0030870, 0.0056986, 0.8698370, -0.2485256, + -0.0000346, -0.0000315, -0.0016332, -0.0006965, 0.4330566, + -0.2348173, 0.0000078, 0.0000069, 0.0003241, 0.0001214, + 0.0009648, 0.5762309, -0.0000039, -0.0000034, -0.0001592, + -0.0000516, -0.0001201, 0.5417487}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2634,37 +1251,14 @@ static const std::map k00heavy{ 3.121242, 2.075235}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - 0.0593139, 0.9380112, 0.0038582, 0.0023776, -0.0017756, - 0.0013330, -0.0008402, 0.0002913, -0.0002098, 0.0000614, - -0.0000346, 0.0000078, -0.0000039, -0.0092422, -0.7645456, - -0.2525927, -0.0176393, 0.0098567, -0.0026615, 0.0009600, - -0.0002111, 0.0000389, -0.0000156, 0.0211120, 0.5594538, - 0.4371224, 0.0616689, -0.0122587, 0.0047823, -0.0010781, - 0.0003847, -0.0001112, 0.0225000, 0.2288594, 0.3954364, - 0.3557229, 0.1652271, 0.0229193, 0.0181258, -0.3643254, - -0.2466302, 1.1234995, 0.1369382, 0.0093819, -0.0029128, - 0.0001369, -0.0001807, 0.0000647, -0.0000315, 0.0000069, - -0.0000034, -0.0031320, -0.3846335, -0.2710027, -0.1042114, - 1.1221942, 0.2167617, -0.0076668, 0.0024633, -0.0003136, - 0.0001076, -0.0090204, -0.2785030, -0.2399802, 0.3585662, - 0.6033008, 0.2090239, 0.0081207, -0.0004134, 0.0001408, - -0.0062930, 0.1677130, 0.1306699, -0.5778613, -0.4214634, - 0.3801780, 0.9864267, 0.0402284, -0.0178359, 0.0030870, - -0.0016332, 0.0003241, -0.0001592, 0.0018434, 0.1823390, - 0.1923718, 0.2172157, -0.9668551, -0.3884827, 1.1618042, - 0.3203760, 0.0082773, -0.0017903, 0.0019523, 0.0632842, - 0.0554542, -0.0978792, -0.1583776, -0.0579027, 0.3372681, - 0.5642177, 0.2764801, 0.0011268, -0.0785363, -0.0680805, - 0.2918173, 0.2185992, 0.1371865, -1.3270031, 1.0890100, - 0.3415474, 0.0056986, -0.0006965, 0.0001214, -0.0000516, - -0.0007320, -0.0631584, -0.0746601, -0.0979404, 0.3906723, - 0.1478441, -0.5318386, -0.2871176, 0.8638762, 0.3533917, - -0.0008874, 0.0307620, 0.0254374, -0.1108356, -0.0885928, - -0.0834064, 0.5983667, -0.4195729, -0.5495651, 0.8698370, - 0.4330566, 0.0009648, -0.0001201, 0.0001295, -0.0078179, - -0.0067590, 0.0290275, 0.0222613, 0.0249158, -0.1603694, - 0.1091008, 0.1614450, -0.2485256, -0.2348173, 0.5762309, - 0.5417487}, + -0.0092422, -0.0031320, 0.0018434, -0.0007320, -0.7645456, + -0.3846335, 0.1823390, -0.0631584, -0.2525927, -0.2710027, + 0.1923718, -0.0746601, -0.0176393, -0.1042114, 0.2172157, + -0.0979404, 0.0098567, 1.1221942, -0.9668551, 0.3906723, + -0.0026615, 0.2167617, -0.3884827, 0.1478441, 0.0009600, + -0.0076668, 1.1618042, -0.5318386, -0.0002111, 0.0024633, + 0.3203760, -0.2871176, 0.0000389, -0.0003136, 0.0082773, + 0.8638762, -0.0000156, 0.0001076, -0.0017903, 0.3533917}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2673,75 +1267,20 @@ static const std::map k00heavy{ 1.221170}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - 0.0593139, 0.9380112, 0.0038582, 0.0023776, -0.0017756, - 0.0013330, -0.0008402, 0.0002913, -0.0002098, 0.0000614, - -0.0000346, 0.0000078, -0.0000039, -0.0092422, -0.7645456, - -0.2525927, -0.0176393, 0.0098567, -0.0026615, 0.0009600, - -0.0002111, 0.0000389, -0.0000156, 0.0211120, 0.5594538, - 0.4371224, 0.0616689, -0.0122587, 0.0047823, -0.0010781, - 0.0003847, -0.0001112, 0.0225000, 0.2288594, 0.3954364, - 0.3557229, 0.1652271, 0.0229193, 0.0181258, -0.3643254, - -0.2466302, 1.1234995, 0.1369382, 0.0093819, -0.0029128, - 0.0001369, -0.0001807, 0.0000647, -0.0000315, 0.0000069, - -0.0000034, -0.0031320, -0.3846335, -0.2710027, -0.1042114, - 1.1221942, 0.2167617, -0.0076668, 0.0024633, -0.0003136, - 0.0001076, -0.0090204, -0.2785030, -0.2399802, 0.3585662, - 0.6033008, 0.2090239, 0.0081207, -0.0004134, 0.0001408, - -0.0062930, 0.1677130, 0.1306699, -0.5778613, -0.4214634, - 0.3801780, 0.9864267, 0.0402284, -0.0178359, 0.0030870, - -0.0016332, 0.0003241, -0.0001592, 0.0018434, 0.1823390, - 0.1923718, 0.2172157, -0.9668551, -0.3884827, 1.1618042, - 0.3203760, 0.0082773, -0.0017903, 0.0019523, 0.0632842, - 0.0554542, -0.0978792, -0.1583776, -0.0579027, 0.3372681, - 0.5642177, 0.2764801, 0.0011268, -0.0785363, -0.0680805, - 0.2918173, 0.2185992, 0.1371865, -1.3270031, 1.0890100, - 0.3415474, 0.0056986, -0.0006965, 0.0001214, -0.0000516, - -0.0007320, -0.0631584, -0.0746601, -0.0979404, 0.3906723, - 0.1478441, -0.5318386, -0.2871176, 0.8638762, 0.3533917, - -0.0008874, 0.0307620, 0.0254374, -0.1108356, -0.0885928, - -0.0834064, 0.5983667, -0.4195729, -0.5495651, 0.8698370, - 0.4330566, 0.0009648, -0.0001201, 0.0001295, -0.0078179, - -0.0067590, 0.0290275, 0.0222613, 0.0249158, -0.1603694, - 0.1091008, 0.1614450, -0.2485256, -0.2348173, 0.5762309, - 0.5417487}, + 0.0211120, -0.0090204, 0.0019523, 0.5594538, -0.2785030, + 0.0632842, 0.4371224, -0.2399802, 0.0554542, 0.0616689, + 0.3585662, -0.0978792, -0.0122587, 0.6033008, -0.1583776, + 0.0047823, 0.2090239, -0.0579027, -0.0010781, 0.0081207, + 0.3372681, 0.0003847, -0.0004134, 0.5642177, -0.0001112, + 0.0001408, 0.2764801}, std::vector{5, 5, 2}, std::vector{5, 5, 0}), SlaterTypeAtomicShell( 3, std::vector{22.572535, 13.324140, 8.629242, 5.567960, 3.525177, 2.245564}, std::vector{4, 4, 4, 4, 4, 4}, - std::vector{ - 0.0593139, 0.9380112, 0.0038582, 0.0023776, -0.0017756, - 0.0013330, -0.0008402, 0.0002913, -0.0002098, 0.0000614, - -0.0000346, 0.0000078, -0.0000039, -0.0092422, -0.7645456, - -0.2525927, -0.0176393, 0.0098567, -0.0026615, 0.0009600, - -0.0002111, 0.0000389, -0.0000156, 0.0211120, 0.5594538, - 0.4371224, 0.0616689, -0.0122587, 0.0047823, -0.0010781, - 0.0003847, -0.0001112, 0.0225000, 0.2288594, 0.3954364, - 0.3557229, 0.1652271, 0.0229193, 0.0181258, -0.3643254, - -0.2466302, 1.1234995, 0.1369382, 0.0093819, -0.0029128, - 0.0001369, -0.0001807, 0.0000647, -0.0000315, 0.0000069, - -0.0000034, -0.0031320, -0.3846335, -0.2710027, -0.1042114, - 1.1221942, 0.2167617, -0.0076668, 0.0024633, -0.0003136, - 0.0001076, -0.0090204, -0.2785030, -0.2399802, 0.3585662, - 0.6033008, 0.2090239, 0.0081207, -0.0004134, 0.0001408, - -0.0062930, 0.1677130, 0.1306699, -0.5778613, -0.4214634, - 0.3801780, 0.9864267, 0.0402284, -0.0178359, 0.0030870, - -0.0016332, 0.0003241, -0.0001592, 0.0018434, 0.1823390, - 0.1923718, 0.2172157, -0.9668551, -0.3884827, 1.1618042, - 0.3203760, 0.0082773, -0.0017903, 0.0019523, 0.0632842, - 0.0554542, -0.0978792, -0.1583776, -0.0579027, 0.3372681, - 0.5642177, 0.2764801, 0.0011268, -0.0785363, -0.0680805, - 0.2918173, 0.2185992, 0.1371865, -1.3270031, 1.0890100, - 0.3415474, 0.0056986, -0.0006965, 0.0001214, -0.0000516, - -0.0007320, -0.0631584, -0.0746601, -0.0979404, 0.3906723, - 0.1478441, -0.5318386, -0.2871176, 0.8638762, 0.3533917, - -0.0008874, 0.0307620, 0.0254374, -0.1108356, -0.0885928, - -0.0834064, 0.5983667, -0.4195729, -0.5495651, 0.8698370, - 0.4330566, 0.0009648, -0.0001201, 0.0001295, -0.0078179, - -0.0067590, 0.0290275, 0.0222613, 0.0249158, -0.1603694, - 0.1091008, 0.1614450, -0.2485256, -0.2348173, 0.5762309, - 0.5417487}, + std::vector{0.0225000, 0.2288594, 0.3954364, 0.3557229, + 0.1652271, 0.0229193}, std::vector{7}, std::vector{7})})}, {73, SlaterTypeAtom( @@ -2763,37 +1302,22 @@ static const std::map k00heavy{ 0.770646}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0567981, 0.9403201, 0.0041386, 0.0022758, -0.0017404, - 0.0012991, -0.0007993, 0.0002883, -0.0002159, 0.0000681, - -0.0000363, 0.0000075, -0.0000037, -0.0091316, -0.7655184, - -0.2514418, -0.0173825, 0.0095100, -0.0026350, 0.0010025, - -0.0002177, 0.0000384, -0.0000153, 0.0211239, 0.5597205, - 0.4353746, 0.0629273, -0.0127969, 0.0051271, -0.0012124, - 0.0004205, -0.0001175, 0.0220510, 0.2279771, 0.3971811, - 0.3598951, 0.1554254, 0.0165094, 0.0178020, -0.3638414, - -0.2471379, 1.1291387, 0.1308367, 0.0090526, -0.0026854, - 0.0001092, -0.0001667, 0.0000666, -0.0000304, 0.0000062, - -0.0000030, -0.0031103, -0.3858427, -0.2728045, -0.1056497, - 1.1275494, 0.2166180, -0.0096886, 0.0027781, -0.0003580, - 0.0001168, -0.0090616, -0.2808052, -0.2418178, 0.3538458, - 0.6079660, 0.2086217, 0.0082707, -0.0003994, 0.0001384, - -0.0061247, 0.1677265, 0.1312004, -0.5819079, -0.4266372, - 0.3815128, 0.9937583, 0.0405307, -0.0188737, 0.0036098, - -0.0017927, 0.0003258, -0.0001556, 0.0018059, 0.1838251, - 0.1931644, 0.2130961, -0.9648948, -0.4084622, 1.1666177, - 0.3341146, 0.0086087, -0.0017971, 0.0021282, 0.0689308, - 0.0606280, -0.1056734, -0.1711138, -0.0713431, 0.3548692, - 0.5700377, 0.2540052, 0.0011110, -0.0788913, -0.0684995, - 0.2947295, 0.2218121, 0.1287125, -1.3260955, 1.1468343, - 0.2841795, 0.0054914, -0.0004315, 0.0000951, -0.0000385, - -0.0007296, -0.0652326, -0.0772562, -0.1005102, 0.4040978, - 0.1537052, -0.5401288, -0.3158948, 0.8898631, 0.3423313, - -0.0008554, 0.0313989, 0.0261277, -0.1141016, -0.0912585, - -0.0819476, 0.6100448, -0.4503988, -0.5680611, 0.8619316, - 0.4752824, 0.0018234, -0.0003877, 0.0001409, -0.0080830, - -0.0069715, 0.0300936, 0.0232809, 0.0244529, -0.1646856, - 0.1167050, 0.1729182, -0.2544259, -0.2455030, 0.5663814, - 0.5538834}, + 0.0567981, 0.0178020, -0.0061247, 0.0011110, -0.0008554, + 0.0001409, 0.9403201, -0.3638414, 0.1677265, -0.0788913, + 0.0313989, -0.0080830, 0.0041386, -0.2471379, 0.1312004, + -0.0684995, 0.0261277, -0.0069715, 0.0022758, 1.1291387, + -0.5819079, 0.2947295, -0.1141016, 0.0300936, -0.0017404, + 0.1308367, -0.4266372, 0.2218121, -0.0912585, 0.0232809, + 0.0012991, 0.0090526, 0.3815128, 0.1287125, -0.0819476, + 0.0244529, -0.0007993, -0.0026854, 0.9937583, -1.3260955, + 0.6100448, -0.1646856, 0.0002883, 0.0001092, 0.0405307, + 1.1468343, -0.4503988, 0.1167050, -0.0002159, -0.0001667, + -0.0188737, 0.2841795, -0.5680611, 0.1729182, 0.0000681, + 0.0000666, 0.0036098, 0.0054914, 0.8619316, -0.2544259, + -0.0000363, -0.0000304, -0.0017927, -0.0004315, 0.4752824, + -0.2455030, 0.0000075, 0.0000062, 0.0003258, 0.0000951, + 0.0018234, 0.5663814, -0.0000037, -0.0000030, -0.0001556, + -0.0000385, -0.0003877, 0.5538834}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2803,37 +1327,14 @@ static const std::map k00heavy{ 3.241023, 2.154956}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - 0.0567981, 0.9403201, 0.0041386, 0.0022758, -0.0017404, - 0.0012991, -0.0007993, 0.0002883, -0.0002159, 0.0000681, - -0.0000363, 0.0000075, -0.0000037, -0.0091316, -0.7655184, - -0.2514418, -0.0173825, 0.0095100, -0.0026350, 0.0010025, - -0.0002177, 0.0000384, -0.0000153, 0.0211239, 0.5597205, - 0.4353746, 0.0629273, -0.0127969, 0.0051271, -0.0012124, - 0.0004205, -0.0001175, 0.0220510, 0.2279771, 0.3971811, - 0.3598951, 0.1554254, 0.0165094, 0.0178020, -0.3638414, - -0.2471379, 1.1291387, 0.1308367, 0.0090526, -0.0026854, - 0.0001092, -0.0001667, 0.0000666, -0.0000304, 0.0000062, - -0.0000030, -0.0031103, -0.3858427, -0.2728045, -0.1056497, - 1.1275494, 0.2166180, -0.0096886, 0.0027781, -0.0003580, - 0.0001168, -0.0090616, -0.2808052, -0.2418178, 0.3538458, - 0.6079660, 0.2086217, 0.0082707, -0.0003994, 0.0001384, - -0.0061247, 0.1677265, 0.1312004, -0.5819079, -0.4266372, - 0.3815128, 0.9937583, 0.0405307, -0.0188737, 0.0036098, - -0.0017927, 0.0003258, -0.0001556, 0.0018059, 0.1838251, - 0.1931644, 0.2130961, -0.9648948, -0.4084622, 1.1666177, - 0.3341146, 0.0086087, -0.0017971, 0.0021282, 0.0689308, - 0.0606280, -0.1056734, -0.1711138, -0.0713431, 0.3548692, - 0.5700377, 0.2540052, 0.0011110, -0.0788913, -0.0684995, - 0.2947295, 0.2218121, 0.1287125, -1.3260955, 1.1468343, - 0.2841795, 0.0054914, -0.0004315, 0.0000951, -0.0000385, - -0.0007296, -0.0652326, -0.0772562, -0.1005102, 0.4040978, - 0.1537052, -0.5401288, -0.3158948, 0.8898631, 0.3423313, - -0.0008554, 0.0313989, 0.0261277, -0.1141016, -0.0912585, - -0.0819476, 0.6100448, -0.4503988, -0.5680611, 0.8619316, - 0.4752824, 0.0018234, -0.0003877, 0.0001409, -0.0080830, - -0.0069715, 0.0300936, 0.0232809, 0.0244529, -0.1646856, - 0.1167050, 0.1729182, -0.2544259, -0.2455030, 0.5663814, - 0.5538834}, + -0.0091316, -0.0031103, 0.0018059, -0.0007296, -0.7655184, + -0.3858427, 0.1838251, -0.0652326, -0.2514418, -0.2728045, + 0.1931644, -0.0772562, -0.0173825, -0.1056497, 0.2130961, + -0.1005102, 0.0095100, 1.1275494, -0.9648948, 0.4040978, + -0.0026350, 0.2166180, -0.4084622, 0.1537052, 0.0010025, + -0.0096886, 1.1666177, -0.5401288, -0.0002177, 0.0027781, + 0.3341146, -0.3158948, 0.0000384, -0.0003580, 0.0086087, + 0.8898631, -0.0000153, 0.0001168, -0.0017971, 0.3423313}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2842,75 +1343,20 @@ static const std::map k00heavy{ 1.328980}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - 0.0567981, 0.9403201, 0.0041386, 0.0022758, -0.0017404, - 0.0012991, -0.0007993, 0.0002883, -0.0002159, 0.0000681, - -0.0000363, 0.0000075, -0.0000037, -0.0091316, -0.7655184, - -0.2514418, -0.0173825, 0.0095100, -0.0026350, 0.0010025, - -0.0002177, 0.0000384, -0.0000153, 0.0211239, 0.5597205, - 0.4353746, 0.0629273, -0.0127969, 0.0051271, -0.0012124, - 0.0004205, -0.0001175, 0.0220510, 0.2279771, 0.3971811, - 0.3598951, 0.1554254, 0.0165094, 0.0178020, -0.3638414, - -0.2471379, 1.1291387, 0.1308367, 0.0090526, -0.0026854, - 0.0001092, -0.0001667, 0.0000666, -0.0000304, 0.0000062, - -0.0000030, -0.0031103, -0.3858427, -0.2728045, -0.1056497, - 1.1275494, 0.2166180, -0.0096886, 0.0027781, -0.0003580, - 0.0001168, -0.0090616, -0.2808052, -0.2418178, 0.3538458, - 0.6079660, 0.2086217, 0.0082707, -0.0003994, 0.0001384, - -0.0061247, 0.1677265, 0.1312004, -0.5819079, -0.4266372, - 0.3815128, 0.9937583, 0.0405307, -0.0188737, 0.0036098, - -0.0017927, 0.0003258, -0.0001556, 0.0018059, 0.1838251, - 0.1931644, 0.2130961, -0.9648948, -0.4084622, 1.1666177, - 0.3341146, 0.0086087, -0.0017971, 0.0021282, 0.0689308, - 0.0606280, -0.1056734, -0.1711138, -0.0713431, 0.3548692, - 0.5700377, 0.2540052, 0.0011110, -0.0788913, -0.0684995, - 0.2947295, 0.2218121, 0.1287125, -1.3260955, 1.1468343, - 0.2841795, 0.0054914, -0.0004315, 0.0000951, -0.0000385, - -0.0007296, -0.0652326, -0.0772562, -0.1005102, 0.4040978, - 0.1537052, -0.5401288, -0.3158948, 0.8898631, 0.3423313, - -0.0008554, 0.0313989, 0.0261277, -0.1141016, -0.0912585, - -0.0819476, 0.6100448, -0.4503988, -0.5680611, 0.8619316, - 0.4752824, 0.0018234, -0.0003877, 0.0001409, -0.0080830, - -0.0069715, 0.0300936, 0.0232809, 0.0244529, -0.1646856, - 0.1167050, 0.1729182, -0.2544259, -0.2455030, 0.5663814, - 0.5538834}, + 0.0211239, -0.0090616, 0.0021282, 0.5597205, -0.2808052, + 0.0689308, 0.4353746, -0.2418178, 0.0606280, 0.0629273, + 0.3538458, -0.1056734, -0.0127969, 0.6079660, -0.1711138, + 0.0051271, 0.2086217, -0.0713431, -0.0012124, 0.0082707, + 0.3548692, 0.0004205, -0.0003994, 0.5700377, -0.0001175, + 0.0001384, 0.2540052}, std::vector{5, 5, 3}, std::vector{5, 5, 0}), SlaterTypeAtomicShell( 3, std::vector{23.099473, 13.699995, 8.927752, 5.810732, 3.709864, 2.355401}, std::vector{4, 4, 4, 4, 4, 4}, - std::vector{ - 0.0567981, 0.9403201, 0.0041386, 0.0022758, -0.0017404, - 0.0012991, -0.0007993, 0.0002883, -0.0002159, 0.0000681, - -0.0000363, 0.0000075, -0.0000037, -0.0091316, -0.7655184, - -0.2514418, -0.0173825, 0.0095100, -0.0026350, 0.0010025, - -0.0002177, 0.0000384, -0.0000153, 0.0211239, 0.5597205, - 0.4353746, 0.0629273, -0.0127969, 0.0051271, -0.0012124, - 0.0004205, -0.0001175, 0.0220510, 0.2279771, 0.3971811, - 0.3598951, 0.1554254, 0.0165094, 0.0178020, -0.3638414, - -0.2471379, 1.1291387, 0.1308367, 0.0090526, -0.0026854, - 0.0001092, -0.0001667, 0.0000666, -0.0000304, 0.0000062, - -0.0000030, -0.0031103, -0.3858427, -0.2728045, -0.1056497, - 1.1275494, 0.2166180, -0.0096886, 0.0027781, -0.0003580, - 0.0001168, -0.0090616, -0.2808052, -0.2418178, 0.3538458, - 0.6079660, 0.2086217, 0.0082707, -0.0003994, 0.0001384, - -0.0061247, 0.1677265, 0.1312004, -0.5819079, -0.4266372, - 0.3815128, 0.9937583, 0.0405307, -0.0188737, 0.0036098, - -0.0017927, 0.0003258, -0.0001556, 0.0018059, 0.1838251, - 0.1931644, 0.2130961, -0.9648948, -0.4084622, 1.1666177, - 0.3341146, 0.0086087, -0.0017971, 0.0021282, 0.0689308, - 0.0606280, -0.1056734, -0.1711138, -0.0713431, 0.3548692, - 0.5700377, 0.2540052, 0.0011110, -0.0788913, -0.0684995, - 0.2947295, 0.2218121, 0.1287125, -1.3260955, 1.1468343, - 0.2841795, 0.0054914, -0.0004315, 0.0000951, -0.0000385, - -0.0007296, -0.0652326, -0.0772562, -0.1005102, 0.4040978, - 0.1537052, -0.5401288, -0.3158948, 0.8898631, 0.3423313, - -0.0008554, 0.0313989, 0.0261277, -0.1141016, -0.0912585, - -0.0819476, 0.6100448, -0.4503988, -0.5680611, 0.8619316, - 0.4752824, 0.0018234, -0.0003877, 0.0001409, -0.0080830, - -0.0069715, 0.0300936, 0.0232809, 0.0244529, -0.1646856, - 0.1167050, 0.1729182, -0.2544259, -0.2455030, 0.5663814, - 0.5538834}, + std::vector{0.0220510, 0.2279771, 0.3971811, 0.3598951, + 0.1554254, 0.0165094}, std::vector{7}, std::vector{7})})}, {74, SlaterTypeAtom( @@ -2932,37 +1378,22 @@ static const std::map k00heavy{ 0.791160}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0563746, 0.9407545, 0.0041240, 0.0022443, -0.0017492, - 0.0013089, -0.0007912, 0.0002976, -0.0002311, 0.0000761, - -0.0000379, 0.0000073, -0.0000035, -0.0088709, -0.7656930, - -0.2512816, -0.0170537, 0.0090132, -0.0025931, 0.0010549, - -0.0002184, 0.0000360, -0.0000145, 0.0192155, 0.5523440, - 0.4415082, 0.0672031, -0.0142263, 0.0056715, -0.0013207, - 0.0004539, -0.0001242, 0.0224768, 0.2342310, 0.4001271, - 0.3529661, 0.1452384, 0.0142784, 0.0179315, -0.3641739, - -0.2476125, 1.1346802, 0.1254240, 0.0085821, -0.0024650, - 0.0000847, -0.0001547, 0.0000671, -0.0000283, 0.0000055, - -0.0000026, -0.0030309, -0.3865866, -0.2747749, -0.1065712, - 1.1323161, 0.2171661, -0.0127777, 0.0032033, -0.0004092, - 0.0001284, -0.0082510, -0.2789670, -0.2479188, 0.3360111, - 0.6086477, 0.2234136, 0.0094148, -0.0005802, 0.0001644, - -0.0060883, 0.1680118, 0.1318742, -0.5862267, -0.4322737, - 0.3903929, 0.9939518, 0.0408103, -0.0198406, 0.0040284, - -0.0018574, 0.0003118, -0.0001464, 0.0017307, 0.1851489, - 0.1931407, 0.2057719, -0.9560905, -0.4433922, 1.1720459, - 0.3598858, 0.0092493, -0.0018751, 0.0020672, 0.0726445, - 0.0662618, -0.1081430, -0.1802547, -0.0888698, 0.3701479, - 0.5737241, 0.2386444, 0.0011494, -0.0793836, -0.0689624, - 0.2977056, 0.2259587, 0.1180749, -1.3257672, 1.1897745, - 0.2430628, 0.0059449, -0.0003658, 0.0001010, -0.0000408, - -0.0007074, -0.0671632, -0.0793745, -0.1015169, 0.4142291, - 0.1641555, -0.5438365, -0.3508431, 0.9098035, 0.3360113, - -0.0008679, 0.0320888, 0.0267751, -0.1172269, -0.0944222, - -0.0790656, 0.6209382, -0.4689246, -0.6005327, 0.8520441, - 0.5216925, 0.0024821, -0.0005842, 0.0001551, -0.0083004, - -0.0071409, 0.0309572, 0.0242500, 0.0235910, -0.1679155, - 0.1202830, 0.1874570, -0.2581941, -0.2551460, 0.5606967, - 0.5601529}, + 0.0563746, 0.0179315, -0.0060883, 0.0011494, -0.0008679, + 0.0001551, 0.9407545, -0.3641739, 0.1680118, -0.0793836, + 0.0320888, -0.0083004, 0.0041240, -0.2476125, 0.1318742, + -0.0689624, 0.0267751, -0.0071409, 0.0022443, 1.1346802, + -0.5862267, 0.2977056, -0.1172269, 0.0309572, -0.0017492, + 0.1254240, -0.4322737, 0.2259587, -0.0944222, 0.0242500, + 0.0013089, 0.0085821, 0.3903929, 0.1180749, -0.0790656, + 0.0235910, -0.0007912, -0.0024650, 0.9939518, -1.3257672, + 0.6209382, -0.1679155, 0.0002976, 0.0000847, 0.0408103, + 1.1897745, -0.4689246, 0.1202830, -0.0002311, -0.0001547, + -0.0198406, 0.2430628, -0.6005327, 0.1874570, 0.0000761, + 0.0000671, 0.0040284, 0.0059449, 0.8520441, -0.2581941, + -0.0000379, -0.0000283, -0.0018574, -0.0003658, 0.5216925, + -0.2551460, 0.0000073, 0.0000055, 0.0003118, 0.0001010, + 0.0024821, 0.5606967, -0.0000035, -0.0000026, -0.0001464, + -0.0000408, -0.0005842, 0.5601529}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2972,37 +1403,14 @@ static const std::map k00heavy{ 3.362330, 2.236298}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - 0.0563746, 0.9407545, 0.0041240, 0.0022443, -0.0017492, - 0.0013089, -0.0007912, 0.0002976, -0.0002311, 0.0000761, - -0.0000379, 0.0000073, -0.0000035, -0.0088709, -0.7656930, - -0.2512816, -0.0170537, 0.0090132, -0.0025931, 0.0010549, - -0.0002184, 0.0000360, -0.0000145, 0.0192155, 0.5523440, - 0.4415082, 0.0672031, -0.0142263, 0.0056715, -0.0013207, - 0.0004539, -0.0001242, 0.0224768, 0.2342310, 0.4001271, - 0.3529661, 0.1452384, 0.0142784, 0.0179315, -0.3641739, - -0.2476125, 1.1346802, 0.1254240, 0.0085821, -0.0024650, - 0.0000847, -0.0001547, 0.0000671, -0.0000283, 0.0000055, - -0.0000026, -0.0030309, -0.3865866, -0.2747749, -0.1065712, - 1.1323161, 0.2171661, -0.0127777, 0.0032033, -0.0004092, - 0.0001284, -0.0082510, -0.2789670, -0.2479188, 0.3360111, - 0.6086477, 0.2234136, 0.0094148, -0.0005802, 0.0001644, - -0.0060883, 0.1680118, 0.1318742, -0.5862267, -0.4322737, - 0.3903929, 0.9939518, 0.0408103, -0.0198406, 0.0040284, - -0.0018574, 0.0003118, -0.0001464, 0.0017307, 0.1851489, - 0.1931407, 0.2057719, -0.9560905, -0.4433922, 1.1720459, - 0.3598858, 0.0092493, -0.0018751, 0.0020672, 0.0726445, - 0.0662618, -0.1081430, -0.1802547, -0.0888698, 0.3701479, - 0.5737241, 0.2386444, 0.0011494, -0.0793836, -0.0689624, - 0.2977056, 0.2259587, 0.1180749, -1.3257672, 1.1897745, - 0.2430628, 0.0059449, -0.0003658, 0.0001010, -0.0000408, - -0.0007074, -0.0671632, -0.0793745, -0.1015169, 0.4142291, - 0.1641555, -0.5438365, -0.3508431, 0.9098035, 0.3360113, - -0.0008679, 0.0320888, 0.0267751, -0.1172269, -0.0944222, - -0.0790656, 0.6209382, -0.4689246, -0.6005327, 0.8520441, - 0.5216925, 0.0024821, -0.0005842, 0.0001551, -0.0083004, - -0.0071409, 0.0309572, 0.0242500, 0.0235910, -0.1679155, - 0.1202830, 0.1874570, -0.2581941, -0.2551460, 0.5606967, - 0.5601529}, + -0.0088709, -0.0030309, 0.0017307, -0.0007074, -0.7656930, + -0.3865866, 0.1851489, -0.0671632, -0.2512816, -0.2747749, + 0.1931407, -0.0793745, -0.0170537, -0.1065712, 0.2057719, + -0.1015169, 0.0090132, 1.1323161, -0.9560905, 0.4142291, + -0.0025931, 0.2171661, -0.4433922, 0.1641555, 0.0010549, + -0.0127777, 1.1720459, -0.5438365, -0.0002184, 0.0032033, + 0.3598858, -0.3508431, 0.0000360, -0.0004092, 0.0092493, + 0.9098035, -0.0000145, 0.0001284, -0.0018751, 0.3360113}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -3011,75 +1419,20 @@ static const std::map k00heavy{ 1.423574}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - 0.0563746, 0.9407545, 0.0041240, 0.0022443, -0.0017492, - 0.0013089, -0.0007912, 0.0002976, -0.0002311, 0.0000761, - -0.0000379, 0.0000073, -0.0000035, -0.0088709, -0.7656930, - -0.2512816, -0.0170537, 0.0090132, -0.0025931, 0.0010549, - -0.0002184, 0.0000360, -0.0000145, 0.0192155, 0.5523440, - 0.4415082, 0.0672031, -0.0142263, 0.0056715, -0.0013207, - 0.0004539, -0.0001242, 0.0224768, 0.2342310, 0.4001271, - 0.3529661, 0.1452384, 0.0142784, 0.0179315, -0.3641739, - -0.2476125, 1.1346802, 0.1254240, 0.0085821, -0.0024650, - 0.0000847, -0.0001547, 0.0000671, -0.0000283, 0.0000055, - -0.0000026, -0.0030309, -0.3865866, -0.2747749, -0.1065712, - 1.1323161, 0.2171661, -0.0127777, 0.0032033, -0.0004092, - 0.0001284, -0.0082510, -0.2789670, -0.2479188, 0.3360111, - 0.6086477, 0.2234136, 0.0094148, -0.0005802, 0.0001644, - -0.0060883, 0.1680118, 0.1318742, -0.5862267, -0.4322737, - 0.3903929, 0.9939518, 0.0408103, -0.0198406, 0.0040284, - -0.0018574, 0.0003118, -0.0001464, 0.0017307, 0.1851489, - 0.1931407, 0.2057719, -0.9560905, -0.4433922, 1.1720459, - 0.3598858, 0.0092493, -0.0018751, 0.0020672, 0.0726445, - 0.0662618, -0.1081430, -0.1802547, -0.0888698, 0.3701479, - 0.5737241, 0.2386444, 0.0011494, -0.0793836, -0.0689624, - 0.2977056, 0.2259587, 0.1180749, -1.3257672, 1.1897745, - 0.2430628, 0.0059449, -0.0003658, 0.0001010, -0.0000408, - -0.0007074, -0.0671632, -0.0793745, -0.1015169, 0.4142291, - 0.1641555, -0.5438365, -0.3508431, 0.9098035, 0.3360113, - -0.0008679, 0.0320888, 0.0267751, -0.1172269, -0.0944222, - -0.0790656, 0.6209382, -0.4689246, -0.6005327, 0.8520441, - 0.5216925, 0.0024821, -0.0005842, 0.0001551, -0.0083004, - -0.0071409, 0.0309572, 0.0242500, 0.0235910, -0.1679155, - 0.1202830, 0.1874570, -0.2581941, -0.2551460, 0.5606967, - 0.5601529}, + 0.0192155, -0.0082510, 0.0020672, 0.5523440, -0.2789670, + 0.0726445, 0.4415082, -0.2479188, 0.0662618, 0.0672031, + 0.3360111, -0.1081430, -0.0142263, 0.6086477, -0.1802547, + 0.0056715, 0.2234136, -0.0888698, -0.0013207, 0.0094148, + 0.3701479, 0.0004539, -0.0005802, 0.5737241, -0.0001242, + 0.0001644, 0.2386444}, std::vector{5, 5, 4}, std::vector{5, 5, 0}), SlaterTypeAtomicShell( 3, std::vector{23.482851, 13.966058, 9.123084, 6.021852, 3.920505, 2.515460}, std::vector{4, 4, 4, 4, 4, 4}, - std::vector{ - 0.0563746, 0.9407545, 0.0041240, 0.0022443, -0.0017492, - 0.0013089, -0.0007912, 0.0002976, -0.0002311, 0.0000761, - -0.0000379, 0.0000073, -0.0000035, -0.0088709, -0.7656930, - -0.2512816, -0.0170537, 0.0090132, -0.0025931, 0.0010549, - -0.0002184, 0.0000360, -0.0000145, 0.0192155, 0.5523440, - 0.4415082, 0.0672031, -0.0142263, 0.0056715, -0.0013207, - 0.0004539, -0.0001242, 0.0224768, 0.2342310, 0.4001271, - 0.3529661, 0.1452384, 0.0142784, 0.0179315, -0.3641739, - -0.2476125, 1.1346802, 0.1254240, 0.0085821, -0.0024650, - 0.0000847, -0.0001547, 0.0000671, -0.0000283, 0.0000055, - -0.0000026, -0.0030309, -0.3865866, -0.2747749, -0.1065712, - 1.1323161, 0.2171661, -0.0127777, 0.0032033, -0.0004092, - 0.0001284, -0.0082510, -0.2789670, -0.2479188, 0.3360111, - 0.6086477, 0.2234136, 0.0094148, -0.0005802, 0.0001644, - -0.0060883, 0.1680118, 0.1318742, -0.5862267, -0.4322737, - 0.3903929, 0.9939518, 0.0408103, -0.0198406, 0.0040284, - -0.0018574, 0.0003118, -0.0001464, 0.0017307, 0.1851489, - 0.1931407, 0.2057719, -0.9560905, -0.4433922, 1.1720459, - 0.3598858, 0.0092493, -0.0018751, 0.0020672, 0.0726445, - 0.0662618, -0.1081430, -0.1802547, -0.0888698, 0.3701479, - 0.5737241, 0.2386444, 0.0011494, -0.0793836, -0.0689624, - 0.2977056, 0.2259587, 0.1180749, -1.3257672, 1.1897745, - 0.2430628, 0.0059449, -0.0003658, 0.0001010, -0.0000408, - -0.0007074, -0.0671632, -0.0793745, -0.1015169, 0.4142291, - 0.1641555, -0.5438365, -0.3508431, 0.9098035, 0.3360113, - -0.0008679, 0.0320888, 0.0267751, -0.1172269, -0.0944222, - -0.0790656, 0.6209382, -0.4689246, -0.6005327, 0.8520441, - 0.5216925, 0.0024821, -0.0005842, 0.0001551, -0.0083004, - -0.0071409, 0.0309572, 0.0242500, 0.0235910, -0.1679155, - 0.1202830, 0.1874570, -0.2581941, -0.2551460, 0.5606967, - 0.5601529}, + std::vector{0.0224768, 0.2342310, 0.4001271, 0.3529661, + 0.1452384, 0.0142784}, std::vector{7}, std::vector{7})})}, {75, SlaterTypeAtom( @@ -3101,37 +1454,22 @@ static const std::map k00heavy{ .807746}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .0608749, .9367511, .0034534, .0023651, -.0018646, - .0014001, -.0008264, .0003256, -.0002623, .0000883, - -.0000405, .0000073, -.0000035, .0087133, .7667356, - .2501406, .0167272, -.0086089, .0025370, -.0010798, - .0002179, -.0000341, .0000138, .0154979, .5364331, - .4555213, .0756556, -.0169360, .0064777, -.0014048, - .0004941, -.0001329, .0212201, .2202679, .3761031, - .3647516, .1610614, .0176338, .0192109, -.3665220, - -.2481520, 1.1399561, .1219206, .0074216, -.0019718, - -.0000052, -.0000924, .0000505, -.0000182, .0000034, - -.0000016, -.0029910, -.3877729, -.2774777, -.1104203, - 1.1371397, .2211445, -.0152577, .0035462, -.0004565, - .0001373, -.0066257, -.2724478, -.2581266, .3004991, - .5999957, .2622232, .0120350, -.0011158, .0001970, - -.0064404, .1690527, .1328665, -.5909589, -.4403300, - .4040010, .9915362, .0410669, -.0208435, .0043834, - -.0018423, .0002864, -.0001334, .0016831, .1866740, - .1943937, .2026724, -.9504868, -.4736898, 1.1779038, - .3778104, .0098565, -.0019205, .0017658, .0744329, - .0728879, -.1042631, -.1833925, -.1152684, .3770492, - .5791345, .2292808, .0012762, -.0801299, -.0696831, - .3010568, .2312138, .1045431, -1.3244010, 1.2274202, - .2074168, .0071896, -.0004726, .0001308, -.0000543, - -.0006958, -.0690519, -.0817402, -.1032476, .4231178, - .1743824, -.5488668, -.3813638, .9217272, .3380931, - -.0009445, .0328811, .0274705, -.1203448, -.0980775, - -.0743190, .6301334, -.4796200, -.6433998, .8367429, - .5769620, .0031160, -.0007880, .0001750, -.0084767, - -.0072893, .0316391, .0251350, .0222123, -.1697214, - .1209492, .2037938, -.2580699, -.2655703, .5556794, - .5641748}, + .0608749, .0192109, -.0064404, .0012762, -.0009445, + .0001750, .9367511, -.3665220, .1690527, -.0801299, + .0328811, -.0084767, .0034534, -.2481520, .1328665, + -.0696831, .0274705, -.0072893, .0023651, 1.1399561, + -.5909589, .3010568, -.1203448, .0316391, -.0018646, + .1219206, -.4403300, .2312138, -.0980775, .0251350, + .0014001, .0074216, .4040010, .1045431, -.0743190, + .0222123, -.0008264, -.0019718, .9915362, -1.3244010, + .6301334, -.1697214, .0003256, -.0000052, .0410669, + 1.2274202, -.4796200, .1209492, -.0002623, -.0000924, + -.0208435, .2074168, -.6433998, .2037938, .0000883, + .0000505, .0043834, .0071896, .8367429, -.2580699, + -.0000405, -.0000182, -.0018423, -.0004726, .5769620, + -.2655703, .0000073, .0000034, .0002864, .0001308, + .0031160, .5556794, -.0000035, -.0000016, -.0001334, + -.0000543, -.0007880, .5641748}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -3141,37 +1479,14 @@ static const std::map k00heavy{ 9.729731, 8.070798, 3.490619, 2.324200}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - .0608749, .9367511, .0034534, .0023651, -.0018646, - .0014001, -.0008264, .0003256, -.0002623, .0000883, - -.0000405, .0000073, -.0000035, .0087133, .7667356, - .2501406, .0167272, -.0086089, .0025370, -.0010798, - .0002179, -.0000341, .0000138, .0154979, .5364331, - .4555213, .0756556, -.0169360, .0064777, -.0014048, - .0004941, -.0001329, .0212201, .2202679, .3761031, - .3647516, .1610614, .0176338, .0192109, -.3665220, - -.2481520, 1.1399561, .1219206, .0074216, -.0019718, - -.0000052, -.0000924, .0000505, -.0000182, .0000034, - -.0000016, -.0029910, -.3877729, -.2774777, -.1104203, - 1.1371397, .2211445, -.0152577, .0035462, -.0004565, - .0001373, -.0066257, -.2724478, -.2581266, .3004991, - .5999957, .2622232, .0120350, -.0011158, .0001970, - -.0064404, .1690527, .1328665, -.5909589, -.4403300, - .4040010, .9915362, .0410669, -.0208435, .0043834, - -.0018423, .0002864, -.0001334, .0016831, .1866740, - .1943937, .2026724, -.9504868, -.4736898, 1.1779038, - .3778104, .0098565, -.0019205, .0017658, .0744329, - .0728879, -.1042631, -.1833925, -.1152684, .3770492, - .5791345, .2292808, .0012762, -.0801299, -.0696831, - .3010568, .2312138, .1045431, -1.3244010, 1.2274202, - .2074168, .0071896, -.0004726, .0001308, -.0000543, - -.0006958, -.0690519, -.0817402, -.1032476, .4231178, - .1743824, -.5488668, -.3813638, .9217272, .3380931, - -.0009445, .0328811, .0274705, -.1203448, -.0980775, - -.0743190, .6301334, -.4796200, -.6433998, .8367429, - .5769620, .0031160, -.0007880, .0001750, -.0084767, - -.0072893, .0316391, .0251350, .0222123, -.1697214, - .1209492, .2037938, -.2580699, -.2655703, .5556794, - .5641748}, + .0087133, -.0029910, .0016831, -.0006958, .7667356, + -.3877729, .1866740, -.0690519, .2501406, -.2774777, + .1943937, -.0817402, .0167272, -.1104203, .2026724, + -.1032476, -.0086089, 1.1371397, -.9504868, .4231178, + .0025370, .2211445, -.4736898, .1743824, -.0010798, + -.0152577, 1.1779038, -.5488668, .0002179, .0035462, + .3778104, -.3813638, -.0000341, -.0004565, .0098565, + .9217272, .0000138, .0001373, -.0019205, .3380931}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -3179,76 +1494,21 @@ static const std::map k00heavy{ 9.341177, 6.767067, 4.115949, 2.531393, 1.525586}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector{ - .0608749, .9367511, .0034534, .0023651, -.0018646, - .0014001, -.0008264, .0003256, -.0002623, .0000883, - -.0000405, .0000073, -.0000035, .0087133, .7667356, - .2501406, .0167272, -.0086089, .0025370, -.0010798, - .0002179, -.0000341, .0000138, .0154979, .5364331, - .4555213, .0756556, -.0169360, .0064777, -.0014048, - .0004941, -.0001329, .0212201, .2202679, .3761031, - .3647516, .1610614, .0176338, .0192109, -.3665220, - -.2481520, 1.1399561, .1219206, .0074216, -.0019718, - -.0000052, -.0000924, .0000505, -.0000182, .0000034, - -.0000016, -.0029910, -.3877729, -.2774777, -.1104203, - 1.1371397, .2211445, -.0152577, .0035462, -.0004565, - .0001373, -.0066257, -.2724478, -.2581266, .3004991, - .5999957, .2622232, .0120350, -.0011158, .0001970, - -.0064404, .1690527, .1328665, -.5909589, -.4403300, - .4040010, .9915362, .0410669, -.0208435, .0043834, - -.0018423, .0002864, -.0001334, .0016831, .1866740, - .1943937, .2026724, -.9504868, -.4736898, 1.1779038, - .3778104, .0098565, -.0019205, .0017658, .0744329, - .0728879, -.1042631, -.1833925, -.1152684, .3770492, - .5791345, .2292808, .0012762, -.0801299, -.0696831, - .3010568, .2312138, .1045431, -1.3244010, 1.2274202, - .2074168, .0071896, -.0004726, .0001308, -.0000543, - -.0006958, -.0690519, -.0817402, -.1032476, .4231178, - .1743824, -.5488668, -.3813638, .9217272, .3380931, - -.0009445, .0328811, .0274705, -.1203448, -.0980775, - -.0743190, .6301334, -.4796200, -.6433998, .8367429, - .5769620, .0031160, -.0007880, .0001750, -.0084767, - -.0072893, .0316391, .0251350, .0222123, -.1697214, - .1209492, .2037938, -.2580699, -.2655703, .5556794, - .5641748}, + std::vector{.0154979, -.0066257, .0017658, .5364331, + -.2724478, .0744329, .4555213, -.2581266, + .0728879, .0756556, .3004991, -.1042631, + -.0169360, .5999957, -.1833925, .0064777, + .2622232, -.1152684, -.0014048, .0120350, + .3770492, .0004941, -.0011158, .5791345, + -.0001329, .0001970, .2292808}, std::vector{5, 5, 5}, std::vector{5, 5, 0}), SlaterTypeAtomicShell( 3, std::vector{24.113043, 14.483275, 9.678188, 6.537670, 4.313282, 2.781860}, std::vector{4, 4, 4, 4, 4, 4}, - std::vector{ - .0608749, .9367511, .0034534, .0023651, -.0018646, - .0014001, -.0008264, .0003256, -.0002623, .0000883, - -.0000405, .0000073, -.0000035, .0087133, .7667356, - .2501406, .0167272, -.0086089, .0025370, -.0010798, - .0002179, -.0000341, .0000138, .0154979, .5364331, - .4555213, .0756556, -.0169360, .0064777, -.0014048, - .0004941, -.0001329, .0212201, .2202679, .3761031, - .3647516, .1610614, .0176338, .0192109, -.3665220, - -.2481520, 1.1399561, .1219206, .0074216, -.0019718, - -.0000052, -.0000924, .0000505, -.0000182, .0000034, - -.0000016, -.0029910, -.3877729, -.2774777, -.1104203, - 1.1371397, .2211445, -.0152577, .0035462, -.0004565, - .0001373, -.0066257, -.2724478, -.2581266, .3004991, - .5999957, .2622232, .0120350, -.0011158, .0001970, - -.0064404, .1690527, .1328665, -.5909589, -.4403300, - .4040010, .9915362, .0410669, -.0208435, .0043834, - -.0018423, .0002864, -.0001334, .0016831, .1866740, - .1943937, .2026724, -.9504868, -.4736898, 1.1779038, - .3778104, .0098565, -.0019205, .0017658, .0744329, - .0728879, -.1042631, -.1833925, -.1152684, .3770492, - .5791345, .2292808, .0012762, -.0801299, -.0696831, - .3010568, .2312138, .1045431, -1.3244010, 1.2274202, - .2074168, .0071896, -.0004726, .0001308, -.0000543, - -.0006958, -.0690519, -.0817402, -.1032476, .4231178, - .1743824, -.5488668, -.3813638, .9217272, .3380931, - -.0009445, .0328811, .0274705, -.1203448, -.0980775, - -.0743190, .6301334, -.4796200, -.6433998, .8367429, - .5769620, .0031160, -.0007880, .0001750, -.0084767, - -.0072893, .0316391, .0251350, .0222123, -.1697214, - .1209492, .2037938, -.2580699, -.2655703, .5556794, - .5641748}, + std::vector{.0212201, .2202679, .3761031, .3647516, + .1610614, .0176338}, std::vector{7}, std::vector{7})})}, {76, SlaterTypeAtom( @@ -3270,37 +1530,22 @@ static const std::map k00heavy{ .828961}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .0560322, .9411707, .0040197, .0022058, -.0017615, - .0013422, -.0008061, .0003351, -.0002764, .0000907, - -.0000397, .0000069, -.0000033, .0085965, .7673270, - .2493593, .0166413, -.0083861, .0025608, -.0011390, - .0002232, -.0000330, .0000136, .0147734, .5332993, - .4571810, .0779981, -.0174478, .0066873, -.0014442, - .0004824, -.0001297, .0213856, .2266958, .3843619, - .3600703, .1479496, .0132543, .0182442, -.3649413, - -.2485958, 1.1423518, .1183385, .0080215, -.0022939, - .0000781, -.0001594, .0000716, -.0000260, .0000047, - -.0000022, -.0029679, -.3887157, -.2799362, -.1137471, - 1.1411105, .2254400, -.0181768, .0039013, -.0005007, - .0001449, -.0063355, -.2727412, -.2619103, .2909107, - .6086471, .2626230, .0118827, -.0008396, .0002420, - -.0061114, .1687129, .1329852, -.5923818, -.4409395, - .4082128, .9886494, .0431779, -.0230068, .0047499, - -.0019029, .0002848, -.0001303, .0016421, .1881006, - .1951698, .1984445, -.9426703, -.5088358, 1.1866300, - .3972597, .0104369, -.0019585, .0017451, .0774501, - .0768707, -.1055065, -.1940807, -.1257365, .4032371, - .5725606, .2204363, .0013047, -.0804974, -.0697031, - .3022726, .2342012, .1060591, -1.3352689, 1.2510503, - .1858637, .0092924, -.0008707, .0001859, -.0000771, - -.0006856, -.0709106, -.0837720, -.1039109, .4298548, - .1874653, -.5547657, -.4125104, .9402133, .3331557, - -.0009591, .0334977, .0278678, -.1225459, -.1010020, - -.0764847, .6450788, -.4725326, -.6945430, .8479381, - .5964143, .0033887, -.0008317, .0001916, -.0086843, - -.0074008, .0322926, .0260813, .0227584, -.1742512, - .1166296, .2249225, -.2687433, -.2689985, .5538469, - .5677691}, + .0560322, .0182442, -.0061114, .0013047, -.0009591, + .0001916, .9411707, -.3649413, .1687129, -.0804974, + .0334977, -.0086843, .0040197, -.2485958, .1329852, + -.0697031, .0278678, -.0074008, .0022058, 1.1423518, + -.5923818, .3022726, -.1225459, .0322926, -.0017615, + .1183385, -.4409395, .2342012, -.1010020, .0260813, + .0013422, .0080215, .4082128, .1060591, -.0764847, + .0227584, -.0008061, -.0022939, .9886494, -1.3352689, + .6450788, -.1742512, .0003351, .0000781, .0431779, + 1.2510503, -.4725326, .1166296, -.0002764, -.0001594, + -.0230068, .1858637, -.6945430, .2249225, .0000907, + .0000716, .0047499, .0092924, .8479381, -.2687433, + -.0000397, -.0000260, -.0019029, -.0008707, .5964143, + -.2689985, .0000069, .0000047, .0002848, .0001859, + .0033887, .5538469, -.0000033, -.0000022, -.0001303, + -.0000771, -.0008317, .5677691}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -3310,37 +1555,14 @@ static const std::map k00heavy{ 10.007660, 8.311499, 3.613318, 2.404538}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - .0560322, .9411707, .0040197, .0022058, -.0017615, - .0013422, -.0008061, .0003351, -.0002764, .0000907, - -.0000397, .0000069, -.0000033, .0085965, .7673270, - .2493593, .0166413, -.0083861, .0025608, -.0011390, - .0002232, -.0000330, .0000136, .0147734, .5332993, - .4571810, .0779981, -.0174478, .0066873, -.0014442, - .0004824, -.0001297, .0213856, .2266958, .3843619, - .3600703, .1479496, .0132543, .0182442, -.3649413, - -.2485958, 1.1423518, .1183385, .0080215, -.0022939, - .0000781, -.0001594, .0000716, -.0000260, .0000047, - -.0000022, -.0029679, -.3887157, -.2799362, -.1137471, - 1.1411105, .2254400, -.0181768, .0039013, -.0005007, - .0001449, -.0063355, -.2727412, -.2619103, .2909107, - .6086471, .2626230, .0118827, -.0008396, .0002420, - -.0061114, .1687129, .1329852, -.5923818, -.4409395, - .4082128, .9886494, .0431779, -.0230068, .0047499, - -.0019029, .0002848, -.0001303, .0016421, .1881006, - .1951698, .1984445, -.9426703, -.5088358, 1.1866300, - .3972597, .0104369, -.0019585, .0017451, .0774501, - .0768707, -.1055065, -.1940807, -.1257365, .4032371, - .5725606, .2204363, .0013047, -.0804974, -.0697031, - .3022726, .2342012, .1060591, -1.3352689, 1.2510503, - .1858637, .0092924, -.0008707, .0001859, -.0000771, - -.0006856, -.0709106, -.0837720, -.1039109, .4298548, - .1874653, -.5547657, -.4125104, .9402133, .3331557, - -.0009591, .0334977, .0278678, -.1225459, -.1010020, - -.0764847, .6450788, -.4725326, -.6945430, .8479381, - .5964143, .0033887, -.0008317, .0001916, -.0086843, - -.0074008, .0322926, .0260813, .0227584, -.1742512, - .1166296, .2249225, -.2687433, -.2689985, .5538469, - .5677691}, + .0085965, -.0029679, .0016421, -.0006856, .7673270, + -.3887157, .1881006, -.0709106, .2493593, -.2799362, + .1951698, -.0837720, .0166413, -.1137471, .1984445, + -.1039109, -.0083861, 1.1411105, -.9426703, .4298548, + .0025608, .2254400, -.5088358, .1874653, -.0011390, + -.0181768, 1.1866300, -.5547657, .0002232, .0039013, + .3972597, -.4125104, -.0000330, -.0005007, .0104369, + .9402133, .0000136, .0001449, -.0019585, .3331557}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -3348,76 +1570,21 @@ static const std::map k00heavy{ 9.576954, 6.964384, 4.270338, 2.617713, 1.568701}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector{ - .0560322, .9411707, .0040197, .0022058, -.0017615, - .0013422, -.0008061, .0003351, -.0002764, .0000907, - -.0000397, .0000069, -.0000033, .0085965, .7673270, - .2493593, .0166413, -.0083861, .0025608, -.0011390, - .0002232, -.0000330, .0000136, .0147734, .5332993, - .4571810, .0779981, -.0174478, .0066873, -.0014442, - .0004824, -.0001297, .0213856, .2266958, .3843619, - .3600703, .1479496, .0132543, .0182442, -.3649413, - -.2485958, 1.1423518, .1183385, .0080215, -.0022939, - .0000781, -.0001594, .0000716, -.0000260, .0000047, - -.0000022, -.0029679, -.3887157, -.2799362, -.1137471, - 1.1411105, .2254400, -.0181768, .0039013, -.0005007, - .0001449, -.0063355, -.2727412, -.2619103, .2909107, - .6086471, .2626230, .0118827, -.0008396, .0002420, - -.0061114, .1687129, .1329852, -.5923818, -.4409395, - .4082128, .9886494, .0431779, -.0230068, .0047499, - -.0019029, .0002848, -.0001303, .0016421, .1881006, - .1951698, .1984445, -.9426703, -.5088358, 1.1866300, - .3972597, .0104369, -.0019585, .0017451, .0774501, - .0768707, -.1055065, -.1940807, -.1257365, .4032371, - .5725606, .2204363, .0013047, -.0804974, -.0697031, - .3022726, .2342012, .1060591, -1.3352689, 1.2510503, - .1858637, .0092924, -.0008707, .0001859, -.0000771, - -.0006856, -.0709106, -.0837720, -.1039109, .4298548, - .1874653, -.5547657, -.4125104, .9402133, .3331557, - -.0009591, .0334977, .0278678, -.1225459, -.1010020, - -.0764847, .6450788, -.4725326, -.6945430, .8479381, - .5964143, .0033887, -.0008317, .0001916, -.0086843, - -.0074008, .0322926, .0260813, .0227584, -.1742512, - .1166296, .2249225, -.2687433, -.2689985, .5538469, - .5677691}, + std::vector{.0147734, -.0063355, .0017451, .5332993, + -.2727412, .0774501, .4571810, -.2619103, + .0768707, .0779981, .2909107, -.1055065, + -.0174478, .6086471, -.1940807, .0066873, + .2626230, -.1257365, -.0014442, .0118827, + .4032371, .0004824, -.0008396, .5725606, + -.0001297, .0002420, .2204363}, std::vector{5, 5, 5}, std::vector{5, 5, 1}), SlaterTypeAtomicShell( 3, std::vector{24.530200, 14.751454, 9.837503, 6.692180, 4.453285, 2.851061}, std::vector{4, 4, 4, 4, 4, 4}, - std::vector{ - .0560322, .9411707, .0040197, .0022058, -.0017615, - .0013422, -.0008061, .0003351, -.0002764, .0000907, - -.0000397, .0000069, -.0000033, .0085965, .7673270, - .2493593, .0166413, -.0083861, .0025608, -.0011390, - .0002232, -.0000330, .0000136, .0147734, .5332993, - .4571810, .0779981, -.0174478, .0066873, -.0014442, - .0004824, -.0001297, .0213856, .2266958, .3843619, - .3600703, .1479496, .0132543, .0182442, -.3649413, - -.2485958, 1.1423518, .1183385, .0080215, -.0022939, - .0000781, -.0001594, .0000716, -.0000260, .0000047, - -.0000022, -.0029679, -.3887157, -.2799362, -.1137471, - 1.1411105, .2254400, -.0181768, .0039013, -.0005007, - .0001449, -.0063355, -.2727412, -.2619103, .2909107, - .6086471, .2626230, .0118827, -.0008396, .0002420, - -.0061114, .1687129, .1329852, -.5923818, -.4409395, - .4082128, .9886494, .0431779, -.0230068, .0047499, - -.0019029, .0002848, -.0001303, .0016421, .1881006, - .1951698, .1984445, -.9426703, -.5088358, 1.1866300, - .3972597, .0104369, -.0019585, .0017451, .0774501, - .0768707, -.1055065, -.1940807, -.1257365, .4032371, - .5725606, .2204363, .0013047, -.0804974, -.0697031, - .3022726, .2342012, .1060591, -1.3352689, 1.2510503, - .1858637, .0092924, -.0008707, .0001859, -.0000771, - -.0006856, -.0709106, -.0837720, -.1039109, .4298548, - .1874653, -.5547657, -.4125104, .9402133, .3331557, - -.0009591, .0334977, .0278678, -.1225459, -.1010020, - -.0764847, .6450788, -.4725326, -.6945430, .8479381, - .5964143, .0033887, -.0008317, .0001916, -.0086843, - -.0074008, .0322926, .0260813, .0227584, -.1742512, - .1166296, .2249225, -.2687433, -.2689985, .5538469, - .5677691}, + std::vector{.0213856, .2266958, .3843619, .3600703, + .1479496, .0132543}, std::vector{7}, std::vector{7})})}, {77, SlaterTypeAtom( @@ -3439,37 +1606,22 @@ static const std::map k00heavy{ 0.847928}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0575478, 0.9398472, 0.0037623, 0.0022281, -0.0017968, - 0.0013880, -0.0008335, 0.0003797, -0.0003174, 0.0000943, - -0.0000405, 0.0000069, -0.0000032, 0.0081514, 0.7648176, - 0.2521346, 0.0164528, -0.0077627, 0.0025114, -0.0012187, - 0.0002196, -0.0000299, 0.0000125, 0.0138156, 0.5303204, - 0.4595620, 0.0795686, -0.0178901, 0.0071068, -0.0016453, - 0.0005016, -0.0001317, 0.0221288, 0.2421892, 0.4144238, - 0.3445352, 0.1168838, 0.0071534, 0.0188356, -0.3660565, - -0.2491259, 1.1461907, 0.1154383, 0.0074219, -0.0020932, - 0.0000516, -0.0001412, 0.0000634, -0.0000219, 0.0000038, - -0.0000018, -0.0028196, -0.3879687, -0.2802834, -0.1084036, - 1.1435486, 0.2224297, -0.0246838, 0.0045298, -0.0005710, - 0.0001600, -0.0059367, -0.2730441, -0.2660764, 0.2879990, - 0.6260528, 0.2484066, 0.0110728, -0.0003291, 0.0002058, - -0.0062462, 0.1692949, 0.1337239, -0.5958096, -0.4463345, - 0.4224641, 0.9817089, 0.0456034, -0.0253761, 0.0046183, - -0.0018146, 0.0002607, -0.0001175, 0.0015418, 0.1886968, - 0.1941492, 0.1892031, -0.9405451, -0.5539556, 1.2171566, - 0.4181399, 0.0110103, -0.0019747, 0.0016946, 0.0802993, - 0.0810360, -0.1091198, -0.2059996, -0.1372111, 0.4154586, - 0.5746340, 0.2194030, 0.0014064, -0.0811286, -0.0702059, - 0.3048080, 0.2390473, 0.0973735, -1.3393999, 1.2621349, - 0.1770200, 0.0124722, -0.0015888, 0.0002723, -0.0001132, - -0.0006495, -0.0723548, -0.0845182, -0.1010856, 0.4359814, - 0.2049897, -0.5678673, -0.4443678, 0.9524221, 0.3342233, - -0.0010843, 0.0342940, 0.0283241, -0.1249572, -0.1051792, - -0.0719112, 0.6537300, -0.4328908, -0.7636726, 0.8523744, - 0.6094617, 0.0037408, -0.0009311, 0.0002313, -0.0088831, - -0.0074879, 0.0328172, 0.0271978, 0.0213428, -0.1760109, - 0.1012082, 0.2503733, -0.2752393, -0.2685050, 0.5479532, - 0.5742112}, + 0.0575478, 0.0188356, -0.0062462, 0.0014064, -0.0010843, + 0.0002313, 0.9398472, -0.3660565, 0.1692949, -0.0811286, + 0.0342940, -0.0088831, 0.0037623, -0.2491259, 0.1337239, + -0.0702059, 0.0283241, -0.0074879, 0.0022281, 1.1461907, + -0.5958096, 0.3048080, -0.1249572, 0.0328172, -0.0017968, + 0.1154383, -0.4463345, 0.2390473, -0.1051792, 0.0271978, + 0.0013880, 0.0074219, 0.4224641, 0.0973735, -0.0719112, + 0.0213428, -0.0008335, -0.0020932, 0.9817089, -1.3393999, + 0.6537300, -0.1760109, 0.0003797, 0.0000516, 0.0456034, + 1.2621349, -0.4328908, 0.1012082, -0.0003174, -0.0001412, + -0.0253761, 0.1770200, -0.7636726, 0.2503733, 0.0000943, + 0.0000634, 0.0046183, 0.0124722, 0.8523744, -0.2752393, + -0.0000405, -0.0000219, -0.0018146, -0.0015888, 0.6094617, + -0.2685050, 0.0000069, 0.0000038, 0.0002607, 0.0002723, + 0.0037408, 0.5479532, -0.0000032, -0.0000018, -0.0001175, + -0.0001132, -0.0009311, 0.5742112}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -3479,37 +1631,14 @@ static const std::map k00heavy{ 3.740117, 2.489419}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - 0.0575478, 0.9398472, 0.0037623, 0.0022281, -0.0017968, - 0.0013880, -0.0008335, 0.0003797, -0.0003174, 0.0000943, - -0.0000405, 0.0000069, -0.0000032, 0.0081514, 0.7648176, - 0.2521346, 0.0164528, -0.0077627, 0.0025114, -0.0012187, - 0.0002196, -0.0000299, 0.0000125, 0.0138156, 0.5303204, - 0.4595620, 0.0795686, -0.0178901, 0.0071068, -0.0016453, - 0.0005016, -0.0001317, 0.0221288, 0.2421892, 0.4144238, - 0.3445352, 0.1168838, 0.0071534, 0.0188356, -0.3660565, - -0.2491259, 1.1461907, 0.1154383, 0.0074219, -0.0020932, - 0.0000516, -0.0001412, 0.0000634, -0.0000219, 0.0000038, - -0.0000018, -0.0028196, -0.3879687, -0.2802834, -0.1084036, - 1.1435486, 0.2224297, -0.0246838, 0.0045298, -0.0005710, - 0.0001600, -0.0059367, -0.2730441, -0.2660764, 0.2879990, - 0.6260528, 0.2484066, 0.0110728, -0.0003291, 0.0002058, - -0.0062462, 0.1692949, 0.1337239, -0.5958096, -0.4463345, - 0.4224641, 0.9817089, 0.0456034, -0.0253761, 0.0046183, - -0.0018146, 0.0002607, -0.0001175, 0.0015418, 0.1886968, - 0.1941492, 0.1892031, -0.9405451, -0.5539556, 1.2171566, - 0.4181399, 0.0110103, -0.0019747, 0.0016946, 0.0802993, - 0.0810360, -0.1091198, -0.2059996, -0.1372111, 0.4154586, - 0.5746340, 0.2194030, 0.0014064, -0.0811286, -0.0702059, - 0.3048080, 0.2390473, 0.0973735, -1.3393999, 1.2621349, - 0.1770200, 0.0124722, -0.0015888, 0.0002723, -0.0001132, - -0.0006495, -0.0723548, -0.0845182, -0.1010856, 0.4359814, - 0.2049897, -0.5678673, -0.4443678, 0.9524221, 0.3342233, - -0.0010843, 0.0342940, 0.0283241, -0.1249572, -0.1051792, - -0.0719112, 0.6537300, -0.4328908, -0.7636726, 0.8523744, - 0.6094617, 0.0037408, -0.0009311, 0.0002313, -0.0088831, - -0.0074879, 0.0328172, 0.0271978, 0.0213428, -0.1760109, - 0.1012082, 0.2503733, -0.2752393, -0.2685050, 0.5479532, - 0.5742112}, + 0.0081514, -0.0028196, 0.0015418, -0.0006495, 0.7648176, + -0.3879687, 0.1886968, -0.0723548, 0.2521346, -0.2802834, + 0.1941492, -0.0845182, 0.0164528, -0.1084036, 0.1892031, + -0.1010856, -0.0077627, 1.1435486, -0.9405451, 0.4359814, + 0.0025114, 0.2224297, -0.5539556, 0.2049897, -0.0012187, + -0.0246838, 1.2171566, -0.5678673, 0.0002196, 0.0045298, + 0.4181399, -0.4443678, -0.0000299, -0.0005710, 0.0110103, + 0.9524221, 0.0000125, 0.0001600, -0.0019747, 0.3342233}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -3518,75 +1647,20 @@ static const std::map k00heavy{ 1.639544}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - 0.0575478, 0.9398472, 0.0037623, 0.0022281, -0.0017968, - 0.0013880, -0.0008335, 0.0003797, -0.0003174, 0.0000943, - -0.0000405, 0.0000069, -0.0000032, 0.0081514, 0.7648176, - 0.2521346, 0.0164528, -0.0077627, 0.0025114, -0.0012187, - 0.0002196, -0.0000299, 0.0000125, 0.0138156, 0.5303204, - 0.4595620, 0.0795686, -0.0178901, 0.0071068, -0.0016453, - 0.0005016, -0.0001317, 0.0221288, 0.2421892, 0.4144238, - 0.3445352, 0.1168838, 0.0071534, 0.0188356, -0.3660565, - -0.2491259, 1.1461907, 0.1154383, 0.0074219, -0.0020932, - 0.0000516, -0.0001412, 0.0000634, -0.0000219, 0.0000038, - -0.0000018, -0.0028196, -0.3879687, -0.2802834, -0.1084036, - 1.1435486, 0.2224297, -0.0246838, 0.0045298, -0.0005710, - 0.0001600, -0.0059367, -0.2730441, -0.2660764, 0.2879990, - 0.6260528, 0.2484066, 0.0110728, -0.0003291, 0.0002058, - -0.0062462, 0.1692949, 0.1337239, -0.5958096, -0.4463345, - 0.4224641, 0.9817089, 0.0456034, -0.0253761, 0.0046183, - -0.0018146, 0.0002607, -0.0001175, 0.0015418, 0.1886968, - 0.1941492, 0.1892031, -0.9405451, -0.5539556, 1.2171566, - 0.4181399, 0.0110103, -0.0019747, 0.0016946, 0.0802993, - 0.0810360, -0.1091198, -0.2059996, -0.1372111, 0.4154586, - 0.5746340, 0.2194030, 0.0014064, -0.0811286, -0.0702059, - 0.3048080, 0.2390473, 0.0973735, -1.3393999, 1.2621349, - 0.1770200, 0.0124722, -0.0015888, 0.0002723, -0.0001132, - -0.0006495, -0.0723548, -0.0845182, -0.1010856, 0.4359814, - 0.2049897, -0.5678673, -0.4443678, 0.9524221, 0.3342233, - -0.0010843, 0.0342940, 0.0283241, -0.1249572, -0.1051792, - -0.0719112, 0.6537300, -0.4328908, -0.7636726, 0.8523744, - 0.6094617, 0.0037408, -0.0009311, 0.0002313, -0.0088831, - -0.0074879, 0.0328172, 0.0271978, 0.0213428, -0.1760109, - 0.1012082, 0.2503733, -0.2752393, -0.2685050, 0.5479532, - 0.5742112}, + 0.0138156, -0.0059367, 0.0016946, 0.5303204, -0.2730441, + 0.0802993, 0.4595620, -0.2660764, 0.0810360, 0.0795686, + 0.2879990, -0.1091198, -0.0178901, 0.6260528, -0.2059996, + 0.0071068, 0.2484066, -0.1372111, -0.0016453, 0.0110728, + 0.4154586, 0.0005016, -0.0003291, 0.5746340, -0.0001317, + 0.0002058, 0.2194030}, std::vector{5, 5, 5}, std::vector{5, 5, 2}), SlaterTypeAtomicShell( 3, std::vector{24.853136, 14.911967, 9.790906, 6.623491, 4.425274, 2.775013}, std::vector{4, 4, 4, 4, 4, 4}, - std::vector{ - 0.0575478, 0.9398472, 0.0037623, 0.0022281, -0.0017968, - 0.0013880, -0.0008335, 0.0003797, -0.0003174, 0.0000943, - -0.0000405, 0.0000069, -0.0000032, 0.0081514, 0.7648176, - 0.2521346, 0.0164528, -0.0077627, 0.0025114, -0.0012187, - 0.0002196, -0.0000299, 0.0000125, 0.0138156, 0.5303204, - 0.4595620, 0.0795686, -0.0178901, 0.0071068, -0.0016453, - 0.0005016, -0.0001317, 0.0221288, 0.2421892, 0.4144238, - 0.3445352, 0.1168838, 0.0071534, 0.0188356, -0.3660565, - -0.2491259, 1.1461907, 0.1154383, 0.0074219, -0.0020932, - 0.0000516, -0.0001412, 0.0000634, -0.0000219, 0.0000038, - -0.0000018, -0.0028196, -0.3879687, -0.2802834, -0.1084036, - 1.1435486, 0.2224297, -0.0246838, 0.0045298, -0.0005710, - 0.0001600, -0.0059367, -0.2730441, -0.2660764, 0.2879990, - 0.6260528, 0.2484066, 0.0110728, -0.0003291, 0.0002058, - -0.0062462, 0.1692949, 0.1337239, -0.5958096, -0.4463345, - 0.4224641, 0.9817089, 0.0456034, -0.0253761, 0.0046183, - -0.0018146, 0.0002607, -0.0001175, 0.0015418, 0.1886968, - 0.1941492, 0.1892031, -0.9405451, -0.5539556, 1.2171566, - 0.4181399, 0.0110103, -0.0019747, 0.0016946, 0.0802993, - 0.0810360, -0.1091198, -0.2059996, -0.1372111, 0.4154586, - 0.5746340, 0.2194030, 0.0014064, -0.0811286, -0.0702059, - 0.3048080, 0.2390473, 0.0973735, -1.3393999, 1.2621349, - 0.1770200, 0.0124722, -0.0015888, 0.0002723, -0.0001132, - -0.0006495, -0.0723548, -0.0845182, -0.1010856, 0.4359814, - 0.2049897, -0.5678673, -0.4443678, 0.9524221, 0.3342233, - -0.0010843, 0.0342940, 0.0283241, -0.1249572, -0.1051792, - -0.0719112, 0.6537300, -0.4328908, -0.7636726, 0.8523744, - 0.6094617, 0.0037408, -0.0009311, 0.0002313, -0.0088831, - -0.0074879, 0.0328172, 0.0271978, 0.0213428, -0.1760109, - 0.1012082, 0.2503733, -0.2752393, -0.2685050, 0.5479532, - 0.5742112}, + std::vector{0.0221288, 0.2421892, 0.4144238, 0.3445352, + 0.1168838, 0.0071534}, std::vector{7}, std::vector{7})})}, {78, SlaterTypeAtom( @@ -3608,37 +1682,22 @@ static const std::map k00heavy{ 0.814405}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0564219, 0.9409199, 0.0038348, 0.0021731, -0.0017725, - 0.0013857, -0.0008341, 0.0004007, -0.0003332, 0.0000854, - -0.0000346, 0.0000060, -0.0000027, 0.0080028, 0.7649351, - 0.2518587, 0.0164634, -0.0075913, 0.0025906, -0.0013155, - 0.0002246, -0.0000282, 0.0000120, 0.0132242, 0.5249554, - 0.4609842, 0.0839452, -0.0173010, 0.0063002, -0.0012098, - 0.0003620, -0.0001024, 0.0216615, 0.2402114, 0.4073683, - 0.3475160, 0.1182301, 0.0072572, 0.0188347, -0.3661319, - -0.2497546, 1.1499398, 0.1121623, 0.0068843, -0.0019294, - 0.0000168, -0.0001112, 0.0000508, -0.0000154, 0.0000028, - -0.0000012, -0.0027812, -0.3886250, -0.2828016, -0.1118545, - 1.1462945, 0.2295579, -0.0293458, 0.0049111, -0.0006004, - 0.0001504, -0.0057286, -0.2719710, -0.2701972, 0.2564342, - 0.6251140, 0.2788872, 0.0119996, -0.0002754, 0.0004127, - -0.0061649, 0.1694500, 0.1344304, -0.5990768, -0.4515767, - 0.4440276, 0.9679411, 0.0461103, -0.0260532, 0.0039709, - -0.0014705, 0.0002134, -0.0000959, 0.0014955, 0.1899808, - 0.1947511, 0.1846430, -0.9299511, -0.6060208, 1.2340786, - 0.4443816, 0.0116953, -0.0017708, 0.0016021, 0.0798355, - 0.0817939, -0.0964965, -0.2107496, -0.1374803, 0.4537196, - 0.5480134, 0.2178775, 0.0015119, -0.0816891, -0.0705321, - 0.3069318, 0.2450292, 0.0824652, -1.3398353, 1.2784192, - 0.1657517, 0.0138817, -0.0016521, 0.0002897, -0.0001312, - -0.0006284, -0.0734491, -0.0855462, -0.1001655, 0.4365823, - 0.2217194, -0.5672633, -0.4753283, 0.9420593, 0.3567214, - -0.0011155, 0.0347209, 0.0286654, -0.1266740, -0.1085978, - -0.0658450, 0.6587665, -0.4004553, -0.8189454, 0.9091481, - 0.5691530, 0.0036314, -0.0011112, 0.0003141, -0.0082844, - -0.0066957, 0.0297998, 0.0262673, 0.0156943, -0.1581776, - 0.0730283, 0.2559009, -0.2880679, -0.1989232, 0.4686110, - 0.6365237}, + 0.0564219, 0.0188347, -0.0061649, 0.0015119, -0.0011155, + 0.0003141, 0.9409199, -0.3661319, 0.1694500, -0.0816891, + 0.0347209, -0.0082844, 0.0038348, -0.2497546, 0.1344304, + -0.0705321, 0.0286654, -0.0066957, 0.0021731, 1.1499398, + -0.5990768, 0.3069318, -0.1266740, 0.0297998, -0.0017725, + 0.1121623, -0.4515767, 0.2450292, -0.1085978, 0.0262673, + 0.0013857, 0.0068843, 0.4440276, 0.0824652, -0.0658450, + 0.0156943, -0.0008341, -0.0019294, 0.9679411, -1.3398353, + 0.6587665, -0.1581776, 0.0004007, 0.0000168, 0.0461103, + 1.2784192, -0.4004553, 0.0730283, -0.0003332, -0.0001112, + -0.0260532, 0.1657517, -0.8189454, 0.2559009, 0.0000854, + 0.0000508, 0.0039709, 0.0138817, 0.9091481, -0.2880679, + -0.0000346, -0.0000154, -0.0014705, -0.0016521, 0.5691530, + -0.1989232, 0.0000060, 0.0000028, 0.0002134, 0.0002897, + 0.0036314, 0.4686110, -0.0000027, -0.0000012, -0.0000959, + -0.0001312, -0.0011112, 0.6365237}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -3648,37 +1707,14 @@ static const std::map k00heavy{ 3.881013, 2.545074}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - 0.0564219, 0.9409199, 0.0038348, 0.0021731, -0.0017725, - 0.0013857, -0.0008341, 0.0004007, -0.0003332, 0.0000854, - -0.0000346, 0.0000060, -0.0000027, 0.0080028, 0.7649351, - 0.2518587, 0.0164634, -0.0075913, 0.0025906, -0.0013155, - 0.0002246, -0.0000282, 0.0000120, 0.0132242, 0.5249554, - 0.4609842, 0.0839452, -0.0173010, 0.0063002, -0.0012098, - 0.0003620, -0.0001024, 0.0216615, 0.2402114, 0.4073683, - 0.3475160, 0.1182301, 0.0072572, 0.0188347, -0.3661319, - -0.2497546, 1.1499398, 0.1121623, 0.0068843, -0.0019294, - 0.0000168, -0.0001112, 0.0000508, -0.0000154, 0.0000028, - -0.0000012, -0.0027812, -0.3886250, -0.2828016, -0.1118545, - 1.1462945, 0.2295579, -0.0293458, 0.0049111, -0.0006004, - 0.0001504, -0.0057286, -0.2719710, -0.2701972, 0.2564342, - 0.6251140, 0.2788872, 0.0119996, -0.0002754, 0.0004127, - -0.0061649, 0.1694500, 0.1344304, -0.5990768, -0.4515767, - 0.4440276, 0.9679411, 0.0461103, -0.0260532, 0.0039709, - -0.0014705, 0.0002134, -0.0000959, 0.0014955, 0.1899808, - 0.1947511, 0.1846430, -0.9299511, -0.6060208, 1.2340786, - 0.4443816, 0.0116953, -0.0017708, 0.0016021, 0.0798355, - 0.0817939, -0.0964965, -0.2107496, -0.1374803, 0.4537196, - 0.5480134, 0.2178775, 0.0015119, -0.0816891, -0.0705321, - 0.3069318, 0.2450292, 0.0824652, -1.3398353, 1.2784192, - 0.1657517, 0.0138817, -0.0016521, 0.0002897, -0.0001312, - -0.0006284, -0.0734491, -0.0855462, -0.1001655, 0.4365823, - 0.2217194, -0.5672633, -0.4753283, 0.9420593, 0.3567214, - -0.0011155, 0.0347209, 0.0286654, -0.1266740, -0.1085978, - -0.0658450, 0.6587665, -0.4004553, -0.8189454, 0.9091481, - 0.5691530, 0.0036314, -0.0011112, 0.0003141, -0.0082844, - -0.0066957, 0.0297998, 0.0262673, 0.0156943, -0.1581776, - 0.0730283, 0.2559009, -0.2880679, -0.1989232, 0.4686110, - 0.6365237}, + 0.0080028, -0.0027812, 0.0014955, -0.0006284, 0.7649351, + -0.3886250, 0.1899808, -0.0734491, 0.2518587, -0.2828016, + 0.1947511, -0.0855462, 0.0164634, -0.1118545, 0.1846430, + -0.1001655, -0.0075913, 1.1462945, -0.9299511, 0.4365823, + 0.0025906, 0.2295579, -0.6060208, 0.2217194, -0.0013155, + -0.0293458, 1.2340786, -0.5672633, 0.0002246, 0.0049111, + 0.4443816, -0.4753283, -0.0000282, -0.0006004, 0.0116953, + 0.9420593, 0.0000120, 0.0001504, -0.0017708, 0.3567214}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -3687,75 +1723,20 @@ static const std::map k00heavy{ 1.553534}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - 0.0564219, 0.9409199, 0.0038348, 0.0021731, -0.0017725, - 0.0013857, -0.0008341, 0.0004007, -0.0003332, 0.0000854, - -0.0000346, 0.0000060, -0.0000027, 0.0080028, 0.7649351, - 0.2518587, 0.0164634, -0.0075913, 0.0025906, -0.0013155, - 0.0002246, -0.0000282, 0.0000120, 0.0132242, 0.5249554, - 0.4609842, 0.0839452, -0.0173010, 0.0063002, -0.0012098, - 0.0003620, -0.0001024, 0.0216615, 0.2402114, 0.4073683, - 0.3475160, 0.1182301, 0.0072572, 0.0188347, -0.3661319, - -0.2497546, 1.1499398, 0.1121623, 0.0068843, -0.0019294, - 0.0000168, -0.0001112, 0.0000508, -0.0000154, 0.0000028, - -0.0000012, -0.0027812, -0.3886250, -0.2828016, -0.1118545, - 1.1462945, 0.2295579, -0.0293458, 0.0049111, -0.0006004, - 0.0001504, -0.0057286, -0.2719710, -0.2701972, 0.2564342, - 0.6251140, 0.2788872, 0.0119996, -0.0002754, 0.0004127, - -0.0061649, 0.1694500, 0.1344304, -0.5990768, -0.4515767, - 0.4440276, 0.9679411, 0.0461103, -0.0260532, 0.0039709, - -0.0014705, 0.0002134, -0.0000959, 0.0014955, 0.1899808, - 0.1947511, 0.1846430, -0.9299511, -0.6060208, 1.2340786, - 0.4443816, 0.0116953, -0.0017708, 0.0016021, 0.0798355, - 0.0817939, -0.0964965, -0.2107496, -0.1374803, 0.4537196, - 0.5480134, 0.2178775, 0.0015119, -0.0816891, -0.0705321, - 0.3069318, 0.2450292, 0.0824652, -1.3398353, 1.2784192, - 0.1657517, 0.0138817, -0.0016521, 0.0002897, -0.0001312, - -0.0006284, -0.0734491, -0.0855462, -0.1001655, 0.4365823, - 0.2217194, -0.5672633, -0.4753283, 0.9420593, 0.3567214, - -0.0011155, 0.0347209, 0.0286654, -0.1266740, -0.1085978, - -0.0658450, 0.6587665, -0.4004553, -0.8189454, 0.9091481, - 0.5691530, 0.0036314, -0.0011112, 0.0003141, -0.0082844, - -0.0066957, 0.0297998, 0.0262673, 0.0156943, -0.1581776, - 0.0730283, 0.2559009, -0.2880679, -0.1989232, 0.4686110, - 0.6365237}, + 0.0132242, -0.0057286, 0.0016021, 0.5249554, -0.2719710, + 0.0798355, 0.4609842, -0.2701972, 0.0817939, 0.0839452, + 0.2564342, -0.0964965, -0.0173010, 0.6251140, -0.2107496, + 0.0063002, 0.2788872, -0.1374803, -0.0012098, 0.0119996, + 0.4537196, 0.0003620, -0.0002754, 0.5480134, -0.0001024, + 0.0004127, 0.2178775}, std::vector{5, 5, 5}, std::vector{5, 5, 4}), SlaterTypeAtomicShell( 3, std::vector{25.359777, 15.274529, 10.107702, 6.937964, 4.649549, 2.821879}, std::vector{4, 4, 4, 4, 4, 4}, - std::vector{ - 0.0564219, 0.9409199, 0.0038348, 0.0021731, -0.0017725, - 0.0013857, -0.0008341, 0.0004007, -0.0003332, 0.0000854, - -0.0000346, 0.0000060, -0.0000027, 0.0080028, 0.7649351, - 0.2518587, 0.0164634, -0.0075913, 0.0025906, -0.0013155, - 0.0002246, -0.0000282, 0.0000120, 0.0132242, 0.5249554, - 0.4609842, 0.0839452, -0.0173010, 0.0063002, -0.0012098, - 0.0003620, -0.0001024, 0.0216615, 0.2402114, 0.4073683, - 0.3475160, 0.1182301, 0.0072572, 0.0188347, -0.3661319, - -0.2497546, 1.1499398, 0.1121623, 0.0068843, -0.0019294, - 0.0000168, -0.0001112, 0.0000508, -0.0000154, 0.0000028, - -0.0000012, -0.0027812, -0.3886250, -0.2828016, -0.1118545, - 1.1462945, 0.2295579, -0.0293458, 0.0049111, -0.0006004, - 0.0001504, -0.0057286, -0.2719710, -0.2701972, 0.2564342, - 0.6251140, 0.2788872, 0.0119996, -0.0002754, 0.0004127, - -0.0061649, 0.1694500, 0.1344304, -0.5990768, -0.4515767, - 0.4440276, 0.9679411, 0.0461103, -0.0260532, 0.0039709, - -0.0014705, 0.0002134, -0.0000959, 0.0014955, 0.1899808, - 0.1947511, 0.1846430, -0.9299511, -0.6060208, 1.2340786, - 0.4443816, 0.0116953, -0.0017708, 0.0016021, 0.0798355, - 0.0817939, -0.0964965, -0.2107496, -0.1374803, 0.4537196, - 0.5480134, 0.2178775, 0.0015119, -0.0816891, -0.0705321, - 0.3069318, 0.2450292, 0.0824652, -1.3398353, 1.2784192, - 0.1657517, 0.0138817, -0.0016521, 0.0002897, -0.0001312, - -0.0006284, -0.0734491, -0.0855462, -0.1001655, 0.4365823, - 0.2217194, -0.5672633, -0.4753283, 0.9420593, 0.3567214, - -0.0011155, 0.0347209, 0.0286654, -0.1266740, -0.1085978, - -0.0658450, 0.6587665, -0.4004553, -0.8189454, 0.9091481, - 0.5691530, 0.0036314, -0.0011112, 0.0003141, -0.0082844, - -0.0066957, 0.0297998, 0.0262673, 0.0156943, -0.1581776, - 0.0730283, 0.2559009, -0.2880679, -0.1989232, 0.4686110, - 0.6365237}, + std::vector{0.0216615, 0.2402114, 0.4073683, 0.3475160, + 0.1182301, 0.0072572}, std::vector{7}, std::vector{7})})}, {79, SlaterTypeAtom( @@ -3777,37 +1758,22 @@ static const std::map k00heavy{ .813779}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .0543021, .9428745, .0040559, .0020902, -.0017218, - .0013678, -.0008352, .0004369, -.0003686, .0000857, - -.0000332, .0000054, -.0000025, .0077449, .7638459, - .2529503, .0164249, -.0072231, .0024886, -.0012906, - .0002131, -.0000245, .0000109, .0107826, .5107522, - .4705240, .0930676, -.0188622, .0064919, -.0011401, - .0003642, -.0000945, .0208736, .2340553, .3940648, - .3548888, .1253131, .0078850, .0184536, -.3655835, - -.2501566, 1.1528366, .1088843, .0069891, -.0020457, - .0000622, -.0001485, .0000571, -.0000168, .0000029, - -.0000013, -.0027189, -.3885513, -.2865510, -.1174461, - 1.1486521, .2380258, -.0324829, .0052408, -.0006499, - .0001571, -.0046522, -.2660895, -.2778470, .2150605, - .6142858, .3253332, .0140492, -.0011867, .0002807, - -.0059880, .1694183, .1347860, -.6013187, -.4539311, - .4579027, .9578920, .0487899, -.0287839, .0039194, - -.0013915, .0001906, -.0000847, .0014393, .1908883, - .1961952, .1824186, -.9201386, -.6438703, 1.2469365, - .4580559, .0123820, -.0017885, .0013473, .0801907, - .0867188, -.0858641, -.2105302, -.1644004, .4600836, - .5493649, .2129632, .0015601, -.0821448, -.0707136, - .3086211, .2492703, .0763151, -1.3464690, 1.3024738, - .1453872, .0162429, -.0019199, .0003148, -.0001349, - -.0006084, -.0748442, -.0872579, -.1000962, .4381126, - .2382120, -.5746359, -.5016528, .9473055, .3639469, - -.0011655, .0353116, .0290014, -.1286260, -.1121056, - -.0632900, .6687089, -.3554815, -.8961654, .9132912, - .5859752, .0039779, -.0006598, .0003138, -.0081410, - -.0065495, .0292497, .0262101, .0145596, -.1551612, - .0544673, .2735870, -.2848893, -.1892946, .4556329, - .6453387}, + .0543021, .0184536, -.0059880, .0015601, -.0011655, + .0003138, .9428745, -.3655835, .1694183, -.0821448, + .0353116, -.0081410, .0040559, -.2501566, .1347860, + -.0707136, .0290014, -.0065495, .0020902, 1.1528366, + -.6013187, .3086211, -.1286260, .0292497, -.0017218, + .1088843, -.4539311, .2492703, -.1121056, .0262101, + .0013678, .0069891, .4579027, .0763151, -.0632900, + .0145596, -.0008352, -.0020457, .9578920, -1.3464690, + .6687089, -.1551612, .0004369, .0000622, .0487899, + 1.3024738, -.3554815, .0544673, -.0003686, -.0001485, + -.0287839, .1453872, -.8961654, .2735870, .0000857, + .0000571, .0039194, .0162429, .9132912, -.2848893, + -.0000332, -.0000168, -.0013915, -.0019199, .5859752, + -.1892946, .0000054, .0000029, .0001906, .0003148, + .0039779, .4556329, -.0000025, -.0000013, -.0000847, + -.0001349, -.0006598, .6453387}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -3817,37 +1783,14 @@ static const std::map k00heavy{ 10.912089, 9.042813, 4.012662, 2.634539}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - .0543021, .9428745, .0040559, .0020902, -.0017218, - .0013678, -.0008352, .0004369, -.0003686, .0000857, - -.0000332, .0000054, -.0000025, .0077449, .7638459, - .2529503, .0164249, -.0072231, .0024886, -.0012906, - .0002131, -.0000245, .0000109, .0107826, .5107522, - .4705240, .0930676, -.0188622, .0064919, -.0011401, - .0003642, -.0000945, .0208736, .2340553, .3940648, - .3548888, .1253131, .0078850, .0184536, -.3655835, - -.2501566, 1.1528366, .1088843, .0069891, -.0020457, - .0000622, -.0001485, .0000571, -.0000168, .0000029, - -.0000013, -.0027189, -.3885513, -.2865510, -.1174461, - 1.1486521, .2380258, -.0324829, .0052408, -.0006499, - .0001571, -.0046522, -.2660895, -.2778470, .2150605, - .6142858, .3253332, .0140492, -.0011867, .0002807, - -.0059880, .1694183, .1347860, -.6013187, -.4539311, - .4579027, .9578920, .0487899, -.0287839, .0039194, - -.0013915, .0001906, -.0000847, .0014393, .1908883, - .1961952, .1824186, -.9201386, -.6438703, 1.2469365, - .4580559, .0123820, -.0017885, .0013473, .0801907, - .0867188, -.0858641, -.2105302, -.1644004, .4600836, - .5493649, .2129632, .0015601, -.0821448, -.0707136, - .3086211, .2492703, .0763151, -1.3464690, 1.3024738, - .1453872, .0162429, -.0019199, .0003148, -.0001349, - -.0006084, -.0748442, -.0872579, -.1000962, .4381126, - .2382120, -.5746359, -.5016528, .9473055, .3639469, - -.0011655, .0353116, .0290014, -.1286260, -.1121056, - -.0632900, .6687089, -.3554815, -.8961654, .9132912, - .5859752, .0039779, -.0006598, .0003138, -.0081410, - -.0065495, .0292497, .0262101, .0145596, -.1551612, - .0544673, .2735870, -.2848893, -.1892946, .4556329, - .6453387}, + .0077449, -.0027189, .0014393, -.0006084, .7638459, + -.3885513, .1908883, -.0748442, .2529503, -.2865510, + .1961952, -.0872579, .0164249, -.1174461, .1824186, + -.1000962, -.0072231, 1.1486521, -.9201386, .4381126, + .0024886, .2380258, -.6438703, .2382120, -.0012906, + -.0324829, 1.2469365, -.5746359, .0002131, .0052408, + .4580559, -.5016528, -.0000245, -.0006499, .0123820, + .9473055, .0000109, .0001571, -.0017885, .3639469}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -3855,76 +1798,21 @@ static const std::map k00heavy{ 10.636243, 7.807086, 4.671112, 2.813334, 1.632420}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector{ - .0543021, .9428745, .0040559, .0020902, -.0017218, - .0013678, -.0008352, .0004369, -.0003686, .0000857, - -.0000332, .0000054, -.0000025, .0077449, .7638459, - .2529503, .0164249, -.0072231, .0024886, -.0012906, - .0002131, -.0000245, .0000109, .0107826, .5107522, - .4705240, .0930676, -.0188622, .0064919, -.0011401, - .0003642, -.0000945, .0208736, .2340553, .3940648, - .3548888, .1253131, .0078850, .0184536, -.3655835, - -.2501566, 1.1528366, .1088843, .0069891, -.0020457, - .0000622, -.0001485, .0000571, -.0000168, .0000029, - -.0000013, -.0027189, -.3885513, -.2865510, -.1174461, - 1.1486521, .2380258, -.0324829, .0052408, -.0006499, - .0001571, -.0046522, -.2660895, -.2778470, .2150605, - .6142858, .3253332, .0140492, -.0011867, .0002807, - -.0059880, .1694183, .1347860, -.6013187, -.4539311, - .4579027, .9578920, .0487899, -.0287839, .0039194, - -.0013915, .0001906, -.0000847, .0014393, .1908883, - .1961952, .1824186, -.9201386, -.6438703, 1.2469365, - .4580559, .0123820, -.0017885, .0013473, .0801907, - .0867188, -.0858641, -.2105302, -.1644004, .4600836, - .5493649, .2129632, .0015601, -.0821448, -.0707136, - .3086211, .2492703, .0763151, -1.3464690, 1.3024738, - .1453872, .0162429, -.0019199, .0003148, -.0001349, - -.0006084, -.0748442, -.0872579, -.1000962, .4381126, - .2382120, -.5746359, -.5016528, .9473055, .3639469, - -.0011655, .0353116, .0290014, -.1286260, -.1121056, - -.0632900, .6687089, -.3554815, -.8961654, .9132912, - .5859752, .0039779, -.0006598, .0003138, -.0081410, - -.0065495, .0292497, .0262101, .0145596, -.1551612, - .0544673, .2735870, -.2848893, -.1892946, .4556329, - .6453387}, + std::vector{.0107826, -.0046522, .0013473, .5107522, + -.2660895, .0801907, .4705240, -.2778470, + .0867188, .0930676, .2150605, -.0858641, + -.0188622, .6142858, -.2105302, .0064919, + .3253332, -.1644004, -.0011401, .0140492, + .4600836, .0003642, -.0011867, .5493649, + -.0000945, .0002807, .2129632}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, std::vector{25.916349, 15.690312, 10.503734, 7.320309, 4.940163, 3.007791}, std::vector{4, 4, 4, 4, 4, 4}, - std::vector{ - .0543021, .9428745, .0040559, .0020902, -.0017218, - .0013678, -.0008352, .0004369, -.0003686, .0000857, - -.0000332, .0000054, -.0000025, .0077449, .7638459, - .2529503, .0164249, -.0072231, .0024886, -.0012906, - .0002131, -.0000245, .0000109, .0107826, .5107522, - .4705240, .0930676, -.0188622, .0064919, -.0011401, - .0003642, -.0000945, .0208736, .2340553, .3940648, - .3548888, .1253131, .0078850, .0184536, -.3655835, - -.2501566, 1.1528366, .1088843, .0069891, -.0020457, - .0000622, -.0001485, .0000571, -.0000168, .0000029, - -.0000013, -.0027189, -.3885513, -.2865510, -.1174461, - 1.1486521, .2380258, -.0324829, .0052408, -.0006499, - .0001571, -.0046522, -.2660895, -.2778470, .2150605, - .6142858, .3253332, .0140492, -.0011867, .0002807, - -.0059880, .1694183, .1347860, -.6013187, -.4539311, - .4579027, .9578920, .0487899, -.0287839, .0039194, - -.0013915, .0001906, -.0000847, .0014393, .1908883, - .1961952, .1824186, -.9201386, -.6438703, 1.2469365, - .4580559, .0123820, -.0017885, .0013473, .0801907, - .0867188, -.0858641, -.2105302, -.1644004, .4600836, - .5493649, .2129632, .0015601, -.0821448, -.0707136, - .3086211, .2492703, .0763151, -1.3464690, 1.3024738, - .1453872, .0162429, -.0019199, .0003148, -.0001349, - -.0006084, -.0748442, -.0872579, -.1000962, .4381126, - .2382120, -.5746359, -.5016528, .9473055, .3639469, - -.0011655, .0353116, .0290014, -.1286260, -.1121056, - -.0632900, .6687089, -.3554815, -.8961654, .9132912, - .5859752, .0039779, -.0006598, .0003138, -.0081410, - -.0065495, .0292497, .0262101, .0145596, -.1551612, - .0544673, .2735870, -.2848893, -.1892946, .4556329, - .6453387}, + std::vector{.0208736, .2340553, .3940648, .3548888, + .1253131, .0078850}, std::vector{7}, std::vector{7})})}, {80, SlaterTypeAtom( @@ -3946,37 +1834,22 @@ static const std::map k00heavy{ .889673}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .0579610, .9396339, .0034806, .0022126, -.0018310, - .0014765, -.0009038, .0005319, -.0004669, .0001088, - -.0000408, .0000063, -.0000029, .0075136, .7624465, - .2542785, .0165738, -.0070305, .0027227, -.0015470, - .0002295, -.0000261, .0000118, .0085415, .4974644, - .4798983, .1024998, -.0224210, .0075717, -.0013650, - .0004448, -.0001132, .0211615, .2376280, .3651802, - .3305479, .1606072, .0167193, .0194801, -.3674712, - -.2505531, 1.1554335, .1076018, .0064621, -.0018700, - .0000330, -.0001321, .0000568, -.0000156, .0000026, - -.0000012, -.0026374, -.3884233, -.2859315, -.1117375, - 1.1502851, .2404704, -.0441605, .0058860, -.0007330, - .0001864, -.0036231, -.2606256, -.2843293, .1842863, - .5966800, .3659305, .0178022, -.0016043, .0003513, - -.0063260, .1703640, .1353694, -.6037821, -.4588287, - .4677998, .9536886, .0528794, -.0333178, .0045738, - -.0015571, .0001996, -.0000884, .0013778, .1917436, - .1950097, .1740701, -.9187055, -.7318203, 1.3194948, - .4795723, .0132060, -.0020977, .0011554, .0829471, - .0947075, -.0835224, -.2062859, -.2089329, .4474578, - .5721079, .2025146, .0017158, -.0829030, -.0712106, - .3108227, .2536265, .0716950, -1.3535425, 1.3570118, - .0914619, .0208747, -.0026074, .0003808, -.0001569, - -.0005876, -.0767222, -.0882093, -.0975212, .4453609, - .2750105, -.6064221, -.5367627, .9708366, .3524783, - -.0013031, .0362685, .0296133, -.1314979, -.1162904, - -.0616309, .6825517, -.3165944, -.9896312, .8675572, - .6694894, .0040119, -.0009913, .0002967, -.0092173, - -.0076291, .0337279, .0296292, .0180210, -.1795999, - .0516334, .3312508, -.2900936, -.2681278, .5425470, - .5775647}, + .0579610, .0194801, -.0063260, .0017158, -.0013031, + .0002967, .9396339, -.3674712, .1703640, -.0829030, + .0362685, -.0092173, .0034806, -.2505531, .1353694, + -.0712106, .0296133, -.0076291, .0022126, 1.1554335, + -.6037821, .3108227, -.1314979, .0337279, -.0018310, + .1076018, -.4588287, .2536265, -.1162904, .0296292, + .0014765, .0064621, .4677998, .0716950, -.0616309, + .0180210, -.0009038, -.0018700, .9536886, -1.3535425, + .6825517, -.1795999, .0005319, .0000330, .0528794, + 1.3570118, -.3165944, .0516334, -.0004669, -.0001321, + -.0333178, .0914619, -.9896312, .3312508, .0001088, + .0000568, .0045738, .0208747, .8675572, -.2900936, + -.0000408, -.0000156, -.0015571, -.0026074, .6694894, + -.2681278, .0000063, .0000026, .0001996, .0003808, + .0040119, .5425470, -.0000029, -.0000012, -.0000884, + -.0001569, -.0009913, .5775647}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -3986,37 +1859,14 @@ static const std::map k00heavy{ 11.281557, 9.281333, 4.128865, 2.755971}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - .0579610, .9396339, .0034806, .0022126, -.0018310, - .0014765, -.0009038, .0005319, -.0004669, .0001088, - -.0000408, .0000063, -.0000029, .0075136, .7624465, - .2542785, .0165738, -.0070305, .0027227, -.0015470, - .0002295, -.0000261, .0000118, .0085415, .4974644, - .4798983, .1024998, -.0224210, .0075717, -.0013650, - .0004448, -.0001132, .0211615, .2376280, .3651802, - .3305479, .1606072, .0167193, .0194801, -.3674712, - -.2505531, 1.1554335, .1076018, .0064621, -.0018700, - .0000330, -.0001321, .0000568, -.0000156, .0000026, - -.0000012, -.0026374, -.3884233, -.2859315, -.1117375, - 1.1502851, .2404704, -.0441605, .0058860, -.0007330, - .0001864, -.0036231, -.2606256, -.2843293, .1842863, - .5966800, .3659305, .0178022, -.0016043, .0003513, - -.0063260, .1703640, .1353694, -.6037821, -.4588287, - .4677998, .9536886, .0528794, -.0333178, .0045738, - -.0015571, .0001996, -.0000884, .0013778, .1917436, - .1950097, .1740701, -.9187055, -.7318203, 1.3194948, - .4795723, .0132060, -.0020977, .0011554, .0829471, - .0947075, -.0835224, -.2062859, -.2089329, .4474578, - .5721079, .2025146, .0017158, -.0829030, -.0712106, - .3108227, .2536265, .0716950, -1.3535425, 1.3570118, - .0914619, .0208747, -.0026074, .0003808, -.0001569, - -.0005876, -.0767222, -.0882093, -.0975212, .4453609, - .2750105, -.6064221, -.5367627, .9708366, .3524783, - -.0013031, .0362685, .0296133, -.1314979, -.1162904, - -.0616309, .6825517, -.3165944, -.9896312, .8675572, - .6694894, .0040119, -.0009913, .0002967, -.0092173, - -.0076291, .0337279, .0296292, .0180210, -.1795999, - .0516334, .3312508, -.2900936, -.2681278, .5425470, - .5775647}, + .0075136, -.0026374, .0013778, -.0005876, .7624465, + -.3884233, .1917436, -.0767222, .2542785, -.2859315, + .1950097, -.0882093, .0165738, -.1117375, .1740701, + -.0975212, -.0070305, 1.1502851, -.9187055, .4453609, + .0027227, .2404704, -.7318203, .2750105, -.0015470, + -.0441605, 1.3194948, -.6064221, .0002295, .0058860, + .4795723, -.5367627, -.0000261, -.0007330, .0132060, + .9708366, .0000118, .0001864, -.0020977, .3524783}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -4024,76 +1874,21 @@ static const std::map k00heavy{ 11.080054, 8.180613, 4.964891, 3.064010, 1.838315}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector{ - .0579610, .9396339, .0034806, .0022126, -.0018310, - .0014765, -.0009038, .0005319, -.0004669, .0001088, - -.0000408, .0000063, -.0000029, .0075136, .7624465, - .2542785, .0165738, -.0070305, .0027227, -.0015470, - .0002295, -.0000261, .0000118, .0085415, .4974644, - .4798983, .1024998, -.0224210, .0075717, -.0013650, - .0004448, -.0001132, .0211615, .2376280, .3651802, - .3305479, .1606072, .0167193, .0194801, -.3674712, - -.2505531, 1.1554335, .1076018, .0064621, -.0018700, - .0000330, -.0001321, .0000568, -.0000156, .0000026, - -.0000012, -.0026374, -.3884233, -.2859315, -.1117375, - 1.1502851, .2404704, -.0441605, .0058860, -.0007330, - .0001864, -.0036231, -.2606256, -.2843293, .1842863, - .5966800, .3659305, .0178022, -.0016043, .0003513, - -.0063260, .1703640, .1353694, -.6037821, -.4588287, - .4677998, .9536886, .0528794, -.0333178, .0045738, - -.0015571, .0001996, -.0000884, .0013778, .1917436, - .1950097, .1740701, -.9187055, -.7318203, 1.3194948, - .4795723, .0132060, -.0020977, .0011554, .0829471, - .0947075, -.0835224, -.2062859, -.2089329, .4474578, - .5721079, .2025146, .0017158, -.0829030, -.0712106, - .3108227, .2536265, .0716950, -1.3535425, 1.3570118, - .0914619, .0208747, -.0026074, .0003808, -.0001569, - -.0005876, -.0767222, -.0882093, -.0975212, .4453609, - .2750105, -.6064221, -.5367627, .9708366, .3524783, - -.0013031, .0362685, .0296133, -.1314979, -.1162904, - -.0616309, .6825517, -.3165944, -.9896312, .8675572, - .6694894, .0040119, -.0009913, .0002967, -.0092173, - -.0076291, .0337279, .0296292, .0180210, -.1795999, - .0516334, .3312508, -.2900936, -.2681278, .5425470, - .5775647}, + std::vector{.0085415, -.0036231, .0011554, .4974644, + -.2606256, .0829471, .4798983, -.2843293, + .0947075, .1024998, .1842863, -.0835224, + -.0224210, .5966800, -.2062859, .0075717, + .3659305, -.2089329, -.0013650, .0178022, + .4474578, .0004448, -.0016043, .5721079, + -.0001132, .0003513, .2025146}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, std::vector{26.289706, 15.957370, 10.811471, 7.904799, 5.582508, 3.629353}, std::vector{4, 4, 4, 4, 4, 4}, - std::vector{ - .0579610, .9396339, .0034806, .0022126, -.0018310, - .0014765, -.0009038, .0005319, -.0004669, .0001088, - -.0000408, .0000063, -.0000029, .0075136, .7624465, - .2542785, .0165738, -.0070305, .0027227, -.0015470, - .0002295, -.0000261, .0000118, .0085415, .4974644, - .4798983, .1024998, -.0224210, .0075717, -.0013650, - .0004448, -.0001132, .0211615, .2376280, .3651802, - .3305479, .1606072, .0167193, .0194801, -.3674712, - -.2505531, 1.1554335, .1076018, .0064621, -.0018700, - .0000330, -.0001321, .0000568, -.0000156, .0000026, - -.0000012, -.0026374, -.3884233, -.2859315, -.1117375, - 1.1502851, .2404704, -.0441605, .0058860, -.0007330, - .0001864, -.0036231, -.2606256, -.2843293, .1842863, - .5966800, .3659305, .0178022, -.0016043, .0003513, - -.0063260, .1703640, .1353694, -.6037821, -.4588287, - .4677998, .9536886, .0528794, -.0333178, .0045738, - -.0015571, .0001996, -.0000884, .0013778, .1917436, - .1950097, .1740701, -.9187055, -.7318203, 1.3194948, - .4795723, .0132060, -.0020977, .0011554, .0829471, - .0947075, -.0835224, -.2062859, -.2089329, .4474578, - .5721079, .2025146, .0017158, -.0829030, -.0712106, - .3108227, .2536265, .0716950, -1.3535425, 1.3570118, - .0914619, .0208747, -.0026074, .0003808, -.0001569, - -.0005876, -.0767222, -.0882093, -.0975212, .4453609, - .2750105, -.6064221, -.5367627, .9708366, .3524783, - -.0013031, .0362685, .0296133, -.1314979, -.1162904, - -.0616309, .6825517, -.3165944, -.9896312, .8675572, - .6694894, .0040119, -.0009913, .0002967, -.0092173, - -.0076291, .0337279, .0296292, .0180210, -.1795999, - .0516334, .3312508, -.2900936, -.2681278, .5425470, - .5775647}, + std::vector{.0211615, .2376280, .3651802, .3305479, + .1606072, .0167193}, std::vector{7}, std::vector{7})})}, {81, SlaterTypeAtom( @@ -4114,41 +1909,22 @@ static const std::map k00heavy{ 1.003827}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3}, std::vector{ - .0362873, .9589419, .0066211, .0015190, -.0012862, - .0011015, -.0006941, .0003319, -.0002887, .0000517, - -.0000305, .0000058, -.0000026, -.0064952, -.7572746, - -.2559114, -.0269090, .0181179, .0068118, -.0094842, - -.0019129, .0002001, -.0000888, .0000150, -.0000071, - .0071032, .4876249, .4858872, .1105288, -.0255889, - .0084954, -.0015683, .0005196, -.0001307, .0198621, - .2204053, .3447011, -.5466218, 1.0381904, .0224705, - -.0135523, .3574259, .2506907, -1.1474438, -.1079625, - -.0123038, .0047949, -.0007067, .0006847, -.0001254, - .0000650, -.0000119, .0000053, -.0019997, -.3871171, - -.2490638, .8688399, .2174464, -.0867369, .2037032, - .0130402, -.0009163, .0002706, -.0000415, .0000193, - -.0029673, -.2569474, -.2891861, .1592499, .5824509, - .3984668, .0212979, -.0020300, .0004139, -.0047341, - .1674107, .1327365, -.5935397, -.4324982, .3950645, - .9966690, .0423874, -.0215247, .0020271, -.0012026, - .0002046, -.0000905, .0006459, .1935249, .1318632, - -.5375109, -.3238680, .4786939, -.1209031, .8544410, - .0136323, -.0025062, .0003067, -.0001462, .0010243, - .0859108, .1018045, -.0811377, -.2041891, -.2474161, - .4377690, .5971334, .1872996, .0016226, -.0826433, - -.0689918, .3042875, .2463570, .1509260, -1.3930532, - .1038870, 1.3241911, .0216616, -.0060608, .0007527, - -.0003113, -.0001679, -.0794898, -.0528984, .2373849, - .1855248, -.0110430, .0787084, -1.0296244, .8817594, - .4664222, .0053703, -.0010483, -.0004058, .0354640, - .0308879, -.1346307, -.1017426, -.1948673, .9191113, - .4950242, -1.7634271, .9924953, .4175842, .0021033, - -.0003923, .0000629, .0169105, .0117490, -.0513271, - -.0371981, .0098532, -.0283733, .2378189, -.2194381, - -.1713440, .5027994, .5933590, -.0000267, -.0099642, - -.0091753, .0393116, .0275214, .0685918, -.2901465, - -.1906808, .6068776, -.3654071, -.2389689, .6377681, - .5057159}, + .0362873, -.0135523, -.0047341, .0016226, -.0004058, + -.0000267, .9589419, .3574259, .1674107, -.0826433, + .0354640, -.0099642, .0066211, .2506907, .1327365, + -.0689918, .0308879, -.0091753, .0015190, -1.1474438, + -.5935397, .3042875, -.1346307, .0393116, -.0012862, + -.1079625, -.4324982, .2463570, -.1017426, .0275214, + .0011015, -.0123038, .3950645, .1509260, -.1948673, + .0685918, -.0006941, .0047949, .9966690, -1.3930532, + .9191113, -.2901465, .0003319, -.0007067, .0423874, + .1038870, .4950242, -.1906808, -.0002887, .0006847, + -.0215247, 1.3241911, -1.7634271, .6068776, .0000517, + -.0001254, .0020271, .0216616, .9924953, -.3654071, + -.0000305, .0000650, -.0012026, -.0060608, .4175842, + -.2389689, .0000058, -.0000119, .0002046, .0007527, + .0021033, .6377681, -.0000026, .0000053, -.0000905, + -.0003113, -.0003923, .5057159}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -4158,41 +1934,18 @@ static const std::map k00heavy{ 4.389847, 3.082472, 1.207403, .752814}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - .0362873, .9589419, .0066211, .0015190, -.0012862, - .0011015, -.0006941, .0003319, -.0002887, .0000517, - -.0000305, .0000058, -.0000026, -.0064952, -.7572746, - -.2559114, -.0269090, .0181179, .0068118, -.0094842, - -.0019129, .0002001, -.0000888, .0000150, -.0000071, - .0071032, .4876249, .4858872, .1105288, -.0255889, - .0084954, -.0015683, .0005196, -.0001307, .0198621, - .2204053, .3447011, -.5466218, 1.0381904, .0224705, - -.0135523, .3574259, .2506907, -1.1474438, -.1079625, - -.0123038, .0047949, -.0007067, .0006847, -.0001254, - .0000650, -.0000119, .0000053, -.0019997, -.3871171, - -.2490638, .8688399, .2174464, -.0867369, .2037032, - .0130402, -.0009163, .0002706, -.0000415, .0000193, - -.0029673, -.2569474, -.2891861, .1592499, .5824509, - .3984668, .0212979, -.0020300, .0004139, -.0047341, - .1674107, .1327365, -.5935397, -.4324982, .3950645, - .9966690, .0423874, -.0215247, .0020271, -.0012026, - .0002046, -.0000905, .0006459, .1935249, .1318632, - -.5375109, -.3238680, .4786939, -.1209031, .8544410, - .0136323, -.0025062, .0003067, -.0001462, .0010243, - .0859108, .1018045, -.0811377, -.2041891, -.2474161, - .4377690, .5971334, .1872996, .0016226, -.0826433, - -.0689918, .3042875, .2463570, .1509260, -1.3930532, - .1038870, 1.3241911, .0216616, -.0060608, .0007527, - -.0003113, -.0001679, -.0794898, -.0528984, .2373849, - .1855248, -.0110430, .0787084, -1.0296244, .8817594, - .4664222, .0053703, -.0010483, -.0004058, .0354640, - .0308879, -.1346307, -.1017426, -.1948673, .9191113, - .4950242, -1.7634271, .9924953, .4175842, .0021033, - -.0003923, .0000629, .0169105, .0117490, -.0513271, - -.0371981, .0098532, -.0283733, .2378189, -.2194381, - -.1713440, .5027994, .5933590, -.0000267, -.0099642, - -.0091753, .0393116, .0275214, .0685918, -.2901465, - -.1906808, .6068776, -.3654071, -.2389689, .6377681, - .5057159}, + -.0064952, -.0019997, .0006459, -.0001679, .0000629, + -.7572746, -.3871171, .1935249, -.0794898, .0169105, + -.2559114, -.2490638, .1318632, -.0528984, .0117490, + -.0269090, .8688399, -.5375109, .2373849, -.0513271, + .0181179, .2174464, -.3238680, .1855248, -.0371981, + .0068118, -.0867369, .4786939, -.0110430, .0098532, + -.0094842, .2037032, -.1209031, .0787084, -.0283733, + -.0019129, .0130402, .8544410, -1.0296244, .2378189, + .0002001, -.0009163, .0136323, .8817594, -.2194381, + -.0000888, .0002706, -.0025062, .4664222, -.1713440, + .0000150, -.0000415, .0003067, .0053703, .5027994, + -.0000071, .0000193, -.0001462, -.0010483, .5933590}, std::vector{3, 3, 3, 3, 1}, std::vector{3, 3, 3, 3, 0}), SlaterTypeAtomicShell( @@ -4201,84 +1954,21 @@ static const std::map k00heavy{ 11.487604, 8.518873, 5.232079, 3.290478, 2.031593}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector{ - .0362873, .9589419, .0066211, .0015190, -.0012862, - .0011015, -.0006941, .0003319, -.0002887, .0000517, - -.0000305, .0000058, -.0000026, -.0064952, -.7572746, - -.2559114, -.0269090, .0181179, .0068118, -.0094842, - -.0019129, .0002001, -.0000888, .0000150, -.0000071, - .0071032, .4876249, .4858872, .1105288, -.0255889, - .0084954, -.0015683, .0005196, -.0001307, .0198621, - .2204053, .3447011, -.5466218, 1.0381904, .0224705, - -.0135523, .3574259, .2506907, -1.1474438, -.1079625, - -.0123038, .0047949, -.0007067, .0006847, -.0001254, - .0000650, -.0000119, .0000053, -.0019997, -.3871171, - -.2490638, .8688399, .2174464, -.0867369, .2037032, - .0130402, -.0009163, .0002706, -.0000415, .0000193, - -.0029673, -.2569474, -.2891861, .1592499, .5824509, - .3984668, .0212979, -.0020300, .0004139, -.0047341, - .1674107, .1327365, -.5935397, -.4324982, .3950645, - .9966690, .0423874, -.0215247, .0020271, -.0012026, - .0002046, -.0000905, .0006459, .1935249, .1318632, - -.5375109, -.3238680, .4786939, -.1209031, .8544410, - .0136323, -.0025062, .0003067, -.0001462, .0010243, - .0859108, .1018045, -.0811377, -.2041891, -.2474161, - .4377690, .5971334, .1872996, .0016226, -.0826433, - -.0689918, .3042875, .2463570, .1509260, -1.3930532, - .1038870, 1.3241911, .0216616, -.0060608, .0007527, - -.0003113, -.0001679, -.0794898, -.0528984, .2373849, - .1855248, -.0110430, .0787084, -1.0296244, .8817594, - .4664222, .0053703, -.0010483, -.0004058, .0354640, - .0308879, -.1346307, -.1017426, -.1948673, .9191113, - .4950242, -1.7634271, .9924953, .4175842, .0021033, - -.0003923, .0000629, .0169105, .0117490, -.0513271, - -.0371981, .0098532, -.0283733, .2378189, -.2194381, - -.1713440, .5027994, .5933590, -.0000267, -.0099642, - -.0091753, .0393116, .0275214, .0685918, -.2901465, - -.1906808, .6068776, -.3654071, -.2389689, .6377681, - .5057159}, + std::vector{.0071032, -.0029673, .0010243, .4876249, + -.2569474, .0859108, .4858872, -.2891861, + .1018045, .1105288, .1592499, -.0811377, + -.0255889, .5824509, -.2041891, .0084954, + .3984668, -.2474161, -.0015683, .0212979, + .4377690, .0005196, -.0020300, .5971334, + -.0001307, .0004139, .1872996}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, std::vector{26.929334, 16.499440, 11.444569, 7.430050, 6.673895, 3.999648}, std::vector{4, 4, 4, 5, 4, 4}, - std::vector{ - .0362873, .9589419, .0066211, .0015190, -.0012862, - .0011015, -.0006941, .0003319, -.0002887, .0000517, - -.0000305, .0000058, -.0000026, -.0064952, -.7572746, - -.2559114, -.0269090, .0181179, .0068118, -.0094842, - -.0019129, .0002001, -.0000888, .0000150, -.0000071, - .0071032, .4876249, .4858872, .1105288, -.0255889, - .0084954, -.0015683, .0005196, -.0001307, .0198621, - .2204053, .3447011, -.5466218, 1.0381904, .0224705, - -.0135523, .3574259, .2506907, -1.1474438, -.1079625, - -.0123038, .0047949, -.0007067, .0006847, -.0001254, - .0000650, -.0000119, .0000053, -.0019997, -.3871171, - -.2490638, .8688399, .2174464, -.0867369, .2037032, - .0130402, -.0009163, .0002706, -.0000415, .0000193, - -.0029673, -.2569474, -.2891861, .1592499, .5824509, - .3984668, .0212979, -.0020300, .0004139, -.0047341, - .1674107, .1327365, -.5935397, -.4324982, .3950645, - .9966690, .0423874, -.0215247, .0020271, -.0012026, - .0002046, -.0000905, .0006459, .1935249, .1318632, - -.5375109, -.3238680, .4786939, -.1209031, .8544410, - .0136323, -.0025062, .0003067, -.0001462, .0010243, - .0859108, .1018045, -.0811377, -.2041891, -.2474161, - .4377690, .5971334, .1872996, .0016226, -.0826433, - -.0689918, .3042875, .2463570, .1509260, -1.3930532, - .1038870, 1.3241911, .0216616, -.0060608, .0007527, - -.0003113, -.0001679, -.0794898, -.0528984, .2373849, - .1855248, -.0110430, .0787084, -1.0296244, .8817594, - .4664222, .0053703, -.0010483, -.0004058, .0354640, - .0308879, -.1346307, -.1017426, -.1948673, .9191113, - .4950242, -1.7634271, .9924953, .4175842, .0021033, - -.0003923, .0000629, .0169105, .0117490, -.0513271, - -.0371981, .0098532, -.0283733, .2378189, -.2194381, - -.1713440, .5027994, .5933590, -.0000267, -.0099642, - -.0091753, .0393116, .0275214, .0685918, -.2901465, - -.1906808, .6068776, -.3654071, -.2389689, .6377681, - .5057159}, + std::vector{.0198621, .2204053, .3447011, -.5466218, + 1.0381904, .0224705}, std::vector{7}, std::vector{7})})}, {82, SlaterTypeAtom( @@ -4299,41 +1989,22 @@ static const std::map k00heavy{ 1.106132}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3}, std::vector{ - .0357835, .9594008, .0066848, .0014634, -.0012352, - .0011039, -.0007232, .0003444, -.0002988, .0000554, - -.0000348, .0000070, -.0000031, -.0064480, -.7581928, - -.2546097, -.0271564, .0181643, .0068604, -.0095047, - -.0019622, .0002231, -.0001051, .0000183, -.0000089, - .0066542, .4850206, .4873804, .1135528, -.0282049, - .0096674, -.0018642, .0005995, -.0001452, .0198836, - .2303157, .3705979, -.4764123, .9348401, .0189720, - -.0133949, .3572940, .2507875, -1.1498639, -.1051112, - -.0130036, .0054974, -.0008731, .0008173, -.0001519, - .0000855, -.0000161, .0000071, -.0019852, -.3882040, - -.2489790, .8475489, .2339482, -.0902468, .2126152, - .0135810, -.0010285, .0003307, -.0000500, .0000238, - -.0027646, -.2571754, -.2921051, .1563671, .5803236, - .4007025, .0234373, -.0021613, .0004025, -.0046674, - .1675779, .1328456, -.5952044, -.4319426, .4303434, - .9616885, .0424207, -.0213589, .0020112, -.0012768, - .0002288, -.0000983, .0006398, .1948833, .1322020, - -.5216424, -.3303467, .4957004, -.1666253, .8705878, - .0148526, -.0031175, .0003677, -.0001793, .0010049, - .0897676, .1076060, -.0854359, -.2073003, -.2740188, - .4310208, .6235440, .1733214, .0016673, -.0831242, - -.0690761, .3056666, .2493879, .1572893, -1.4300343, - .0444109, 1.4038909, .0245098, -.0079952, .0009826, - -.0004023, -.0001646, -.0816246, -.0539589, .2348838, - .1926048, -.0115094, .1080039, -1.0823431, .8888882, - .4730256, .0055654, -.0010837, -.0005456, .0363675, - .0311197, -.1366460, -.1064756, -.2062312, .9689970, - .5631927, -1.8737720, 1.0535374, .3641069, .0019375, - -.0002348, .0000868, .0201172, .0141512, -.0589523, - -.0429587, .0195882, -.0452860, .2847161, -.2452225, - -.2310488, .6043551, .5081607, -.0000060, -.0109998, - -.0100100, .0431166, .0310454, .0792624, -.3316759, - -.2285084, .6933279, -.4056403, -.2762494, .6948970, - .4758364}, + .0357835, -.0133949, -.0046674, .0016673, -.0005456, + -.0000060, .9594008, .3572940, .1675779, -.0831242, + .0363675, -.0109998, .0066848, .2507875, .1328456, + -.0690761, .0311197, -.0100100, .0014634, -1.1498639, + -.5952044, .3056666, -.1366460, .0431166, -.0012352, + -.1051112, -.4319426, .2493879, -.1064756, .0310454, + .0011039, -.0130036, .4303434, .1572893, -.2062312, + .0792624, -.0007232, .0054974, .9616885, -1.4300343, + .9689970, -.3316759, .0003444, -.0008731, .0424207, + .0444109, .5631927, -.2285084, -.0002988, .0008173, + -.0213589, 1.4038909, -1.8737720, .6933279, .0000554, + -.0001519, .0020112, .0245098, 1.0535374, -.4056403, + -.0000348, .0000855, -.0012768, -.0079952, .3641069, + -.2762494, .0000070, -.0000161, .0002288, .0009826, + .0019375, .6948970, -.0000031, .0000071, -.0000983, + -.0004023, -.0002348, .4758364}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -4343,41 +2014,18 @@ static const std::map k00heavy{ 4.517615, 3.250700, 1.317867, .862335}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - .0357835, .9594008, .0066848, .0014634, -.0012352, - .0011039, -.0007232, .0003444, -.0002988, .0000554, - -.0000348, .0000070, -.0000031, -.0064480, -.7581928, - -.2546097, -.0271564, .0181643, .0068604, -.0095047, - -.0019622, .0002231, -.0001051, .0000183, -.0000089, - .0066542, .4850206, .4873804, .1135528, -.0282049, - .0096674, -.0018642, .0005995, -.0001452, .0198836, - .2303157, .3705979, -.4764123, .9348401, .0189720, - -.0133949, .3572940, .2507875, -1.1498639, -.1051112, - -.0130036, .0054974, -.0008731, .0008173, -.0001519, - .0000855, -.0000161, .0000071, -.0019852, -.3882040, - -.2489790, .8475489, .2339482, -.0902468, .2126152, - .0135810, -.0010285, .0003307, -.0000500, .0000238, - -.0027646, -.2571754, -.2921051, .1563671, .5803236, - .4007025, .0234373, -.0021613, .0004025, -.0046674, - .1675779, .1328456, -.5952044, -.4319426, .4303434, - .9616885, .0424207, -.0213589, .0020112, -.0012768, - .0002288, -.0000983, .0006398, .1948833, .1322020, - -.5216424, -.3303467, .4957004, -.1666253, .8705878, - .0148526, -.0031175, .0003677, -.0001793, .0010049, - .0897676, .1076060, -.0854359, -.2073003, -.2740188, - .4310208, .6235440, .1733214, .0016673, -.0831242, - -.0690761, .3056666, .2493879, .1572893, -1.4300343, - .0444109, 1.4038909, .0245098, -.0079952, .0009826, - -.0004023, -.0001646, -.0816246, -.0539589, .2348838, - .1926048, -.0115094, .1080039, -1.0823431, .8888882, - .4730256, .0055654, -.0010837, -.0005456, .0363675, - .0311197, -.1366460, -.1064756, -.2062312, .9689970, - .5631927, -1.8737720, 1.0535374, .3641069, .0019375, - -.0002348, .0000868, .0201172, .0141512, -.0589523, - -.0429587, .0195882, -.0452860, .2847161, -.2452225, - -.2310488, .6043551, .5081607, -.0000060, -.0109998, - -.0100100, .0431166, .0310454, .0792624, -.3316759, - -.2285084, .6933279, -.4056403, -.2762494, .6948970, - .4758364}, + -.0064480, -.0019852, .0006398, -.0001646, .0000868, + -.7581928, -.3882040, .1948833, -.0816246, .0201172, + -.2546097, -.2489790, .1322020, -.0539589, .0141512, + -.0271564, .8475489, -.5216424, .2348838, -.0589523, + .0181643, .2339482, -.3303467, .1926048, -.0429587, + .0068604, -.0902468, .4957004, -.0115094, .0195882, + -.0095047, .2126152, -.1666253, .1080039, -.0452860, + -.0019622, .0135810, .8705878, -1.0823431, .2847161, + .0002231, -.0010285, .0148526, .8888882, -.2452225, + -.0001051, .0003307, -.0031175, .4730256, -.2310488, + .0000183, -.0000500, .0003677, .0055654, .6043551, + -.0000089, .0000238, -.0001793, -.0010837, .5081607}, std::vector{3, 3, 3, 3, 2}, std::vector{3, 3, 3, 3, 0}), SlaterTypeAtomicShell( @@ -4386,84 +2034,21 @@ static const std::map k00heavy{ 11.717172, 8.758467, 5.493821, 3.502864, 2.194676}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector{ - .0357835, .9594008, .0066848, .0014634, -.0012352, - .0011039, -.0007232, .0003444, -.0002988, .0000554, - -.0000348, .0000070, -.0000031, -.0064480, -.7581928, - -.2546097, -.0271564, .0181643, .0068604, -.0095047, - -.0019622, .0002231, -.0001051, .0000183, -.0000089, - .0066542, .4850206, .4873804, .1135528, -.0282049, - .0096674, -.0018642, .0005995, -.0001452, .0198836, - .2303157, .3705979, -.4764123, .9348401, .0189720, - -.0133949, .3572940, .2507875, -1.1498639, -.1051112, - -.0130036, .0054974, -.0008731, .0008173, -.0001519, - .0000855, -.0000161, .0000071, -.0019852, -.3882040, - -.2489790, .8475489, .2339482, -.0902468, .2126152, - .0135810, -.0010285, .0003307, -.0000500, .0000238, - -.0027646, -.2571754, -.2921051, .1563671, .5803236, - .4007025, .0234373, -.0021613, .0004025, -.0046674, - .1675779, .1328456, -.5952044, -.4319426, .4303434, - .9616885, .0424207, -.0213589, .0020112, -.0012768, - .0002288, -.0000983, .0006398, .1948833, .1322020, - -.5216424, -.3303467, .4957004, -.1666253, .8705878, - .0148526, -.0031175, .0003677, -.0001793, .0010049, - .0897676, .1076060, -.0854359, -.2073003, -.2740188, - .4310208, .6235440, .1733214, .0016673, -.0831242, - -.0690761, .3056666, .2493879, .1572893, -1.4300343, - .0444109, 1.4038909, .0245098, -.0079952, .0009826, - -.0004023, -.0001646, -.0816246, -.0539589, .2348838, - .1926048, -.0115094, .1080039, -1.0823431, .8888882, - .4730256, .0055654, -.0010837, -.0005456, .0363675, - .0311197, -.1366460, -.1064756, -.2062312, .9689970, - .5631927, -1.8737720, 1.0535374, .3641069, .0019375, - -.0002348, .0000868, .0201172, .0141512, -.0589523, - -.0429587, .0195882, -.0452860, .2847161, -.2452225, - -.2310488, .6043551, .5081607, -.0000060, -.0109998, - -.0100100, .0431166, .0310454, .0792624, -.3316759, - -.2285084, .6933279, -.4056403, -.2762494, .6948970, - .4758364}, + std::vector{.0066542, -.0027646, .0010049, .4850206, + -.2571754, .0897676, .4873804, -.2921051, + .1076060, .1135528, .1563671, -.0854359, + -.0282049, .5803236, -.2073003, .0096674, + .4007025, -.2740188, -.0018642, .0234373, + .4310208, .0005995, -.0021613, .6235440, + -.0001452, .0004025, .1733214}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, std::vector{27.357639, 16.730728, 11.435776, 7.517999, 6.778528, 4.158712}, std::vector{4, 4, 4, 5, 4, 4}, - std::vector{ - .0357835, .9594008, .0066848, .0014634, -.0012352, - .0011039, -.0007232, .0003444, -.0002988, .0000554, - -.0000348, .0000070, -.0000031, -.0064480, -.7581928, - -.2546097, -.0271564, .0181643, .0068604, -.0095047, - -.0019622, .0002231, -.0001051, .0000183, -.0000089, - .0066542, .4850206, .4873804, .1135528, -.0282049, - .0096674, -.0018642, .0005995, -.0001452, .0198836, - .2303157, .3705979, -.4764123, .9348401, .0189720, - -.0133949, .3572940, .2507875, -1.1498639, -.1051112, - -.0130036, .0054974, -.0008731, .0008173, -.0001519, - .0000855, -.0000161, .0000071, -.0019852, -.3882040, - -.2489790, .8475489, .2339482, -.0902468, .2126152, - .0135810, -.0010285, .0003307, -.0000500, .0000238, - -.0027646, -.2571754, -.2921051, .1563671, .5803236, - .4007025, .0234373, -.0021613, .0004025, -.0046674, - .1675779, .1328456, -.5952044, -.4319426, .4303434, - .9616885, .0424207, -.0213589, .0020112, -.0012768, - .0002288, -.0000983, .0006398, .1948833, .1322020, - -.5216424, -.3303467, .4957004, -.1666253, .8705878, - .0148526, -.0031175, .0003677, -.0001793, .0010049, - .0897676, .1076060, -.0854359, -.2073003, -.2740188, - .4310208, .6235440, .1733214, .0016673, -.0831242, - -.0690761, .3056666, .2493879, .1572893, -1.4300343, - .0444109, 1.4038909, .0245098, -.0079952, .0009826, - -.0004023, -.0001646, -.0816246, -.0539589, .2348838, - .1926048, -.0115094, .1080039, -1.0823431, .8888882, - .4730256, .0055654, -.0010837, -.0005456, .0363675, - .0311197, -.1366460, -.1064756, -.2062312, .9689970, - .5631927, -1.8737720, 1.0535374, .3641069, .0019375, - -.0002348, .0000868, .0201172, .0141512, -.0589523, - -.0429587, .0195882, -.0452860, .2847161, -.2452225, - -.2310488, .6043551, .5081607, -.0000060, -.0109998, - -.0100100, .0431166, .0310454, .0792624, -.3316759, - -.2285084, .6933279, -.4056403, -.2762494, .6948970, - .4758364}, + std::vector{.0198836, .2303157, .3705979, -.4764123, + .9348401, .0189720}, std::vector{7}, std::vector{7})})}, {83, SlaterTypeAtom( @@ -4484,41 +2069,22 @@ static const std::map k00heavy{ 1.214185}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3}, std::vector{ - 0.0341165, 0.9609275, 0.0068733, 0.0013863, -0.0011885, - 0.0011064, -0.0007403, 0.0003585, -0.0003104, 0.0000583, - -0.0000389, 0.0000087, -0.0000036, -0.0064626, -0.7587573, - -0.2533289, -0.0279196, 0.0186526, 0.0070199, -0.0098684, - -0.0019658, 0.0002409, -0.0001225, 0.0000222, -0.0000106, - 0.0061976, 0.4807398, 0.4887512, 0.1183975, -0.0303032, - 0.0103129, -0.0020116, 0.0006383, -0.0001485, 0.0199837, - 0.2393246, 0.3989225, -0.4013883, 0.8246315, 0.0164899, - -0.0131842, 0.3570209, 0.2516096, -1.1526401, -0.1029109, - -0.0127695, 0.0055944, -0.0009181, 0.0008509, -0.0001609, - 0.0000966, -0.0000202, 0.0000084, -0.0019930, -0.3891162, - -0.2484193, 0.8190471, 0.2541202, -0.0927949, 0.2246144, - 0.0132236, -0.0010616, 0.0003731, -0.0000563, 0.0000261, - -0.0025577, -0.2564407, -0.2947678, 0.1409257, 0.5729942, - 0.4192902, 0.0259087, -0.0024127, 0.0004005, -0.0045474, - 0.1676222, 0.1335414, -0.5976714, -0.4346625, 0.4668267, - 0.9293840, 0.0417890, -0.0208257, 0.0018976, -0.0012839, - 0.0002627, -0.0001055, 0.0006432, 0.1961518, 0.1322456, - -0.4991285, -0.3359387, 0.5089767, -0.2343160, 0.9052883, - 0.0161545, -0.0040087, 0.0004757, -0.0002207, 0.0009800, - 0.0929027, 0.1130701, -0.0842736, -0.2072524, -0.3041246, - 0.4251471, 0.6482395, 0.1595972, 0.0016852, -0.0835377, - -0.0695053, 0.3075901, 0.2536983, 0.1503135, -1.4522977, - -0.0015770, 1.4684493, 0.0267628, -0.0098271, 0.0013465, - -0.0005222, -0.0001589, -0.0837354, -0.0547555, 0.2292839, - 0.2003211, -0.0086403, 0.1417611, -1.1359968, 0.9326104, - 0.4395444, 0.0050712, -0.0011365, -0.0006315, 0.0371747, - 0.0315991, -0.1391048, -0.1111024, -0.2091749, 1.0094573, - 0.6240979, -1.9777161, 1.1542176, 0.2728694, 0.0017622, - -0.0000350, 0.0001014, 0.0227372, 0.0159566, -0.0634256, - -0.0485307, 0.0238021, -0.0623101, 0.3290626, -0.2744868, - -0.2762268, 0.6733935, 0.4608023, 0.0000292, -0.0119129, - -0.0107393, 0.0464098, 0.0344120, 0.0859595, -0.3674193, - -0.2670749, 0.7774072, -0.4649991, -0.2947517, 0.7166164, - 0.4890306}, + 0.0341165, -0.0131842, -0.0045474, 0.0016852, -0.0006315, + 0.0000292, 0.9609275, 0.3570209, 0.1676222, -0.0835377, + 0.0371747, -0.0119129, 0.0068733, 0.2516096, 0.1335414, + -0.0695053, 0.0315991, -0.0107393, 0.0013863, -1.1526401, + -0.5976714, 0.3075901, -0.1391048, 0.0464098, -0.0011885, + -0.1029109, -0.4346625, 0.2536983, -0.1111024, 0.0344120, + 0.0011064, -0.0127695, 0.4668267, 0.1503135, -0.2091749, + 0.0859595, -0.0007403, 0.0055944, 0.9293840, -1.4522977, + 1.0094573, -0.3674193, 0.0003585, -0.0009181, 0.0417890, + -0.0015770, 0.6240979, -0.2670749, -0.0003104, 0.0008509, + -0.0208257, 1.4684493, -1.9777161, 0.7774072, 0.0000583, + -0.0001609, 0.0018976, 0.0267628, 1.1542176, -0.4649991, + -0.0000389, 0.0000966, -0.0012839, -0.0098271, 0.2728694, + -0.2947517, 0.0000087, -0.0000202, 0.0002627, 0.0013465, + 0.0017622, 0.7166164, -0.0000036, 0.0000084, -0.0001055, + -0.0005222, -0.0000350, 0.4890306}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -4528,41 +2094,18 @@ static const std::map k00heavy{ 4.600151, 3.378836, 1.434936, 0.962057}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0341165, 0.9609275, 0.0068733, 0.0013863, -0.0011885, - 0.0011064, -0.0007403, 0.0003585, -0.0003104, 0.0000583, - -0.0000389, 0.0000087, -0.0000036, -0.0064626, -0.7587573, - -0.2533289, -0.0279196, 0.0186526, 0.0070199, -0.0098684, - -0.0019658, 0.0002409, -0.0001225, 0.0000222, -0.0000106, - 0.0061976, 0.4807398, 0.4887512, 0.1183975, -0.0303032, - 0.0103129, -0.0020116, 0.0006383, -0.0001485, 0.0199837, - 0.2393246, 0.3989225, -0.4013883, 0.8246315, 0.0164899, - -0.0131842, 0.3570209, 0.2516096, -1.1526401, -0.1029109, - -0.0127695, 0.0055944, -0.0009181, 0.0008509, -0.0001609, - 0.0000966, -0.0000202, 0.0000084, -0.0019930, -0.3891162, - -0.2484193, 0.8190471, 0.2541202, -0.0927949, 0.2246144, - 0.0132236, -0.0010616, 0.0003731, -0.0000563, 0.0000261, - -0.0025577, -0.2564407, -0.2947678, 0.1409257, 0.5729942, - 0.4192902, 0.0259087, -0.0024127, 0.0004005, -0.0045474, - 0.1676222, 0.1335414, -0.5976714, -0.4346625, 0.4668267, - 0.9293840, 0.0417890, -0.0208257, 0.0018976, -0.0012839, - 0.0002627, -0.0001055, 0.0006432, 0.1961518, 0.1322456, - -0.4991285, -0.3359387, 0.5089767, -0.2343160, 0.9052883, - 0.0161545, -0.0040087, 0.0004757, -0.0002207, 0.0009800, - 0.0929027, 0.1130701, -0.0842736, -0.2072524, -0.3041246, - 0.4251471, 0.6482395, 0.1595972, 0.0016852, -0.0835377, - -0.0695053, 0.3075901, 0.2536983, 0.1503135, -1.4522977, - -0.0015770, 1.4684493, 0.0267628, -0.0098271, 0.0013465, - -0.0005222, -0.0001589, -0.0837354, -0.0547555, 0.2292839, - 0.2003211, -0.0086403, 0.1417611, -1.1359968, 0.9326104, - 0.4395444, 0.0050712, -0.0011365, -0.0006315, 0.0371747, - 0.0315991, -0.1391048, -0.1111024, -0.2091749, 1.0094573, - 0.6240979, -1.9777161, 1.1542176, 0.2728694, 0.0017622, - -0.0000350, 0.0001014, 0.0227372, 0.0159566, -0.0634256, - -0.0485307, 0.0238021, -0.0623101, 0.3290626, -0.2744868, - -0.2762268, 0.6733935, 0.4608023, 0.0000292, -0.0119129, - -0.0107393, 0.0464098, 0.0344120, 0.0859595, -0.3674193, - -0.2670749, 0.7774072, -0.4649991, -0.2947517, 0.7166164, - 0.4890306}, + -0.0064626, -0.0019930, 0.0006432, -0.0001589, 0.0001014, + -0.7587573, -0.3891162, 0.1961518, -0.0837354, 0.0227372, + -0.2533289, -0.2484193, 0.1322456, -0.0547555, 0.0159566, + -0.0279196, 0.8190471, -0.4991285, 0.2292839, -0.0634256, + 0.0186526, 0.2541202, -0.3359387, 0.2003211, -0.0485307, + 0.0070199, -0.0927949, 0.5089767, -0.0086403, 0.0238021, + -0.0098684, 0.2246144, -0.2343160, 0.1417611, -0.0623101, + -0.0019658, 0.0132236, 0.9052883, -1.1359968, 0.3290626, + 0.0002409, -0.0010616, 0.0161545, 0.9326104, -0.2744868, + -0.0001225, 0.0003731, -0.0040087, 0.4395444, -0.2762268, + 0.0000222, -0.0000563, 0.0004757, 0.0050712, 0.6733935, + -0.0000106, 0.0000261, -0.0002207, -0.0011365, 0.4608023}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 0}), SlaterTypeAtomicShell( @@ -4572,83 +2115,20 @@ static const std::map k00heavy{ 2.334962}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - 0.0341165, 0.9609275, 0.0068733, 0.0013863, -0.0011885, - 0.0011064, -0.0007403, 0.0003585, -0.0003104, 0.0000583, - -0.0000389, 0.0000087, -0.0000036, -0.0064626, -0.7587573, - -0.2533289, -0.0279196, 0.0186526, 0.0070199, -0.0098684, - -0.0019658, 0.0002409, -0.0001225, 0.0000222, -0.0000106, - 0.0061976, 0.4807398, 0.4887512, 0.1183975, -0.0303032, - 0.0103129, -0.0020116, 0.0006383, -0.0001485, 0.0199837, - 0.2393246, 0.3989225, -0.4013883, 0.8246315, 0.0164899, - -0.0131842, 0.3570209, 0.2516096, -1.1526401, -0.1029109, - -0.0127695, 0.0055944, -0.0009181, 0.0008509, -0.0001609, - 0.0000966, -0.0000202, 0.0000084, -0.0019930, -0.3891162, - -0.2484193, 0.8190471, 0.2541202, -0.0927949, 0.2246144, - 0.0132236, -0.0010616, 0.0003731, -0.0000563, 0.0000261, - -0.0025577, -0.2564407, -0.2947678, 0.1409257, 0.5729942, - 0.4192902, 0.0259087, -0.0024127, 0.0004005, -0.0045474, - 0.1676222, 0.1335414, -0.5976714, -0.4346625, 0.4668267, - 0.9293840, 0.0417890, -0.0208257, 0.0018976, -0.0012839, - 0.0002627, -0.0001055, 0.0006432, 0.1961518, 0.1322456, - -0.4991285, -0.3359387, 0.5089767, -0.2343160, 0.9052883, - 0.0161545, -0.0040087, 0.0004757, -0.0002207, 0.0009800, - 0.0929027, 0.1130701, -0.0842736, -0.2072524, -0.3041246, - 0.4251471, 0.6482395, 0.1595972, 0.0016852, -0.0835377, - -0.0695053, 0.3075901, 0.2536983, 0.1503135, -1.4522977, - -0.0015770, 1.4684493, 0.0267628, -0.0098271, 0.0013465, - -0.0005222, -0.0001589, -0.0837354, -0.0547555, 0.2292839, - 0.2003211, -0.0086403, 0.1417611, -1.1359968, 0.9326104, - 0.4395444, 0.0050712, -0.0011365, -0.0006315, 0.0371747, - 0.0315991, -0.1391048, -0.1111024, -0.2091749, 1.0094573, - 0.6240979, -1.9777161, 1.1542176, 0.2728694, 0.0017622, - -0.0000350, 0.0001014, 0.0227372, 0.0159566, -0.0634256, - -0.0485307, 0.0238021, -0.0623101, 0.3290626, -0.2744868, - -0.2762268, 0.6733935, 0.4608023, 0.0000292, -0.0119129, - -0.0107393, 0.0464098, 0.0344120, 0.0859595, -0.3674193, - -0.2670749, 0.7774072, -0.4649991, -0.2947517, 0.7166164, - 0.4890306}, + 0.0061976, -0.0025577, 0.0009800, 0.4807398, -0.2564407, + 0.0929027, 0.4887512, -0.2947678, 0.1130701, 0.1183975, + 0.1409257, -0.0842736, -0.0303032, 0.5729942, -0.2072524, + 0.0103129, 0.4192902, -0.3041246, -0.0020116, 0.0259087, + 0.4251471, 0.0006383, -0.0024127, 0.6482395, -0.0001485, + 0.0004005, 0.1595972}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, std::vector{27.764767, 16.963291, 11.441274, 7.601823, 6.885683, 4.337840}, std::vector{4, 4, 4, 5, 4, 4}, - std::vector{ - 0.0341165, 0.9609275, 0.0068733, 0.0013863, -0.0011885, - 0.0011064, -0.0007403, 0.0003585, -0.0003104, 0.0000583, - -0.0000389, 0.0000087, -0.0000036, -0.0064626, -0.7587573, - -0.2533289, -0.0279196, 0.0186526, 0.0070199, -0.0098684, - -0.0019658, 0.0002409, -0.0001225, 0.0000222, -0.0000106, - 0.0061976, 0.4807398, 0.4887512, 0.1183975, -0.0303032, - 0.0103129, -0.0020116, 0.0006383, -0.0001485, 0.0199837, - 0.2393246, 0.3989225, -0.4013883, 0.8246315, 0.0164899, - -0.0131842, 0.3570209, 0.2516096, -1.1526401, -0.1029109, - -0.0127695, 0.0055944, -0.0009181, 0.0008509, -0.0001609, - 0.0000966, -0.0000202, 0.0000084, -0.0019930, -0.3891162, - -0.2484193, 0.8190471, 0.2541202, -0.0927949, 0.2246144, - 0.0132236, -0.0010616, 0.0003731, -0.0000563, 0.0000261, - -0.0025577, -0.2564407, -0.2947678, 0.1409257, 0.5729942, - 0.4192902, 0.0259087, -0.0024127, 0.0004005, -0.0045474, - 0.1676222, 0.1335414, -0.5976714, -0.4346625, 0.4668267, - 0.9293840, 0.0417890, -0.0208257, 0.0018976, -0.0012839, - 0.0002627, -0.0001055, 0.0006432, 0.1961518, 0.1322456, - -0.4991285, -0.3359387, 0.5089767, -0.2343160, 0.9052883, - 0.0161545, -0.0040087, 0.0004757, -0.0002207, 0.0009800, - 0.0929027, 0.1130701, -0.0842736, -0.2072524, -0.3041246, - 0.4251471, 0.6482395, 0.1595972, 0.0016852, -0.0835377, - -0.0695053, 0.3075901, 0.2536983, 0.1503135, -1.4522977, - -0.0015770, 1.4684493, 0.0267628, -0.0098271, 0.0013465, - -0.0005222, -0.0001589, -0.0837354, -0.0547555, 0.2292839, - 0.2003211, -0.0086403, 0.1417611, -1.1359968, 0.9326104, - 0.4395444, 0.0050712, -0.0011365, -0.0006315, 0.0371747, - 0.0315991, -0.1391048, -0.1111024, -0.2091749, 1.0094573, - 0.6240979, -1.9777161, 1.1542176, 0.2728694, 0.0017622, - -0.0000350, 0.0001014, 0.0227372, 0.0159566, -0.0634256, - -0.0485307, 0.0238021, -0.0623101, 0.3290626, -0.2744868, - -0.2762268, 0.6733935, 0.4608023, 0.0000292, -0.0119129, - -0.0107393, 0.0464098, 0.0344120, 0.0859595, -0.3674193, - -0.2670749, 0.7774072, -0.4649991, -0.2947517, 0.7166164, - 0.4890306}, + std::vector{0.0199837, 0.2393246, 0.3989225, + -0.4013883, 0.8246315, 0.0164899}, std::vector{7}, std::vector{7})})}, {84, SlaterTypeAtom( @@ -4669,41 +2149,22 @@ static const std::map k00heavy{ 1.311138}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3}, std::vector{ - .0335408, .9615019, .0068756, .0013521, -.0011684, - .0011211, -.0007610, .0003794, -.0003299, .0000625, - -.0000436, .0000106, -.0000041, -.0063816, -.7592460, - -.2525362, -.0281619, .0186763, .0071009, -.0098751, - -.0020497, .0002733, -.0001476, .0000249, -.0000103, - .0057382, .4765483, .4902017, .1227910, -.0320613, - .0109043, -.0021636, .0006820, -.0001524, .0200415, - .2474073, .4301177, -.3205019, .7061270, .0151366, - -.0132086, .3571771, .2522884, -1.1551544, -.1011324, - -.0123808, .0055687, -.0009340, .0008642, -.0001658, - .0001040, -.0000235, .0000091, -.0019674, -.3899429, - -.2484097, .8002590, .2686797, -.0967825, .2327227, - .0141570, -.0012369, .0004802, -.0000658, .0000267, - -.0023535, -.2556703, -.2975487, .1274900, .5706160, - .4318088, .0276584, -.0026435, .0003925, -.0045048, - .1678249, .1342005, -.6000423, -.4375175, .5051071, - .8955109, .0413751, -.0208043, .0018627, -.0013213, - .0002993, -.0001107, .0006349, .1973572, .1326497, - -.4857414, -.3423486, .5267164, -.2686136, .9121452, - .0173308, -.0048511, .0005101, -.0002152, .0009415, - .0957653, .1182219, -.0825814, -.2104055, -.3292536, - .4234817, .6691334, .1458308, .0017741, -.0840791, - -.0698208, .3092412, .2587271, .1361868, -1.4646827, - -.0309827, 1.5144703, .0284194, -.0112159, .0016712, - -.0006029, -.0001587, -.0857188, -.0558509, .2268617, - .2065815, -.0121839, .1704978, -1.1851851, .9634369, - .4232643, .0061022, -.0005230, -.0007062, .0379697, - .0321115, -.1416106, -.1155746, -.2107195, 1.0493009, - .6851864, -2.0872272, 1.2363985, .2042944, .0024488, - -.0000500, .0000931, .0249714, .0171766, -.0671607, - -.0558279, .0196048, -.0721005, .3755436, -.2966141, - -.3238386, .6651437, .5033076, .0000656, -.0127827, - -.0114235, .0495083, .0377170, .0919189, -.4029773, - -.3088320, .8665087, -.5170948, -.3256025, .7528444, - .4946105}, + .0335408, -.0132086, -.0045048, .0017741, -.0007062, + .0000656, .9615019, .3571771, .1678249, -.0840791, + .0379697, -.0127827, .0068756, .2522884, .1342005, + -.0698208, .0321115, -.0114235, .0013521, -1.1551544, + -.6000423, .3092412, -.1416106, .0495083, -.0011684, + -.1011324, -.4375175, .2587271, -.1155746, .0377170, + .0011211, -.0123808, .5051071, .1361868, -.2107195, + .0919189, -.0007610, .0055687, .8955109, -1.4646827, + 1.0493009, -.4029773, .0003794, -.0009340, .0413751, + -.0309827, .6851864, -.3088320, -.0003299, .0008642, + -.0208043, 1.5144703, -2.0872272, .8665087, .0000625, + -.0001658, .0018627, .0284194, 1.2363985, -.5170948, + -.0000436, .0001040, -.0013213, -.0112159, .2042944, + -.3256025, .0000106, -.0000235, .0002993, .0016712, + .0024488, .7528444, -.0000041, .0000091, -.0001107, + -.0006029, -.0000500, .4946105}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -4713,41 +2174,18 @@ static const std::map k00heavy{ 4.710557, 3.530875, 1.603240, 1.031749}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - .0335408, .9615019, .0068756, .0013521, -.0011684, - .0011211, -.0007610, .0003794, -.0003299, .0000625, - -.0000436, .0000106, -.0000041, -.0063816, -.7592460, - -.2525362, -.0281619, .0186763, .0071009, -.0098751, - -.0020497, .0002733, -.0001476, .0000249, -.0000103, - .0057382, .4765483, .4902017, .1227910, -.0320613, - .0109043, -.0021636, .0006820, -.0001524, .0200415, - .2474073, .4301177, -.3205019, .7061270, .0151366, - -.0132086, .3571771, .2522884, -1.1551544, -.1011324, - -.0123808, .0055687, -.0009340, .0008642, -.0001658, - .0001040, -.0000235, .0000091, -.0019674, -.3899429, - -.2484097, .8002590, .2686797, -.0967825, .2327227, - .0141570, -.0012369, .0004802, -.0000658, .0000267, - -.0023535, -.2556703, -.2975487, .1274900, .5706160, - .4318088, .0276584, -.0026435, .0003925, -.0045048, - .1678249, .1342005, -.6000423, -.4375175, .5051071, - .8955109, .0413751, -.0208043, .0018627, -.0013213, - .0002993, -.0001107, .0006349, .1973572, .1326497, - -.4857414, -.3423486, .5267164, -.2686136, .9121452, - .0173308, -.0048511, .0005101, -.0002152, .0009415, - .0957653, .1182219, -.0825814, -.2104055, -.3292536, - .4234817, .6691334, .1458308, .0017741, -.0840791, - -.0698208, .3092412, .2587271, .1361868, -1.4646827, - -.0309827, 1.5144703, .0284194, -.0112159, .0016712, - -.0006029, -.0001587, -.0857188, -.0558509, .2268617, - .2065815, -.0121839, .1704978, -1.1851851, .9634369, - .4232643, .0061022, -.0005230, -.0007062, .0379697, - .0321115, -.1416106, -.1155746, -.2107195, 1.0493009, - .6851864, -2.0872272, 1.2363985, .2042944, .0024488, - -.0000500, .0000931, .0249714, .0171766, -.0671607, - -.0558279, .0196048, -.0721005, .3755436, -.2966141, - -.3238386, .6651437, .5033076, .0000656, -.0127827, - -.0114235, .0495083, .0377170, .0919189, -.4029773, - -.3088320, .8665087, -.5170948, -.3256025, .7528444, - .4946105}, + -.0063816, -.0019674, .0006349, -.0001587, .0000931, + -.7592460, -.3899429, .1973572, -.0857188, .0249714, + -.2525362, -.2484097, .1326497, -.0558509, .0171766, + -.0281619, .8002590, -.4857414, .2268617, -.0671607, + .0186763, .2686797, -.3423486, .2065815, -.0558279, + .0071009, -.0967825, .5267164, -.0121839, .0196048, + -.0098751, .2327227, -.2686136, .1704978, -.0721005, + -.0020497, .0141570, .9121452, -1.1851851, .3755436, + .0002733, -.0012369, .0173308, .9634369, -.2966141, + -.0001476, .0004802, -.0048511, .4232643, -.3238386, + .0000249, -.0000658, .0005101, .0061022, .6651437, + -.0000103, .0000267, -.0002152, -.0005230, .5033076}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 1}), SlaterTypeAtomicShell( @@ -4756,84 +2194,21 @@ static const std::map k00heavy{ 12.359076, 9.303793, 5.946018, 3.885400, 2.463053}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector{ - .0335408, .9615019, .0068756, .0013521, -.0011684, - .0011211, -.0007610, .0003794, -.0003299, .0000625, - -.0000436, .0000106, -.0000041, -.0063816, -.7592460, - -.2525362, -.0281619, .0186763, .0071009, -.0098751, - -.0020497, .0002733, -.0001476, .0000249, -.0000103, - .0057382, .4765483, .4902017, .1227910, -.0320613, - .0109043, -.0021636, .0006820, -.0001524, .0200415, - .2474073, .4301177, -.3205019, .7061270, .0151366, - -.0132086, .3571771, .2522884, -1.1551544, -.1011324, - -.0123808, .0055687, -.0009340, .0008642, -.0001658, - .0001040, -.0000235, .0000091, -.0019674, -.3899429, - -.2484097, .8002590, .2686797, -.0967825, .2327227, - .0141570, -.0012369, .0004802, -.0000658, .0000267, - -.0023535, -.2556703, -.2975487, .1274900, .5706160, - .4318088, .0276584, -.0026435, .0003925, -.0045048, - .1678249, .1342005, -.6000423, -.4375175, .5051071, - .8955109, .0413751, -.0208043, .0018627, -.0013213, - .0002993, -.0001107, .0006349, .1973572, .1326497, - -.4857414, -.3423486, .5267164, -.2686136, .9121452, - .0173308, -.0048511, .0005101, -.0002152, .0009415, - .0957653, .1182219, -.0825814, -.2104055, -.3292536, - .4234817, .6691334, .1458308, .0017741, -.0840791, - -.0698208, .3092412, .2587271, .1361868, -1.4646827, - -.0309827, 1.5144703, .0284194, -.0112159, .0016712, - -.0006029, -.0001587, -.0857188, -.0558509, .2268617, - .2065815, -.0121839, .1704978, -1.1851851, .9634369, - .4232643, .0061022, -.0005230, -.0007062, .0379697, - .0321115, -.1416106, -.1155746, -.2107195, 1.0493009, - .6851864, -2.0872272, 1.2363985, .2042944, .0024488, - -.0000500, .0000931, .0249714, .0171766, -.0671607, - -.0558279, .0196048, -.0721005, .3755436, -.2966141, - -.3238386, .6651437, .5033076, .0000656, -.0127827, - -.0114235, .0495083, .0377170, .0919189, -.4029773, - -.3088320, .8665087, -.5170948, -.3256025, .7528444, - .4946105}, + std::vector{.0057382, -.0023535, .0009415, .4765483, + -.2556703, .0957653, .4902017, -.2975487, + .1182219, .1227910, .1274900, -.0825814, + -.0320613, .5706160, -.2104055, .0109043, + .4318088, -.3292536, -.0021636, .0276584, + .4234817, .0006820, -.0026435, .6691334, + -.0001524, .0003925, .1458308}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, std::vector{28.178564, 17.204040, 11.459603, 7.676215, 6.997082, 4.545544}, std::vector{4, 4, 4, 5, 4, 4}, - std::vector{ - .0335408, .9615019, .0068756, .0013521, -.0011684, - .0011211, -.0007610, .0003794, -.0003299, .0000625, - -.0000436, .0000106, -.0000041, -.0063816, -.7592460, - -.2525362, -.0281619, .0186763, .0071009, -.0098751, - -.0020497, .0002733, -.0001476, .0000249, -.0000103, - .0057382, .4765483, .4902017, .1227910, -.0320613, - .0109043, -.0021636, .0006820, -.0001524, .0200415, - .2474073, .4301177, -.3205019, .7061270, .0151366, - -.0132086, .3571771, .2522884, -1.1551544, -.1011324, - -.0123808, .0055687, -.0009340, .0008642, -.0001658, - .0001040, -.0000235, .0000091, -.0019674, -.3899429, - -.2484097, .8002590, .2686797, -.0967825, .2327227, - .0141570, -.0012369, .0004802, -.0000658, .0000267, - -.0023535, -.2556703, -.2975487, .1274900, .5706160, - .4318088, .0276584, -.0026435, .0003925, -.0045048, - .1678249, .1342005, -.6000423, -.4375175, .5051071, - .8955109, .0413751, -.0208043, .0018627, -.0013213, - .0002993, -.0001107, .0006349, .1973572, .1326497, - -.4857414, -.3423486, .5267164, -.2686136, .9121452, - .0173308, -.0048511, .0005101, -.0002152, .0009415, - .0957653, .1182219, -.0825814, -.2104055, -.3292536, - .4234817, .6691334, .1458308, .0017741, -.0840791, - -.0698208, .3092412, .2587271, .1361868, -1.4646827, - -.0309827, 1.5144703, .0284194, -.0112159, .0016712, - -.0006029, -.0001587, -.0857188, -.0558509, .2268617, - .2065815, -.0121839, .1704978, -1.1851851, .9634369, - .4232643, .0061022, -.0005230, -.0007062, .0379697, - .0321115, -.1416106, -.1155746, -.2107195, 1.0493009, - .6851864, -2.0872272, 1.2363985, .2042944, .0024488, - -.0000500, .0000931, .0249714, .0171766, -.0671607, - -.0558279, .0196048, -.0721005, .3755436, -.2966141, - -.3238386, .6651437, .5033076, .0000656, -.0127827, - -.0114235, .0495083, .0377170, .0919189, -.4029773, - -.3088320, .8665087, -.5170948, -.3256025, .7528444, - .4946105}, + std::vector{.0200415, .2474073, .4301177, -.3205019, + .7061270, .0151366}, std::vector{7}, std::vector{7})})}, {85, SlaterTypeAtom( @@ -4854,41 +2229,22 @@ static const std::map k00heavy{ 1.407323}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3}, std::vector{ - .0332539, .9617942, .0068748, .0013090, -.0011376, - .0011100, -.0007588, .0003992, -.0003512, .0000696, - -.0000505, .0000123, -.0000045, -.0062490, -.7574734, - -.2538335, -.0292880, .0192391, .0075516, -.0102374, - -.0021982, .0003212, -.0001814, .0000296, -.0000111, - .0053403, .4733143, .4914435, .1264566, -.0341821, - .0117780, -.0023889, .0007335, -.0001555, .0199313, - .2520908, .4552758, -.2580323, .6140219, .0147295, - -.0132611, .3573754, .2527617, -1.1579306, -.0987201, - -.0121631, .0055686, -.0009848, .0009134, -.0001828, - .0001198, -.0000267, .0000098, -.0019388, -.3895107, - -.2485208, .7771505, .2861947, -.1079335, .2472330, - .0157603, -.0015395, .0006590, -.0000877, .0000329, - -.0021762, -.2553726, -.3002285, .1187754, .5691878, - .4388858, .0296509, -.0027925, .0003621, -.0045107, - .1680981, .1346376, -.6022614, -.4403680, .5393304, - .8659456, .0407013, -.0207425, .0018652, -.0013795, - .0003135, -.0001078, .0006246, .1979189, .1329574, - -.4691949, -.3498446, .5641122, -.3049989, .9018454, - .0177679, -.0053807, .0005156, -.0002131, .0009046, - .0985443, .1230827, -.0826159, -.2121996, -.3541969, - .4155763, .6923676, .1384108, .0018432, -.0845897, - -.0701147, .3110138, .2630913, .1215167, -1.4765875, - -.0602258, 1.5606882, .0308147, -.0130400, .0018798, - -.0006396, -.0001591, -.0873686, -.0569077, .2219954, - .2120916, -.0329344, .2050841, -1.2239384, 1.0044047, - .3997921, .0074286, -.0000056, -.0007539, .0387139, - .0326496, -.1442413, -.1193767, -.2128304, 1.0930937, - .7598802, -2.2158759, 1.2910016, .1649685, .0046114, - -.0003687, .0000880, .0270169, .0183706, -.0696780, - -.0624260, .0226124, -.0857368, .4179668, -.3191468, - -.3710492, .6788741, .5205260, .0000881, -.0135492, - -.0120534, .0523611, .0405555, .0976171, -.4386258, - -.3560886, .9606495, -.5438141, -.3757999, .7766703, - .5104669}, + .0332539, -.0132611, -.0045107, .0018432, -.0007539, + .0000881, .9617942, .3573754, .1680981, -.0845897, + .0387139, -.0135492, .0068748, .2527617, .1346376, + -.0701147, .0326496, -.0120534, .0013090, -1.1579306, + -.6022614, .3110138, -.1442413, .0523611, -.0011376, + -.0987201, -.4403680, .2630913, -.1193767, .0405555, + .0011100, -.0121631, .5393304, .1215167, -.2128304, + .0976171, -.0007588, .0055686, .8659456, -1.4765875, + 1.0930937, -.4386258, .0003992, -.0009848, .0407013, + -.0602258, .7598802, -.3560886, -.0003512, .0009134, + -.0207425, 1.5606882, -2.2158759, .9606495, .0000696, + -.0001828, .0018652, .0308147, 1.2910016, -.5438141, + -.0000505, .0001198, -.0013795, -.0130400, .1649685, + -.3757999, .0000123, -.0000267, .0003135, .0018798, + .0046114, .7766703, -.0000045, .0000098, -.0001078, + -.0006396, -.0003687, .5104669}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -4898,41 +2254,18 @@ static const std::map k00heavy{ 4.822702, 3.674635, 1.751098, 1.110812}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - .0332539, .9617942, .0068748, .0013090, -.0011376, - .0011100, -.0007588, .0003992, -.0003512, .0000696, - -.0000505, .0000123, -.0000045, -.0062490, -.7574734, - -.2538335, -.0292880, .0192391, .0075516, -.0102374, - -.0021982, .0003212, -.0001814, .0000296, -.0000111, - .0053403, .4733143, .4914435, .1264566, -.0341821, - .0117780, -.0023889, .0007335, -.0001555, .0199313, - .2520908, .4552758, -.2580323, .6140219, .0147295, - -.0132611, .3573754, .2527617, -1.1579306, -.0987201, - -.0121631, .0055686, -.0009848, .0009134, -.0001828, - .0001198, -.0000267, .0000098, -.0019388, -.3895107, - -.2485208, .7771505, .2861947, -.1079335, .2472330, - .0157603, -.0015395, .0006590, -.0000877, .0000329, - -.0021762, -.2553726, -.3002285, .1187754, .5691878, - .4388858, .0296509, -.0027925, .0003621, -.0045107, - .1680981, .1346376, -.6022614, -.4403680, .5393304, - .8659456, .0407013, -.0207425, .0018652, -.0013795, - .0003135, -.0001078, .0006246, .1979189, .1329574, - -.4691949, -.3498446, .5641122, -.3049989, .9018454, - .0177679, -.0053807, .0005156, -.0002131, .0009046, - .0985443, .1230827, -.0826159, -.2121996, -.3541969, - .4155763, .6923676, .1384108, .0018432, -.0845897, - -.0701147, .3110138, .2630913, .1215167, -1.4765875, - -.0602258, 1.5606882, .0308147, -.0130400, .0018798, - -.0006396, -.0001591, -.0873686, -.0569077, .2219954, - .2120916, -.0329344, .2050841, -1.2239384, 1.0044047, - .3997921, .0074286, -.0000056, -.0007539, .0387139, - .0326496, -.1442413, -.1193767, -.2128304, 1.0930937, - .7598802, -2.2158759, 1.2910016, .1649685, .0046114, - -.0003687, .0000880, .0270169, .0183706, -.0696780, - -.0624260, .0226124, -.0857368, .4179668, -.3191468, - -.3710492, .6788741, .5205260, .0000881, -.0135492, - -.0120534, .0523611, .0405555, .0976171, -.4386258, - -.3560886, .9606495, -.5438141, -.3757999, .7766703, - .5104669}, + -.0062490, -.0019388, .0006246, -.0001591, .0000880, + -.7574734, -.3895107, .1979189, -.0873686, .0270169, + -.2538335, -.2485208, .1329574, -.0569077, .0183706, + -.0292880, .7771505, -.4691949, .2219954, -.0696780, + .0192391, .2861947, -.3498446, .2120916, -.0624260, + .0075516, -.1079335, .5641122, -.0329344, .0226124, + -.0102374, .2472330, -.3049989, .2050841, -.0857368, + -.0021982, .0157603, .9018454, -1.2239384, .4179668, + .0003212, -.0015395, .0177679, 1.0044047, -.3191468, + -.0001814, .0006590, -.0053807, .3997921, -.3710492, + .0000296, -.0000877, .0005156, .0074286, .6788741, + -.0000111, .0000329, -.0002131, -.0000056, .5205260}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 2}), SlaterTypeAtomicShell( @@ -4941,84 +2274,21 @@ static const std::map k00heavy{ 12.631391, 9.553285, 6.184273, 4.084597, 2.594201}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector{ - .0332539, .9617942, .0068748, .0013090, -.0011376, - .0011100, -.0007588, .0003992, -.0003512, .0000696, - -.0000505, .0000123, -.0000045, -.0062490, -.7574734, - -.2538335, -.0292880, .0192391, .0075516, -.0102374, - -.0021982, .0003212, -.0001814, .0000296, -.0000111, - .0053403, .4733143, .4914435, .1264566, -.0341821, - .0117780, -.0023889, .0007335, -.0001555, .0199313, - .2520908, .4552758, -.2580323, .6140219, .0147295, - -.0132611, .3573754, .2527617, -1.1579306, -.0987201, - -.0121631, .0055686, -.0009848, .0009134, -.0001828, - .0001198, -.0000267, .0000098, -.0019388, -.3895107, - -.2485208, .7771505, .2861947, -.1079335, .2472330, - .0157603, -.0015395, .0006590, -.0000877, .0000329, - -.0021762, -.2553726, -.3002285, .1187754, .5691878, - .4388858, .0296509, -.0027925, .0003621, -.0045107, - .1680981, .1346376, -.6022614, -.4403680, .5393304, - .8659456, .0407013, -.0207425, .0018652, -.0013795, - .0003135, -.0001078, .0006246, .1979189, .1329574, - -.4691949, -.3498446, .5641122, -.3049989, .9018454, - .0177679, -.0053807, .0005156, -.0002131, .0009046, - .0985443, .1230827, -.0826159, -.2121996, -.3541969, - .4155763, .6923676, .1384108, .0018432, -.0845897, - -.0701147, .3110138, .2630913, .1215167, -1.4765875, - -.0602258, 1.5606882, .0308147, -.0130400, .0018798, - -.0006396, -.0001591, -.0873686, -.0569077, .2219954, - .2120916, -.0329344, .2050841, -1.2239384, 1.0044047, - .3997921, .0074286, -.0000056, -.0007539, .0387139, - .0326496, -.1442413, -.1193767, -.2128304, 1.0930937, - .7598802, -2.2158759, 1.2910016, .1649685, .0046114, - -.0003687, .0000880, .0270169, .0183706, -.0696780, - -.0624260, .0226124, -.0857368, .4179668, -.3191468, - -.3710492, .6788741, .5205260, .0000881, -.0135492, - -.0120534, .0523611, .0405555, .0976171, -.4386258, - -.3560886, .9606495, -.5438141, -.3757999, .7766703, - .5104669}, + std::vector{.0053403, -.0021762, .0009046, .4733143, + -.2553726, .0985443, .4914435, -.3002285, + .1230827, .1264566, .1187754, -.0826159, + -.0341821, .5691878, -.2121996, .0117780, + .4388858, -.3541969, -.0023889, .0296509, + .4155763, .0007335, -.0027925, .6923676, + -.0001555, .0003621, .1384108}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, std::vector{28.618551, 17.482248, 11.555443, 7.769969, 7.135223, 4.780973}, std::vector{4, 4, 4, 5, 4, 4}, - std::vector{ - .0332539, .9617942, .0068748, .0013090, -.0011376, - .0011100, -.0007588, .0003992, -.0003512, .0000696, - -.0000505, .0000123, -.0000045, -.0062490, -.7574734, - -.2538335, -.0292880, .0192391, .0075516, -.0102374, - -.0021982, .0003212, -.0001814, .0000296, -.0000111, - .0053403, .4733143, .4914435, .1264566, -.0341821, - .0117780, -.0023889, .0007335, -.0001555, .0199313, - .2520908, .4552758, -.2580323, .6140219, .0147295, - -.0132611, .3573754, .2527617, -1.1579306, -.0987201, - -.0121631, .0055686, -.0009848, .0009134, -.0001828, - .0001198, -.0000267, .0000098, -.0019388, -.3895107, - -.2485208, .7771505, .2861947, -.1079335, .2472330, - .0157603, -.0015395, .0006590, -.0000877, .0000329, - -.0021762, -.2553726, -.3002285, .1187754, .5691878, - .4388858, .0296509, -.0027925, .0003621, -.0045107, - .1680981, .1346376, -.6022614, -.4403680, .5393304, - .8659456, .0407013, -.0207425, .0018652, -.0013795, - .0003135, -.0001078, .0006246, .1979189, .1329574, - -.4691949, -.3498446, .5641122, -.3049989, .9018454, - .0177679, -.0053807, .0005156, -.0002131, .0009046, - .0985443, .1230827, -.0826159, -.2121996, -.3541969, - .4155763, .6923676, .1384108, .0018432, -.0845897, - -.0701147, .3110138, .2630913, .1215167, -1.4765875, - -.0602258, 1.5606882, .0308147, -.0130400, .0018798, - -.0006396, -.0001591, -.0873686, -.0569077, .2219954, - .2120916, -.0329344, .2050841, -1.2239384, 1.0044047, - .3997921, .0074286, -.0000056, -.0007539, .0387139, - .0326496, -.1442413, -.1193767, -.2128304, 1.0930937, - .7598802, -2.2158759, 1.2910016, .1649685, .0046114, - -.0003687, .0000880, .0270169, .0183706, -.0696780, - -.0624260, .0226124, -.0857368, .4179668, -.3191468, - -.3710492, .6788741, .5205260, .0000881, -.0135492, - -.0120534, .0523611, .0405555, .0976171, -.4386258, - -.3560886, .9606495, -.5438141, -.3757999, .7766703, - .5104669}, + std::vector{.0199313, .2520908, .4552758, -.2580323, + .6140219, .0147295}, std::vector{7}, std::vector{7})})}, {86, SlaterTypeAtom( @@ -5039,41 +2309,22 @@ static const std::map k00heavy{ 1.500547}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3}, std::vector{ - .0329517, .9621167, .0068459, .0012889, -.0011281, - .0011231, -.0007716, .0004377, -.0003925, .0000864, - -.0000650, .0000137, -.0000048, -.0060839, -.7571905, - -.2541249, -.0293931, .0190970, .0074416, -.0097954, - -.0024121, .0003923, -.0002254, .0000328, -.0000118, - .0048754, .4690494, .4931618, .1307111, -.0360688, - .0125107, -.0025997, .0007947, -.0001606, .0196357, - .2541992, .4806186, -.2542278, .5847619, .0099519, - -.0132734, .3575218, .2530795, -1.1614697, -.0951595, - -.0122719, .0057686, -.0011489, .0010701, -.0002351, - .0001625, -.0000312, .0000112, -.0018905, -.3898567, - -.2490845, .7684302, .2948713, -.1090586, .2464512, - .0185618, -.0020462, .0009345, -.0001130, .0000390, - -.0019690, -.2544344, -.3030732, .1072420, .5705827, - .4463191, .0308617, -.0029764, .0003347, -.0044568, - .1682829, .1350895, -.6050995, -.4424084, .5781020, - .8318804, .0404208, -.0212498, .0020892, -.0016019, - .0003177, -.0001052, .0006080, .1988549, .1336683, - -.4647665, -.3566654, .5929499, -.2976463, .8663973, - .0182063, -.0057488, .0004838, -.0001703, .0008485, - .1008496, .1277505, -.0804229, -.2166253, -.3757659, - .4139341, .7097149, .1298232, .0019112, -.0850950, - -.0703500, .3129572, .2675298, .1024904, -1.4863022, - -.0909855, 1.6097908, .0352439, -.0163650, .0019142, - -.0006415, -.0001628, -.0891800, -.0582923, .2226259, - .2168487, -.0484333, .2237719, -1.2638682, .9945500, - .4358856, .0080774, -.0010911, -.0007871, .0394232, - .0331817, -.1469808, -.1230271, -.2149576, 1.1426708, - .8500038, -2.3660702, 1.3240326, .1479778, .0078868, - -.0008856, .0000892, .0287190, .0195278, -.0727009, - -.0669716, .0284913, -.0953641, .4509851, -.3030347, - -.4464629, .6989789, .5241515, .0000927, -.0142277, - -.0126558, .0550904, .0430876, .1033738, -.4758569, - -.4082278, 1.0595089, -.5302389, -.4523669, .7912280, - .5253702}, + .0329517, -.0132734, -.0044568, .0019112, -.0007871, + .0000927, .9621167, .3575218, .1682829, -.0850950, + .0394232, -.0142277, .0068459, .2530795, .1350895, + -.0703500, .0331817, -.0126558, .0012889, -1.1614697, + -.6050995, .3129572, -.1469808, .0550904, -.0011281, + -.0951595, -.4424084, .2675298, -.1230271, .0430876, + .0011231, -.0122719, .5781020, .1024904, -.2149576, + .1033738, -.0007716, .0057686, .8318804, -1.4863022, + 1.1426708, -.4758569, .0004377, -.0011489, .0404208, + -.0909855, .8500038, -.4082278, -.0003925, .0010701, + -.0212498, 1.6097908, -2.3660702, 1.0595089, .0000864, + -.0002351, .0020892, .0352439, 1.3240326, -.5302389, + -.0000650, .0001625, -.0016019, -.0163650, .1479778, + -.4523669, .0000137, -.0000312, .0003177, .0019142, + .0078868, .7912280, -.0000048, .0000112, -.0001052, + -.0006415, -.0008856, .5253702}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -5083,41 +2334,18 @@ static const std::map k00heavy{ 4.991556, 3.885248, 1.877545, 1.190797}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - .0329517, .9621167, .0068459, .0012889, -.0011281, - .0011231, -.0007716, .0004377, -.0003925, .0000864, - -.0000650, .0000137, -.0000048, -.0060839, -.7571905, - -.2541249, -.0293931, .0190970, .0074416, -.0097954, - -.0024121, .0003923, -.0002254, .0000328, -.0000118, - .0048754, .4690494, .4931618, .1307111, -.0360688, - .0125107, -.0025997, .0007947, -.0001606, .0196357, - .2541992, .4806186, -.2542278, .5847619, .0099519, - -.0132734, .3575218, .2530795, -1.1614697, -.0951595, - -.0122719, .0057686, -.0011489, .0010701, -.0002351, - .0001625, -.0000312, .0000112, -.0018905, -.3898567, - -.2490845, .7684302, .2948713, -.1090586, .2464512, - .0185618, -.0020462, .0009345, -.0001130, .0000390, - -.0019690, -.2544344, -.3030732, .1072420, .5705827, - .4463191, .0308617, -.0029764, .0003347, -.0044568, - .1682829, .1350895, -.6050995, -.4424084, .5781020, - .8318804, .0404208, -.0212498, .0020892, -.0016019, - .0003177, -.0001052, .0006080, .1988549, .1336683, - -.4647665, -.3566654, .5929499, -.2976463, .8663973, - .0182063, -.0057488, .0004838, -.0001703, .0008485, - .1008496, .1277505, -.0804229, -.2166253, -.3757659, - .4139341, .7097149, .1298232, .0019112, -.0850950, - -.0703500, .3129572, .2675298, .1024904, -1.4863022, - -.0909855, 1.6097908, .0352439, -.0163650, .0019142, - -.0006415, -.0001628, -.0891800, -.0582923, .2226259, - .2168487, -.0484333, .2237719, -1.2638682, .9945500, - .4358856, .0080774, -.0010911, -.0007871, .0394232, - .0331817, -.1469808, -.1230271, -.2149576, 1.1426708, - .8500038, -2.3660702, 1.3240326, .1479778, .0078868, - -.0008856, .0000892, .0287190, .0195278, -.0727009, - -.0669716, .0284913, -.0953641, .4509851, -.3030347, - -.4464629, .6989789, .5241515, .0000927, -.0142277, - -.0126558, .0550904, .0430876, .1033738, -.4758569, - -.4082278, 1.0595089, -.5302389, -.4523669, .7912280, - .5253702}, + -.0060839, -.0018905, .0006080, -.0001628, .0000892, + -.7571905, -.3898567, .1988549, -.0891800, .0287190, + -.2541249, -.2490845, .1336683, -.0582923, .0195278, + -.0293931, .7684302, -.4647665, .2226259, -.0727009, + .0190970, .2948713, -.3566654, .2168487, -.0669716, + .0074416, -.1090586, .5929499, -.0484333, .0284913, + -.0097954, .2464512, -.2976463, .2237719, -.0953641, + -.0024121, .0185618, .8663973, -1.2638682, .4509851, + .0003923, -.0020462, .0182063, .9945500, -.3030347, + -.0002254, .0009345, -.0057488, .4358856, -.4464629, + .0000328, -.0001130, .0004838, .0080774, .6989789, + -.0000118, .0000390, -.0001703, -.0010911, .5241515}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( @@ -5126,84 +2354,21 @@ static const std::map k00heavy{ 12.915741, 9.793952, 6.388020, 4.266585, 2.711132}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector{ - .0329517, .9621167, .0068459, .0012889, -.0011281, - .0011231, -.0007716, .0004377, -.0003925, .0000864, - -.0000650, .0000137, -.0000048, -.0060839, -.7571905, - -.2541249, -.0293931, .0190970, .0074416, -.0097954, - -.0024121, .0003923, -.0002254, .0000328, -.0000118, - .0048754, .4690494, .4931618, .1307111, -.0360688, - .0125107, -.0025997, .0007947, -.0001606, .0196357, - .2541992, .4806186, -.2542278, .5847619, .0099519, - -.0132734, .3575218, .2530795, -1.1614697, -.0951595, - -.0122719, .0057686, -.0011489, .0010701, -.0002351, - .0001625, -.0000312, .0000112, -.0018905, -.3898567, - -.2490845, .7684302, .2948713, -.1090586, .2464512, - .0185618, -.0020462, .0009345, -.0001130, .0000390, - -.0019690, -.2544344, -.3030732, .1072420, .5705827, - .4463191, .0308617, -.0029764, .0003347, -.0044568, - .1682829, .1350895, -.6050995, -.4424084, .5781020, - .8318804, .0404208, -.0212498, .0020892, -.0016019, - .0003177, -.0001052, .0006080, .1988549, .1336683, - -.4647665, -.3566654, .5929499, -.2976463, .8663973, - .0182063, -.0057488, .0004838, -.0001703, .0008485, - .1008496, .1277505, -.0804229, -.2166253, -.3757659, - .4139341, .7097149, .1298232, .0019112, -.0850950, - -.0703500, .3129572, .2675298, .1024904, -1.4863022, - -.0909855, 1.6097908, .0352439, -.0163650, .0019142, - -.0006415, -.0001628, -.0891800, -.0582923, .2226259, - .2168487, -.0484333, .2237719, -1.2638682, .9945500, - .4358856, .0080774, -.0010911, -.0007871, .0394232, - .0331817, -.1469808, -.1230271, -.2149576, 1.1426708, - .8500038, -2.3660702, 1.3240326, .1479778, .0078868, - -.0008856, .0000892, .0287190, .0195278, -.0727009, - -.0669716, .0284913, -.0953641, .4509851, -.3030347, - -.4464629, .6989789, .5241515, .0000927, -.0142277, - -.0126558, .0550904, .0430876, .1033738, -.4758569, - -.4082278, 1.0595089, -.5302389, -.4523669, .7912280, - .5253702}, + std::vector{.0048754, -.0019690, .0008485, .4690494, + -.2544344, .1008496, .4931618, -.3030732, + .1277505, .1307111, .1072420, -.0804229, + -.0360688, .5705827, -.2166253, .0125107, + .4463191, -.3757659, -.0025997, .0308617, + .4139341, .0007947, -.0029764, .7097149, + -.0001606, .0003347, .1298232}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, std::vector{29.091519, 17.792862, 11.693545, 7.686730, 7.106004, 4.841159}, std::vector{4, 4, 4, 5, 4, 4}, - std::vector{ - .0329517, .9621167, .0068459, .0012889, -.0011281, - .0011231, -.0007716, .0004377, -.0003925, .0000864, - -.0000650, .0000137, -.0000048, -.0060839, -.7571905, - -.2541249, -.0293931, .0190970, .0074416, -.0097954, - -.0024121, .0003923, -.0002254, .0000328, -.0000118, - .0048754, .4690494, .4931618, .1307111, -.0360688, - .0125107, -.0025997, .0007947, -.0001606, .0196357, - .2541992, .4806186, -.2542278, .5847619, .0099519, - -.0132734, .3575218, .2530795, -1.1614697, -.0951595, - -.0122719, .0057686, -.0011489, .0010701, -.0002351, - .0001625, -.0000312, .0000112, -.0018905, -.3898567, - -.2490845, .7684302, .2948713, -.1090586, .2464512, - .0185618, -.0020462, .0009345, -.0001130, .0000390, - -.0019690, -.2544344, -.3030732, .1072420, .5705827, - .4463191, .0308617, -.0029764, .0003347, -.0044568, - .1682829, .1350895, -.6050995, -.4424084, .5781020, - .8318804, .0404208, -.0212498, .0020892, -.0016019, - .0003177, -.0001052, .0006080, .1988549, .1336683, - -.4647665, -.3566654, .5929499, -.2976463, .8663973, - .0182063, -.0057488, .0004838, -.0001703, .0008485, - .1008496, .1277505, -.0804229, -.2166253, -.3757659, - .4139341, .7097149, .1298232, .0019112, -.0850950, - -.0703500, .3129572, .2675298, .1024904, -1.4863022, - -.0909855, 1.6097908, .0352439, -.0163650, .0019142, - -.0006415, -.0001628, -.0891800, -.0582923, .2226259, - .2168487, -.0484333, .2237719, -1.2638682, .9945500, - .4358856, .0080774, -.0010911, -.0007871, .0394232, - .0331817, -.1469808, -.1230271, -.2149576, 1.1426708, - .8500038, -2.3660702, 1.3240326, .1479778, .0078868, - -.0008856, .0000892, .0287190, .0195278, -.0727009, - -.0669716, .0284913, -.0953641, .4509851, -.3030347, - -.4464629, .6989789, .5241515, .0000927, -.0142277, - -.0126558, .0550904, .0430876, .1033738, -.4758569, - -.4082278, 1.0595089, -.5302389, -.4523669, .7912280, - .5253702}, + std::vector{.0196357, .2541992, .4806186, -.2542278, + .5847619, .0099519}, std::vector{7}, std::vector{7})})}, {87, SlaterTypeAtom( @@ -5225,191 +2390,72 @@ static const std::map k00heavy{ .557011, .310522}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .1049016, .8960690, -.0011166, .0031237, -.0025475, - .0023280, -.0015781, -.0005334, .0006894, .0002513, - -.0001689, .0000394, -.0000185, .0000021, -.0000010, - -.0057213, -.7533186, -.2581576, -.0301821, .0192319, - .0075680, -.0095320, -.0026709, .0004928, -.0002795, - .0000382, -.0000159, .0044859, .4662720, .4952756, - .1361156, -.0430281, .0155601, -.0033399, .0009553, - -.0001897, .0188665, .2488374, .4753176, -.2872011, - .6289353, .0054266, .0301072, -.3859513, -.2523583, - 1.1731369, .1015472, .0013850, -.0001159, .0002397, - -.0004536, -.0000293, .0000265, -.0000072, .0000030, - -.0000003, .0000002, -.0017966, -.3881639, -.2504987, - .7528279, .3093042, -.1174084, .2515588, .0225049, - -.0028907, .0013540, -.0001541, .0000618, -.0017858, - -.2543195, -.3058970, .1060475, .5548491, .4560006, - .0375433, -.0031326, .0003250, -.0091116, .1778917, - .1405389, -.6238729, -.4918961, .6697092, .7955779, - -.0173030, .0342886, .0029153, -.0018688, .0003784, - -.0001646, .0000174, -.0000082, .0005709, .1987343, - .1346064, -.4556210, -.3667702, .6437556, -.2877773, - .8074363, .0178430, -.0054594, .0003824, -.0001565, - .0008045, .1033411, .1325415, -.0863388, -.2003948, - -.4147784, .3682830, .7454395, .1509181, .0038646, - -.0897664, -.0739110, .3247476, .2982275, -.0604433, - -1.3545903, -.1223855, 1.6310878, .0343317, -.0135478, - .0016029, -.0007249, .0000652, -.0000299, -.0001598, - -.0904082, -.0597586, .2202705, .2220801, -.0834275, - .2439392, -1.2920876, .9294218, .5346263, .0098489, - -.0021487, -.0031233, .0439659, .0331312, -.1497966, - -.1554445, .0103387, .7399800, -.4603996, -1.0370255, - 1.2657293, .3119492, .0030520, .0004655, -.0000381, - .0000147, .0000940, .0316642, .0217406, -.0781616, - -.0747993, .0464653, -.1117125, .5001783, -.2648081, - -.5780156, .8186689, .4222476, .0009162, -.0167027, - -.0132695, .0589841, .0592265, .0050434, -.3049377, - .2393457, .4368223, -.4947820, -.6073945, .8565166, - .4813671, .0004398, .0001943, -.0004537, .0042257, - .0027988, -.0132290, -.0153442, .0031248, .0663145, - -.0681332, -.0969861, .1370248, .1392960, -.2072293, - -.2153866, 1.0492184, .0151924}, + .1049016, .0301072, -.0091116, .0038646, -.0031233, + .0009162, -.0004537, .8960690, -.3859513, .1778917, + -.0897664, .0439659, -.0167027, .0042257, -.0011166, + -.2523583, .1405389, -.0739110, .0331312, -.0132695, + .0027988, .0031237, 1.1731369, -.6238729, .3247476, + -.1497966, .0589841, -.0132290, -.0025475, .1015472, + -.4918961, .2982275, -.1554445, .0592265, -.0153442, + .0023280, .0013850, .6697092, -.0604433, .0103387, + .0050434, .0031248, -.0015781, -.0001159, .7955779, + -1.3545903, .7399800, -.3049377, .0663145, -.0005334, + .0002397, -.0173030, -.1223855, -.4603996, .2393457, + -.0681332, .0006894, -.0004536, .0342886, 1.6310878, + -1.0370255, .4368223, -.0969861, .0002513, -.0000293, + .0029153, .0343317, 1.2657293, -.4947820, .1370248, + -.0001689, .0000265, -.0018688, -.0135478, .3119492, + -.6073945, .1392960, .0000394, -.0000072, .0003784, + .0016029, .0030520, .8565166, -.2072293, -.0000185, + .0000030, -.0001646, -.0007249, .0004655, .4813671, + -.2153866, .0000021, -.0000003, .0000174, .0000652, + -.0000381, .0004398, 1.0492184, -.0000010, .0000002, + -.0000082, -.0000299, .0000147, .0001943, .0151924}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 0}), SlaterTypeAtomicShell( 1, std::vector{81.894857, 46.267422, 41.274041, 24.715008, - 24.713525, 13.785538, 13.784914, 9.739078, - 5.219959, 4.136671, 1.942765, 1.331098}, + 24.713525, 13.785538, + 13.784914, 9.739078, 5.219959, 4.136671, + 1.942765, 1.331098}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - .1049016, .8960690, -.0011166, .0031237, -.0025475, - .0023280, -.0015781, -.0005334, .0006894, .0002513, - -.0001689, .0000394, -.0000185, .0000021, -.0000010, - -.0057213, -.7533186, -.2581576, -.0301821, .0192319, - .0075680, -.0095320, -.0026709, .0004928, -.0002795, - .0000382, -.0000159, .0044859, .4662720, .4952756, - .1361156, -.0430281, .0155601, -.0033399, .0009553, - -.0001897, .0188665, .2488374, .4753176, -.2872011, - .6289353, .0054266, .0301072, -.3859513, -.2523583, - 1.1731369, .1015472, .0013850, -.0001159, .0002397, - -.0004536, -.0000293, .0000265, -.0000072, .0000030, - -.0000003, .0000002, -.0017966, -.3881639, -.2504987, - .7528279, .3093042, -.1174084, .2515588, .0225049, - -.0028907, .0013540, -.0001541, .0000618, -.0017858, - -.2543195, -.3058970, .1060475, .5548491, .4560006, - .0375433, -.0031326, .0003250, -.0091116, .1778917, - .1405389, -.6238729, -.4918961, .6697092, .7955779, - -.0173030, .0342886, .0029153, -.0018688, .0003784, - -.0001646, .0000174, -.0000082, .0005709, .1987343, - .1346064, -.4556210, -.3667702, .6437556, -.2877773, - .8074363, .0178430, -.0054594, .0003824, -.0001565, - .0008045, .1033411, .1325415, -.0863388, -.2003948, - -.4147784, .3682830, .7454395, .1509181, .0038646, - -.0897664, -.0739110, .3247476, .2982275, -.0604433, - -1.3545903, -.1223855, 1.6310878, .0343317, -.0135478, - .0016029, -.0007249, .0000652, -.0000299, -.0001598, - -.0904082, -.0597586, .2202705, .2220801, -.0834275, - .2439392, -1.2920876, .9294218, .5346263, .0098489, - -.0021487, -.0031233, .0439659, .0331312, -.1497966, - -.1554445, .0103387, .7399800, -.4603996, -1.0370255, - 1.2657293, .3119492, .0030520, .0004655, -.0000381, - .0000147, .0000940, .0316642, .0217406, -.0781616, - -.0747993, .0464653, -.1117125, .5001783, -.2648081, - -.5780156, .8186689, .4222476, .0009162, -.0167027, - -.0132695, .0589841, .0592265, .0050434, -.3049377, - .2393457, .4368223, -.4947820, -.6073945, .8565166, - .4813671, .0004398, .0001943, -.0004537, .0042257, - .0027988, -.0132290, -.0153442, .0031248, .0663145, - -.0681332, -.0969861, .1370248, .1392960, -.2072293, - -.2153866, 1.0492184, .0151924}, + -.0057213, -.0017966, .0005709, -.0001598, .0000940, + -.7533186, -.3881639, .1987343, -.0904082, .0316642, + -.2581576, -.2504987, .1346064, -.0597586, .0217406, + -.0301821, .7528279, -.4556210, .2202705, -.0781616, + .0192319, .3093042, -.3667702, .2220801, -.0747993, + .0075680, -.1174084, .6437556, -.0834275, .0464653, + -.0095320, .2515588, -.2877773, .2439392, -.1117125, + -.0026709, .0225049, .8074363, -1.2920876, .5001783, + .0004928, -.0028907, .0178430, .9294218, -.2648081, + -.0002795, .0013540, -.0054594, .5346263, -.5780156, + .0000382, -.0001541, .0003824, .0098489, .8186689, + -.0000159, .0000618, -.0001565, -.0021487, .4222476}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{53.149130, 31.255929, 25.782513, 17.066339, - 13.175203, 10.104259, 6.779322, 4.560110, - 2.969156}, + 13.175203, 10.104259, + 6.779322, 4.560110, 2.969156}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector{ - .1049016, .8960690, -.0011166, .0031237, -.0025475, - .0023280, -.0015781, -.0005334, .0006894, .0002513, - -.0001689, .0000394, -.0000185, .0000021, -.0000010, - -.0057213, -.7533186, -.2581576, -.0301821, .0192319, - .0075680, -.0095320, -.0026709, .0004928, -.0002795, - .0000382, -.0000159, .0044859, .4662720, .4952756, - .1361156, -.0430281, .0155601, -.0033399, .0009553, - -.0001897, .0188665, .2488374, .4753176, -.2872011, - .6289353, .0054266, .0301072, -.3859513, -.2523583, - 1.1731369, .1015472, .0013850, -.0001159, .0002397, - -.0004536, -.0000293, .0000265, -.0000072, .0000030, - -.0000003, .0000002, -.0017966, -.3881639, -.2504987, - .7528279, .3093042, -.1174084, .2515588, .0225049, - -.0028907, .0013540, -.0001541, .0000618, -.0017858, - -.2543195, -.3058970, .1060475, .5548491, .4560006, - .0375433, -.0031326, .0003250, -.0091116, .1778917, - .1405389, -.6238729, -.4918961, .6697092, .7955779, - -.0173030, .0342886, .0029153, -.0018688, .0003784, - -.0001646, .0000174, -.0000082, .0005709, .1987343, - .1346064, -.4556210, -.3667702, .6437556, -.2877773, - .8074363, .0178430, -.0054594, .0003824, -.0001565, - .0008045, .1033411, .1325415, -.0863388, -.2003948, - -.4147784, .3682830, .7454395, .1509181, .0038646, - -.0897664, -.0739110, .3247476, .2982275, -.0604433, - -1.3545903, -.1223855, 1.6310878, .0343317, -.0135478, - .0016029, -.0007249, .0000652, -.0000299, -.0001598, - -.0904082, -.0597586, .2202705, .2220801, -.0834275, - .2439392, -1.2920876, .9294218, .5346263, .0098489, - -.0021487, -.0031233, .0439659, .0331312, -.1497966, - -.1554445, .0103387, .7399800, -.4603996, -1.0370255, - 1.2657293, .3119492, .0030520, .0004655, -.0000381, - .0000147, .0000940, .0316642, .0217406, -.0781616, - -.0747993, .0464653, -.1117125, .5001783, -.2648081, - -.5780156, .8186689, .4222476, .0009162, -.0167027, - -.0132695, .0589841, .0592265, .0050434, -.3049377, - .2393457, .4368223, -.4947820, -.6073945, .8565166, - .4813671, .0004398, .0001943, -.0004537, .0042257, - .0027988, -.0132290, -.0153442, .0031248, .0663145, - -.0681332, -.0969861, .1370248, .1392960, -.2072293, - -.2153866, 1.0492184, .0151924}, + std::vector{.0044859, -.0017858, .0008045, .4662720, + -.2543195, .1033411, .4952756, -.3058970, + .1325415, .1361156, .1060475, -.0863388, + -.0430281, .5548491, -.2003948, .0155601, + .4560006, -.4147784, -.0033399, .0375433, + .3682830, .0009553, -.0031326, .7454395, + -.0001897, .0003250, .1509181}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, std::vector{29.655976, 18.197881, 12.033467, 7.920612, 7.290968, 4.727672}, std::vector{4, 4, 4, 5, 4, 4}, - std::vector{ - .1049016, .8960690, -.0011166, .0031237, -.0025475, - .0023280, -.0015781, -.0005334, .0006894, .0002513, - -.0001689, .0000394, -.0000185, .0000021, -.0000010, - -.0057213, -.7533186, -.2581576, -.0301821, .0192319, - .0075680, -.0095320, -.0026709, .0004928, -.0002795, - .0000382, -.0000159, .0044859, .4662720, .4952756, - .1361156, -.0430281, .0155601, -.0033399, .0009553, - -.0001897, .0188665, .2488374, .4753176, -.2872011, - .6289353, .0054266, .0301072, -.3859513, -.2523583, - 1.1731369, .1015472, .0013850, -.0001159, .0002397, - -.0004536, -.0000293, .0000265, -.0000072, .0000030, - -.0000003, .0000002, -.0017966, -.3881639, -.2504987, - .7528279, .3093042, -.1174084, .2515588, .0225049, - -.0028907, .0013540, -.0001541, .0000618, -.0017858, - -.2543195, -.3058970, .1060475, .5548491, .4560006, - .0375433, -.0031326, .0003250, -.0091116, .1778917, - .1405389, -.6238729, -.4918961, .6697092, .7955779, - -.0173030, .0342886, .0029153, -.0018688, .0003784, - -.0001646, .0000174, -.0000082, .0005709, .1987343, - .1346064, -.4556210, -.3667702, .6437556, -.2877773, - .8074363, .0178430, -.0054594, .0003824, -.0001565, - .0008045, .1033411, .1325415, -.0863388, -.2003948, - -.4147784, .3682830, .7454395, .1509181, .0038646, - -.0897664, -.0739110, .3247476, .2982275, -.0604433, - -1.3545903, -.1223855, 1.6310878, .0343317, -.0135478, - .0016029, -.0007249, .0000652, -.0000299, -.0001598, - -.0904082, -.0597586, .2202705, .2220801, -.0834275, - .2439392, -1.2920876, .9294218, .5346263, .0098489, - -.0021487, -.0031233, .0439659, .0331312, -.1497966, - -.1554445, .0103387, .7399800, -.4603996, -1.0370255, - 1.2657293, .3119492, .0030520, .0004655, -.0000381, - .0000147, .0000940, .0316642, .0217406, -.0781616, - -.0747993, .0464653, -.1117125, .5001783, -.2648081, - -.5780156, .8186689, .4222476, .0009162, -.0167027, - -.0132695, .0589841, .0592265, .0050434, -.3049377, - .2393457, .4368223, -.4947820, -.6073945, .8565166, - .4813671, .0004398, .0001943, -.0004537, .0042257, - .0027988, -.0132290, -.0153442, .0031248, .0663145, - -.0681332, -.0969861, .1370248, .1392960, -.2072293, - -.2153866, 1.0492184, .0151924}, + std::vector{.0188665, .2488374, .4753176, -.2872011, + .6289353, .0054266}, std::vector{7}, std::vector{7})})}, {88, SlaterTypeAtom( @@ -5431,191 +2477,72 @@ static const std::map k00heavy{ .761325, .569949}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .1096751, .8915113, -.0014083, .0031514, -.0025815, - .0023840, -.0016251, -.0005837, .0007414, .0003038, - -.0002080, .0000525, -.0000306, .0000086, -.0000048, - -.0055746, -.7530880, -.2583868, -.0298978, .0186963, - .0075895, -.0093014, -.0028118, .0005555, -.0003073, - .0000366, -.0000151, .0038909, .4608977, .4986425, - .1446404, -.0516686, .0189476, -.0041161, .0011286, - -.0002231, .0184731, .2488904, .4875180, -.2696101, - .5984041, .0045264, .0318380, -.3886018, -.2535717, - 1.1748681, .1029751, -.0004920, .0007897, .0004658, - -.0007541, -.0001365, .0000991, -.0000258, .0000145, - -.0000040, .0000022, -.0017521, -.3885261, -.2509679, - .7354511, .3267092, -.1236610, .2561285, .0253284, - -.0035764, .0016664, -.0001652, .0000656, -.0015145, - -.2526540, -.3092364, .0969944, .5329369, .4773240, - .0456041, -.0034510, .0003466, -.0096438, .1790025, - .1418275, -.6264931, -.5007628, .7018671, .7742060, - -.0157038, .0313323, .0027072, -.0017672, .0003806, - -.0002055, .0000540, -.0000298, .0005561, .1996493, - .1352715, -.4453769, -.3782728, .6849932, -.2855077, - .7646152, .0170906, -.0050457, .0002686, -.0001065, - .0007160, .1050504, .1373652, -.0887128, -.1803875, - -.4538996, .3245785, .7742441, .1715341, .0042678, - -.0907842, -.0746319, .3267457, .3066762, -.0888788, - -1.3498968, -.1378765, 1.6577775, .0368847, -.0150884, - .0017703, -.0009736, .0002231, -.0001209, -.0001638, - -.0920646, -.0610444, .2176547, .2290386, -.1118114, - .2624712, -1.3244952, .9096788, .5881836, .0095365, - -.0023955, -.0033412, .0449412, .0338972, -.1525735, - -.1615524, .0244735, .7480979, -.4802696, -1.0696024, - 1.2903628, .3183558, .0044793, -.0003307, .0000198, - -.0000031, .0001031, .0343839, .0237117, -.0823287, - -.0821659, .0642914, -.1278195, .5449588, -.2361147, - -.7002996, 1.0306082, .2416654, .0010642, -.0179371, - -.0142064, .0629507, .0647567, -.0005621, -.3237033, - .2645110, .4730707, -.4934123, -.7063196, 1.1129129, - .2612706, -.0038689, .0018555, -.0004524, .0052870, - .0038403, -.0175042, -.0193205, .0027685, .0889003, - -.0853782, -.1314972, .1499719, .2227461, -.3486209, - -.2434046, .7068613, .4324472}, + .1096751, .0318380, -.0096438, .0042678, -.0033412, + .0010642, -.0004524, .8915113, -.3886018, .1790025, + -.0907842, .0449412, -.0179371, .0052870, -.0014083, + -.2535717, .1418275, -.0746319, .0338972, -.0142064, + .0038403, .0031514, 1.1748681, -.6264931, .3267457, + -.1525735, .0629507, -.0175042, -.0025815, .1029751, + -.5007628, .3066762, -.1615524, .0647567, -.0193205, + .0023840, -.0004920, .7018671, -.0888788, .0244735, + -.0005621, .0027685, -.0016251, .0007897, .7742060, + -1.3498968, .7480979, -.3237033, .0889003, -.0005837, + .0004658, -.0157038, -.1378765, -.4802696, .2645110, + -.0853782, .0007414, -.0007541, .0313323, 1.6577775, + -1.0696024, .4730707, -.1314972, .0003038, -.0001365, + .0027072, .0368847, 1.2903628, -.4934123, .1499719, + -.0002080, .0000991, -.0017672, -.0150884, .3183558, + -.7063196, .2227461, .0000525, -.0000258, .0003806, + .0017703, .0044793, 1.1129129, -.3486209, -.0000306, + .0000145, -.0002055, -.0009736, -.0003307, .2612706, + -.2434046, .0000086, -.0000040, .0000540, .0002231, + .0000198, -.0038689, .7068613, -.0000048, .0000022, + -.0000298, -.0001209, -.0000031, .0018555, .4324472}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{83.018450, 46.836527, 41.801671, 25.187270, - 25.102935, 13.925446, 13.918592, 9.852338, - 5.415789, 4.328539, 1.999556, 1.359217}, + 25.102935, 13.925446, + 13.918592, 9.852338, 5.415789, 4.328539, + 1.999556, 1.359217}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - .1096751, .8915113, -.0014083, .0031514, -.0025815, - .0023840, -.0016251, -.0005837, .0007414, .0003038, - -.0002080, .0000525, -.0000306, .0000086, -.0000048, - -.0055746, -.7530880, -.2583868, -.0298978, .0186963, - .0075895, -.0093014, -.0028118, .0005555, -.0003073, - .0000366, -.0000151, .0038909, .4608977, .4986425, - .1446404, -.0516686, .0189476, -.0041161, .0011286, - -.0002231, .0184731, .2488904, .4875180, -.2696101, - .5984041, .0045264, .0318380, -.3886018, -.2535717, - 1.1748681, .1029751, -.0004920, .0007897, .0004658, - -.0007541, -.0001365, .0000991, -.0000258, .0000145, - -.0000040, .0000022, -.0017521, -.3885261, -.2509679, - .7354511, .3267092, -.1236610, .2561285, .0253284, - -.0035764, .0016664, -.0001652, .0000656, -.0015145, - -.2526540, -.3092364, .0969944, .5329369, .4773240, - .0456041, -.0034510, .0003466, -.0096438, .1790025, - .1418275, -.6264931, -.5007628, .7018671, .7742060, - -.0157038, .0313323, .0027072, -.0017672, .0003806, - -.0002055, .0000540, -.0000298, .0005561, .1996493, - .1352715, -.4453769, -.3782728, .6849932, -.2855077, - .7646152, .0170906, -.0050457, .0002686, -.0001065, - .0007160, .1050504, .1373652, -.0887128, -.1803875, - -.4538996, .3245785, .7742441, .1715341, .0042678, - -.0907842, -.0746319, .3267457, .3066762, -.0888788, - -1.3498968, -.1378765, 1.6577775, .0368847, -.0150884, - .0017703, -.0009736, .0002231, -.0001209, -.0001638, - -.0920646, -.0610444, .2176547, .2290386, -.1118114, - .2624712, -1.3244952, .9096788, .5881836, .0095365, - -.0023955, -.0033412, .0449412, .0338972, -.1525735, - -.1615524, .0244735, .7480979, -.4802696, -1.0696024, - 1.2903628, .3183558, .0044793, -.0003307, .0000198, - -.0000031, .0001031, .0343839, .0237117, -.0823287, - -.0821659, .0642914, -.1278195, .5449588, -.2361147, - -.7002996, 1.0306082, .2416654, .0010642, -.0179371, - -.0142064, .0629507, .0647567, -.0005621, -.3237033, - .2645110, .4730707, -.4934123, -.7063196, 1.1129129, - .2612706, -.0038689, .0018555, -.0004524, .0052870, - .0038403, -.0175042, -.0193205, .0027685, .0889003, - -.0853782, -.1314972, .1499719, .2227461, -.3486209, - -.2434046, .7068613, .4324472}, + -.0055746, -.0017521, .0005561, -.0001638, .0001031, + -.7530880, -.3885261, .1996493, -.0920646, .0343839, + -.2583868, -.2509679, .1352715, -.0610444, .0237117, + -.0298978, .7354511, -.4453769, .2176547, -.0823287, + .0186963, .3267092, -.3782728, .2290386, -.0821659, + .0075895, -.1236610, .6849932, -.1118114, .0642914, + -.0093014, .2561285, -.2855077, .2624712, -.1278195, + -.0028118, .0253284, .7646152, -1.3244952, .5449588, + .0005555, -.0035764, .0170906, .9096788, -.2361147, + -.0003073, .0016664, -.0050457, .5881836, -.7002996, + .0000366, -.0001652, .0002686, .0095365, 1.0306082, + -.0000151, .0000656, -.0001065, -.0023955, .2416654}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{54.653258, 31.812073, 26.239889, 17.292475, - 13.510169, 10.453460, 7.146561, 4.838823, - 3.220235}, + 13.510169, 10.453460, + 7.146561, 4.838823, 3.220235}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector{ - .1096751, .8915113, -.0014083, .0031514, -.0025815, - .0023840, -.0016251, -.0005837, .0007414, .0003038, - -.0002080, .0000525, -.0000306, .0000086, -.0000048, - -.0055746, -.7530880, -.2583868, -.0298978, .0186963, - .0075895, -.0093014, -.0028118, .0005555, -.0003073, - .0000366, -.0000151, .0038909, .4608977, .4986425, - .1446404, -.0516686, .0189476, -.0041161, .0011286, - -.0002231, .0184731, .2488904, .4875180, -.2696101, - .5984041, .0045264, .0318380, -.3886018, -.2535717, - 1.1748681, .1029751, -.0004920, .0007897, .0004658, - -.0007541, -.0001365, .0000991, -.0000258, .0000145, - -.0000040, .0000022, -.0017521, -.3885261, -.2509679, - .7354511, .3267092, -.1236610, .2561285, .0253284, - -.0035764, .0016664, -.0001652, .0000656, -.0015145, - -.2526540, -.3092364, .0969944, .5329369, .4773240, - .0456041, -.0034510, .0003466, -.0096438, .1790025, - .1418275, -.6264931, -.5007628, .7018671, .7742060, - -.0157038, .0313323, .0027072, -.0017672, .0003806, - -.0002055, .0000540, -.0000298, .0005561, .1996493, - .1352715, -.4453769, -.3782728, .6849932, -.2855077, - .7646152, .0170906, -.0050457, .0002686, -.0001065, - .0007160, .1050504, .1373652, -.0887128, -.1803875, - -.4538996, .3245785, .7742441, .1715341, .0042678, - -.0907842, -.0746319, .3267457, .3066762, -.0888788, - -1.3498968, -.1378765, 1.6577775, .0368847, -.0150884, - .0017703, -.0009736, .0002231, -.0001209, -.0001638, - -.0920646, -.0610444, .2176547, .2290386, -.1118114, - .2624712, -1.3244952, .9096788, .5881836, .0095365, - -.0023955, -.0033412, .0449412, .0338972, -.1525735, - -.1615524, .0244735, .7480979, -.4802696, -1.0696024, - 1.2903628, .3183558, .0044793, -.0003307, .0000198, - -.0000031, .0001031, .0343839, .0237117, -.0823287, - -.0821659, .0642914, -.1278195, .5449588, -.2361147, - -.7002996, 1.0306082, .2416654, .0010642, -.0179371, - -.0142064, .0629507, .0647567, -.0005621, -.3237033, - .2645110, .4730707, -.4934123, -.7063196, 1.1129129, - .2612706, -.0038689, .0018555, -.0004524, .0052870, - .0038403, -.0175042, -.0193205, .0027685, .0889003, - -.0853782, -.1314972, .1499719, .2227461, -.3486209, - -.2434046, .7068613, .4324472}, + std::vector{.0038909, -.0015145, .0007160, .4608977, + -.2526540, .1050504, .4986425, -.3092364, + .1373652, .1446404, .0969944, -.0887128, + -.0516686, .5329369, -.1803875, .0189476, + .4773240, -.4538996, -.0041161, .0456041, + .3245785, .0011286, -.0034510, .7742441, + -.0002231, .0003466, .1715341}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, std::vector{30.150869, 18.531819, 12.237536, 8.036556, 7.428155, 4.881720}, std::vector{4, 4, 4, 5, 4, 4}, - std::vector{ - .1096751, .8915113, -.0014083, .0031514, -.0025815, - .0023840, -.0016251, -.0005837, .0007414, .0003038, - -.0002080, .0000525, -.0000306, .0000086, -.0000048, - -.0055746, -.7530880, -.2583868, -.0298978, .0186963, - .0075895, -.0093014, -.0028118, .0005555, -.0003073, - .0000366, -.0000151, .0038909, .4608977, .4986425, - .1446404, -.0516686, .0189476, -.0041161, .0011286, - -.0002231, .0184731, .2488904, .4875180, -.2696101, - .5984041, .0045264, .0318380, -.3886018, -.2535717, - 1.1748681, .1029751, -.0004920, .0007897, .0004658, - -.0007541, -.0001365, .0000991, -.0000258, .0000145, - -.0000040, .0000022, -.0017521, -.3885261, -.2509679, - .7354511, .3267092, -.1236610, .2561285, .0253284, - -.0035764, .0016664, -.0001652, .0000656, -.0015145, - -.2526540, -.3092364, .0969944, .5329369, .4773240, - .0456041, -.0034510, .0003466, -.0096438, .1790025, - .1418275, -.6264931, -.5007628, .7018671, .7742060, - -.0157038, .0313323, .0027072, -.0017672, .0003806, - -.0002055, .0000540, -.0000298, .0005561, .1996493, - .1352715, -.4453769, -.3782728, .6849932, -.2855077, - .7646152, .0170906, -.0050457, .0002686, -.0001065, - .0007160, .1050504, .1373652, -.0887128, -.1803875, - -.4538996, .3245785, .7742441, .1715341, .0042678, - -.0907842, -.0746319, .3267457, .3066762, -.0888788, - -1.3498968, -.1378765, 1.6577775, .0368847, -.0150884, - .0017703, -.0009736, .0002231, -.0001209, -.0001638, - -.0920646, -.0610444, .2176547, .2290386, -.1118114, - .2624712, -1.3244952, .9096788, .5881836, .0095365, - -.0023955, -.0033412, .0449412, .0338972, -.1525735, - -.1615524, .0244735, .7480979, -.4802696, -1.0696024, - 1.2903628, .3183558, .0044793, -.0003307, .0000198, - -.0000031, .0001031, .0343839, .0237117, -.0823287, - -.0821659, .0642914, -.1278195, .5449588, -.2361147, - -.7002996, 1.0306082, .2416654, .0010642, -.0179371, - -.0142064, .0629507, .0647567, -.0005621, -.3237033, - .2645110, .4730707, -.4934123, -.7063196, 1.1129129, - .2612706, -.0038689, .0018555, -.0004524, .0052870, - .0038403, -.0175042, -.0193205, .0027685, .0889003, - -.0853782, -.1314972, .1499719, .2227461, -.3486209, - -.2434046, .7068613, .4324472}, + std::vector{.0184731, .2488904, .4875180, -.2696101, + .5984041, .0045264}, std::vector{7}, std::vector{7})})}, {89, SlaterTypeAtom( @@ -5637,203 +2564,76 @@ static const std::map k00heavy{ .836903, .612646}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .1148917, .8865817, -.0018084, .0032439, -.0026644, - .0024891, -.0017243, -.0006456, .0008148, .0003573, - -.0002544, .0000691, -.0000388, .0000094, -.0000049, - -.0055220, -.7536588, -.2575405, -.0304560, .0191390, - .0077302, -.0093363, -.0029682, .0006455, -.0003654, - .0000387, -.0000150, .0035600, .4573200, .5003718, - .1551280, -.0630094, .0223355, -.0050780, .0018910, - -.0005589, .0001183, -.0000338, .0180943, .2493732, - .4997068, -.2180428, .5299271, .0090766, .0323053, - -.3896553, -.2530307, 1.1779345, .0992529, .0000240, - .0004731, .0003871, -.0006495, -.0001016, .0000785, - -.0000225, .0000120, -.0000029, .0000015, -.0017329, - -.3893565, -.2508140, .7317337, .3265106, -.1280490, - .2625049, .0272547, -.0042495, .0020572, -.0001796, - .0000674, -.0013609, -.2519913, -.3116220, .0870658, - .4984930, .5155794, .0527689, -.0068970, .0014045, - -.0003024, .0000780, -.0095859, .1793650, .1419169, - -.6291373, -.5028569, .7302286, .7510667, -.0143963, - .0290129, .0024219, -.0016462, .0003814, -.0001952, - .0000437, -.0000225, .0005520, .2007955, .1356290, - -.4419165, -.3769287, .7119587, -.3065927, .7528573, - .0176378, -.0054979, .0002368, -.0000925, .0006601, - .1071095, .1414353, -.0895327, -.1605303, -.4797120, - .3079551, .7812009, .1727998, .0007864, .0002087, - .0044302, -.0914927, -.0746269, .3285305, .3118424, - -.1115425, -1.3488819, -.1443211, 1.6772363, .0384172, - -.0164785, .0020801, -.0010821, .0002065, -.0001037, - -.0001655, -.0938109, -.0620236, .2184743, .2309898, - -.1251186, .2879628, -1.3685537, .8894145, .6333244, - .0098144, -.0022878, -.0000872, -.0304496, -.0378562, - .0119581, .0804654, .1018100, -.0481489, -.3603243, - .0330914, .6591098, .4462350, -.0034850, .0458017, - .0342622, -.1550819, -.1661853, .0363420, .7567324, - -.5036288, -1.0921824, 1.3679974, .2659390, .0049276, - -.0002693, .0000138, .0000010, .0001130, .0363717, - .0251220, -.0857424, -.0852562, .0783937, -.1451990, - .5779824, -.1722212, -.8379022, 1.0861069, .2223175, - .0011511, -.0188380, -.0147892, .0659132, .0687341, - -.0052828, -.3381737, .2871040, .4984315, -.5123500, - -.7947457, 1.1273943, .3097277, -.0019019, .0009616, - -.0004716, .0056996, .0041715, -.0190195, -.0209898, - .0037936, .0966879, -.0946630, -.1439868, .1543836, - .2713632, -.3765702, -.2656102, .6435321, .5053889}, + .1148917, .0323053, -.0095859, .0044302, -.0034850, + .0011511, -.0004716, .8865817, -.3896553, .1793650, + -.0914927, .0458017, -.0188380, .0056996, -.0018084, + -.2530307, .1419169, -.0746269, .0342622, -.0147892, + .0041715, .0032439, 1.1779345, -.6291373, .3285305, + -.1550819, .0659132, -.0190195, -.0026644, .0992529, + -.5028569, .3118424, -.1661853, .0687341, -.0209898, + .0024891, .0000240, .7302286, -.1115425, .0363420, + -.0052828, .0037936, -.0017243, .0004731, .7510667, + -1.3488819, .7567324, -.3381737, .0966879, -.0006456, + .0003871, -.0143963, -.1443211, -.5036288, .2871040, + -.0946630, .0008148, -.0006495, .0290129, 1.6772363, + -1.0921824, .4984315, -.1439868, .0003573, -.0001016, + .0024219, .0384172, 1.3679974, -.5123500, .1543836, + -.0002544, .0000785, -.0016462, -.0164785, .2659390, + -.7947457, .2713632, .0000691, -.0000225, .0003814, + .0020801, .0049276, 1.1273943, -.3765702, -.0000388, + .0000120, -.0001952, -.0010821, -.0002693, .3097277, + -.2656102, .0000094, -.0000029, .0000437, .0002065, + .0000138, -.0019019, .6435321, -.0000049, .0000015, + -.0000225, -.0001037, .0000010, .0009616, .5053889}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{83.950462, 47.379407, 42.317464, 25.516598, - 25.513192, 14.143135, 14.143061, 10.014047, + 25.513192, 14.143135, + 14.143061, 10.014047, 5.578447, 4.528351, 2.122176, 1.425686}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - .1148917, .8865817, -.0018084, .0032439, -.0026644, - .0024891, -.0017243, -.0006456, .0008148, .0003573, - -.0002544, .0000691, -.0000388, .0000094, -.0000049, - -.0055220, -.7536588, -.2575405, -.0304560, .0191390, - .0077302, -.0093363, -.0029682, .0006455, -.0003654, - .0000387, -.0000150, .0035600, .4573200, .5003718, - .1551280, -.0630094, .0223355, -.0050780, .0018910, - -.0005589, .0001183, -.0000338, .0180943, .2493732, - .4997068, -.2180428, .5299271, .0090766, .0323053, - -.3896553, -.2530307, 1.1779345, .0992529, .0000240, - .0004731, .0003871, -.0006495, -.0001016, .0000785, - -.0000225, .0000120, -.0000029, .0000015, -.0017329, - -.3893565, -.2508140, .7317337, .3265106, -.1280490, - .2625049, .0272547, -.0042495, .0020572, -.0001796, - .0000674, -.0013609, -.2519913, -.3116220, .0870658, - .4984930, .5155794, .0527689, -.0068970, .0014045, - -.0003024, .0000780, -.0095859, .1793650, .1419169, - -.6291373, -.5028569, .7302286, .7510667, -.0143963, - .0290129, .0024219, -.0016462, .0003814, -.0001952, - .0000437, -.0000225, .0005520, .2007955, .1356290, - -.4419165, -.3769287, .7119587, -.3065927, .7528573, - .0176378, -.0054979, .0002368, -.0000925, .0006601, - .1071095, .1414353, -.0895327, -.1605303, -.4797120, - .3079551, .7812009, .1727998, .0007864, .0002087, - .0044302, -.0914927, -.0746269, .3285305, .3118424, - -.1115425, -1.3488819, -.1443211, 1.6772363, .0384172, - -.0164785, .0020801, -.0010821, .0002065, -.0001037, - -.0001655, -.0938109, -.0620236, .2184743, .2309898, - -.1251186, .2879628, -1.3685537, .8894145, .6333244, - .0098144, -.0022878, -.0000872, -.0304496, -.0378562, - .0119581, .0804654, .1018100, -.0481489, -.3603243, - .0330914, .6591098, .4462350, -.0034850, .0458017, - .0342622, -.1550819, -.1661853, .0363420, .7567324, - -.5036288, -1.0921824, 1.3679974, .2659390, .0049276, - -.0002693, .0000138, .0000010, .0001130, .0363717, - .0251220, -.0857424, -.0852562, .0783937, -.1451990, - .5779824, -.1722212, -.8379022, 1.0861069, .2223175, - .0011511, -.0188380, -.0147892, .0659132, .0687341, - -.0052828, -.3381737, .2871040, .4984315, -.5123500, - -.7947457, 1.1273943, .3097277, -.0019019, .0009616, - -.0004716, .0056996, .0041715, -.0190195, -.0209898, - .0037936, .0966879, -.0946630, -.1439868, .1543836, - .2713632, -.3765702, -.2656102, .6435321, .5053889}, + -.0055220, -.0017329, .0005520, -.0001655, .0001130, + -.7536588, -.3893565, .2007955, -.0938109, .0363717, + -.2575405, -.2508140, .1356290, -.0620236, .0251220, + -.0304560, .7317337, -.4419165, .2184743, -.0857424, + .0191390, .3265106, -.3769287, .2309898, -.0852562, + .0077302, -.1280490, .7119587, -.1251186, .0783937, + -.0093363, .2625049, -.3065927, .2879628, -.1451990, + -.0029682, .0272547, .7528573, -1.3685537, .5779824, + .0006455, -.0042495, .0176378, .8894145, -.1722212, + -.0003654, .0020572, -.0054979, .6333244, -.8379022, + .0000387, -.0001796, .0002368, .0098144, 1.0861069, + -.0000150, .0000674, -.0000925, -.0022878, .2223175}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{55.806211, 32.318943, 26.673684, 17.487764, - 13.909369, 10.825716, 7.265443, 5.033503, - 3.419505, 1.865952, 1.076193}, + 13.909369, 10.825716, + 7.265443, 5.033503, 3.419505, 1.865952, + 1.076193}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - .1148917, .8865817, -.0018084, .0032439, -.0026644, - .0024891, -.0017243, -.0006456, .0008148, .0003573, - -.0002544, .0000691, -.0000388, .0000094, -.0000049, - -.0055220, -.7536588, -.2575405, -.0304560, .0191390, - .0077302, -.0093363, -.0029682, .0006455, -.0003654, - .0000387, -.0000150, .0035600, .4573200, .5003718, - .1551280, -.0630094, .0223355, -.0050780, .0018910, - -.0005589, .0001183, -.0000338, .0180943, .2493732, - .4997068, -.2180428, .5299271, .0090766, .0323053, - -.3896553, -.2530307, 1.1779345, .0992529, .0000240, - .0004731, .0003871, -.0006495, -.0001016, .0000785, - -.0000225, .0000120, -.0000029, .0000015, -.0017329, - -.3893565, -.2508140, .7317337, .3265106, -.1280490, - .2625049, .0272547, -.0042495, .0020572, -.0001796, - .0000674, -.0013609, -.2519913, -.3116220, .0870658, - .4984930, .5155794, .0527689, -.0068970, .0014045, - -.0003024, .0000780, -.0095859, .1793650, .1419169, - -.6291373, -.5028569, .7302286, .7510667, -.0143963, - .0290129, .0024219, -.0016462, .0003814, -.0001952, - .0000437, -.0000225, .0005520, .2007955, .1356290, - -.4419165, -.3769287, .7119587, -.3065927, .7528573, - .0176378, -.0054979, .0002368, -.0000925, .0006601, - .1071095, .1414353, -.0895327, -.1605303, -.4797120, - .3079551, .7812009, .1727998, .0007864, .0002087, - .0044302, -.0914927, -.0746269, .3285305, .3118424, - -.1115425, -1.3488819, -.1443211, 1.6772363, .0384172, - -.0164785, .0020801, -.0010821, .0002065, -.0001037, - -.0001655, -.0938109, -.0620236, .2184743, .2309898, - -.1251186, .2879628, -1.3685537, .8894145, .6333244, - .0098144, -.0022878, -.0000872, -.0304496, -.0378562, - .0119581, .0804654, .1018100, -.0481489, -.3603243, - .0330914, .6591098, .4462350, -.0034850, .0458017, - .0342622, -.1550819, -.1661853, .0363420, .7567324, - -.5036288, -1.0921824, 1.3679974, .2659390, .0049276, - -.0002693, .0000138, .0000010, .0001130, .0363717, - .0251220, -.0857424, -.0852562, .0783937, -.1451990, - .5779824, -.1722212, -.8379022, 1.0861069, .2223175, - .0011511, -.0188380, -.0147892, .0659132, .0687341, - -.0052828, -.3381737, .2871040, .4984315, -.5123500, - -.7947457, 1.1273943, .3097277, -.0019019, .0009616, - -.0004716, .0056996, .0041715, -.0190195, -.0209898, - .0037936, .0966879, -.0946630, -.1439868, .1543836, - .2713632, -.3765702, -.2656102, .6435321, .5053889}, + .0035600, -.0013609, .0006601, -.0000872, .4573200, + -.2519913, .1071095, -.0304496, .5003718, -.3116220, + .1414353, -.0378562, .1551280, .0870658, -.0895327, + .0119581, -.0630094, .4984930, -.1605303, .0804654, + .0223355, .5155794, -.4797120, .1018100, -.0050780, + .0527689, .3079551, -.0481489, .0018910, -.0068970, + .7812009, -.3603243, -.0005589, .0014045, .1727998, + .0330914, .0001183, -.0003024, .0007864, .6591098, + -.0000338, .0000780, .0002087, .4462350}, std::vector{5, 5, 5, 1}, std::vector{5, 5, 5, 0}), SlaterTypeAtomicShell( 3, std::vector{30.646406, 18.859879, 12.433128, 8.224069, 7.677769, 5.545284}, std::vector{4, 4, 4, 5, 4, 4}, - std::vector{ - .1148917, .8865817, -.0018084, .0032439, -.0026644, - .0024891, -.0017243, -.0006456, .0008148, .0003573, - -.0002544, .0000691, -.0000388, .0000094, -.0000049, - -.0055220, -.7536588, -.2575405, -.0304560, .0191390, - .0077302, -.0093363, -.0029682, .0006455, -.0003654, - .0000387, -.0000150, .0035600, .4573200, .5003718, - .1551280, -.0630094, .0223355, -.0050780, .0018910, - -.0005589, .0001183, -.0000338, .0180943, .2493732, - .4997068, -.2180428, .5299271, .0090766, .0323053, - -.3896553, -.2530307, 1.1779345, .0992529, .0000240, - .0004731, .0003871, -.0006495, -.0001016, .0000785, - -.0000225, .0000120, -.0000029, .0000015, -.0017329, - -.3893565, -.2508140, .7317337, .3265106, -.1280490, - .2625049, .0272547, -.0042495, .0020572, -.0001796, - .0000674, -.0013609, -.2519913, -.3116220, .0870658, - .4984930, .5155794, .0527689, -.0068970, .0014045, - -.0003024, .0000780, -.0095859, .1793650, .1419169, - -.6291373, -.5028569, .7302286, .7510667, -.0143963, - .0290129, .0024219, -.0016462, .0003814, -.0001952, - .0000437, -.0000225, .0005520, .2007955, .1356290, - -.4419165, -.3769287, .7119587, -.3065927, .7528573, - .0176378, -.0054979, .0002368, -.0000925, .0006601, - .1071095, .1414353, -.0895327, -.1605303, -.4797120, - .3079551, .7812009, .1727998, .0007864, .0002087, - .0044302, -.0914927, -.0746269, .3285305, .3118424, - -.1115425, -1.3488819, -.1443211, 1.6772363, .0384172, - -.0164785, .0020801, -.0010821, .0002065, -.0001037, - -.0001655, -.0938109, -.0620236, .2184743, .2309898, - -.1251186, .2879628, -1.3685537, .8894145, .6333244, - .0098144, -.0022878, -.0000872, -.0304496, -.0378562, - .0119581, .0804654, .1018100, -.0481489, -.3603243, - .0330914, .6591098, .4462350, -.0034850, .0458017, - .0342622, -.1550819, -.1661853, .0363420, .7567324, - -.5036288, -1.0921824, 1.3679974, .2659390, .0049276, - -.0002693, .0000138, .0000010, .0001130, .0363717, - .0251220, -.0857424, -.0852562, .0783937, -.1451990, - .5779824, -.1722212, -.8379022, 1.0861069, .2223175, - .0011511, -.0188380, -.0147892, .0659132, .0687341, - -.0052828, -.3381737, .2871040, .4984315, -.5123500, - -.7947457, 1.1273943, .3097277, -.0019019, .0009616, - -.0004716, .0056996, .0041715, -.0190195, -.0209898, - .0037936, .0966879, -.0946630, -.1439868, .1543836, - .2713632, -.3765702, -.2656102, .6435321, .5053889}, + std::vector{.0180943, .2493732, .4997068, -.2180428, + .5299271, .0090766}, std::vector{7}, std::vector{7})})}, {90, SlaterTypeAtom( @@ -5855,101 +2655,49 @@ static const std::map k00heavy{ .895730, .642855}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .1200990, .8815923, -.0021026, .0032826, -.0027010, - .0025422, -.0017801, -.0006966, .0008697, .0004235, - -.0003101, .0000798, -.0000428, .0000095, -.0000047, - -.0053421, -.7545122, -.2569314, -.0298021, .0184939, - .0075874, -.0089373, -.0030917, .0007417, -.0004193, - .0000391, -.0000146, .0031826, .4492931, .4986926, - .1529973, -.0440481, .0144247, -.0034667, .0015782, - -.0005068, .0001523, -.0000396, .0180325, .2523892, - .5188325, -.1870913, .4687865, .0162251, .0333656, - -.3914290, -.2532484, 1.1801209, .0980253, -.0004182, - .0006590, .0004392, -.0007177, -.0001371, .0001062, - -.0000284, .0000145, -.0000032, .0000016, -.0016649, - -.3902926, -.2512736, .7224653, .3352140, -.1321109, - .2655522, .0303413, -.0052866, .0025897, -.0001975, - .0000719, -.0012188, -.2486148, -.3126712, .0409978, - .5472579, .5212498, .0395267, -.0078739, .0017235, - -.0004956, .0001181, -.0098424, .1801121, .1424387, - -.6313994, -.5075807, .7558642, .7324852, -.0128007, - .0262677, .0020856, -.0014616, .0003166, -.0001503, - .0000305, -.0000148, .0005270, .2019788, .1363338, - -.4364264, -.3831958, .7435981, -.3077817, .7214663, - .0181174, -.0057524, .0001987, -.0000825, .0006064, - .1078376, .1446990, -.0577246, -.2208294, -.4623053, - .4241750, .7434343, .0967889, -.0023281, .0006631, - .0047034, -.0923276, -.0749325, .3302920, .3178437, - -.1333352, -1.3489750, -.1490560, 1.6945428, .0410371, - -.0184517, .0021163, -.0010401, .0001760, -.0000830, - -.0001661, -.0955038, -.0632900, .2179909, .2354721, - -.1474655, .3066336, -1.4038035, .8197282, .7336526, - .0104700, -.0023044, -.0001103, -.0331678, -.0427688, - .0095852, .0893049, .1262592, -.1102053, -.3812704, - .0924581, .6905171, .3858830, -.0036651, .0466871, - .0347804, -.1575690, -.1711134, .0477342, .7660402, - -.5294024, -1.1153291, 1.4135093, .2480229, .0062890, - -.0005232, .0000586, -.0000191, .0001191, .0381249, - .0264673, -.0879567, -.0888839, .0980544, -.1582463, - .5986024, -.0648631, -1.0066944, 1.1210335, .2164715, - .0012334, -.0196466, -.0153911, .0686177, .0724514, - -.0096437, -.3519518, .3081223, .5224699, -.4789534, - -.9213468, 1.1468723, .3443889, -.0014594, .0007830, - -.0004931, .0060044, .0044220, -.0201109, -.0223145, - .0049014, .1024187, -.1023554, -.1534364, .1380332, - .3304689, -.4054897, -.2701008, .6070797, .5455172}, + .1200990, .0333656, -.0098424, .0047034, -.0036651, + .0012334, -.0004931, .8815923, -.3914290, .1801121, + -.0923276, .0466871, -.0196466, .0060044, -.0021026, + -.2532484, .1424387, -.0749325, .0347804, -.0153911, + .0044220, .0032826, 1.1801209, -.6313994, .3302920, + -.1575690, .0686177, -.0201109, -.0027010, .0980253, + -.5075807, .3178437, -.1711134, .0724514, -.0223145, + .0025422, -.0004182, .7558642, -.1333352, .0477342, + -.0096437, .0049014, -.0017801, .0006590, .7324852, + -1.3489750, .7660402, -.3519518, .1024187, -.0006966, + .0004392, -.0128007, -.1490560, -.5294024, .3081223, + -.1023554, .0008697, -.0007177, .0262677, 1.6945428, + -1.1153291, .5224699, -.1534364, .0004235, -.0001371, + .0020856, .0410371, 1.4135093, -.4789534, .1380332, + -.0003101, .0001062, -.0014616, -.0184517, .2480229, + -.9213468, .3304689, .0000798, -.0000284, .0003166, + .0021163, .0062890, 1.1468723, -.4054897, -.0000428, + .0000145, -.0001503, -.0010401, -.0005232, .3443889, + -.2701008, .0000095, -.0000032, .0000305, .0001760, + .0000586, -.0014594, .6070797, -.0000047, .0000016, + -.0000148, -.0000830, -.0000191, .0007830, .5455172}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{85.220586, 47.923019, 42.810133, 25.930725, - 25.894042, 14.310752, 14.333548, 10.146515, + 25.894042, 14.310752, + 14.333548, 10.146515, 5.791359, 4.757648, 2.238531, 1.497187}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - .1200990, .8815923, -.0021026, .0032826, -.0027010, - .0025422, -.0017801, -.0006966, .0008697, .0004235, - -.0003101, .0000798, -.0000428, .0000095, -.0000047, - -.0053421, -.7545122, -.2569314, -.0298021, .0184939, - .0075874, -.0089373, -.0030917, .0007417, -.0004193, - .0000391, -.0000146, .0031826, .4492931, .4986926, - .1529973, -.0440481, .0144247, -.0034667, .0015782, - -.0005068, .0001523, -.0000396, .0180325, .2523892, - .5188325, -.1870913, .4687865, .0162251, .0333656, - -.3914290, -.2532484, 1.1801209, .0980253, -.0004182, - .0006590, .0004392, -.0007177, -.0001371, .0001062, - -.0000284, .0000145, -.0000032, .0000016, -.0016649, - -.3902926, -.2512736, .7224653, .3352140, -.1321109, - .2655522, .0303413, -.0052866, .0025897, -.0001975, - .0000719, -.0012188, -.2486148, -.3126712, .0409978, - .5472579, .5212498, .0395267, -.0078739, .0017235, - -.0004956, .0001181, -.0098424, .1801121, .1424387, - -.6313994, -.5075807, .7558642, .7324852, -.0128007, - .0262677, .0020856, -.0014616, .0003166, -.0001503, - .0000305, -.0000148, .0005270, .2019788, .1363338, - -.4364264, -.3831958, .7435981, -.3077817, .7214663, - .0181174, -.0057524, .0001987, -.0000825, .0006064, - .1078376, .1446990, -.0577246, -.2208294, -.4623053, - .4241750, .7434343, .0967889, -.0023281, .0006631, - .0047034, -.0923276, -.0749325, .3302920, .3178437, - -.1333352, -1.3489750, -.1490560, 1.6945428, .0410371, - -.0184517, .0021163, -.0010401, .0001760, -.0000830, - -.0001661, -.0955038, -.0632900, .2179909, .2354721, - -.1474655, .3066336, -1.4038035, .8197282, .7336526, - .0104700, -.0023044, -.0001103, -.0331678, -.0427688, - .0095852, .0893049, .1262592, -.1102053, -.3812704, - .0924581, .6905171, .3858830, -.0036651, .0466871, - .0347804, -.1575690, -.1711134, .0477342, .7660402, - -.5294024, -1.1153291, 1.4135093, .2480229, .0062890, - -.0005232, .0000586, -.0000191, .0001191, .0381249, - .0264673, -.0879567, -.0888839, .0980544, -.1582463, - .5986024, -.0648631, -1.0066944, 1.1210335, .2164715, - .0012334, -.0196466, -.0153911, .0686177, .0724514, - -.0096437, -.3519518, .3081223, .5224699, -.4789534, - -.9213468, 1.1468723, .3443889, -.0014594, .0007830, - -.0004931, .0060044, .0044220, -.0201109, -.0223145, - .0049014, .1024187, -.1023554, -.1534364, .1380332, - .3304689, -.4054897, -.2701008, .6070797, .5455172}, + -.0053421, -.0016649, .0005270, -.0001661, .0001191, + -.7545122, -.3902926, .2019788, -.0955038, .0381249, + -.2569314, -.2512736, .1363338, -.0632900, .0264673, + -.0298021, .7224653, -.4364264, .2179909, -.0879567, + .0184939, .3352140, -.3831958, .2354721, -.0888839, + .0075874, -.1321109, .7435981, -.1474655, .0980544, + -.0089373, .2655522, -.3077817, .3066336, -.1582463, + -.0030917, .0303413, .7214663, -1.4038035, .5986024, + .0007417, -.0052866, .0181174, .8197282, -.0648631, + -.0004193, .0025897, -.0057524, .7336526, -1.0066944, + .0000391, -.0001975, .0001987, .0104700, 1.1210335, + -.0000146, .0000719, -.0000825, -.0023044, .2164715}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( @@ -5959,99 +2707,23 @@ static const std::map k00heavy{ 3.242964, 1.958372, 1.173942}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - .1200990, .8815923, -.0021026, .0032826, -.0027010, - .0025422, -.0017801, -.0006966, .0008697, .0004235, - -.0003101, .0000798, -.0000428, .0000095, -.0000047, - -.0053421, -.7545122, -.2569314, -.0298021, .0184939, - .0075874, -.0089373, -.0030917, .0007417, -.0004193, - .0000391, -.0000146, .0031826, .4492931, .4986926, - .1529973, -.0440481, .0144247, -.0034667, .0015782, - -.0005068, .0001523, -.0000396, .0180325, .2523892, - .5188325, -.1870913, .4687865, .0162251, .0333656, - -.3914290, -.2532484, 1.1801209, .0980253, -.0004182, - .0006590, .0004392, -.0007177, -.0001371, .0001062, - -.0000284, .0000145, -.0000032, .0000016, -.0016649, - -.3902926, -.2512736, .7224653, .3352140, -.1321109, - .2655522, .0303413, -.0052866, .0025897, -.0001975, - .0000719, -.0012188, -.2486148, -.3126712, .0409978, - .5472579, .5212498, .0395267, -.0078739, .0017235, - -.0004956, .0001181, -.0098424, .1801121, .1424387, - -.6313994, -.5075807, .7558642, .7324852, -.0128007, - .0262677, .0020856, -.0014616, .0003166, -.0001503, - .0000305, -.0000148, .0005270, .2019788, .1363338, - -.4364264, -.3831958, .7435981, -.3077817, .7214663, - .0181174, -.0057524, .0001987, -.0000825, .0006064, - .1078376, .1446990, -.0577246, -.2208294, -.4623053, - .4241750, .7434343, .0967889, -.0023281, .0006631, - .0047034, -.0923276, -.0749325, .3302920, .3178437, - -.1333352, -1.3489750, -.1490560, 1.6945428, .0410371, - -.0184517, .0021163, -.0010401, .0001760, -.0000830, - -.0001661, -.0955038, -.0632900, .2179909, .2354721, - -.1474655, .3066336, -1.4038035, .8197282, .7336526, - .0104700, -.0023044, -.0001103, -.0331678, -.0427688, - .0095852, .0893049, .1262592, -.1102053, -.3812704, - .0924581, .6905171, .3858830, -.0036651, .0466871, - .0347804, -.1575690, -.1711134, .0477342, .7660402, - -.5294024, -1.1153291, 1.4135093, .2480229, .0062890, - -.0005232, .0000586, -.0000191, .0001191, .0381249, - .0264673, -.0879567, -.0888839, .0980544, -.1582463, - .5986024, -.0648631, -1.0066944, 1.1210335, .2164715, - .0012334, -.0196466, -.0153911, .0686177, .0724514, - -.0096437, -.3519518, .3081223, .5224699, -.4789534, - -.9213468, 1.1468723, .3443889, -.0014594, .0007830, - -.0004931, .0060044, .0044220, -.0201109, -.0223145, - .0049014, .1024187, -.1023554, -.1534364, .1380332, - .3304689, -.4054897, -.2701008, .6070797, .5455172}, + .0031826, -.0012188, .0006064, -.0001103, .4492931, + -.2486148, .1078376, -.0331678, .4986926, -.3126712, + .1446990, -.0427688, .1529973, .0409978, -.0577246, + .0095852, -.0440481, .5472579, -.2208294, .0893049, + .0144247, .5212498, -.4623053, .1262592, -.0034667, + .0395267, .4241750, -.1102053, .0015782, -.0078739, + .7434343, -.3812704, -.0005068, .0017235, .0967889, + .0924581, .0001523, -.0004956, -.0023281, .6905171, + -.0000396, .0001181, .0006631, .3858830}, std::vector{5, 5, 5, 2}, std::vector{5, 5, 5, 0}), SlaterTypeAtomicShell( 3, std::vector{31.067912, 19.143075, 12.571937, 8.226585, 7.787099, 6.101665}, std::vector{4, 4, 4, 5, 4, 4}, - std::vector{ - .1200990, .8815923, -.0021026, .0032826, -.0027010, - .0025422, -.0017801, -.0006966, .0008697, .0004235, - -.0003101, .0000798, -.0000428, .0000095, -.0000047, - -.0053421, -.7545122, -.2569314, -.0298021, .0184939, - .0075874, -.0089373, -.0030917, .0007417, -.0004193, - .0000391, -.0000146, .0031826, .4492931, .4986926, - .1529973, -.0440481, .0144247, -.0034667, .0015782, - -.0005068, .0001523, -.0000396, .0180325, .2523892, - .5188325, -.1870913, .4687865, .0162251, .0333656, - -.3914290, -.2532484, 1.1801209, .0980253, -.0004182, - .0006590, .0004392, -.0007177, -.0001371, .0001062, - -.0000284, .0000145, -.0000032, .0000016, -.0016649, - -.3902926, -.2512736, .7224653, .3352140, -.1321109, - .2655522, .0303413, -.0052866, .0025897, -.0001975, - .0000719, -.0012188, -.2486148, -.3126712, .0409978, - .5472579, .5212498, .0395267, -.0078739, .0017235, - -.0004956, .0001181, -.0098424, .1801121, .1424387, - -.6313994, -.5075807, .7558642, .7324852, -.0128007, - .0262677, .0020856, -.0014616, .0003166, -.0001503, - .0000305, -.0000148, .0005270, .2019788, .1363338, - -.4364264, -.3831958, .7435981, -.3077817, .7214663, - .0181174, -.0057524, .0001987, -.0000825, .0006064, - .1078376, .1446990, -.0577246, -.2208294, -.4623053, - .4241750, .7434343, .0967889, -.0023281, .0006631, - .0047034, -.0923276, -.0749325, .3302920, .3178437, - -.1333352, -1.3489750, -.1490560, 1.6945428, .0410371, - -.0184517, .0021163, -.0010401, .0001760, -.0000830, - -.0001661, -.0955038, -.0632900, .2179909, .2354721, - -.1474655, .3066336, -1.4038035, .8197282, .7336526, - .0104700, -.0023044, -.0001103, -.0331678, -.0427688, - .0095852, .0893049, .1262592, -.1102053, -.3812704, - .0924581, .6905171, .3858830, -.0036651, .0466871, - .0347804, -.1575690, -.1711134, .0477342, .7660402, - -.5294024, -1.1153291, 1.4135093, .2480229, .0062890, - -.0005232, .0000586, -.0000191, .0001191, .0381249, - .0264673, -.0879567, -.0888839, .0980544, -.1582463, - .5986024, -.0648631, -1.0066944, 1.1210335, .2164715, - .0012334, -.0196466, -.0153911, .0686177, .0724514, - -.0096437, -.3519518, .3081223, .5224699, -.4789534, - -.9213468, 1.1468723, .3443889, -.0014594, .0007830, - -.0004931, .0060044, .0044220, -.0201109, -.0223145, - .0049014, .1024187, -.1023554, -.1534364, .1380332, - .3304689, -.4054897, -.2701008, .6070797, .5455172}, + std::vector{.0180325, .2523892, .5188325, -.1870913, + .4687865, .0162251}, std::vector{7}, std::vector{7})})}, {91, SlaterTypeAtom( @@ -6073,211 +2745,78 @@ static const std::map k00heavy{ .856942, .621841}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .1256606, .8762828, -.0024453, .0033408, -.0027538, - .0026076, -.0018538, -.0007395, .0009385, .0004092, - -.0002786, .0000622, -.0000350, .0000089, -.0000046, - -.0051917, -.7487456, -.2615860, -.0325777, .0201456, - .0085048, -.0101368, -.0032442, .0007086, -.0003815, - .0000397, -.0000157, .0030067, .4513832, .5010479, - .1583126, -.0598390, .0213613, -.0049186, .0018888, - -.0005614, .0001250, -.0000352, .0174072, .2513461, - .5307624, -.2857608, .5656323, .0005997, .0000249, - .0000194, .0341863, -.3929341, -.2529999, 1.1836090, - .0944246, -.0001147, .0004194, .0003408, -.0006043, - -.0000678, .0000519, -.0000125, .0000064, -.0000016, - .0000008, -.0016486, -.3876137, -.2510255, .6832306, - .3603350, -.1465943, .2908115, .0303849, -.0048395, - .0022274, -.0001929, .0000739, -.0011295, -.2510022, - -.3159392, .0639931, .5186800, .5189943, .0498426, - -.0071428, .0015206, -.0003411, .0000775, -.0050467, - -.0859573, -.1560222, .2457048, -.2181933, .5327375, - .4243645, .1168648, -.0098148, .1805054, .1429047, - -.6347507, -.5110795, .7921960, .7040066, -.0100891, - .0220511, .0010291, -.0007053, .0001281, -.0000581, - .0000128, -.0000064, .0005302, .2012140, .1363246, - -.4066721, -.3894187, .7641091, -.4015112, .7711521, - .0180593, -.0049677, .0002054, -.0000829, .0005736, - .1095359, .1473926, -.0786231, -.1771675, -.5061559, - .3506529, .7776464, .1516008, .0000430, -.0001011, - .0049203, -.0930729, -.0750685, .3322846, .3244885, - -.1678046, -1.3410496, -.1259436, 1.6904088, .0375163, - -.0146173, .0012028, -.0006289, .0001158, -.0000569, - -.0001552, -.0956927, -.0632814, .2041402, .2414667, - -.1407530, .3687073, -1.4760476, .8613806, .7035924, - .0105120, -.0024280, -.0000836, -.0327833, -.0419761, - .0115698, .0850987, .1222370, -.0697808, -.3881995, - .0610383, .6759252, .4204505, -.0039166, .0474400, - .0348917, -.1590664, -.1764763, .0697701, .7603860, - -.5777359, -1.1024108, 1.3130828, .3705680, .0056215, - -.0005017, .0000493, -.0000165, .0001053, .0371577, - .0255950, -.0801994, -.0900730, .0800143, -.1809388, - .6372965, -.1791618, -.8508784, 1.0531476, .2499894, - .0013294, -.0195784, -.0150876, .0677603, .0734501, - -.0196615, -.3410921, .3305801, .5037307, -.4690024, - -.8526638, 1.1336456, .2850500, -.0027314, .0012535, - -.0005253, .0057118, .0040729, -.0187601, -.0215980, - .0080482, .0931346, -.1048969, -.1390012, .1375514, - .2741537, -.3643954, -.2421426, .6272943, .5138243}, + .1256606, .0341863, -.0098148, .0049203, -.0039166, + .0013294, -.0005253, .8762828, -.3929341, .1805054, + -.0930729, .0474400, -.0195784, .0057118, -.0024453, + -.2529999, .1429047, -.0750685, .0348917, -.0150876, + .0040729, .0033408, 1.1836090, -.6347507, .3322846, + -.1590664, .0677603, -.0187601, -.0027538, .0944246, + -.5110795, .3244885, -.1764763, .0734501, -.0215980, + .0026076, -.0001147, .7921960, -.1678046, .0697701, + -.0196615, .0080482, -.0018538, .0004194, .7040066, + -1.3410496, .7603860, -.3410921, .0931346, -.0007395, + .0003408, -.0100891, -.1259436, -.5777359, .3305801, + -.1048969, .0009385, -.0006043, .0220511, 1.6904088, + -1.1024108, .5037307, -.1390012, .0004092, -.0000678, + .0010291, .0375163, 1.3130828, -.4690024, .1375514, + -.0002786, .0000519, -.0007053, -.0146173, .3705680, + -.8526638, .2741537, .0000622, -.0000125, .0001281, + .0012028, .0056215, 1.1336456, -.3643954, -.0000350, + .0000064, -.0000581, -.0006289, -.0005017, .2850500, + -.2421426, .0000089, -.0000016, .0000128, .0001158, + .0000493, -.0027314, .6272943, -.0000046, .0000008, + -.0000064, -.0000569, -.0000165, .0012535, .5138243}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{86.263329, 48.638467, 43.514489, 26.497383, - 26.436470, 14.678283, 14.575967, 10.410317, + 26.436470, 14.678283, + 14.575967, 10.410317, 5.938724, 4.794282, 2.231963, 1.512972}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - .1256606, .8762828, -.0024453, .0033408, -.0027538, - .0026076, -.0018538, -.0007395, .0009385, .0004092, - -.0002786, .0000622, -.0000350, .0000089, -.0000046, - -.0051917, -.7487456, -.2615860, -.0325777, .0201456, - .0085048, -.0101368, -.0032442, .0007086, -.0003815, - .0000397, -.0000157, .0030067, .4513832, .5010479, - .1583126, -.0598390, .0213613, -.0049186, .0018888, - -.0005614, .0001250, -.0000352, .0174072, .2513461, - .5307624, -.2857608, .5656323, .0005997, .0000249, - .0000194, .0341863, -.3929341, -.2529999, 1.1836090, - .0944246, -.0001147, .0004194, .0003408, -.0006043, - -.0000678, .0000519, -.0000125, .0000064, -.0000016, - .0000008, -.0016486, -.3876137, -.2510255, .6832306, - .3603350, -.1465943, .2908115, .0303849, -.0048395, - .0022274, -.0001929, .0000739, -.0011295, -.2510022, - -.3159392, .0639931, .5186800, .5189943, .0498426, - -.0071428, .0015206, -.0003411, .0000775, -.0050467, - -.0859573, -.1560222, .2457048, -.2181933, .5327375, - .4243645, .1168648, -.0098148, .1805054, .1429047, - -.6347507, -.5110795, .7921960, .7040066, -.0100891, - .0220511, .0010291, -.0007053, .0001281, -.0000581, - .0000128, -.0000064, .0005302, .2012140, .1363246, - -.4066721, -.3894187, .7641091, -.4015112, .7711521, - .0180593, -.0049677, .0002054, -.0000829, .0005736, - .1095359, .1473926, -.0786231, -.1771675, -.5061559, - .3506529, .7776464, .1516008, .0000430, -.0001011, - .0049203, -.0930729, -.0750685, .3322846, .3244885, - -.1678046, -1.3410496, -.1259436, 1.6904088, .0375163, - -.0146173, .0012028, -.0006289, .0001158, -.0000569, - -.0001552, -.0956927, -.0632814, .2041402, .2414667, - -.1407530, .3687073, -1.4760476, .8613806, .7035924, - .0105120, -.0024280, -.0000836, -.0327833, -.0419761, - .0115698, .0850987, .1222370, -.0697808, -.3881995, - .0610383, .6759252, .4204505, -.0039166, .0474400, - .0348917, -.1590664, -.1764763, .0697701, .7603860, - -.5777359, -1.1024108, 1.3130828, .3705680, .0056215, - -.0005017, .0000493, -.0000165, .0001053, .0371577, - .0255950, -.0801994, -.0900730, .0800143, -.1809388, - .6372965, -.1791618, -.8508784, 1.0531476, .2499894, - .0013294, -.0195784, -.0150876, .0677603, .0734501, - -.0196615, -.3410921, .3305801, .5037307, -.4690024, - -.8526638, 1.1336456, .2850500, -.0027314, .0012535, - -.0005253, .0057118, .0040729, -.0187601, -.0215980, - .0080482, .0931346, -.1048969, -.1390012, .1375514, - .2741537, -.3643954, -.2421426, .6272943, .5138243}, + -.0051917, -.0016486, .0005302, -.0001552, .0001053, + -.7487456, -.3876137, .2012140, -.0956927, .0371577, + -.2615860, -.2510255, .1363246, -.0632814, .0255950, + -.0325777, .6832306, -.4066721, .2041402, -.0801994, + .0201456, .3603350, -.3894187, .2414667, -.0900730, + .0085048, -.1465943, .7641091, -.1407530, .0800143, + -.0101368, .2908115, -.4015112, .3687073, -.1809388, + -.0032442, .0303849, .7711521, -1.4760476, .6372965, + .0007086, -.0048395, .0180593, .8613806, -.1791618, + -.0003815, .0022274, -.0049677, .7035924, -.8508784, + .0000397, -.0001929, .0002054, .0105120, 1.0531476, + -.0000157, .0000739, -.0000829, -.0024280, .2499894}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{58.112116, 33.309553, 27.538253, 18.230484, - 14.427148, 11.238129, 7.505177, 5.250125, - 3.548260, 1.994271, 1.159970}, + 14.427148, 11.238129, + 7.505177, 5.250125, 3.548260, 1.994271, + 1.159970}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - .1256606, .8762828, -.0024453, .0033408, -.0027538, - .0026076, -.0018538, -.0007395, .0009385, .0004092, - -.0002786, .0000622, -.0000350, .0000089, -.0000046, - -.0051917, -.7487456, -.2615860, -.0325777, .0201456, - .0085048, -.0101368, -.0032442, .0007086, -.0003815, - .0000397, -.0000157, .0030067, .4513832, .5010479, - .1583126, -.0598390, .0213613, -.0049186, .0018888, - -.0005614, .0001250, -.0000352, .0174072, .2513461, - .5307624, -.2857608, .5656323, .0005997, .0000249, - .0000194, .0341863, -.3929341, -.2529999, 1.1836090, - .0944246, -.0001147, .0004194, .0003408, -.0006043, - -.0000678, .0000519, -.0000125, .0000064, -.0000016, - .0000008, -.0016486, -.3876137, -.2510255, .6832306, - .3603350, -.1465943, .2908115, .0303849, -.0048395, - .0022274, -.0001929, .0000739, -.0011295, -.2510022, - -.3159392, .0639931, .5186800, .5189943, .0498426, - -.0071428, .0015206, -.0003411, .0000775, -.0050467, - -.0859573, -.1560222, .2457048, -.2181933, .5327375, - .4243645, .1168648, -.0098148, .1805054, .1429047, - -.6347507, -.5110795, .7921960, .7040066, -.0100891, - .0220511, .0010291, -.0007053, .0001281, -.0000581, - .0000128, -.0000064, .0005302, .2012140, .1363246, - -.4066721, -.3894187, .7641091, -.4015112, .7711521, - .0180593, -.0049677, .0002054, -.0000829, .0005736, - .1095359, .1473926, -.0786231, -.1771675, -.5061559, - .3506529, .7776464, .1516008, .0000430, -.0001011, - .0049203, -.0930729, -.0750685, .3322846, .3244885, - -.1678046, -1.3410496, -.1259436, 1.6904088, .0375163, - -.0146173, .0012028, -.0006289, .0001158, -.0000569, - -.0001552, -.0956927, -.0632814, .2041402, .2414667, - -.1407530, .3687073, -1.4760476, .8613806, .7035924, - .0105120, -.0024280, -.0000836, -.0327833, -.0419761, - .0115698, .0850987, .1222370, -.0697808, -.3881995, - .0610383, .6759252, .4204505, -.0039166, .0474400, - .0348917, -.1590664, -.1764763, .0697701, .7603860, - -.5777359, -1.1024108, 1.3130828, .3705680, .0056215, - -.0005017, .0000493, -.0000165, .0001053, .0371577, - .0255950, -.0801994, -.0900730, .0800143, -.1809388, - .6372965, -.1791618, -.8508784, 1.0531476, .2499894, - .0013294, -.0195784, -.0150876, .0677603, .0734501, - -.0196615, -.3410921, .3305801, .5037307, -.4690024, - -.8526638, 1.1336456, .2850500, -.0027314, .0012535, - -.0005253, .0057118, .0040729, -.0187601, -.0215980, - .0080482, .0931346, -.1048969, -.1390012, .1375514, - .2741537, -.3643954, -.2421426, .6272943, .5138243}, + .0030067, -.0011295, .0005736, -.0000836, .4513832, + -.2510022, .1095359, -.0327833, .5010479, -.3159392, + .1473926, -.0419761, .1583126, .0639931, -.0786231, + .0115698, -.0598390, .5186800, -.1771675, .0850987, + .0213613, .5189943, -.5061559, .1222370, -.0049186, + .0498426, .3506529, -.0697808, .0018888, -.0071428, + .7776464, -.3881995, -.0005614, .0015206, .1516008, + .0610383, .0001250, -.0003411, .0000430, .6759252, + -.0000352, .0000775, -.0001011, .4204505}, std::vector{5, 5, 5, 1}, std::vector{5, 5, 5, 0}), SlaterTypeAtomicShell( 3, std::vector{31.632165, 19.500417, 12.787924, 8.093836, 7.520518, 4.364677, 2.642847, 1.592222}, std::vector{4, 4, 4, 5, 4, 4, 4, 4}, - std::vector{ - .1256606, .8762828, -.0024453, .0033408, -.0027538, - .0026076, -.0018538, -.0007395, .0009385, .0004092, - -.0002786, .0000622, -.0000350, .0000089, -.0000046, - -.0051917, -.7487456, -.2615860, -.0325777, .0201456, - .0085048, -.0101368, -.0032442, .0007086, -.0003815, - .0000397, -.0000157, .0030067, .4513832, .5010479, - .1583126, -.0598390, .0213613, -.0049186, .0018888, - -.0005614, .0001250, -.0000352, .0174072, .2513461, - .5307624, -.2857608, .5656323, .0005997, .0000249, - .0000194, .0341863, -.3929341, -.2529999, 1.1836090, - .0944246, -.0001147, .0004194, .0003408, -.0006043, - -.0000678, .0000519, -.0000125, .0000064, -.0000016, - .0000008, -.0016486, -.3876137, -.2510255, .6832306, - .3603350, -.1465943, .2908115, .0303849, -.0048395, - .0022274, -.0001929, .0000739, -.0011295, -.2510022, - -.3159392, .0639931, .5186800, .5189943, .0498426, - -.0071428, .0015206, -.0003411, .0000775, -.0050467, - -.0859573, -.1560222, .2457048, -.2181933, .5327375, - .4243645, .1168648, -.0098148, .1805054, .1429047, - -.6347507, -.5110795, .7921960, .7040066, -.0100891, - .0220511, .0010291, -.0007053, .0001281, -.0000581, - .0000128, -.0000064, .0005302, .2012140, .1363246, - -.4066721, -.3894187, .7641091, -.4015112, .7711521, - .0180593, -.0049677, .0002054, -.0000829, .0005736, - .1095359, .1473926, -.0786231, -.1771675, -.5061559, - .3506529, .7776464, .1516008, .0000430, -.0001011, - .0049203, -.0930729, -.0750685, .3322846, .3244885, - -.1678046, -1.3410496, -.1259436, 1.6904088, .0375163, - -.0146173, .0012028, -.0006289, .0001158, -.0000569, - -.0001552, -.0956927, -.0632814, .2041402, .2414667, - -.1407530, .3687073, -1.4760476, .8613806, .7035924, - .0105120, -.0024280, -.0000836, -.0327833, -.0419761, - .0115698, .0850987, .1222370, -.0697808, -.3881995, - .0610383, .6759252, .4204505, -.0039166, .0474400, - .0348917, -.1590664, -.1764763, .0697701, .7603860, - -.5777359, -1.1024108, 1.3130828, .3705680, .0056215, - -.0005017, .0000493, -.0000165, .0001053, .0371577, - .0255950, -.0801994, -.0900730, .0800143, -.1809388, - .6372965, -.1791618, -.8508784, 1.0531476, .2499894, - .0013294, -.0195784, -.0150876, .0677603, .0734501, - -.0196615, -.3410921, .3305801, .5037307, -.4690024, - -.8526638, 1.1336456, .2850500, -.0027314, .0012535, - -.0005253, .0057118, .0040729, -.0187601, -.0215980, - .0080482, .0931346, -.1048969, -.1390012, .1375514, - .2741537, -.3643954, -.2421426, .6272943, .5138243}, + std::vector{.0174072, -.0050467, .2513461, -.0859573, + .5307624, -.1560222, -.2857608, .2457048, + .5656323, -.2181933, .0005997, .5327375, + .0000249, .4243645, .0000194, .1168648}, std::vector{7, 2}, std::vector{7, 0})})}, {92, SlaterTypeAtom( @@ -6300,51 +2839,27 @@ static const std::map k00heavy{ 0.624455}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.1314908, 0.8707000, -0.0027993, 0.0034122, -0.0028187, - 0.0026946, -0.0019406, -0.0008001, 0.0010272, 0.0004334, - -0.0002902, 0.0000596, -0.0000337, 0.0000087, -0.0000045, - -0.0051249, -0.7482162, -0.2616987, -0.0334721, 0.0207619, - 0.0084427, -0.0101210, -0.0033276, 0.0007073, -0.0003724, - 0.0000387, -0.0000154, 0.0027152, 0.4452939, 0.5000852, - 0.1598839, -0.0505788, 0.0172429, -0.0040324, 0.0016720, - -0.0005060, 0.0001200, -0.0000336, 0.0173262, 0.2535423, - 0.5411790, -0.2693791, 0.5353342, 0.0007264, 0.0000012, - 0.0000267, 0.0360605, -0.3958082, -0.2543688, 1.1844169, - 0.0972836, -0.0023122, 0.0016114, 0.0007082, -0.0011048, - -0.0002467, 0.0001694, -0.0000351, 0.0000192, -0.0000049, - 0.0000025, -0.0016296, -0.3878068, -0.2507736, 0.6725172, - 0.3640839, -0.1444753, 0.2942467, 0.0315213, -0.0049035, - 0.0021978, -0.0001905, 0.0000735, -0.0010121, -0.2486259, - -0.3169844, 0.0339453, 0.5362811, 0.5327484, 0.0445032, - -0.0073936, 0.0016063, -0.0003694, 0.0000865, -0.0052546, - -0.0902488, -0.1678375, 0.2490057, -0.2087695, 0.5444776, - 0.4097294, 0.1029628, -0.0104367, 0.1817428, 0.1442157, - -0.6366599, -0.5195679, 0.8245638, 0.6819648, -0.0072509, - 0.0174997, 0.0000580, -0.0000975, 0.0000098, 0.0000061, - -0.0000029, 0.0000016, 0.0005308, 0.2019396, 0.1366214, - -0.3976681, -0.3881445, 0.7651783, -0.4382001, 0.7935277, - 0.0191574, -0.0050914, 0.0002247, -0.0000905, 0.0005306, - 0.1096356, 0.1495831, -0.0599203, -0.2012601, -0.5089289, - 0.4056180, 0.7518230, 0.1266983, -0.0005318, 0.0000319, - 0.0054282, -0.0941977, -0.0757363, 0.3337270, 0.3331668, - -0.1999833, -1.3362989, -0.1067436, 1.6897707, 0.0368797, - -0.0137299, 0.0009063, -0.0004794, 0.0000846, -0.0000410, - -0.0001544, -0.0967574, -0.0637979, 0.2011532, 0.2432007, - -0.1247374, 0.3990900, -1.5366656, 0.8571387, 0.7235066, - 0.0105908, -0.0024430, -0.0000765, -0.0328603, -0.0427889, - 0.0076067, 0.0873852, 0.1303788, -0.0935432, -0.3848184, - 0.0913131, 0.6762321, 0.4057067, -0.0042967, 0.0484274, - 0.0353325, -0.1605925, -0.1830407, 0.0905686, 0.7577003, - -0.6211925, -1.0919565, 1.2764231, 0.4240410, 0.0062788, - -0.0008014, 0.0001061, -0.0000447, 0.0001039, 0.0374712, - 0.0257179, -0.0788096, -0.0906799, 0.0696329, -0.1936617, - 0.6684159, -0.1924570, -0.8406671, 1.0397185, 0.2585087, - 0.0014728, -0.0199500, -0.0152640, 0.0683254, 0.0761320, - -0.0284888, -0.3396144, 0.3534489, 0.4974137, -0.4438245, - -0.8753248, 1.1316892, 0.2752913, -0.0028955, 0.0013112, - -0.0005596, 0.0057314, 0.0040598, -0.0186350, -0.0220267, - 0.0104142, 0.0911806, -0.1100545, -0.1348177, 0.1282830, - 0.2754573, -0.3579043, -0.2339463, 0.6309013, 0.5074851}, + 0.1314908, 0.0360605, -0.0104367, 0.0054282, -0.0042967, + 0.0014728, -0.0005596, 0.8707000, -0.3958082, 0.1817428, + -0.0941977, 0.0484274, -0.0199500, 0.0057314, -0.0027993, + -0.2543688, 0.1442157, -0.0757363, 0.0353325, -0.0152640, + 0.0040598, 0.0034122, 1.1844169, -0.6366599, 0.3337270, + -0.1605925, 0.0683254, -0.0186350, -0.0028187, 0.0972836, + -0.5195679, 0.3331668, -0.1830407, 0.0761320, -0.0220267, + 0.0026946, -0.0023122, 0.8245638, -0.1999833, 0.0905686, + -0.0284888, 0.0104142, -0.0019406, 0.0016114, 0.6819648, + -1.3362989, 0.7577003, -0.3396144, 0.0911806, -0.0008001, + 0.0007082, -0.0072509, -0.1067436, -0.6211925, 0.3534489, + -0.1100545, 0.0010272, -0.0011048, 0.0174997, 1.6897707, + -1.0919565, 0.4974137, -0.1348177, 0.0004334, -0.0002467, + 0.0000580, 0.0368797, 1.2764231, -0.4438245, 0.1282830, + -0.0002902, 0.0001694, -0.0000975, -0.0137299, 0.4240410, + -0.8753248, 0.2754573, 0.0000596, -0.0000351, 0.0000098, + 0.0009063, 0.0062788, 1.1316892, -0.3579043, -0.0000337, + 0.0000192, 0.0000061, -0.0004794, -0.0008014, 0.2752913, + -0.2339463, 0.0000087, -0.0000049, -0.0000029, 0.0000846, + 0.0001061, -0.0028955, 0.6309013, -0.0000045, 0.0000025, + 0.0000016, -0.0000410, -0.0000447, 0.0013112, 0.5074851}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -6354,51 +2869,18 @@ static const std::map k00heavy{ 6.102765, 4.908426, 2.276364, 1.544958}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.1314908, 0.8707000, -0.0027993, 0.0034122, -0.0028187, - 0.0026946, -0.0019406, -0.0008001, 0.0010272, 0.0004334, - -0.0002902, 0.0000596, -0.0000337, 0.0000087, -0.0000045, - -0.0051249, -0.7482162, -0.2616987, -0.0334721, 0.0207619, - 0.0084427, -0.0101210, -0.0033276, 0.0007073, -0.0003724, - 0.0000387, -0.0000154, 0.0027152, 0.4452939, 0.5000852, - 0.1598839, -0.0505788, 0.0172429, -0.0040324, 0.0016720, - -0.0005060, 0.0001200, -0.0000336, 0.0173262, 0.2535423, - 0.5411790, -0.2693791, 0.5353342, 0.0007264, 0.0000012, - 0.0000267, 0.0360605, -0.3958082, -0.2543688, 1.1844169, - 0.0972836, -0.0023122, 0.0016114, 0.0007082, -0.0011048, - -0.0002467, 0.0001694, -0.0000351, 0.0000192, -0.0000049, - 0.0000025, -0.0016296, -0.3878068, -0.2507736, 0.6725172, - 0.3640839, -0.1444753, 0.2942467, 0.0315213, -0.0049035, - 0.0021978, -0.0001905, 0.0000735, -0.0010121, -0.2486259, - -0.3169844, 0.0339453, 0.5362811, 0.5327484, 0.0445032, - -0.0073936, 0.0016063, -0.0003694, 0.0000865, -0.0052546, - -0.0902488, -0.1678375, 0.2490057, -0.2087695, 0.5444776, - 0.4097294, 0.1029628, -0.0104367, 0.1817428, 0.1442157, - -0.6366599, -0.5195679, 0.8245638, 0.6819648, -0.0072509, - 0.0174997, 0.0000580, -0.0000975, 0.0000098, 0.0000061, - -0.0000029, 0.0000016, 0.0005308, 0.2019396, 0.1366214, - -0.3976681, -0.3881445, 0.7651783, -0.4382001, 0.7935277, - 0.0191574, -0.0050914, 0.0002247, -0.0000905, 0.0005306, - 0.1096356, 0.1495831, -0.0599203, -0.2012601, -0.5089289, - 0.4056180, 0.7518230, 0.1266983, -0.0005318, 0.0000319, - 0.0054282, -0.0941977, -0.0757363, 0.3337270, 0.3331668, - -0.1999833, -1.3362989, -0.1067436, 1.6897707, 0.0368797, - -0.0137299, 0.0009063, -0.0004794, 0.0000846, -0.0000410, - -0.0001544, -0.0967574, -0.0637979, 0.2011532, 0.2432007, - -0.1247374, 0.3990900, -1.5366656, 0.8571387, 0.7235066, - 0.0105908, -0.0024430, -0.0000765, -0.0328603, -0.0427889, - 0.0076067, 0.0873852, 0.1303788, -0.0935432, -0.3848184, - 0.0913131, 0.6762321, 0.4057067, -0.0042967, 0.0484274, - 0.0353325, -0.1605925, -0.1830407, 0.0905686, 0.7577003, - -0.6211925, -1.0919565, 1.2764231, 0.4240410, 0.0062788, - -0.0008014, 0.0001061, -0.0000447, 0.0001039, 0.0374712, - 0.0257179, -0.0788096, -0.0906799, 0.0696329, -0.1936617, - 0.6684159, -0.1924570, -0.8406671, 1.0397185, 0.2585087, - 0.0014728, -0.0199500, -0.0152640, 0.0683254, 0.0761320, - -0.0284888, -0.3396144, 0.3534489, 0.4974137, -0.4438245, - -0.8753248, 1.1316892, 0.2752913, -0.0028955, 0.0013112, - -0.0005596, 0.0057314, 0.0040598, -0.0186350, -0.0220267, - 0.0104142, 0.0911806, -0.1100545, -0.1348177, 0.1282830, - 0.2754573, -0.3579043, -0.2339463, 0.6309013, 0.5074851}, + -0.0051249, -0.0016296, 0.0005308, -0.0001544, 0.0001039, + -0.7482162, -0.3878068, 0.2019396, -0.0967574, 0.0374712, + -0.2616987, -0.2507736, 0.1366214, -0.0637979, 0.0257179, + -0.0334721, 0.6725172, -0.3976681, 0.2011532, -0.0788096, + 0.0207619, 0.3640839, -0.3881445, 0.2432007, -0.0906799, + 0.0084427, -0.1444753, 0.7651783, -0.1247374, 0.0696329, + -0.0101210, 0.2942467, -0.4382001, 0.3990900, -0.1936617, + -0.0033276, 0.0315213, 0.7935277, -1.5366656, 0.6684159, + 0.0007073, -0.0049035, 0.0191574, 0.8571387, -0.1924570, + -0.0003724, 0.0021978, -0.0050914, 0.7235066, -0.8406671, + 0.0000387, -0.0001905, 0.0002247, 0.0105908, 1.0397185, + -0.0000154, 0.0000735, -0.0000905, -0.0024430, 0.2585087}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( @@ -6408,51 +2890,15 @@ static const std::map k00heavy{ 3.534011, 2.016503, 1.175780}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - 0.1314908, 0.8707000, -0.0027993, 0.0034122, -0.0028187, - 0.0026946, -0.0019406, -0.0008001, 0.0010272, 0.0004334, - -0.0002902, 0.0000596, -0.0000337, 0.0000087, -0.0000045, - -0.0051249, -0.7482162, -0.2616987, -0.0334721, 0.0207619, - 0.0084427, -0.0101210, -0.0033276, 0.0007073, -0.0003724, - 0.0000387, -0.0000154, 0.0027152, 0.4452939, 0.5000852, - 0.1598839, -0.0505788, 0.0172429, -0.0040324, 0.0016720, - -0.0005060, 0.0001200, -0.0000336, 0.0173262, 0.2535423, - 0.5411790, -0.2693791, 0.5353342, 0.0007264, 0.0000012, - 0.0000267, 0.0360605, -0.3958082, -0.2543688, 1.1844169, - 0.0972836, -0.0023122, 0.0016114, 0.0007082, -0.0011048, - -0.0002467, 0.0001694, -0.0000351, 0.0000192, -0.0000049, - 0.0000025, -0.0016296, -0.3878068, -0.2507736, 0.6725172, - 0.3640839, -0.1444753, 0.2942467, 0.0315213, -0.0049035, - 0.0021978, -0.0001905, 0.0000735, -0.0010121, -0.2486259, - -0.3169844, 0.0339453, 0.5362811, 0.5327484, 0.0445032, - -0.0073936, 0.0016063, -0.0003694, 0.0000865, -0.0052546, - -0.0902488, -0.1678375, 0.2490057, -0.2087695, 0.5444776, - 0.4097294, 0.1029628, -0.0104367, 0.1817428, 0.1442157, - -0.6366599, -0.5195679, 0.8245638, 0.6819648, -0.0072509, - 0.0174997, 0.0000580, -0.0000975, 0.0000098, 0.0000061, - -0.0000029, 0.0000016, 0.0005308, 0.2019396, 0.1366214, - -0.3976681, -0.3881445, 0.7651783, -0.4382001, 0.7935277, - 0.0191574, -0.0050914, 0.0002247, -0.0000905, 0.0005306, - 0.1096356, 0.1495831, -0.0599203, -0.2012601, -0.5089289, - 0.4056180, 0.7518230, 0.1266983, -0.0005318, 0.0000319, - 0.0054282, -0.0941977, -0.0757363, 0.3337270, 0.3331668, - -0.1999833, -1.3362989, -0.1067436, 1.6897707, 0.0368797, - -0.0137299, 0.0009063, -0.0004794, 0.0000846, -0.0000410, - -0.0001544, -0.0967574, -0.0637979, 0.2011532, 0.2432007, - -0.1247374, 0.3990900, -1.5366656, 0.8571387, 0.7235066, - 0.0105908, -0.0024430, -0.0000765, -0.0328603, -0.0427889, - 0.0076067, 0.0873852, 0.1303788, -0.0935432, -0.3848184, - 0.0913131, 0.6762321, 0.4057067, -0.0042967, 0.0484274, - 0.0353325, -0.1605925, -0.1830407, 0.0905686, 0.7577003, - -0.6211925, -1.0919565, 1.2764231, 0.4240410, 0.0062788, - -0.0008014, 0.0001061, -0.0000447, 0.0001039, 0.0374712, - 0.0257179, -0.0788096, -0.0906799, 0.0696329, -0.1936617, - 0.6684159, -0.1924570, -0.8406671, 1.0397185, 0.2585087, - 0.0014728, -0.0199500, -0.0152640, 0.0683254, 0.0761320, - -0.0284888, -0.3396144, 0.3534489, 0.4974137, -0.4438245, - -0.8753248, 1.1316892, 0.2752913, -0.0028955, 0.0013112, - -0.0005596, 0.0057314, 0.0040598, -0.0186350, -0.0220267, - 0.0104142, 0.0911806, -0.1100545, -0.1348177, 0.1282830, - 0.2754573, -0.3579043, -0.2339463, 0.6309013, 0.5074851}, + 0.0027152, -0.0010121, 0.0005306, -0.0000765, 0.4452939, + -0.2486259, 0.1096356, -0.0328603, 0.5000852, -0.3169844, + 0.1495831, -0.0427889, 0.1598839, 0.0339453, -0.0599203, + 0.0076067, -0.0505788, 0.5362811, -0.2012601, 0.0873852, + 0.0172429, 0.5327484, -0.5089289, 0.1303788, -0.0040324, + 0.0445032, 0.4056180, -0.0935432, 0.0016720, -0.0073936, + 0.7518230, -0.3848184, -0.0005060, 0.0016063, 0.1266983, + 0.0913131, 0.0001200, -0.0003694, -0.0005318, 0.6762321, + -0.0000336, 0.0000865, 0.0000319, 0.4057067}, std::vector{5, 5, 5, 1}, std::vector{5, 5, 5, 0}), SlaterTypeAtomicShell( 3, @@ -6460,51 +2906,10 @@ static const std::map k00heavy{ 7.637119, 4.494502, 2.762193, 1.697246}, std::vector{4, 4, 4, 5, 4, 4, 4, 4}, std::vector{ - 0.1314908, 0.8707000, -0.0027993, 0.0034122, -0.0028187, - 0.0026946, -0.0019406, -0.0008001, 0.0010272, 0.0004334, - -0.0002902, 0.0000596, -0.0000337, 0.0000087, -0.0000045, - -0.0051249, -0.7482162, -0.2616987, -0.0334721, 0.0207619, - 0.0084427, -0.0101210, -0.0033276, 0.0007073, -0.0003724, - 0.0000387, -0.0000154, 0.0027152, 0.4452939, 0.5000852, - 0.1598839, -0.0505788, 0.0172429, -0.0040324, 0.0016720, - -0.0005060, 0.0001200, -0.0000336, 0.0173262, 0.2535423, - 0.5411790, -0.2693791, 0.5353342, 0.0007264, 0.0000012, - 0.0000267, 0.0360605, -0.3958082, -0.2543688, 1.1844169, - 0.0972836, -0.0023122, 0.0016114, 0.0007082, -0.0011048, - -0.0002467, 0.0001694, -0.0000351, 0.0000192, -0.0000049, - 0.0000025, -0.0016296, -0.3878068, -0.2507736, 0.6725172, - 0.3640839, -0.1444753, 0.2942467, 0.0315213, -0.0049035, - 0.0021978, -0.0001905, 0.0000735, -0.0010121, -0.2486259, - -0.3169844, 0.0339453, 0.5362811, 0.5327484, 0.0445032, - -0.0073936, 0.0016063, -0.0003694, 0.0000865, -0.0052546, - -0.0902488, -0.1678375, 0.2490057, -0.2087695, 0.5444776, - 0.4097294, 0.1029628, -0.0104367, 0.1817428, 0.1442157, - -0.6366599, -0.5195679, 0.8245638, 0.6819648, -0.0072509, - 0.0174997, 0.0000580, -0.0000975, 0.0000098, 0.0000061, - -0.0000029, 0.0000016, 0.0005308, 0.2019396, 0.1366214, - -0.3976681, -0.3881445, 0.7651783, -0.4382001, 0.7935277, - 0.0191574, -0.0050914, 0.0002247, -0.0000905, 0.0005306, - 0.1096356, 0.1495831, -0.0599203, -0.2012601, -0.5089289, - 0.4056180, 0.7518230, 0.1266983, -0.0005318, 0.0000319, - 0.0054282, -0.0941977, -0.0757363, 0.3337270, 0.3331668, - -0.1999833, -1.3362989, -0.1067436, 1.6897707, 0.0368797, - -0.0137299, 0.0009063, -0.0004794, 0.0000846, -0.0000410, - -0.0001544, -0.0967574, -0.0637979, 0.2011532, 0.2432007, - -0.1247374, 0.3990900, -1.5366656, 0.8571387, 0.7235066, - 0.0105908, -0.0024430, -0.0000765, -0.0328603, -0.0427889, - 0.0076067, 0.0873852, 0.1303788, -0.0935432, -0.3848184, - 0.0913131, 0.6762321, 0.4057067, -0.0042967, 0.0484274, - 0.0353325, -0.1605925, -0.1830407, 0.0905686, 0.7577003, - -0.6211925, -1.0919565, 1.2764231, 0.4240410, 0.0062788, - -0.0008014, 0.0001061, -0.0000447, 0.0001039, 0.0374712, - 0.0257179, -0.0788096, -0.0906799, 0.0696329, -0.1936617, - 0.6684159, -0.1924570, -0.8406671, 1.0397185, 0.2585087, - 0.0014728, -0.0199500, -0.0152640, 0.0683254, 0.0761320, - -0.0284888, -0.3396144, 0.3534489, 0.4974137, -0.4438245, - -0.8753248, 1.1316892, 0.2752913, -0.0028955, 0.0013112, - -0.0005596, 0.0057314, 0.0040598, -0.0186350, -0.0220267, - 0.0104142, 0.0911806, -0.1100545, -0.1348177, 0.1282830, - 0.2754573, -0.3579043, -0.2339463, 0.6309013, 0.5074851}, + 0.0173262, -0.0052546, 0.2535423, -0.0902488, 0.5411790, + -0.1678375, -0.2693791, 0.2490057, 0.5353342, -0.2087695, + 0.0007264, 0.5444776, 0.0000012, 0.4097294, 0.0000267, + 0.1029628}, std::vector{7, 3}, std::vector{7, 0})})}, {93, SlaterTypeAtom( @@ -6527,51 +2932,27 @@ static const std::map k00heavy{ 0.631665}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.1343917, 0.8678982, -0.0029337, 0.0034179, -0.0028359, - 0.0027276, -0.0019933, -0.0008405, 0.0010931, 0.0004426, - -0.0002907, 0.0000555, -0.0000317, 0.0000086, -0.0000044, - -0.0048270, -0.7422903, -0.2670696, -0.0356388, 0.0218842, - 0.0108430, -0.0126169, -0.0033194, 0.0007071, -0.0003571, - 0.0000371, -0.0000149, 0.0025074, 0.4434644, 0.4999990, - 0.1592036, -0.0479455, 0.0173030, -0.0040757, 0.0016040, - -0.0004827, 0.0001158, -0.0000325, 0.0173290, 0.2570496, - 0.5549359, -0.2495822, 0.4970536, 0.0010352, -0.0000734, - 0.0000457, 0.0368104, -0.3970082, -0.2546249, 1.1868140, - 0.0953727, -0.0024525, 0.0016558, 0.0007142, -0.0011328, - -0.0002366, 0.0001595, -0.0000307, 0.0000168, -0.0000045, - 0.0000023, -0.0015541, -0.3849882, -0.2512748, 0.6418773, - 0.3810820, -0.2163944, 0.3756981, 0.0286987, -0.0046485, - 0.0019768, -0.0001713, 0.0000666, -0.0009314, -0.2486235, - -0.3190699, 0.0322588, 0.5559391, 0.5151074, 0.0429752, - -0.0065541, 0.0014416, -0.0003336, 0.0000803, -0.0054495, - -0.0942117, -0.1800340, 0.2512498, -0.1889442, 0.5524970, - 0.3919522, 0.0936136, -0.0105433, 0.1821941, 0.1447526, - -0.6390351, -0.5239401, 0.8498045, 0.6643896, -0.0048067, - 0.0134876, -0.0007013, 0.0003561, -0.0000635, 0.0000461, - -0.0000133, 0.0000069, 0.0005013, 0.2010913, 0.1368927, - -0.3751215, -0.3935642, 0.8841048, -0.5804887, 0.8061956, - 0.0192812, -0.0046104, 0.0002056, -0.0000843, 0.0004951, - 0.1107118, 0.1520348, -0.0578188, -0.2141228, -0.5171513, - 0.4253201, 0.7519919, 0.1204323, -0.0005976, 0.0001207, - 0.0056178, -0.0948431, -0.0760545, 0.3355096, 0.3390005, - -0.2242182, -1.3368266, -0.0823746, 1.6835920, 0.0359330, - -0.0125797, 0.0006273, -0.0003354, 0.0000551, -0.0000255, - -0.0001454, -0.0969912, -0.0643617, 0.1901189, 0.2457944, - -0.2175893, 0.5330546, -1.5975648, 0.8424604, 0.7591643, - 0.0104748, -0.0024021, -0.0000702, -0.0331798, -0.0435882, - 0.0076451, 0.0909319, 0.1329712, -0.1006215, -0.3868394, - 0.1015471, 0.6756351, 0.4010019, -0.0045077, 0.0491461, - 0.0356050, -0.1622336, -0.1880471, 0.1070633, 0.7571182, - -0.6676425, -1.0760378, 1.2369751, 0.4790863, 0.0066803, - -0.0010071, 0.0001516, -0.0000661, 0.0001005, 0.0374270, - 0.0258674, -0.0742010, -0.0912397, 0.1119455, -0.2553151, - 0.6970016, -0.2006762, -0.8345362, 1.0321561, 0.2596025, - 0.0015484, -0.0201991, -0.0153526, 0.0688821, 0.0781109, - -0.0354662, -0.3386774, 0.3774725, 0.4880384, -0.4223888, - -0.8931137, 1.1379661, 0.2577664, -0.0033857, 0.0014761, - -0.0005747, 0.0057232, 0.0040282, -0.0185318, -0.0222755, - 0.0122246, 0.0895205, -0.1154583, -0.1300636, 0.1204914, - 0.2757327, -0.3556423, -0.2247304, 0.6115717, 0.5262049}, + 0.1343917, 0.0368104, -0.0105433, 0.0056178, -0.0045077, + 0.0015484, -0.0005747, 0.8678982, -0.3970082, 0.1821941, + -0.0948431, 0.0491461, -0.0201991, 0.0057232, -0.0029337, + -0.2546249, 0.1447526, -0.0760545, 0.0356050, -0.0153526, + 0.0040282, 0.0034179, 1.1868140, -0.6390351, 0.3355096, + -0.1622336, 0.0688821, -0.0185318, -0.0028359, 0.0953727, + -0.5239401, 0.3390005, -0.1880471, 0.0781109, -0.0222755, + 0.0027276, -0.0024525, 0.8498045, -0.2242182, 0.1070633, + -0.0354662, 0.0122246, -0.0019933, 0.0016558, 0.6643896, + -1.3368266, 0.7571182, -0.3386774, 0.0895205, -0.0008405, + 0.0007142, -0.0048067, -0.0823746, -0.6676425, 0.3774725, + -0.1154583, 0.0010931, -0.0011328, 0.0134876, 1.6835920, + -1.0760378, 0.4880384, -0.1300636, 0.0004426, -0.0002366, + -0.0007013, 0.0359330, 1.2369751, -0.4223888, 0.1204914, + -0.0002907, 0.0001595, 0.0003561, -0.0125797, 0.4790863, + -0.8931137, 0.2757327, 0.0000555, -0.0000307, -0.0000635, + 0.0006273, 0.0066803, 1.1379661, -0.3556423, -0.0000317, + 0.0000168, 0.0000461, -0.0003354, -0.0010071, 0.2577664, + -0.2247304, 0.0000086, -0.0000045, -0.0000133, 0.0000551, + 0.0001516, -0.0033857, 0.6115717, -0.0000044, 0.0000023, + 0.0000069, -0.0000255, -0.0000661, 0.0014761, 0.5262049}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -6581,51 +2962,18 @@ static const std::map k00heavy{ 6.297562, 5.026719, 2.313627, 1.567881}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.1343917, 0.8678982, -0.0029337, 0.0034179, -0.0028359, - 0.0027276, -0.0019933, -0.0008405, 0.0010931, 0.0004426, - -0.0002907, 0.0000555, -0.0000317, 0.0000086, -0.0000044, - -0.0048270, -0.7422903, -0.2670696, -0.0356388, 0.0218842, - 0.0108430, -0.0126169, -0.0033194, 0.0007071, -0.0003571, - 0.0000371, -0.0000149, 0.0025074, 0.4434644, 0.4999990, - 0.1592036, -0.0479455, 0.0173030, -0.0040757, 0.0016040, - -0.0004827, 0.0001158, -0.0000325, 0.0173290, 0.2570496, - 0.5549359, -0.2495822, 0.4970536, 0.0010352, -0.0000734, - 0.0000457, 0.0368104, -0.3970082, -0.2546249, 1.1868140, - 0.0953727, -0.0024525, 0.0016558, 0.0007142, -0.0011328, - -0.0002366, 0.0001595, -0.0000307, 0.0000168, -0.0000045, - 0.0000023, -0.0015541, -0.3849882, -0.2512748, 0.6418773, - 0.3810820, -0.2163944, 0.3756981, 0.0286987, -0.0046485, - 0.0019768, -0.0001713, 0.0000666, -0.0009314, -0.2486235, - -0.3190699, 0.0322588, 0.5559391, 0.5151074, 0.0429752, - -0.0065541, 0.0014416, -0.0003336, 0.0000803, -0.0054495, - -0.0942117, -0.1800340, 0.2512498, -0.1889442, 0.5524970, - 0.3919522, 0.0936136, -0.0105433, 0.1821941, 0.1447526, - -0.6390351, -0.5239401, 0.8498045, 0.6643896, -0.0048067, - 0.0134876, -0.0007013, 0.0003561, -0.0000635, 0.0000461, - -0.0000133, 0.0000069, 0.0005013, 0.2010913, 0.1368927, - -0.3751215, -0.3935642, 0.8841048, -0.5804887, 0.8061956, - 0.0192812, -0.0046104, 0.0002056, -0.0000843, 0.0004951, - 0.1107118, 0.1520348, -0.0578188, -0.2141228, -0.5171513, - 0.4253201, 0.7519919, 0.1204323, -0.0005976, 0.0001207, - 0.0056178, -0.0948431, -0.0760545, 0.3355096, 0.3390005, - -0.2242182, -1.3368266, -0.0823746, 1.6835920, 0.0359330, - -0.0125797, 0.0006273, -0.0003354, 0.0000551, -0.0000255, - -0.0001454, -0.0969912, -0.0643617, 0.1901189, 0.2457944, - -0.2175893, 0.5330546, -1.5975648, 0.8424604, 0.7591643, - 0.0104748, -0.0024021, -0.0000702, -0.0331798, -0.0435882, - 0.0076451, 0.0909319, 0.1329712, -0.1006215, -0.3868394, - 0.1015471, 0.6756351, 0.4010019, -0.0045077, 0.0491461, - 0.0356050, -0.1622336, -0.1880471, 0.1070633, 0.7571182, - -0.6676425, -1.0760378, 1.2369751, 0.4790863, 0.0066803, - -0.0010071, 0.0001516, -0.0000661, 0.0001005, 0.0374270, - 0.0258674, -0.0742010, -0.0912397, 0.1119455, -0.2553151, - 0.6970016, -0.2006762, -0.8345362, 1.0321561, 0.2596025, - 0.0015484, -0.0201991, -0.0153526, 0.0688821, 0.0781109, - -0.0354662, -0.3386774, 0.3774725, 0.4880384, -0.4223888, - -0.8931137, 1.1379661, 0.2577664, -0.0033857, 0.0014761, - -0.0005747, 0.0057232, 0.0040282, -0.0185318, -0.0222755, - 0.0122246, 0.0895205, -0.1154583, -0.1300636, 0.1204914, - 0.2757327, -0.3556423, -0.2247304, 0.6115717, 0.5262049}, + -0.0048270, -0.0015541, 0.0005013, -0.0001454, 0.0001005, + -0.7422903, -0.3849882, 0.2010913, -0.0969912, 0.0374270, + -0.2670696, -0.2512748, 0.1368927, -0.0643617, 0.0258674, + -0.0356388, 0.6418773, -0.3751215, 0.1901189, -0.0742010, + 0.0218842, 0.3810820, -0.3935642, 0.2457944, -0.0912397, + 0.0108430, -0.2163944, 0.8841048, -0.2175893, 0.1119455, + -0.0126169, 0.3756981, -0.5804887, 0.5330546, -0.2553151, + -0.0033194, 0.0286987, 0.8061956, -1.5975648, 0.6970016, + 0.0007071, -0.0046485, 0.0192812, 0.8424604, -0.2006762, + -0.0003571, 0.0019768, -0.0046104, 0.7591643, -0.8345362, + 0.0000371, -0.0001713, 0.0002056, 0.0104748, 1.0321561, + -0.0000149, 0.0000666, -0.0000843, -0.0024021, 0.2596025}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( @@ -6635,51 +2983,15 @@ static const std::map k00heavy{ 3.587342, 2.054373, 1.197641}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - 0.1343917, 0.8678982, -0.0029337, 0.0034179, -0.0028359, - 0.0027276, -0.0019933, -0.0008405, 0.0010931, 0.0004426, - -0.0002907, 0.0000555, -0.0000317, 0.0000086, -0.0000044, - -0.0048270, -0.7422903, -0.2670696, -0.0356388, 0.0218842, - 0.0108430, -0.0126169, -0.0033194, 0.0007071, -0.0003571, - 0.0000371, -0.0000149, 0.0025074, 0.4434644, 0.4999990, - 0.1592036, -0.0479455, 0.0173030, -0.0040757, 0.0016040, - -0.0004827, 0.0001158, -0.0000325, 0.0173290, 0.2570496, - 0.5549359, -0.2495822, 0.4970536, 0.0010352, -0.0000734, - 0.0000457, 0.0368104, -0.3970082, -0.2546249, 1.1868140, - 0.0953727, -0.0024525, 0.0016558, 0.0007142, -0.0011328, - -0.0002366, 0.0001595, -0.0000307, 0.0000168, -0.0000045, - 0.0000023, -0.0015541, -0.3849882, -0.2512748, 0.6418773, - 0.3810820, -0.2163944, 0.3756981, 0.0286987, -0.0046485, - 0.0019768, -0.0001713, 0.0000666, -0.0009314, -0.2486235, - -0.3190699, 0.0322588, 0.5559391, 0.5151074, 0.0429752, - -0.0065541, 0.0014416, -0.0003336, 0.0000803, -0.0054495, - -0.0942117, -0.1800340, 0.2512498, -0.1889442, 0.5524970, - 0.3919522, 0.0936136, -0.0105433, 0.1821941, 0.1447526, - -0.6390351, -0.5239401, 0.8498045, 0.6643896, -0.0048067, - 0.0134876, -0.0007013, 0.0003561, -0.0000635, 0.0000461, - -0.0000133, 0.0000069, 0.0005013, 0.2010913, 0.1368927, - -0.3751215, -0.3935642, 0.8841048, -0.5804887, 0.8061956, - 0.0192812, -0.0046104, 0.0002056, -0.0000843, 0.0004951, - 0.1107118, 0.1520348, -0.0578188, -0.2141228, -0.5171513, - 0.4253201, 0.7519919, 0.1204323, -0.0005976, 0.0001207, - 0.0056178, -0.0948431, -0.0760545, 0.3355096, 0.3390005, - -0.2242182, -1.3368266, -0.0823746, 1.6835920, 0.0359330, - -0.0125797, 0.0006273, -0.0003354, 0.0000551, -0.0000255, - -0.0001454, -0.0969912, -0.0643617, 0.1901189, 0.2457944, - -0.2175893, 0.5330546, -1.5975648, 0.8424604, 0.7591643, - 0.0104748, -0.0024021, -0.0000702, -0.0331798, -0.0435882, - 0.0076451, 0.0909319, 0.1329712, -0.1006215, -0.3868394, - 0.1015471, 0.6756351, 0.4010019, -0.0045077, 0.0491461, - 0.0356050, -0.1622336, -0.1880471, 0.1070633, 0.7571182, - -0.6676425, -1.0760378, 1.2369751, 0.4790863, 0.0066803, - -0.0010071, 0.0001516, -0.0000661, 0.0001005, 0.0374270, - 0.0258674, -0.0742010, -0.0912397, 0.1119455, -0.2553151, - 0.6970016, -0.2006762, -0.8345362, 1.0321561, 0.2596025, - 0.0015484, -0.0201991, -0.0153526, 0.0688821, 0.0781109, - -0.0354662, -0.3386774, 0.3774725, 0.4880384, -0.4223888, - -0.8931137, 1.1379661, 0.2577664, -0.0033857, 0.0014761, - -0.0005747, 0.0057232, 0.0040282, -0.0185318, -0.0222755, - 0.0122246, 0.0895205, -0.1154583, -0.1300636, 0.1204914, - 0.2757327, -0.3556423, -0.2247304, 0.6115717, 0.5262049}, + 0.0025074, -0.0009314, 0.0004951, -0.0000702, 0.4434644, + -0.2486235, 0.1107118, -0.0331798, 0.4999990, -0.3190699, + 0.1520348, -0.0435882, 0.1592036, 0.0322588, -0.0578188, + 0.0076451, -0.0479455, 0.5559391, -0.2141228, 0.0909319, + 0.0173030, 0.5151074, -0.5171513, 0.1329712, -0.0040757, + 0.0429752, 0.4253201, -0.1006215, 0.0016040, -0.0065541, + 0.7519919, -0.3868394, -0.0004827, 0.0014416, 0.1204323, + 0.1015471, 0.0001158, -0.0003336, -0.0005976, 0.6756351, + -0.0000325, 0.0000803, 0.0001207, 0.4010019}, std::vector{5, 5, 5, 1}, std::vector{5, 5, 5, 0}), SlaterTypeAtomicShell( 3, @@ -6687,51 +2999,10 @@ static const std::map k00heavy{ 7.711586, 4.587557, 2.847582, 1.776473}, std::vector{4, 4, 4, 5, 4, 4, 4, 4}, std::vector{ - 0.1343917, 0.8678982, -0.0029337, 0.0034179, -0.0028359, - 0.0027276, -0.0019933, -0.0008405, 0.0010931, 0.0004426, - -0.0002907, 0.0000555, -0.0000317, 0.0000086, -0.0000044, - -0.0048270, -0.7422903, -0.2670696, -0.0356388, 0.0218842, - 0.0108430, -0.0126169, -0.0033194, 0.0007071, -0.0003571, - 0.0000371, -0.0000149, 0.0025074, 0.4434644, 0.4999990, - 0.1592036, -0.0479455, 0.0173030, -0.0040757, 0.0016040, - -0.0004827, 0.0001158, -0.0000325, 0.0173290, 0.2570496, - 0.5549359, -0.2495822, 0.4970536, 0.0010352, -0.0000734, - 0.0000457, 0.0368104, -0.3970082, -0.2546249, 1.1868140, - 0.0953727, -0.0024525, 0.0016558, 0.0007142, -0.0011328, - -0.0002366, 0.0001595, -0.0000307, 0.0000168, -0.0000045, - 0.0000023, -0.0015541, -0.3849882, -0.2512748, 0.6418773, - 0.3810820, -0.2163944, 0.3756981, 0.0286987, -0.0046485, - 0.0019768, -0.0001713, 0.0000666, -0.0009314, -0.2486235, - -0.3190699, 0.0322588, 0.5559391, 0.5151074, 0.0429752, - -0.0065541, 0.0014416, -0.0003336, 0.0000803, -0.0054495, - -0.0942117, -0.1800340, 0.2512498, -0.1889442, 0.5524970, - 0.3919522, 0.0936136, -0.0105433, 0.1821941, 0.1447526, - -0.6390351, -0.5239401, 0.8498045, 0.6643896, -0.0048067, - 0.0134876, -0.0007013, 0.0003561, -0.0000635, 0.0000461, - -0.0000133, 0.0000069, 0.0005013, 0.2010913, 0.1368927, - -0.3751215, -0.3935642, 0.8841048, -0.5804887, 0.8061956, - 0.0192812, -0.0046104, 0.0002056, -0.0000843, 0.0004951, - 0.1107118, 0.1520348, -0.0578188, -0.2141228, -0.5171513, - 0.4253201, 0.7519919, 0.1204323, -0.0005976, 0.0001207, - 0.0056178, -0.0948431, -0.0760545, 0.3355096, 0.3390005, - -0.2242182, -1.3368266, -0.0823746, 1.6835920, 0.0359330, - -0.0125797, 0.0006273, -0.0003354, 0.0000551, -0.0000255, - -0.0001454, -0.0969912, -0.0643617, 0.1901189, 0.2457944, - -0.2175893, 0.5330546, -1.5975648, 0.8424604, 0.7591643, - 0.0104748, -0.0024021, -0.0000702, -0.0331798, -0.0435882, - 0.0076451, 0.0909319, 0.1329712, -0.1006215, -0.3868394, - 0.1015471, 0.6756351, 0.4010019, -0.0045077, 0.0491461, - 0.0356050, -0.1622336, -0.1880471, 0.1070633, 0.7571182, - -0.6676425, -1.0760378, 1.2369751, 0.4790863, 0.0066803, - -0.0010071, 0.0001516, -0.0000661, 0.0001005, 0.0374270, - 0.0258674, -0.0742010, -0.0912397, 0.1119455, -0.2553151, - 0.6970016, -0.2006762, -0.8345362, 1.0321561, 0.2596025, - 0.0015484, -0.0201991, -0.0153526, 0.0688821, 0.0781109, - -0.0354662, -0.3386774, 0.3774725, 0.4880384, -0.4223888, - -0.8931137, 1.1379661, 0.2577664, -0.0033857, 0.0014761, - -0.0005747, 0.0057232, 0.0040282, -0.0185318, -0.0222755, - 0.0122246, 0.0895205, -0.1154583, -0.1300636, 0.1204914, - 0.2757327, -0.3556423, -0.2247304, 0.6115717, 0.5262049}, + 0.0173290, -0.0054495, 0.2570496, -0.0942117, 0.5549359, + -0.1800340, -0.2495822, 0.2512498, 0.4970536, -0.1889442, + 0.0010352, 0.5524970, -0.0000734, 0.3919522, 0.0000457, + 0.0936136}, std::vector{7, 4}, std::vector{7, 0})})}, {94, SlaterTypeAtom( @@ -6753,199 +3024,74 @@ static const std::map k00heavy{ .814951, .595810}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .1436556, .8589779, -.0034071, .0035098, -.0029156, - .0028110, -.0020805, -.0008883, .0011832, .0004202, - -.0002610, .0000493, -.0000281, .0000072, -.0000040, - -.0045190, -.7333913, -.2747242, -.0394074, .0240194, - .0129158, -.0152814, -.0031190, .0006333, -.0003160, - .0000366, -.0000152, .0024160, .4446110, .4995353, - .1537642, -.0435339, .0177018, -.0040757, .0010280, - -.0001972, .0174196, .2605935, .5671416, -.2306420, - .4611818, .0013215, -.0001339, .0000602, .0384552, - -.3997613, -.2548158, 1.1893240, .0943748, -.0030589, - .0019434, .0007847, -.0012633, -.0002363, .0001503, - -.0000283, .0000155, -.0000039, .0000022, -.0014786, - -.3805807, -.2513376, .5962364, .4031346, -.2722243, - .4555404, .0199546, -.0034783, .0014264, -.0001393, - .0000561, -.0009037, -.2502599, -.3215019, .0447868, - .6093909, .4518300, .0390323, -.0026048, .0003716, - -.0054853, -.0953211, -.1850768, .2536835, -.1667725, - .5489358, .3806911, .0989754, -.0108789, .1831559, - .1454995, -.6418875, -.5300659, .8780865, .6462112, - -.0016041, .0081125, -.0015257, .0007922, -.0001330, - .0000835, -.0000215, .0000122, .0004775, .1993453, - .1368721, -.3406972, -.3965095, .9610987, -.7647791, - .8869277, .0200532, -.0044921, .0002515, -.0000995, - .0004816, .1118385, .1538140, -.0627262, -.2385776, - -.5273033, .4394790, .7687511, .1277065, .0059652, - -.0957899, -.0764420, .3374439, .3462940, -.2544247, - -1.3344042, -.0464556, 1.6681655, .0339193, -.0102222, - .0004367, -.0002406, .0000318, -.0000159, -.0001273, - -.0965141, -.0643105, .1726608, .2481790, -.2563021, - .6768772, -1.6919159, .9001289, .7029094, .0103642, - -.0024517, -.0048504, .0499698, .0357783, -.1634792, - -.1936684, .1280517, .7497862, -.7227331, -1.0435061, - 1.1736051, .5539151, .0067195, -.0011027, .0001579, - -.0000788, .0000794, .0360158, .0247544, -.0651927, - -.0908506, .1102291, -.3068832, .7386558, -.2889960, - -.6988913, .9491279, .3129415, .0016712, -.0200630, - -.0150051, .0676024, .0787458, -.0444394, -.3251499, - .4000135, .4580358, -.4401745, -.8160559, 1.0496782, - .3014185, -.0032962, .0016022, -.0006464, .0054881, - .0036628, -.0171369, -.0216858, .0151179, .0796825, - -.1185972, -.1133358, .1304115, .2240666, -.2878553, - -.2343831, .7013616, .4186423}, + .1436556, .0384552, -.0108789, .0059652, -.0048504, + .0016712, -.0006464, .8589779, -.3997613, .1831559, + -.0957899, .0499698, -.0200630, .0054881, -.0034071, + -.2548158, .1454995, -.0764420, .0357783, -.0150051, + .0036628, .0035098, 1.1893240, -.6418875, .3374439, + -.1634792, .0676024, -.0171369, -.0029156, .0943748, + -.5300659, .3462940, -.1936684, .0787458, -.0216858, + .0028110, -.0030589, .8780865, -.2544247, .1280517, + -.0444394, .0151179, -.0020805, .0019434, .6462112, + -1.3344042, .7497862, -.3251499, .0796825, -.0008883, + .0007847, -.0016041, -.0464556, -.7227331, .4000135, + -.1185972, .0011832, -.0012633, .0081125, 1.6681655, + -1.0435061, .4580358, -.1133358, .0004202, -.0002363, + -.0015257, .0339193, 1.1736051, -.4401745, .1304115, + -.0002610, .0001503, .0007922, -.0102222, .5539151, + -.8160559, .2240666, .0000493, -.0000283, -.0001330, + .0004367, .0067195, 1.0496782, -.2878553, -.0000281, + .0000155, .0000835, -.0002406, -.0011027, .3014185, + -.2343831, .0000072, -.0000039, -.0000215, .0000318, + .0001579, -.0032962, .7013616, -.0000040, .0000022, + .0000122, -.0000159, -.0000788, .0016022, .4186423}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{90.239526, 50.777857, 45.540763, 27.998986, - 27.995154, 15.561206, 14.518508, 11.137490, + 27.995154, 15.561206, + 14.518508, 11.137490, 6.391201, 5.039168, 2.307997, 1.580052}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - .1436556, .8589779, -.0034071, .0035098, -.0029156, - .0028110, -.0020805, -.0008883, .0011832, .0004202, - -.0002610, .0000493, -.0000281, .0000072, -.0000040, - -.0045190, -.7333913, -.2747242, -.0394074, .0240194, - .0129158, -.0152814, -.0031190, .0006333, -.0003160, - .0000366, -.0000152, .0024160, .4446110, .4995353, - .1537642, -.0435339, .0177018, -.0040757, .0010280, - -.0001972, .0174196, .2605935, .5671416, -.2306420, - .4611818, .0013215, -.0001339, .0000602, .0384552, - -.3997613, -.2548158, 1.1893240, .0943748, -.0030589, - .0019434, .0007847, -.0012633, -.0002363, .0001503, - -.0000283, .0000155, -.0000039, .0000022, -.0014786, - -.3805807, -.2513376, .5962364, .4031346, -.2722243, - .4555404, .0199546, -.0034783, .0014264, -.0001393, - .0000561, -.0009037, -.2502599, -.3215019, .0447868, - .6093909, .4518300, .0390323, -.0026048, .0003716, - -.0054853, -.0953211, -.1850768, .2536835, -.1667725, - .5489358, .3806911, .0989754, -.0108789, .1831559, - .1454995, -.6418875, -.5300659, .8780865, .6462112, - -.0016041, .0081125, -.0015257, .0007922, -.0001330, - .0000835, -.0000215, .0000122, .0004775, .1993453, - .1368721, -.3406972, -.3965095, .9610987, -.7647791, - .8869277, .0200532, -.0044921, .0002515, -.0000995, - .0004816, .1118385, .1538140, -.0627262, -.2385776, - -.5273033, .4394790, .7687511, .1277065, .0059652, - -.0957899, -.0764420, .3374439, .3462940, -.2544247, - -1.3344042, -.0464556, 1.6681655, .0339193, -.0102222, - .0004367, -.0002406, .0000318, -.0000159, -.0001273, - -.0965141, -.0643105, .1726608, .2481790, -.2563021, - .6768772, -1.6919159, .9001289, .7029094, .0103642, - -.0024517, -.0048504, .0499698, .0357783, -.1634792, - -.1936684, .1280517, .7497862, -.7227331, -1.0435061, - 1.1736051, .5539151, .0067195, -.0011027, .0001579, - -.0000788, .0000794, .0360158, .0247544, -.0651927, - -.0908506, .1102291, -.3068832, .7386558, -.2889960, - -.6988913, .9491279, .3129415, .0016712, -.0200630, - -.0150051, .0676024, .0787458, -.0444394, -.3251499, - .4000135, .4580358, -.4401745, -.8160559, 1.0496782, - .3014185, -.0032962, .0016022, -.0006464, .0054881, - .0036628, -.0171369, -.0216858, .0151179, .0796825, - -.1185972, -.1133358, .1304115, .2240666, -.2878553, - -.2343831, .7013616, .4186423}, + -.0045190, -.0014786, .0004775, -.0001273, .0000794, + -.7333913, -.3805807, .1993453, -.0965141, .0360158, + -.2747242, -.2513376, .1368721, -.0643105, .0247544, + -.0394074, .5962364, -.3406972, .1726608, -.0651927, + .0240194, .4031346, -.3965095, .2481790, -.0908506, + .0129158, -.2722243, .9610987, -.2563021, .1102291, + -.0152814, .4555404, -.7647791, .6768772, -.3068832, + -.0031190, .0199546, .8869277, -1.6919159, .7386558, + .0006333, -.0034783, .0200532, .9001289, -.2889960, + -.0003160, .0014264, -.0044921, .7029094, -.6988913, + .0000366, -.0001393, .0002515, .0103642, .9491279, + -.0000152, .0000561, -.0000995, -.0024517, .3129415}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{61.400727, 34.750009, 28.815000, 19.517891, - 14.876307, 11.601501, 8.051959, 5.509317, - 3.624359}, + 14.876307, 11.601501, + 8.051959, 5.509317, 3.624359}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector{ - .1436556, .8589779, -.0034071, .0035098, -.0029156, - .0028110, -.0020805, -.0008883, .0011832, .0004202, - -.0002610, .0000493, -.0000281, .0000072, -.0000040, - -.0045190, -.7333913, -.2747242, -.0394074, .0240194, - .0129158, -.0152814, -.0031190, .0006333, -.0003160, - .0000366, -.0000152, .0024160, .4446110, .4995353, - .1537642, -.0435339, .0177018, -.0040757, .0010280, - -.0001972, .0174196, .2605935, .5671416, -.2306420, - .4611818, .0013215, -.0001339, .0000602, .0384552, - -.3997613, -.2548158, 1.1893240, .0943748, -.0030589, - .0019434, .0007847, -.0012633, -.0002363, .0001503, - -.0000283, .0000155, -.0000039, .0000022, -.0014786, - -.3805807, -.2513376, .5962364, .4031346, -.2722243, - .4555404, .0199546, -.0034783, .0014264, -.0001393, - .0000561, -.0009037, -.2502599, -.3215019, .0447868, - .6093909, .4518300, .0390323, -.0026048, .0003716, - -.0054853, -.0953211, -.1850768, .2536835, -.1667725, - .5489358, .3806911, .0989754, -.0108789, .1831559, - .1454995, -.6418875, -.5300659, .8780865, .6462112, - -.0016041, .0081125, -.0015257, .0007922, -.0001330, - .0000835, -.0000215, .0000122, .0004775, .1993453, - .1368721, -.3406972, -.3965095, .9610987, -.7647791, - .8869277, .0200532, -.0044921, .0002515, -.0000995, - .0004816, .1118385, .1538140, -.0627262, -.2385776, - -.5273033, .4394790, .7687511, .1277065, .0059652, - -.0957899, -.0764420, .3374439, .3462940, -.2544247, - -1.3344042, -.0464556, 1.6681655, .0339193, -.0102222, - .0004367, -.0002406, .0000318, -.0000159, -.0001273, - -.0965141, -.0643105, .1726608, .2481790, -.2563021, - .6768772, -1.6919159, .9001289, .7029094, .0103642, - -.0024517, -.0048504, .0499698, .0357783, -.1634792, - -.1936684, .1280517, .7497862, -.7227331, -1.0435061, - 1.1736051, .5539151, .0067195, -.0011027, .0001579, - -.0000788, .0000794, .0360158, .0247544, -.0651927, - -.0908506, .1102291, -.3068832, .7386558, -.2889960, - -.6988913, .9491279, .3129415, .0016712, -.0200630, - -.0150051, .0676024, .0787458, -.0444394, -.3251499, - .4000135, .4580358, -.4401745, -.8160559, 1.0496782, - .3014185, -.0032962, .0016022, -.0006464, .0054881, - .0036628, -.0171369, -.0216858, .0151179, .0796825, - -.1185972, -.1133358, .1304115, .2240666, -.2878553, - -.2343831, .7013616, .4186423}, + std::vector{.0024160, -.0009037, .0004816, .4446110, + -.2502599, .1118385, .4995353, -.3215019, + .1538140, .1537642, .0447868, -.0627262, + -.0435339, .6093909, -.2385776, .0177018, + .4518300, -.5273033, -.0040757, .0390323, + .4394790, .0010280, -.0026048, .7687511, + -.0001972, .0003716, .1277065}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, std::vector{32.847883, 20.322362, 13.247147, 8.319856, 7.796263, 4.624658, 2.844790, 1.765028}, std::vector{4, 4, 4, 5, 4, 4, 4, 4}, - std::vector{ - .1436556, .8589779, -.0034071, .0035098, -.0029156, - .0028110, -.0020805, -.0008883, .0011832, .0004202, - -.0002610, .0000493, -.0000281, .0000072, -.0000040, - -.0045190, -.7333913, -.2747242, -.0394074, .0240194, - .0129158, -.0152814, -.0031190, .0006333, -.0003160, - .0000366, -.0000152, .0024160, .4446110, .4995353, - .1537642, -.0435339, .0177018, -.0040757, .0010280, - -.0001972, .0174196, .2605935, .5671416, -.2306420, - .4611818, .0013215, -.0001339, .0000602, .0384552, - -.3997613, -.2548158, 1.1893240, .0943748, -.0030589, - .0019434, .0007847, -.0012633, -.0002363, .0001503, - -.0000283, .0000155, -.0000039, .0000022, -.0014786, - -.3805807, -.2513376, .5962364, .4031346, -.2722243, - .4555404, .0199546, -.0034783, .0014264, -.0001393, - .0000561, -.0009037, -.2502599, -.3215019, .0447868, - .6093909, .4518300, .0390323, -.0026048, .0003716, - -.0054853, -.0953211, -.1850768, .2536835, -.1667725, - .5489358, .3806911, .0989754, -.0108789, .1831559, - .1454995, -.6418875, -.5300659, .8780865, .6462112, - -.0016041, .0081125, -.0015257, .0007922, -.0001330, - .0000835, -.0000215, .0000122, .0004775, .1993453, - .1368721, -.3406972, -.3965095, .9610987, -.7647791, - .8869277, .0200532, -.0044921, .0002515, -.0000995, - .0004816, .1118385, .1538140, -.0627262, -.2385776, - -.5273033, .4394790, .7687511, .1277065, .0059652, - -.0957899, -.0764420, .3374439, .3462940, -.2544247, - -1.3344042, -.0464556, 1.6681655, .0339193, -.0102222, - .0004367, -.0002406, .0000318, -.0000159, -.0001273, - -.0965141, -.0643105, .1726608, .2481790, -.2563021, - .6768772, -1.6919159, .9001289, .7029094, .0103642, - -.0024517, -.0048504, .0499698, .0357783, -.1634792, - -.1936684, .1280517, .7497862, -.7227331, -1.0435061, - 1.1736051, .5539151, .0067195, -.0011027, .0001579, - -.0000788, .0000794, .0360158, .0247544, -.0651927, - -.0908506, .1102291, -.3068832, .7386558, -.2889960, - -.6988913, .9491279, .3129415, .0016712, -.0200630, - -.0150051, .0676024, .0787458, -.0444394, -.3251499, - .4000135, .4580358, -.4401745, -.8160559, 1.0496782, - .3014185, -.0032962, .0016022, -.0006464, .0054881, - .0036628, -.0171369, -.0216858, .0151179, .0796825, - -.1185972, -.1133358, .1304115, .2240666, -.2878553, - -.2343831, .7013616, .4186423}, + std::vector{.0174196, -.0054853, .2605935, -.0953211, + .5671416, -.1850768, -.2306420, .2536835, + .4611818, -.1667725, .0013215, .5489358, + -.0001339, .3806911, .0000602, .0989754}, std::vector{7, 6}, std::vector{7, 0})})}, {95, SlaterTypeAtom( @@ -6967,199 +3113,74 @@ static const std::map k00heavy{ .825118, .602749}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .1460397, .8566752, -.0035220, .0035220, -.0029320, - .0028444, -.0021445, -.0009165, .0012523, .0004133, - -.0002568, .0000482, -.0000274, .0000070, -.0000040, - -.0045020, -.7326890, -.2746159, -.0406652, .0247692, - .0141849, -.0168016, -.0030283, .0006250, -.0003067, - .0000356, -.0000149, .0023061, .4438410, .4994426, - .1551124, -.0451968, .0190414, -.0043878, .0010181, - -.0001955, .0165266, .2558343, .5650694, -.2009870, - .4385830, .0017356, -.0002246, .0000521, .0389136, - -.4005491, -.2549536, 1.1910776, .0926845, -.0028822, - .0018647, .0007543, -.0012500, -.0002088, .0001338, - -.0000252, .0000137, -.0000035, .0000019, -.0014705, - -.3806881, -.2503600, .5757745, .4111776, -.3105350, - .5097992, .0126433, -.0029013, .0011482, -.0001126, - .0000456, -.0008545, -.2508651, -.3231736, .0433156, - .6163186, .4435902, .0414950, -.0023050, .0003646, - -.0052732, -.0962791, -.1867930, .2528636, -.1842378, - .5515984, .3850291, .1022711, -.0109858, .1835816, - .1457190, -.6433276, -.5322748, .8949320, .6340188, - .0003242, .0046686, -.0019533, .0010268, -.0001673, - .0001018, -.0000261, .0000147, .0004760, .1999900, - .1365824, -.3252391, -.3973227, 1.0201164, -.8823064, - .9319989, .0214162, -.0046461, .0002754, -.0001096, - .0004640, .1130190, .1560230, -.0635875, -.2359800, - -.5495609, .4427289, .7787461, .1300230, .0061325, - -.0963816, -.0766169, .3387576, .3502018, -.2697073, - -1.3406216, -.0062252, 1.6462872, .0336752, -.0099841, - .0003999, -.0002179, .0000266, -.0000130, -.0001280, - -.0973701, -.0644983, .1652237, .2491890, -.2906020, - .7910788, -1.7800021, .8914003, .7233854, .0103265, - -.0024473, -.0050704, .0506518, .0359256, -.1647040, - -.1976515, .1406855, .7482576, -.7762846, -1.0053026, - 1.1844968, .5469034, .0070352, -.0012743, .0002011, - -.0001031, .0000820, .0361360, .0247506, -.0620665, - -.0904064, .1244550, -.3558312, .7758419, -.2924829, - -.6929968, .9387166, .3181897, .0017815, -.0203065, - -.0149782, .0678004, .0803468, -.0503220, -.3218277, - .4284102, .4361602, -.4599069, -.7938077, 1.0383038, - .3083097, -.0034847, .0017022, -.0006775, .0055068, - .0036111, -.0170005, -.0219235, .0166608, .0776063, - -.1252341, -.1058402, .1351714, .2143545, -.2797509, - -.2343521, .6849676, .4333643}, + .1460397, .0389136, -.0109858, .0061325, -.0050704, + .0017815, -.0006775, .8566752, -.4005491, .1835816, + -.0963816, .0506518, -.0203065, .0055068, -.0035220, + -.2549536, .1457190, -.0766169, .0359256, -.0149782, + .0036111, .0035220, 1.1910776, -.6433276, .3387576, + -.1647040, .0678004, -.0170005, -.0029320, .0926845, + -.5322748, .3502018, -.1976515, .0803468, -.0219235, + .0028444, -.0028822, .8949320, -.2697073, .1406855, + -.0503220, .0166608, -.0021445, .0018647, .6340188, + -1.3406216, .7482576, -.3218277, .0776063, -.0009165, + .0007543, .0003242, -.0062252, -.7762846, .4284102, + -.1252341, .0012523, -.0012500, .0046686, 1.6462872, + -1.0053026, .4361602, -.1058402, .0004133, -.0002088, + -.0019533, .0336752, 1.1844968, -.4599069, .1351714, + -.0002568, .0001338, .0010268, -.0099841, .5469034, + -.7938077, .2143545, .0000482, -.0000252, -.0001673, + .0003999, .0070352, 1.0383038, -.2797509, -.0000274, + .0000137, .0001018, -.0002179, -.0012743, .3083097, + -.2343521, .0000070, -.0000035, -.0000261, .0000266, + .0002011, -.0034847, .6849676, -.0000040, .0000019, + .0000147, -.0000130, -.0001031, .0017022, .4333643}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{91.104106, 51.359787, 46.111052, 28.473803, - 28.476350, 15.819973, 14.584813, 11.386274, + 28.476350, 15.819973, + 14.584813, 11.386274, 6.553568, 5.147036, 2.343903, 1.602802}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - .1460397, .8566752, -.0035220, .0035220, -.0029320, - .0028444, -.0021445, -.0009165, .0012523, .0004133, - -.0002568, .0000482, -.0000274, .0000070, -.0000040, - -.0045020, -.7326890, -.2746159, -.0406652, .0247692, - .0141849, -.0168016, -.0030283, .0006250, -.0003067, - .0000356, -.0000149, .0023061, .4438410, .4994426, - .1551124, -.0451968, .0190414, -.0043878, .0010181, - -.0001955, .0165266, .2558343, .5650694, -.2009870, - .4385830, .0017356, -.0002246, .0000521, .0389136, - -.4005491, -.2549536, 1.1910776, .0926845, -.0028822, - .0018647, .0007543, -.0012500, -.0002088, .0001338, - -.0000252, .0000137, -.0000035, .0000019, -.0014705, - -.3806881, -.2503600, .5757745, .4111776, -.3105350, - .5097992, .0126433, -.0029013, .0011482, -.0001126, - .0000456, -.0008545, -.2508651, -.3231736, .0433156, - .6163186, .4435902, .0414950, -.0023050, .0003646, - -.0052732, -.0962791, -.1867930, .2528636, -.1842378, - .5515984, .3850291, .1022711, -.0109858, .1835816, - .1457190, -.6433276, -.5322748, .8949320, .6340188, - .0003242, .0046686, -.0019533, .0010268, -.0001673, - .0001018, -.0000261, .0000147, .0004760, .1999900, - .1365824, -.3252391, -.3973227, 1.0201164, -.8823064, - .9319989, .0214162, -.0046461, .0002754, -.0001096, - .0004640, .1130190, .1560230, -.0635875, -.2359800, - -.5495609, .4427289, .7787461, .1300230, .0061325, - -.0963816, -.0766169, .3387576, .3502018, -.2697073, - -1.3406216, -.0062252, 1.6462872, .0336752, -.0099841, - .0003999, -.0002179, .0000266, -.0000130, -.0001280, - -.0973701, -.0644983, .1652237, .2491890, -.2906020, - .7910788, -1.7800021, .8914003, .7233854, .0103265, - -.0024473, -.0050704, .0506518, .0359256, -.1647040, - -.1976515, .1406855, .7482576, -.7762846, -1.0053026, - 1.1844968, .5469034, .0070352, -.0012743, .0002011, - -.0001031, .0000820, .0361360, .0247506, -.0620665, - -.0904064, .1244550, -.3558312, .7758419, -.2924829, - -.6929968, .9387166, .3181897, .0017815, -.0203065, - -.0149782, .0678004, .0803468, -.0503220, -.3218277, - .4284102, .4361602, -.4599069, -.7938077, 1.0383038, - .3083097, -.0034847, .0017022, -.0006775, .0055068, - .0036111, -.0170005, -.0219235, .0166608, .0776063, - -.1252341, -.1058402, .1351714, .2143545, -.2797509, - -.2343521, .6849676, .4333643}, + -.0045020, -.0014705, .0004760, -.0001280, .0000820, + -.7326890, -.3806881, .1999900, -.0973701, .0361360, + -.2746159, -.2503600, .1365824, -.0644983, .0247506, + -.0406652, .5757745, -.3252391, .1652237, -.0620665, + .0247692, .4111776, -.3973227, .2491890, -.0904064, + .0141849, -.3105350, 1.0201164, -.2906020, .1244550, + -.0168016, .5097992, -.8823064, .7910788, -.3558312, + -.0030283, .0126433, .9319989, -1.7800021, .7758419, + .0006250, -.0029013, .0214162, .8914003, -.2924829, + -.0003067, .0011482, -.0046461, .7233854, -.6929968, + .0000356, -.0001126, .0002754, .0103265, .9387166, + -.0000149, .0000456, -.0001096, -.0024473, .3181897}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{62.341082, 35.192142, 29.205796, 19.795476, - 15.067734, 11.821831, 8.312521, 5.652153, - 3.713707}, + 15.067734, 11.821831, + 8.312521, 5.652153, 3.713707}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector{ - .1460397, .8566752, -.0035220, .0035220, -.0029320, - .0028444, -.0021445, -.0009165, .0012523, .0004133, - -.0002568, .0000482, -.0000274, .0000070, -.0000040, - -.0045020, -.7326890, -.2746159, -.0406652, .0247692, - .0141849, -.0168016, -.0030283, .0006250, -.0003067, - .0000356, -.0000149, .0023061, .4438410, .4994426, - .1551124, -.0451968, .0190414, -.0043878, .0010181, - -.0001955, .0165266, .2558343, .5650694, -.2009870, - .4385830, .0017356, -.0002246, .0000521, .0389136, - -.4005491, -.2549536, 1.1910776, .0926845, -.0028822, - .0018647, .0007543, -.0012500, -.0002088, .0001338, - -.0000252, .0000137, -.0000035, .0000019, -.0014705, - -.3806881, -.2503600, .5757745, .4111776, -.3105350, - .5097992, .0126433, -.0029013, .0011482, -.0001126, - .0000456, -.0008545, -.2508651, -.3231736, .0433156, - .6163186, .4435902, .0414950, -.0023050, .0003646, - -.0052732, -.0962791, -.1867930, .2528636, -.1842378, - .5515984, .3850291, .1022711, -.0109858, .1835816, - .1457190, -.6433276, -.5322748, .8949320, .6340188, - .0003242, .0046686, -.0019533, .0010268, -.0001673, - .0001018, -.0000261, .0000147, .0004760, .1999900, - .1365824, -.3252391, -.3973227, 1.0201164, -.8823064, - .9319989, .0214162, -.0046461, .0002754, -.0001096, - .0004640, .1130190, .1560230, -.0635875, -.2359800, - -.5495609, .4427289, .7787461, .1300230, .0061325, - -.0963816, -.0766169, .3387576, .3502018, -.2697073, - -1.3406216, -.0062252, 1.6462872, .0336752, -.0099841, - .0003999, -.0002179, .0000266, -.0000130, -.0001280, - -.0973701, -.0644983, .1652237, .2491890, -.2906020, - .7910788, -1.7800021, .8914003, .7233854, .0103265, - -.0024473, -.0050704, .0506518, .0359256, -.1647040, - -.1976515, .1406855, .7482576, -.7762846, -1.0053026, - 1.1844968, .5469034, .0070352, -.0012743, .0002011, - -.0001031, .0000820, .0361360, .0247506, -.0620665, - -.0904064, .1244550, -.3558312, .7758419, -.2924829, - -.6929968, .9387166, .3181897, .0017815, -.0203065, - -.0149782, .0678004, .0803468, -.0503220, -.3218277, - .4284102, .4361602, -.4599069, -.7938077, 1.0383038, - .3083097, -.0034847, .0017022, -.0006775, .0055068, - .0036111, -.0170005, -.0219235, .0166608, .0776063, - -.1252341, -.1058402, .1351714, .2143545, -.2797509, - -.2343521, .6849676, .4333643}, + std::vector{.0023061, -.0008545, .0004640, .4438410, + -.2508651, .1130190, .4994426, -.3231736, + .1560230, .1551124, .0433156, -.0635875, + -.0451968, .6163186, -.2359800, .0190414, + .4435902, -.5495609, -.0043878, .0414950, + .4427289, .0010181, -.0023050, .7787461, + -.0001955, .0003646, .1300230}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, std::vector{33.485222, 20.732321, 13.553845, 8.696144, 8.184470, 4.844213, 2.996931, 1.866870}, std::vector{4, 4, 4, 5, 4, 4, 4, 4}, - std::vector{ - .1460397, .8566752, -.0035220, .0035220, -.0029320, - .0028444, -.0021445, -.0009165, .0012523, .0004133, - -.0002568, .0000482, -.0000274, .0000070, -.0000040, - -.0045020, -.7326890, -.2746159, -.0406652, .0247692, - .0141849, -.0168016, -.0030283, .0006250, -.0003067, - .0000356, -.0000149, .0023061, .4438410, .4994426, - .1551124, -.0451968, .0190414, -.0043878, .0010181, - -.0001955, .0165266, .2558343, .5650694, -.2009870, - .4385830, .0017356, -.0002246, .0000521, .0389136, - -.4005491, -.2549536, 1.1910776, .0926845, -.0028822, - .0018647, .0007543, -.0012500, -.0002088, .0001338, - -.0000252, .0000137, -.0000035, .0000019, -.0014705, - -.3806881, -.2503600, .5757745, .4111776, -.3105350, - .5097992, .0126433, -.0029013, .0011482, -.0001126, - .0000456, -.0008545, -.2508651, -.3231736, .0433156, - .6163186, .4435902, .0414950, -.0023050, .0003646, - -.0052732, -.0962791, -.1867930, .2528636, -.1842378, - .5515984, .3850291, .1022711, -.0109858, .1835816, - .1457190, -.6433276, -.5322748, .8949320, .6340188, - .0003242, .0046686, -.0019533, .0010268, -.0001673, - .0001018, -.0000261, .0000147, .0004760, .1999900, - .1365824, -.3252391, -.3973227, 1.0201164, -.8823064, - .9319989, .0214162, -.0046461, .0002754, -.0001096, - .0004640, .1130190, .1560230, -.0635875, -.2359800, - -.5495609, .4427289, .7787461, .1300230, .0061325, - -.0963816, -.0766169, .3387576, .3502018, -.2697073, - -1.3406216, -.0062252, 1.6462872, .0336752, -.0099841, - .0003999, -.0002179, .0000266, -.0000130, -.0001280, - -.0973701, -.0644983, .1652237, .2491890, -.2906020, - .7910788, -1.7800021, .8914003, .7233854, .0103265, - -.0024473, -.0050704, .0506518, .0359256, -.1647040, - -.1976515, .1406855, .7482576, -.7762846, -1.0053026, - 1.1844968, .5469034, .0070352, -.0012743, .0002011, - -.0001031, .0000820, .0361360, .0247506, -.0620665, - -.0904064, .1244550, -.3558312, .7758419, -.2924829, - -.6929968, .9387166, .3181897, .0017815, -.0203065, - -.0149782, .0678004, .0803468, -.0503220, -.3218277, - .4284102, .4361602, -.4599069, -.7938077, 1.0383038, - .3083097, -.0034847, .0017022, -.0006775, .0055068, - .0036111, -.0170005, -.0219235, .0166608, .0776063, - -.1252341, -.1058402, .1351714, .2143545, -.2797509, - -.2343521, .6849676, .4333643}, + std::vector{.0165266, -.0052732, .2558343, -.0962791, + .5650694, -.1867930, -.2009870, .2528636, + .4385830, -.1842378, .0017356, .5515984, + -.0002246, .3850291, .0000521, .1022711}, std::vector{7, 7}, std::vector{7, 0})})}, {96, SlaterTypeAtom( @@ -7182,51 +3203,27 @@ static const std::map k00heavy{ 0.641591}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.1457739, 0.8569268, -0.0035053, 0.0035054, -0.0029462, - 0.0028771, -0.0021975, -0.0009325, 0.0013121, 0.0004205, - -0.0002780, 0.0000571, -0.0000317, 0.0000075, -0.0000040, - -0.0043285, -0.7287062, -0.2779879, -0.0422379, 0.0255911, - 0.0141049, -0.0167307, -0.0033257, 0.0006811, -0.0003456, - 0.0000377, -0.0000152, 0.0021388, 0.4379510, 0.4977560, - 0.1624925, -0.0428277, 0.0162799, -0.0037116, 0.0013245, - -0.0003900, 0.0000942, -0.0000268, 0.0167613, 0.2600937, - 0.5789462, -0.1389546, 0.3587465, 0.0028061, -0.0004387, - 0.0000925, 0.0389593, -0.4006377, -0.2550422, 1.1931275, - 0.0902015, -0.0025719, 0.0016864, 0.0006859, -0.0011829, - -0.0001750, 0.0001203, -0.0000250, 0.0000132, -0.0000031, - 0.0000016, -0.0014223, -0.3789511, -0.2505372, 0.5540005, - 0.4242144, -0.2981920, 0.4990899, 0.0193092, -0.0035789, - 0.0015032, -0.0001378, 0.0000543, -0.0007807, -0.2485072, - -0.3228816, 0.0128543, 0.5816735, 0.5063575, 0.0412005, - -0.0056060, 0.0012931, -0.0002952, 0.0000756, -0.0056270, - -0.1024179, -0.2022137, 0.2395839, -0.1557370, 0.5680970, - 0.3696676, 0.0803504, -0.0109770, 0.1837645, 0.1458250, - -0.6448156, -0.5360095, 0.9037776, 0.6316244, 0.0021603, - 0.0013414, -0.0024854, 0.0014269, -0.0002538, 0.0001472, - -0.0000345, 0.0000182, 0.0004718, 0.1996065, 0.1371473, - -0.3090416, -0.3994093, 1.0096628, -0.9117542, 0.9549671, - 0.0234032, -0.0057131, 0.0003092, -0.0001223, 0.0004338, - 0.1133748, 0.1577942, -0.0462592, -0.2330614, -0.5502053, - 0.4864189, 0.7395945, 0.0996661, -0.0009050, 0.0002808, - 0.0061165, -0.0966925, -0.0768871, 0.3404227, 0.3538549, - -0.2769535, -1.3521588, 0.0429812, 1.6133999, 0.0351851, - -0.0119188, 0.0006370, -0.0003243, 0.0000416, -0.0000195, - -0.0001210, -0.0979745, -0.0650980, 0.1583838, 0.2534729, - -0.2676226, 0.8006235, -1.8165633, 0.8898696, 0.7310071, - 0.0100743, -0.0022957, -0.0000442, -0.0322109, -0.0427339, - 0.0037513, 0.0927599, 0.1356400, -0.1185316, -0.3624088, - 0.1315444, 0.6580025, 0.4023585, -0.0051989, 0.0512726, - 0.0361854, -0.1663909, -0.2019402, 0.1495896, 0.7495505, - -0.8321985, -0.9563855, 1.3017975, 0.4252356, 0.0073113, - -0.0012961, 0.0002062, -0.0000985, 0.0000886, 0.0373032, - 0.0257901, -0.0610327, -0.0933263, 0.1231104, -0.3704743, - 0.8059597, -0.2668566, -0.7651239, 0.9962628, 0.2836083, - 0.0018885, -0.0209909, -0.0153598, 0.0698018, 0.0839028, - -0.0556004, -0.3275466, 0.4675772, 0.4193337, -0.5171379, - -0.7981327, 1.0595774, 0.3270210, -0.0022251, 0.0010915, - -0.0006867, 0.0058217, 0.0038834, -0.0181982, -0.0233991, - 0.0179369, 0.0826867, -0.1384611, -0.1058510, 0.1492857, - 0.2329953, -0.3053938, -0.2457436, 0.6229734, 0.5052593}, + 0.1457739, 0.0389593, -0.0109770, 0.0061165, -0.0051989, + 0.0018885, -0.0006867, 0.8569268, -0.4006377, 0.1837645, + -0.0966925, 0.0512726, -0.0209909, 0.0058217, -0.0035053, + -0.2550422, 0.1458250, -0.0768871, 0.0361854, -0.0153598, + 0.0038834, 0.0035054, 1.1931275, -0.6448156, 0.3404227, + -0.1663909, 0.0698018, -0.0181982, -0.0029462, 0.0902015, + -0.5360095, 0.3538549, -0.2019402, 0.0839028, -0.0233991, + 0.0028771, -0.0025719, 0.9037776, -0.2769535, 0.1495896, + -0.0556004, 0.0179369, -0.0021975, 0.0016864, 0.6316244, + -1.3521588, 0.7495505, -0.3275466, 0.0826867, -0.0009325, + 0.0006859, 0.0021603, 0.0429812, -0.8321985, 0.4675772, + -0.1384611, 0.0013121, -0.0011829, 0.0013414, 1.6133999, + -0.9563855, 0.4193337, -0.1058510, 0.0004205, -0.0001750, + -0.0024854, 0.0351851, 1.3017975, -0.5171379, 0.1492857, + -0.0002780, 0.0001203, 0.0014269, -0.0119188, 0.4252356, + -0.7981327, 0.2329953, 0.0000571, -0.0000250, -0.0002538, + 0.0006370, 0.0073113, 1.0595774, -0.3053938, -0.0000317, + 0.0000132, 0.0001472, -0.0003243, -0.0012961, 0.3270210, + -0.2457436, 0.0000075, -0.0000031, -0.0000345, 0.0000416, + 0.0002062, -0.0022251, 0.6229734, -0.0000040, 0.0000016, + 0.0000182, -0.0000195, -0.0000985, 0.0010915, 0.5052593}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -7236,51 +3233,18 @@ static const std::map k00heavy{ 6.659121, 5.292248, 2.433730, 1.651093}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.1457739, 0.8569268, -0.0035053, 0.0035054, -0.0029462, - 0.0028771, -0.0021975, -0.0009325, 0.0013121, 0.0004205, - -0.0002780, 0.0000571, -0.0000317, 0.0000075, -0.0000040, - -0.0043285, -0.7287062, -0.2779879, -0.0422379, 0.0255911, - 0.0141049, -0.0167307, -0.0033257, 0.0006811, -0.0003456, - 0.0000377, -0.0000152, 0.0021388, 0.4379510, 0.4977560, - 0.1624925, -0.0428277, 0.0162799, -0.0037116, 0.0013245, - -0.0003900, 0.0000942, -0.0000268, 0.0167613, 0.2600937, - 0.5789462, -0.1389546, 0.3587465, 0.0028061, -0.0004387, - 0.0000925, 0.0389593, -0.4006377, -0.2550422, 1.1931275, - 0.0902015, -0.0025719, 0.0016864, 0.0006859, -0.0011829, - -0.0001750, 0.0001203, -0.0000250, 0.0000132, -0.0000031, - 0.0000016, -0.0014223, -0.3789511, -0.2505372, 0.5540005, - 0.4242144, -0.2981920, 0.4990899, 0.0193092, -0.0035789, - 0.0015032, -0.0001378, 0.0000543, -0.0007807, -0.2485072, - -0.3228816, 0.0128543, 0.5816735, 0.5063575, 0.0412005, - -0.0056060, 0.0012931, -0.0002952, 0.0000756, -0.0056270, - -0.1024179, -0.2022137, 0.2395839, -0.1557370, 0.5680970, - 0.3696676, 0.0803504, -0.0109770, 0.1837645, 0.1458250, - -0.6448156, -0.5360095, 0.9037776, 0.6316244, 0.0021603, - 0.0013414, -0.0024854, 0.0014269, -0.0002538, 0.0001472, - -0.0000345, 0.0000182, 0.0004718, 0.1996065, 0.1371473, - -0.3090416, -0.3994093, 1.0096628, -0.9117542, 0.9549671, - 0.0234032, -0.0057131, 0.0003092, -0.0001223, 0.0004338, - 0.1133748, 0.1577942, -0.0462592, -0.2330614, -0.5502053, - 0.4864189, 0.7395945, 0.0996661, -0.0009050, 0.0002808, - 0.0061165, -0.0966925, -0.0768871, 0.3404227, 0.3538549, - -0.2769535, -1.3521588, 0.0429812, 1.6133999, 0.0351851, - -0.0119188, 0.0006370, -0.0003243, 0.0000416, -0.0000195, - -0.0001210, -0.0979745, -0.0650980, 0.1583838, 0.2534729, - -0.2676226, 0.8006235, -1.8165633, 0.8898696, 0.7310071, - 0.0100743, -0.0022957, -0.0000442, -0.0322109, -0.0427339, - 0.0037513, 0.0927599, 0.1356400, -0.1185316, -0.3624088, - 0.1315444, 0.6580025, 0.4023585, -0.0051989, 0.0512726, - 0.0361854, -0.1663909, -0.2019402, 0.1495896, 0.7495505, - -0.8321985, -0.9563855, 1.3017975, 0.4252356, 0.0073113, - -0.0012961, 0.0002062, -0.0000985, 0.0000886, 0.0373032, - 0.0257901, -0.0610327, -0.0933263, 0.1231104, -0.3704743, - 0.8059597, -0.2668566, -0.7651239, 0.9962628, 0.2836083, - 0.0018885, -0.0209909, -0.0153598, 0.0698018, 0.0839028, - -0.0556004, -0.3275466, 0.4675772, 0.4193337, -0.5171379, - -0.7981327, 1.0595774, 0.3270210, -0.0022251, 0.0010915, - -0.0006867, 0.0058217, 0.0038834, -0.0181982, -0.0233991, - 0.0179369, 0.0826867, -0.1384611, -0.1058510, 0.1492857, - 0.2329953, -0.3053938, -0.2457436, 0.6229734, 0.5052593}, + -0.0043285, -0.0014223, 0.0004718, -0.0001210, 0.0000886, + -0.7287062, -0.3789511, 0.1996065, -0.0979745, 0.0373032, + -0.2779879, -0.2505372, 0.1371473, -0.0650980, 0.0257901, + -0.0422379, 0.5540005, -0.3090416, 0.1583838, -0.0610327, + 0.0255911, 0.4242144, -0.3994093, 0.2534729, -0.0933263, + 0.0141049, -0.2981920, 1.0096628, -0.2676226, 0.1231104, + -0.0167307, 0.4990899, -0.9117542, 0.8006235, -0.3704743, + -0.0033257, 0.0193092, 0.9549671, -1.8165633, 0.8059597, + 0.0006811, -0.0035789, 0.0234032, 0.8898696, -0.2668566, + -0.0003456, 0.0015032, -0.0057131, 0.7310071, -0.7651239, + 0.0000377, -0.0001378, 0.0003092, 0.0100743, 0.9962628, + -0.0000152, 0.0000543, -0.0001223, -0.0022957, 0.2836083}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( @@ -7290,51 +3254,15 @@ static const std::map k00heavy{ 3.705816, 2.098537, 1.201851}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - 0.1457739, 0.8569268, -0.0035053, 0.0035054, -0.0029462, - 0.0028771, -0.0021975, -0.0009325, 0.0013121, 0.0004205, - -0.0002780, 0.0000571, -0.0000317, 0.0000075, -0.0000040, - -0.0043285, -0.7287062, -0.2779879, -0.0422379, 0.0255911, - 0.0141049, -0.0167307, -0.0033257, 0.0006811, -0.0003456, - 0.0000377, -0.0000152, 0.0021388, 0.4379510, 0.4977560, - 0.1624925, -0.0428277, 0.0162799, -0.0037116, 0.0013245, - -0.0003900, 0.0000942, -0.0000268, 0.0167613, 0.2600937, - 0.5789462, -0.1389546, 0.3587465, 0.0028061, -0.0004387, - 0.0000925, 0.0389593, -0.4006377, -0.2550422, 1.1931275, - 0.0902015, -0.0025719, 0.0016864, 0.0006859, -0.0011829, - -0.0001750, 0.0001203, -0.0000250, 0.0000132, -0.0000031, - 0.0000016, -0.0014223, -0.3789511, -0.2505372, 0.5540005, - 0.4242144, -0.2981920, 0.4990899, 0.0193092, -0.0035789, - 0.0015032, -0.0001378, 0.0000543, -0.0007807, -0.2485072, - -0.3228816, 0.0128543, 0.5816735, 0.5063575, 0.0412005, - -0.0056060, 0.0012931, -0.0002952, 0.0000756, -0.0056270, - -0.1024179, -0.2022137, 0.2395839, -0.1557370, 0.5680970, - 0.3696676, 0.0803504, -0.0109770, 0.1837645, 0.1458250, - -0.6448156, -0.5360095, 0.9037776, 0.6316244, 0.0021603, - 0.0013414, -0.0024854, 0.0014269, -0.0002538, 0.0001472, - -0.0000345, 0.0000182, 0.0004718, 0.1996065, 0.1371473, - -0.3090416, -0.3994093, 1.0096628, -0.9117542, 0.9549671, - 0.0234032, -0.0057131, 0.0003092, -0.0001223, 0.0004338, - 0.1133748, 0.1577942, -0.0462592, -0.2330614, -0.5502053, - 0.4864189, 0.7395945, 0.0996661, -0.0009050, 0.0002808, - 0.0061165, -0.0966925, -0.0768871, 0.3404227, 0.3538549, - -0.2769535, -1.3521588, 0.0429812, 1.6133999, 0.0351851, - -0.0119188, 0.0006370, -0.0003243, 0.0000416, -0.0000195, - -0.0001210, -0.0979745, -0.0650980, 0.1583838, 0.2534729, - -0.2676226, 0.8006235, -1.8165633, 0.8898696, 0.7310071, - 0.0100743, -0.0022957, -0.0000442, -0.0322109, -0.0427339, - 0.0037513, 0.0927599, 0.1356400, -0.1185316, -0.3624088, - 0.1315444, 0.6580025, 0.4023585, -0.0051989, 0.0512726, - 0.0361854, -0.1663909, -0.2019402, 0.1495896, 0.7495505, - -0.8321985, -0.9563855, 1.3017975, 0.4252356, 0.0073113, - -0.0012961, 0.0002062, -0.0000985, 0.0000886, 0.0373032, - 0.0257901, -0.0610327, -0.0933263, 0.1231104, -0.3704743, - 0.8059597, -0.2668566, -0.7651239, 0.9962628, 0.2836083, - 0.0018885, -0.0209909, -0.0153598, 0.0698018, 0.0839028, - -0.0556004, -0.3275466, 0.4675772, 0.4193337, -0.5171379, - -0.7981327, 1.0595774, 0.3270210, -0.0022251, 0.0010915, - -0.0006867, 0.0058217, 0.0038834, -0.0181982, -0.0233991, - 0.0179369, 0.0826867, -0.1384611, -0.1058510, 0.1492857, - 0.2329953, -0.3053938, -0.2457436, 0.6229734, 0.5052593}, + 0.0021388, -0.0007807, 0.0004338, -0.0000442, 0.4379510, + -0.2485072, 0.1133748, -0.0322109, 0.4977560, -0.3228816, + 0.1577942, -0.0427339, 0.1624925, 0.0128543, -0.0462592, + 0.0037513, -0.0428277, 0.5816735, -0.2330614, 0.0927599, + 0.0162799, 0.5063575, -0.5502053, 0.1356400, -0.0037116, + 0.0412005, 0.4864189, -0.1185316, 0.0013245, -0.0056060, + 0.7395945, -0.3624088, -0.0003900, 0.0012931, 0.0996661, + 0.1315444, 0.0000942, -0.0002952, -0.0009050, 0.6580025, + -0.0000268, 0.0000756, 0.0002808, 0.4023585}, std::vector{5, 5, 5, 1}, std::vector{5, 5, 5, 0}), SlaterTypeAtomicShell( 3, @@ -7342,51 +3270,10 @@ static const std::map k00heavy{ 8.445016, 4.983619, 3.134988, 1.990129}, std::vector{4, 4, 4, 5, 4, 4, 4, 4}, std::vector{ - 0.1457739, 0.8569268, -0.0035053, 0.0035054, -0.0029462, - 0.0028771, -0.0021975, -0.0009325, 0.0013121, 0.0004205, - -0.0002780, 0.0000571, -0.0000317, 0.0000075, -0.0000040, - -0.0043285, -0.7287062, -0.2779879, -0.0422379, 0.0255911, - 0.0141049, -0.0167307, -0.0033257, 0.0006811, -0.0003456, - 0.0000377, -0.0000152, 0.0021388, 0.4379510, 0.4977560, - 0.1624925, -0.0428277, 0.0162799, -0.0037116, 0.0013245, - -0.0003900, 0.0000942, -0.0000268, 0.0167613, 0.2600937, - 0.5789462, -0.1389546, 0.3587465, 0.0028061, -0.0004387, - 0.0000925, 0.0389593, -0.4006377, -0.2550422, 1.1931275, - 0.0902015, -0.0025719, 0.0016864, 0.0006859, -0.0011829, - -0.0001750, 0.0001203, -0.0000250, 0.0000132, -0.0000031, - 0.0000016, -0.0014223, -0.3789511, -0.2505372, 0.5540005, - 0.4242144, -0.2981920, 0.4990899, 0.0193092, -0.0035789, - 0.0015032, -0.0001378, 0.0000543, -0.0007807, -0.2485072, - -0.3228816, 0.0128543, 0.5816735, 0.5063575, 0.0412005, - -0.0056060, 0.0012931, -0.0002952, 0.0000756, -0.0056270, - -0.1024179, -0.2022137, 0.2395839, -0.1557370, 0.5680970, - 0.3696676, 0.0803504, -0.0109770, 0.1837645, 0.1458250, - -0.6448156, -0.5360095, 0.9037776, 0.6316244, 0.0021603, - 0.0013414, -0.0024854, 0.0014269, -0.0002538, 0.0001472, - -0.0000345, 0.0000182, 0.0004718, 0.1996065, 0.1371473, - -0.3090416, -0.3994093, 1.0096628, -0.9117542, 0.9549671, - 0.0234032, -0.0057131, 0.0003092, -0.0001223, 0.0004338, - 0.1133748, 0.1577942, -0.0462592, -0.2330614, -0.5502053, - 0.4864189, 0.7395945, 0.0996661, -0.0009050, 0.0002808, - 0.0061165, -0.0966925, -0.0768871, 0.3404227, 0.3538549, - -0.2769535, -1.3521588, 0.0429812, 1.6133999, 0.0351851, - -0.0119188, 0.0006370, -0.0003243, 0.0000416, -0.0000195, - -0.0001210, -0.0979745, -0.0650980, 0.1583838, 0.2534729, - -0.2676226, 0.8006235, -1.8165633, 0.8898696, 0.7310071, - 0.0100743, -0.0022957, -0.0000442, -0.0322109, -0.0427339, - 0.0037513, 0.0927599, 0.1356400, -0.1185316, -0.3624088, - 0.1315444, 0.6580025, 0.4023585, -0.0051989, 0.0512726, - 0.0361854, -0.1663909, -0.2019402, 0.1495896, 0.7495505, - -0.8321985, -0.9563855, 1.3017975, 0.4252356, 0.0073113, - -0.0012961, 0.0002062, -0.0000985, 0.0000886, 0.0373032, - 0.0257901, -0.0610327, -0.0933263, 0.1231104, -0.3704743, - 0.8059597, -0.2668566, -0.7651239, 0.9962628, 0.2836083, - 0.0018885, -0.0209909, -0.0153598, 0.0698018, 0.0839028, - -0.0556004, -0.3275466, 0.4675772, 0.4193337, -0.5171379, - -0.7981327, 1.0595774, 0.3270210, -0.0022251, 0.0010915, - -0.0006867, 0.0058217, 0.0038834, -0.0181982, -0.0233991, - 0.0179369, 0.0826867, -0.1384611, -0.1058510, 0.1492857, - 0.2329953, -0.3053938, -0.2457436, 0.6229734, 0.5052593}, + 0.0167613, -0.0056270, 0.2600937, -0.1024179, 0.5789462, + -0.2022137, -0.1389546, 0.2395839, 0.3587465, -0.1557370, + 0.0028061, 0.5680970, -0.0004387, 0.3696676, 0.0000925, + 0.0803504}, std::vector{7, 7}, std::vector{7, 0})})}, {97, SlaterTypeAtom( @@ -7408,105 +3295,49 @@ static const std::map k00heavy{ .910937, .649692}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .1457679, .8569284, -.0035086, .0034974, -.0029511, - .0029067, -.0022621, -.0009572, .0013806, .0004128, - -.0002742, .0000565, -.0000313, .0000073, -.0000039, - -.0043066, -.7290202, -.2770461, -.0430827, .0260676, - .0152188, -.0181468, -.0030618, .0006412, -.0003229, - .0000355, -.0000144, .0020207, .4361436, .4958913, - .1604699, -.0355344, .0145153, -.0034852, .0011502, - -.0003344, .0000845, -.0000239, .0164484, .2589570, - .5839797, -.1352509, .3500958, .0028374, -.0003389, - .0001078, .0394389, -.4013003, -.2556131, 1.1943747, - .0895413, -.0027239, .0018006, .0007151, -.0012552, - -.0001742, .0001204, -.0000251, .0000132, -.0000031, - .0000016, -.0014050, -.3795963, -.2494507, .5373019, - .4278123, -.3421105, .5623898, .0089462, -.0027647, - .0011281, -.0001046, .0000414, -.0007475, -.2483343, - -.3240069, .0106592, .6308654, .4628888, .0351893, - -.0040579, .0009485, -.0002289, .0000564, -.0056095, - -.1037726, -.2079473, .2528897, -.1545272, .5710814, - .3592487, .0772493, -.0111785, .1842221, .1462231, - -.6458938, -.5385884, .9161492, .6236080, .0035950, - -.0015996, -.0026680, .0015315, -.0002681, .0001542, - -.0000355, .0000186, .0004688, .2004933, .1368775, - -.2959189, -.3974160, 1.0753345, -1.0493721, 1.0134902, - .0247082, -.0059049, .0003336, -.0001312, .0004090, - .1141664, .1591904, -.0397578, -.2756870, -.5355496, - .5357972, .7249167, .0833506, -.0013088, .0003197, - .0063240, -.0972803, -.0771630, .3415480, .3576288, - -.2881508, -1.3597697, .0873811, 1.5847192, .0365353, - -.0126901, .0007651, -.0003906, .0000560, -.0000269, - -.0001218, -.0988946, -.0652655, .1518435, .2528225, - -.3072139, .9351706, -1.9160768, .8914367, .7382556, - .0098753, -.0022330, -.0000349, -.0310459, -.0412544, - .0027386, .0989814, .1275632, -.1340026, -.3339863, - .1442840, .6443847, .4067204, -.0054226, .0519146, - .0363682, -.1674477, -.2058191, .1604951, .7460039, - -.8886224, -.9085497, 1.3133997, .4141148, .0077828, - -.0015242, .0002501, -.0001204, .0000907, .0375163, - .0258156, -.0583176, -.0924686, .1396928, -.4300417, - .8512364, -.2775313, -.7538785, .9925248, .2835106, - .0019958, -.0212320, -.0153755, .0700279, .0855049, - -.0607443, -.3235534, .4972771, .3929104, -.5347427, - -.7777131, 1.0483251, .3346769, -.0020504, .0010264, - -.0007173, .0058624, .0038612, -.0181513, -.0237393, - .0193666, .0808033, -.1460761, -.0976081, .1541836, - .2246120, -.2974203, -.2491092, .6123837, .5156076}, + .1457679, .0394389, -.0111785, .0063240, -.0054226, + .0019958, -.0007173, .8569284, -.4013003, .1842221, + -.0972803, .0519146, -.0212320, .0058624, -.0035086, + -.2556131, .1462231, -.0771630, .0363682, -.0153755, + .0038612, .0034974, 1.1943747, -.6458938, .3415480, + -.1674477, .0700279, -.0181513, -.0029511, .0895413, + -.5385884, .3576288, -.2058191, .0855049, -.0237393, + .0029067, -.0027239, .9161492, -.2881508, .1604951, + -.0607443, .0193666, -.0022621, .0018006, .6236080, + -1.3597697, .7460039, -.3235534, .0808033, -.0009572, + .0007151, .0035950, .0873811, -.8886224, .4972771, + -.1460761, .0013806, -.0012552, -.0015996, 1.5847192, + -.9085497, .3929104, -.0976081, .0004128, -.0001742, + -.0026680, .0365353, 1.3133997, -.5347427, .1541836, + -.0002742, .0001204, .0015315, -.0126901, .4141148, + -.7777131, .2246120, .0000565, -.0000251, -.0002681, + .0007651, .0077828, 1.0483251, -.2974203, -.0000313, + .0000132, .0001542, -.0003906, -.0015242, .3346769, + -.2491092, .0000073, -.0000031, -.0000355, .0000560, + .0002501, -.0020504, .6123837, -.0000039, .0000016, + .0000186, -.0000269, -.0001204, .0010264, .5156076}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{93.295612, 52.603107, 47.296425, 29.420392, - 29.414711, 16.415002, 15.073667, 11.874683, + 29.414711, 16.415002, + 15.073667, 11.874683, 6.802757, 5.389001, 2.469651, 1.672196}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - .1457679, .8569284, -.0035086, .0034974, -.0029511, - .0029067, -.0022621, -.0009572, .0013806, .0004128, - -.0002742, .0000565, -.0000313, .0000073, -.0000039, - -.0043066, -.7290202, -.2770461, -.0430827, .0260676, - .0152188, -.0181468, -.0030618, .0006412, -.0003229, - .0000355, -.0000144, .0020207, .4361436, .4958913, - .1604699, -.0355344, .0145153, -.0034852, .0011502, - -.0003344, .0000845, -.0000239, .0164484, .2589570, - .5839797, -.1352509, .3500958, .0028374, -.0003389, - .0001078, .0394389, -.4013003, -.2556131, 1.1943747, - .0895413, -.0027239, .0018006, .0007151, -.0012552, - -.0001742, .0001204, -.0000251, .0000132, -.0000031, - .0000016, -.0014050, -.3795963, -.2494507, .5373019, - .4278123, -.3421105, .5623898, .0089462, -.0027647, - .0011281, -.0001046, .0000414, -.0007475, -.2483343, - -.3240069, .0106592, .6308654, .4628888, .0351893, - -.0040579, .0009485, -.0002289, .0000564, -.0056095, - -.1037726, -.2079473, .2528897, -.1545272, .5710814, - .3592487, .0772493, -.0111785, .1842221, .1462231, - -.6458938, -.5385884, .9161492, .6236080, .0035950, - -.0015996, -.0026680, .0015315, -.0002681, .0001542, - -.0000355, .0000186, .0004688, .2004933, .1368775, - -.2959189, -.3974160, 1.0753345, -1.0493721, 1.0134902, - .0247082, -.0059049, .0003336, -.0001312, .0004090, - .1141664, .1591904, -.0397578, -.2756870, -.5355496, - .5357972, .7249167, .0833506, -.0013088, .0003197, - .0063240, -.0972803, -.0771630, .3415480, .3576288, - -.2881508, -1.3597697, .0873811, 1.5847192, .0365353, - -.0126901, .0007651, -.0003906, .0000560, -.0000269, - -.0001218, -.0988946, -.0652655, .1518435, .2528225, - -.3072139, .9351706, -1.9160768, .8914367, .7382556, - .0098753, -.0022330, -.0000349, -.0310459, -.0412544, - .0027386, .0989814, .1275632, -.1340026, -.3339863, - .1442840, .6443847, .4067204, -.0054226, .0519146, - .0363682, -.1674477, -.2058191, .1604951, .7460039, - -.8886224, -.9085497, 1.3133997, .4141148, .0077828, - -.0015242, .0002501, -.0001204, .0000907, .0375163, - .0258156, -.0583176, -.0924686, .1396928, -.4300417, - .8512364, -.2775313, -.7538785, .9925248, .2835106, - .0019958, -.0212320, -.0153755, .0700279, .0855049, - -.0607443, -.3235534, .4972771, .3929104, -.5347427, - -.7777131, 1.0483251, .3346769, -.0020504, .0010264, - -.0007173, .0058624, .0038612, -.0181513, -.0237393, - .0193666, .0808033, -.1460761, -.0976081, .1541836, - .2246120, -.2974203, -.2491092, .6123837, .5156076}, + -.0043066, -.0014050, .0004688, -.0001218, .0000907, + -.7290202, -.3795963, .2004933, -.0988946, .0375163, + -.2770461, -.2494507, .1368775, -.0652655, .0258156, + -.0430827, .5373019, -.2959189, .1518435, -.0583176, + .0260676, .4278123, -.3974160, .2528225, -.0924686, + .0152188, -.3421105, 1.0753345, -.3072139, .1396928, + -.0181468, .5623898, -1.0493721, .9351706, -.4300417, + -.0030618, .0089462, 1.0134902, -1.9160768, .8512364, + .0006412, -.0027647, .0247082, .8914367, -.2775313, + -.0003229, .0011281, -.0059049, .7382556, -.7538785, + .0000355, -.0001046, .0003336, .0098753, .9925248, + -.0000144, .0000414, -.0001312, -.0022330, .2835106}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( @@ -7516,103 +3347,25 @@ static const std::map k00heavy{ 3.664204, 2.075910, 1.176063}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - .1457679, .8569284, -.0035086, .0034974, -.0029511, - .0029067, -.0022621, -.0009572, .0013806, .0004128, - -.0002742, .0000565, -.0000313, .0000073, -.0000039, - -.0043066, -.7290202, -.2770461, -.0430827, .0260676, - .0152188, -.0181468, -.0030618, .0006412, -.0003229, - .0000355, -.0000144, .0020207, .4361436, .4958913, - .1604699, -.0355344, .0145153, -.0034852, .0011502, - -.0003344, .0000845, -.0000239, .0164484, .2589570, - .5839797, -.1352509, .3500958, .0028374, -.0003389, - .0001078, .0394389, -.4013003, -.2556131, 1.1943747, - .0895413, -.0027239, .0018006, .0007151, -.0012552, - -.0001742, .0001204, -.0000251, .0000132, -.0000031, - .0000016, -.0014050, -.3795963, -.2494507, .5373019, - .4278123, -.3421105, .5623898, .0089462, -.0027647, - .0011281, -.0001046, .0000414, -.0007475, -.2483343, - -.3240069, .0106592, .6308654, .4628888, .0351893, - -.0040579, .0009485, -.0002289, .0000564, -.0056095, - -.1037726, -.2079473, .2528897, -.1545272, .5710814, - .3592487, .0772493, -.0111785, .1842221, .1462231, - -.6458938, -.5385884, .9161492, .6236080, .0035950, - -.0015996, -.0026680, .0015315, -.0002681, .0001542, - -.0000355, .0000186, .0004688, .2004933, .1368775, - -.2959189, -.3974160, 1.0753345, -1.0493721, 1.0134902, - .0247082, -.0059049, .0003336, -.0001312, .0004090, - .1141664, .1591904, -.0397578, -.2756870, -.5355496, - .5357972, .7249167, .0833506, -.0013088, .0003197, - .0063240, -.0972803, -.0771630, .3415480, .3576288, - -.2881508, -1.3597697, .0873811, 1.5847192, .0365353, - -.0126901, .0007651, -.0003906, .0000560, -.0000269, - -.0001218, -.0988946, -.0652655, .1518435, .2528225, - -.3072139, .9351706, -1.9160768, .8914367, .7382556, - .0098753, -.0022330, -.0000349, -.0310459, -.0412544, - .0027386, .0989814, .1275632, -.1340026, -.3339863, - .1442840, .6443847, .4067204, -.0054226, .0519146, - .0363682, -.1674477, -.2058191, .1604951, .7460039, - -.8886224, -.9085497, 1.3133997, .4141148, .0077828, - -.0015242, .0002501, -.0001204, .0000907, .0375163, - .0258156, -.0583176, -.0924686, .1396928, -.4300417, - .8512364, -.2775313, -.7538785, .9925248, .2835106, - .0019958, -.0212320, -.0153755, .0700279, .0855049, - -.0607443, -.3235534, .4972771, .3929104, -.5347427, - -.7777131, 1.0483251, .3346769, -.0020504, .0010264, - -.0007173, .0058624, .0038612, -.0181513, -.0237393, - .0193666, .0808033, -.1460761, -.0976081, .1541836, - .2246120, -.2974203, -.2491092, .6123837, .5156076}, + .0020207, -.0007475, .0004090, -.0000349, .4361436, + -.2483343, .1141664, -.0310459, .4958913, -.3240069, + .1591904, -.0412544, .1604699, .0106592, -.0397578, + .0027386, -.0355344, .6308654, -.2756870, .0989814, + .0145153, .4628888, -.5355496, .1275632, -.0034852, + .0351893, .5357972, -.1340026, .0011502, -.0040579, + .7249167, -.3339863, -.0003344, .0009485, .0833506, + .1442840, .0000845, -.0002289, -.0013088, .6443847, + -.0000239, .0000564, .0003197, .4067204}, std::vector{5, 5, 5, 1}, std::vector{5, 5, 5, 0}), SlaterTypeAtomicShell( 3, std::vector{34.300865, 21.309989, 13.913638, 8.985940, 8.603271, 5.070205, 3.182839, 2.022226}, std::vector{4, 4, 4, 5, 4, 4, 4, 4}, - std::vector{ - .1457679, .8569284, -.0035086, .0034974, -.0029511, - .0029067, -.0022621, -.0009572, .0013806, .0004128, - -.0002742, .0000565, -.0000313, .0000073, -.0000039, - -.0043066, -.7290202, -.2770461, -.0430827, .0260676, - .0152188, -.0181468, -.0030618, .0006412, -.0003229, - .0000355, -.0000144, .0020207, .4361436, .4958913, - .1604699, -.0355344, .0145153, -.0034852, .0011502, - -.0003344, .0000845, -.0000239, .0164484, .2589570, - .5839797, -.1352509, .3500958, .0028374, -.0003389, - .0001078, .0394389, -.4013003, -.2556131, 1.1943747, - .0895413, -.0027239, .0018006, .0007151, -.0012552, - -.0001742, .0001204, -.0000251, .0000132, -.0000031, - .0000016, -.0014050, -.3795963, -.2494507, .5373019, - .4278123, -.3421105, .5623898, .0089462, -.0027647, - .0011281, -.0001046, .0000414, -.0007475, -.2483343, - -.3240069, .0106592, .6308654, .4628888, .0351893, - -.0040579, .0009485, -.0002289, .0000564, -.0056095, - -.1037726, -.2079473, .2528897, -.1545272, .5710814, - .3592487, .0772493, -.0111785, .1842221, .1462231, - -.6458938, -.5385884, .9161492, .6236080, .0035950, - -.0015996, -.0026680, .0015315, -.0002681, .0001542, - -.0000355, .0000186, .0004688, .2004933, .1368775, - -.2959189, -.3974160, 1.0753345, -1.0493721, 1.0134902, - .0247082, -.0059049, .0003336, -.0001312, .0004090, - .1141664, .1591904, -.0397578, -.2756870, -.5355496, - .5357972, .7249167, .0833506, -.0013088, .0003197, - .0063240, -.0972803, -.0771630, .3415480, .3576288, - -.2881508, -1.3597697, .0873811, 1.5847192, .0365353, - -.0126901, .0007651, -.0003906, .0000560, -.0000269, - -.0001218, -.0988946, -.0652655, .1518435, .2528225, - -.3072139, .9351706, -1.9160768, .8914367, .7382556, - .0098753, -.0022330, -.0000349, -.0310459, -.0412544, - .0027386, .0989814, .1275632, -.1340026, -.3339863, - .1442840, .6443847, .4067204, -.0054226, .0519146, - .0363682, -.1674477, -.2058191, .1604951, .7460039, - -.8886224, -.9085497, 1.3133997, .4141148, .0077828, - -.0015242, .0002501, -.0001204, .0000907, .0375163, - .0258156, -.0583176, -.0924686, .1396928, -.4300417, - .8512364, -.2775313, -.7538785, .9925248, .2835106, - .0019958, -.0212320, -.0153755, .0700279, .0855049, - -.0607443, -.3235534, .4972771, .3929104, -.5347427, - -.7777131, 1.0483251, .3346769, -.0020504, .0010264, - -.0007173, .0058624, .0038612, -.0181513, -.0237393, - .0193666, .0808033, -.1460761, -.0976081, .1541836, - .2246120, -.2974203, -.2491092, .6123837, .5156076}, + std::vector{.0164484, -.0056095, .2589570, -.1037726, + .5839797, -.2079473, -.1352509, .2528897, + .3500958, -.1545272, .0028374, .5710814, + -.0003389, .3592487, .0001078, .0772493}, std::vector{7, 7}, std::vector{7, 1})})}, {98, SlaterTypeAtom( @@ -7635,48 +3388,27 @@ static const std::map k00heavy{ 0.612276}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.1438653, 0.8587662, -0.0034235, 0.0034641, -0.0029303, - 0.0028988, -0.0023015, -0.0009869, 0.0014403, 0.0003938, - -0.0002457, 0.0000456, -0.0000255, 0.0000062, -0.0000035, - -0.0042445, -0.7269172, -0.2783860, -0.0445325, 0.0268499, - 0.0159588, -0.0190442, -0.0030802, 0.0006142, -0.0002911, - 0.0000338, -0.0000143, 0.0019301, 0.4369901, 0.4968820, - 0.1596459, -0.0390571, 0.0177828, -0.0043631, 0.0008966, - -0.0001758, 0.0159877, 0.2584705, 0.5923681, -0.0682969, - 0.2771927, 0.0034340, -0.0002859, 0.0001446, 0.0393326, - -0.4011032, -0.2558131, 1.1961259, 0.0871355, -0.0020908, - 0.0014621, 0.0006103, -0.0011101, -0.0001229, 0.0000820, - -0.0000157, 0.0000081, -0.0000019, 0.0000011, -0.0013877, - -0.3788920, -0.2489153, 0.5186532, 0.4355608, -0.3636972, - 0.5954029, 0.0055279, -0.0025242, 0.0009541, -0.0000972, - 0.0000399, -0.0007068, -0.2497374, -0.3265685, 0.0203560, - 0.6629813, 0.4160922, 0.0401529, -0.0015168, 0.0003440, - -0.0053753, -0.1029228, -0.2066520, 0.2367190, -0.1375522, - 0.5589028, 0.3656115, 0.0954020, -0.0111501, 0.1843192, - 0.1463017, -0.6469928, -0.5390839, 0.9304552, 0.6127751, - 0.0056422, -0.0056517, -0.0028968, 0.0015487, -0.0002425, - 0.0001399, -0.0000332, 0.0000188, 0.0004708, 0.2006187, - 0.1369209, -0.2822518, -0.3979065, 1.1096284, -1.1389670, - 1.0553365, 0.0256213, -0.0053179, 0.0003535, -0.0001403, - 0.0004005, 0.1150118, 0.1612201, -0.0484321, -0.2718837, - -0.5790154, 0.4944454, 0.7769690, 0.1191100, 0.0064546, - -0.0977235, -0.0771950, 0.3424971, 0.3606379, -0.3026099, - -1.3660880, 0.1076020, 1.5805752, 0.0366072, -0.0112758, - 0.0005881, -0.0003124, 0.0000466, -0.0000246, -0.0001242, - -0.0991731, -0.0654102, 0.1448658, 0.2530579, -0.3204079, - 1.0245052, -1.9965948, 0.8855063, 0.7550227, 0.0101604, - -0.0023664, -0.0055045, 0.0522586, 0.0364529, -0.1682442, - -0.2082502, 0.1705347, 0.7443860, -0.9306212, -0.8870488, - 1.2037579, 0.5363006, 0.0077201, -0.0015564, 0.0002524, - -0.0001332, 0.0000845, 0.0363127, 0.0248770, -0.0537443, - -0.0900228, 0.1333142, -0.4521538, 0.8671024, -0.3080866, - -0.6731104, 0.9096380, 0.3369377, 0.0019724, -0.0208203, - -0.0150197, 0.0685613, 0.0843203, -0.0635043, -0.3136633, - 0.5065497, 0.3711586, -0.4956960, -0.7517861, 0.9885804, - 0.3484117, -0.0029144, 0.0014694, -0.0007332, 0.0055153, - 0.0034926, -0.0166608, -0.0224730, 0.0201323, 0.0719339, - -0.1430550, -0.0842184, 0.1431913, 0.1931930, -0.2510578, - -0.2392202, 0.6842411, 0.4275269}, + 0.1438653, 0.0393326, -0.0111501, 0.0064546, -0.0055045, + 0.0019724, -0.0007332, 0.8587662, -0.4011032, 0.1843192, + -0.0977235, 0.0522586, -0.0208203, 0.0055153, -0.0034235, + -0.2558131, 0.1463017, -0.0771950, 0.0364529, -0.0150197, + 0.0034926, 0.0034641, 1.1961259, -0.6469928, 0.3424971, + -0.1682442, 0.0685613, -0.0166608, -0.0029303, 0.0871355, + -0.5390839, 0.3606379, -0.2082502, 0.0843203, -0.0224730, + 0.0028988, -0.0020908, 0.9304552, -0.3026099, 0.1705347, + -0.0635043, 0.0201323, -0.0023015, 0.0014621, 0.6127751, + -1.3660880, 0.7443860, -0.3136633, 0.0719339, -0.0009869, + 0.0006103, 0.0056422, 0.1076020, -0.9306212, 0.5065497, + -0.1430550, 0.0014403, -0.0011101, -0.0056517, 1.5805752, + -0.8870488, 0.3711586, -0.0842184, 0.0003938, -0.0001229, + -0.0028968, 0.0366072, 1.2037579, -0.4956960, 0.1431913, + -0.0002457, 0.0000820, 0.0015487, -0.0112758, 0.5363006, + -0.7517861, 0.1931930, 0.0000456, -0.0000157, -0.0002425, + 0.0005881, 0.0077201, 0.9885804, -0.2510578, -0.0000255, + 0.0000081, 0.0001399, -0.0003124, -0.0015564, 0.3484117, + -0.2392202, 0.0000062, -0.0000019, -0.0000332, 0.0000466, + 0.0002524, -0.0029144, 0.6842411, -0.0000035, 0.0000011, + 0.0000188, -0.0000246, -0.0001332, 0.0014694, 0.4275269}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -7686,48 +3418,18 @@ static const std::map k00heavy{ 6.992505, 5.450385, 2.459366, 1.676074}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.1438653, 0.8587662, -0.0034235, 0.0034641, -0.0029303, - 0.0028988, -0.0023015, -0.0009869, 0.0014403, 0.0003938, - -0.0002457, 0.0000456, -0.0000255, 0.0000062, -0.0000035, - -0.0042445, -0.7269172, -0.2783860, -0.0445325, 0.0268499, - 0.0159588, -0.0190442, -0.0030802, 0.0006142, -0.0002911, - 0.0000338, -0.0000143, 0.0019301, 0.4369901, 0.4968820, - 0.1596459, -0.0390571, 0.0177828, -0.0043631, 0.0008966, - -0.0001758, 0.0159877, 0.2584705, 0.5923681, -0.0682969, - 0.2771927, 0.0034340, -0.0002859, 0.0001446, 0.0393326, - -0.4011032, -0.2558131, 1.1961259, 0.0871355, -0.0020908, - 0.0014621, 0.0006103, -0.0011101, -0.0001229, 0.0000820, - -0.0000157, 0.0000081, -0.0000019, 0.0000011, -0.0013877, - -0.3788920, -0.2489153, 0.5186532, 0.4355608, -0.3636972, - 0.5954029, 0.0055279, -0.0025242, 0.0009541, -0.0000972, - 0.0000399, -0.0007068, -0.2497374, -0.3265685, 0.0203560, - 0.6629813, 0.4160922, 0.0401529, -0.0015168, 0.0003440, - -0.0053753, -0.1029228, -0.2066520, 0.2367190, -0.1375522, - 0.5589028, 0.3656115, 0.0954020, -0.0111501, 0.1843192, - 0.1463017, -0.6469928, -0.5390839, 0.9304552, 0.6127751, - 0.0056422, -0.0056517, -0.0028968, 0.0015487, -0.0002425, - 0.0001399, -0.0000332, 0.0000188, 0.0004708, 0.2006187, - 0.1369209, -0.2822518, -0.3979065, 1.1096284, -1.1389670, - 1.0553365, 0.0256213, -0.0053179, 0.0003535, -0.0001403, - 0.0004005, 0.1150118, 0.1612201, -0.0484321, -0.2718837, - -0.5790154, 0.4944454, 0.7769690, 0.1191100, 0.0064546, - -0.0977235, -0.0771950, 0.3424971, 0.3606379, -0.3026099, - -1.3660880, 0.1076020, 1.5805752, 0.0366072, -0.0112758, - 0.0005881, -0.0003124, 0.0000466, -0.0000246, -0.0001242, - -0.0991731, -0.0654102, 0.1448658, 0.2530579, -0.3204079, - 1.0245052, -1.9965948, 0.8855063, 0.7550227, 0.0101604, - -0.0023664, -0.0055045, 0.0522586, 0.0364529, -0.1682442, - -0.2082502, 0.1705347, 0.7443860, -0.9306212, -0.8870488, - 1.2037579, 0.5363006, 0.0077201, -0.0015564, 0.0002524, - -0.0001332, 0.0000845, 0.0363127, 0.0248770, -0.0537443, - -0.0900228, 0.1333142, -0.4521538, 0.8671024, -0.3080866, - -0.6731104, 0.9096380, 0.3369377, 0.0019724, -0.0208203, - -0.0150197, 0.0685613, 0.0843203, -0.0635043, -0.3136633, - 0.5065497, 0.3711586, -0.4956960, -0.7517861, 0.9885804, - 0.3484117, -0.0029144, 0.0014694, -0.0007332, 0.0055153, - 0.0034926, -0.0166608, -0.0224730, 0.0201323, 0.0719339, - -0.1430550, -0.0842184, 0.1431913, 0.1931930, -0.2510578, - -0.2392202, 0.6842411, 0.4275269}, + -0.0042445, -0.0013877, 0.0004708, -0.0001242, 0.0000845, + -0.7269172, -0.3788920, 0.2006187, -0.0991731, 0.0363127, + -0.2783860, -0.2489153, 0.1369209, -0.0654102, 0.0248770, + -0.0445325, 0.5186532, -0.2822518, 0.1448658, -0.0537443, + 0.0268499, 0.4355608, -0.3979065, 0.2530579, -0.0900228, + 0.0159588, -0.3636972, 1.1096284, -0.3204079, 0.1333142, + -0.0190442, 0.5954029, -1.1389670, 1.0245052, -0.4521538, + -0.0030802, 0.0055279, 1.0553365, -1.9965948, 0.8671024, + 0.0006142, -0.0025242, 0.0256213, 0.8855063, -0.3080866, + -0.0002911, 0.0009541, -0.0053179, 0.7550227, -0.6731104, + 0.0000338, -0.0000972, 0.0003535, 0.0101604, 0.9096380, + -0.0000143, 0.0000399, -0.0001403, -0.0023664, 0.3369377}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( @@ -7737,48 +3439,12 @@ static const std::map k00heavy{ 3.898454}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - 0.1438653, 0.8587662, -0.0034235, 0.0034641, -0.0029303, - 0.0028988, -0.0023015, -0.0009869, 0.0014403, 0.0003938, - -0.0002457, 0.0000456, -0.0000255, 0.0000062, -0.0000035, - -0.0042445, -0.7269172, -0.2783860, -0.0445325, 0.0268499, - 0.0159588, -0.0190442, -0.0030802, 0.0006142, -0.0002911, - 0.0000338, -0.0000143, 0.0019301, 0.4369901, 0.4968820, - 0.1596459, -0.0390571, 0.0177828, -0.0043631, 0.0008966, - -0.0001758, 0.0159877, 0.2584705, 0.5923681, -0.0682969, - 0.2771927, 0.0034340, -0.0002859, 0.0001446, 0.0393326, - -0.4011032, -0.2558131, 1.1961259, 0.0871355, -0.0020908, - 0.0014621, 0.0006103, -0.0011101, -0.0001229, 0.0000820, - -0.0000157, 0.0000081, -0.0000019, 0.0000011, -0.0013877, - -0.3788920, -0.2489153, 0.5186532, 0.4355608, -0.3636972, - 0.5954029, 0.0055279, -0.0025242, 0.0009541, -0.0000972, - 0.0000399, -0.0007068, -0.2497374, -0.3265685, 0.0203560, - 0.6629813, 0.4160922, 0.0401529, -0.0015168, 0.0003440, - -0.0053753, -0.1029228, -0.2066520, 0.2367190, -0.1375522, - 0.5589028, 0.3656115, 0.0954020, -0.0111501, 0.1843192, - 0.1463017, -0.6469928, -0.5390839, 0.9304552, 0.6127751, - 0.0056422, -0.0056517, -0.0028968, 0.0015487, -0.0002425, - 0.0001399, -0.0000332, 0.0000188, 0.0004708, 0.2006187, - 0.1369209, -0.2822518, -0.3979065, 1.1096284, -1.1389670, - 1.0553365, 0.0256213, -0.0053179, 0.0003535, -0.0001403, - 0.0004005, 0.1150118, 0.1612201, -0.0484321, -0.2718837, - -0.5790154, 0.4944454, 0.7769690, 0.1191100, 0.0064546, - -0.0977235, -0.0771950, 0.3424971, 0.3606379, -0.3026099, - -1.3660880, 0.1076020, 1.5805752, 0.0366072, -0.0112758, - 0.0005881, -0.0003124, 0.0000466, -0.0000246, -0.0001242, - -0.0991731, -0.0654102, 0.1448658, 0.2530579, -0.3204079, - 1.0245052, -1.9965948, 0.8855063, 0.7550227, 0.0101604, - -0.0023664, -0.0055045, 0.0522586, 0.0364529, -0.1682442, - -0.2082502, 0.1705347, 0.7443860, -0.9306212, -0.8870488, - 1.2037579, 0.5363006, 0.0077201, -0.0015564, 0.0002524, - -0.0001332, 0.0000845, 0.0363127, 0.0248770, -0.0537443, - -0.0900228, 0.1333142, -0.4521538, 0.8671024, -0.3080866, - -0.6731104, 0.9096380, 0.3369377, 0.0019724, -0.0208203, - -0.0150197, 0.0685613, 0.0843203, -0.0635043, -0.3136633, - 0.5065497, 0.3711586, -0.4956960, -0.7517861, 0.9885804, - 0.3484117, -0.0029144, 0.0014694, -0.0007332, 0.0055153, - 0.0034926, -0.0166608, -0.0224730, 0.0201323, 0.0719339, - -0.1430550, -0.0842184, 0.1431913, 0.1931930, -0.2510578, - -0.2392202, 0.6842411, 0.4275269}, + 0.0019301, -0.0007068, 0.0004005, 0.4369901, -0.2497374, + 0.1150118, 0.4968820, -0.3265685, 0.1612201, 0.1596459, + 0.0203560, -0.0484321, -0.0390571, 0.6629813, -0.2718837, + 0.0177828, 0.4160922, -0.5790154, -0.0043631, 0.0401529, + 0.4944454, 0.0008966, -0.0015168, 0.7769690, -0.0001758, + 0.0003440, 0.1191100}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, @@ -7786,48 +3452,10 @@ static const std::map k00heavy{ 9.107124, 5.183159, 3.200821, 1.986833}, std::vector{4, 4, 4, 5, 4, 4, 4, 4}, std::vector{ - 0.1438653, 0.8587662, -0.0034235, 0.0034641, -0.0029303, - 0.0028988, -0.0023015, -0.0009869, 0.0014403, 0.0003938, - -0.0002457, 0.0000456, -0.0000255, 0.0000062, -0.0000035, - -0.0042445, -0.7269172, -0.2783860, -0.0445325, 0.0268499, - 0.0159588, -0.0190442, -0.0030802, 0.0006142, -0.0002911, - 0.0000338, -0.0000143, 0.0019301, 0.4369901, 0.4968820, - 0.1596459, -0.0390571, 0.0177828, -0.0043631, 0.0008966, - -0.0001758, 0.0159877, 0.2584705, 0.5923681, -0.0682969, - 0.2771927, 0.0034340, -0.0002859, 0.0001446, 0.0393326, - -0.4011032, -0.2558131, 1.1961259, 0.0871355, -0.0020908, - 0.0014621, 0.0006103, -0.0011101, -0.0001229, 0.0000820, - -0.0000157, 0.0000081, -0.0000019, 0.0000011, -0.0013877, - -0.3788920, -0.2489153, 0.5186532, 0.4355608, -0.3636972, - 0.5954029, 0.0055279, -0.0025242, 0.0009541, -0.0000972, - 0.0000399, -0.0007068, -0.2497374, -0.3265685, 0.0203560, - 0.6629813, 0.4160922, 0.0401529, -0.0015168, 0.0003440, - -0.0053753, -0.1029228, -0.2066520, 0.2367190, -0.1375522, - 0.5589028, 0.3656115, 0.0954020, -0.0111501, 0.1843192, - 0.1463017, -0.6469928, -0.5390839, 0.9304552, 0.6127751, - 0.0056422, -0.0056517, -0.0028968, 0.0015487, -0.0002425, - 0.0001399, -0.0000332, 0.0000188, 0.0004708, 0.2006187, - 0.1369209, -0.2822518, -0.3979065, 1.1096284, -1.1389670, - 1.0553365, 0.0256213, -0.0053179, 0.0003535, -0.0001403, - 0.0004005, 0.1150118, 0.1612201, -0.0484321, -0.2718837, - -0.5790154, 0.4944454, 0.7769690, 0.1191100, 0.0064546, - -0.0977235, -0.0771950, 0.3424971, 0.3606379, -0.3026099, - -1.3660880, 0.1076020, 1.5805752, 0.0366072, -0.0112758, - 0.0005881, -0.0003124, 0.0000466, -0.0000246, -0.0001242, - -0.0991731, -0.0654102, 0.1448658, 0.2530579, -0.3204079, - 1.0245052, -1.9965948, 0.8855063, 0.7550227, 0.0101604, - -0.0023664, -0.0055045, 0.0522586, 0.0364529, -0.1682442, - -0.2082502, 0.1705347, 0.7443860, -0.9306212, -0.8870488, - 1.2037579, 0.5363006, 0.0077201, -0.0015564, 0.0002524, - -0.0001332, 0.0000845, 0.0363127, 0.0248770, -0.0537443, - -0.0900228, 0.1333142, -0.4521538, 0.8671024, -0.3080866, - -0.6731104, 0.9096380, 0.3369377, 0.0019724, -0.0208203, - -0.0150197, 0.0685613, 0.0843203, -0.0635043, -0.3136633, - 0.5065497, 0.3711586, -0.4956960, -0.7517861, 0.9885804, - 0.3484117, -0.0029144, 0.0014694, -0.0007332, 0.0055153, - 0.0034926, -0.0166608, -0.0224730, 0.0201323, 0.0719339, - -0.1430550, -0.0842184, 0.1431913, 0.1931930, -0.2510578, - -0.2392202, 0.6842411, 0.4275269}, + 0.0159877, -0.0053753, 0.2584705, -0.1029228, 0.5923681, + -0.2066520, -0.0682969, 0.2367190, 0.2771927, -0.1375522, + 0.0034340, 0.5589028, -0.0002859, 0.3656115, 0.0001446, + 0.0954020}, std::vector{7, 7}, std::vector{7, 3})})}, {99, SlaterTypeAtom( @@ -7849,199 +3477,74 @@ static const std::map k00heavy{ .852686, .616339}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .1419005, .8606608, -.0033386, .0034388, -.0029247, - .0029161, -.0023532, -.0010049, .0014981, .0003853, - -.0002411, .0000442, -.0000246, .0000059, -.0000034, - -.0044414, -.7337124, -.2705810, -.0365660, .0168048, - .0086423, -.0107908, -.0030559, .0005189, -.0002523, - .0000293, -.0000122, .0018474, .4349363, .4959896, - .1622752, -.0391932, .0183807, -.0045622, .0008746, - -.0001735, .0154794, .2560824, .5962524, -.0697409, - .2762219, .0033936, -.0002036, .0001508, .0395710, - -.4013389, -.2565251, 1.1969701, .0868766, -.0023335, - .0016611, .0006804, -.0012383, -.0001415, .0000941, - -.0000177, .0000093, -.0000022, .0000012, -.0014721, - -.3829110, -.2480581, .4178846, .5523292, -.1879467, - .3977531, .0344945, -.0044386, .0017874, -.0001801, - .0000732, -.0006711, -.2494555, -.3273611, .0130083, - .6679902, .4138067, .0430046, -.0012679, .0003459, - -.0052708, -.1036081, -.2119565, .2471170, -.1395023, - .5628926, .3587591, .0914460, -.0113946, .1847590, - .1465841, -.6474645, -.5418164, .9361168, .6112334, - .0070614, -.0086374, -.0030833, .0016558, -.0002550, - .0001462, -.0000345, .0000196, .0005254, .2032428, - .1371068, -.2225241, -.4516253, .8087502, -.8503501, - 1.0342001, .0271219, -.0062903, .0004387, -.0001717, - .0003903, .1155788, .1628010, -.0452600, -.2700131, - -.6009865, .4940577, .7867131, .1234768, .0066097, - -.0981965, -.0774860, .3434268, .3636321, -.3069887, - -1.3770720, .1504028, 1.5506589, .0383352, -.0121244, - .0006924, -.0003664, .0000591, -.0000317, -.0001269, - -.1009905, -.0651127, .1160215, .2882260, -.0644447, - .6991868, -1.9074558, .9320064, .7016593, .0099792, - -.0023136, -.0056652, .0527739, .0366503, -.1691562, - -.2114515, .1772964, .7416387, -.9850523, -.8375474, - 1.2031217, .5367645, .0080291, -.0017032, .0002810, - -.0001493, .0000792, .0368073, .0245227, -.0430135, - -.1038199, .0146462, -.3046647, .8314537, -.3420493, - -.6343600, .8955315, .3496188, .0020331, -.0209549, - -.0150389, .0686639, .0853726, -.0663777, -.3099981, - .5323505, .3447785, -.5005692, -.7404148, .9771131, - .3554018, -.0028443, .0014407, -.0007459, .0055085, - .0034642, -.0165407, -.0225860, .0208296, .0700393, - -.1485996, -.0763100, .1434700, .1879379, -.2447455, - -.2386982, .6792990, .4309606}, + .1419005, .0395710, -.0113946, .0066097, -.0056652, + .0020331, -.0007459, .8606608, -.4013389, .1847590, + -.0981965, .0527739, -.0209549, .0055085, -.0033386, + -.2565251, .1465841, -.0774860, .0366503, -.0150389, + .0034642, .0034388, 1.1969701, -.6474645, .3434268, + -.1691562, .0686639, -.0165407, -.0029247, .0868766, + -.5418164, .3636321, -.2114515, .0853726, -.0225860, + .0029161, -.0023335, .9361168, -.3069887, .1772964, + -.0663777, .0208296, -.0023532, .0016611, .6112334, + -1.3770720, .7416387, -.3099981, .0700393, -.0010049, + .0006804, .0070614, .1504028, -.9850523, .5323505, + -.1485996, .0014981, -.0012383, -.0086374, 1.5506589, + -.8375474, .3447785, -.0763100, .0003853, -.0001415, + -.0030833, .0383352, 1.2031217, -.5005692, .1434700, + -.0002411, .0000941, .0016558, -.0121244, .5367645, + -.7404148, .1879379, .0000442, -.0000177, -.0002550, + .0006924, .0080291, .9771131, -.2447455, -.0000246, + .0000093, .0001462, -.0003664, -.0017032, .3554018, + -.2386982, .0000059, -.0000022, -.0000345, .0000591, + .0002810, -.0028443, .6792990, -.0000034, .0000012, + .0000196, -.0000317, -.0001493, .0014407, .4309606}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{94.620539, 53.578603, 48.286953, 32.337911, - 30.388793, 17.224036, 17.059945, 12.319790, + 30.388793, 17.224036, + 17.059945, 12.319790, 7.027037, 5.502393, 2.501660, 1.703475}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - .1419005, .8606608, -.0033386, .0034388, -.0029247, - .0029161, -.0023532, -.0010049, .0014981, .0003853, - -.0002411, .0000442, -.0000246, .0000059, -.0000034, - -.0044414, -.7337124, -.2705810, -.0365660, .0168048, - .0086423, -.0107908, -.0030559, .0005189, -.0002523, - .0000293, -.0000122, .0018474, .4349363, .4959896, - .1622752, -.0391932, .0183807, -.0045622, .0008746, - -.0001735, .0154794, .2560824, .5962524, -.0697409, - .2762219, .0033936, -.0002036, .0001508, .0395710, - -.4013389, -.2565251, 1.1969701, .0868766, -.0023335, - .0016611, .0006804, -.0012383, -.0001415, .0000941, - -.0000177, .0000093, -.0000022, .0000012, -.0014721, - -.3829110, -.2480581, .4178846, .5523292, -.1879467, - .3977531, .0344945, -.0044386, .0017874, -.0001801, - .0000732, -.0006711, -.2494555, -.3273611, .0130083, - .6679902, .4138067, .0430046, -.0012679, .0003459, - -.0052708, -.1036081, -.2119565, .2471170, -.1395023, - .5628926, .3587591, .0914460, -.0113946, .1847590, - .1465841, -.6474645, -.5418164, .9361168, .6112334, - .0070614, -.0086374, -.0030833, .0016558, -.0002550, - .0001462, -.0000345, .0000196, .0005254, .2032428, - .1371068, -.2225241, -.4516253, .8087502, -.8503501, - 1.0342001, .0271219, -.0062903, .0004387, -.0001717, - .0003903, .1155788, .1628010, -.0452600, -.2700131, - -.6009865, .4940577, .7867131, .1234768, .0066097, - -.0981965, -.0774860, .3434268, .3636321, -.3069887, - -1.3770720, .1504028, 1.5506589, .0383352, -.0121244, - .0006924, -.0003664, .0000591, -.0000317, -.0001269, - -.1009905, -.0651127, .1160215, .2882260, -.0644447, - .6991868, -1.9074558, .9320064, .7016593, .0099792, - -.0023136, -.0056652, .0527739, .0366503, -.1691562, - -.2114515, .1772964, .7416387, -.9850523, -.8375474, - 1.2031217, .5367645, .0080291, -.0017032, .0002810, - -.0001493, .0000792, .0368073, .0245227, -.0430135, - -.1038199, .0146462, -.3046647, .8314537, -.3420493, - -.6343600, .8955315, .3496188, .0020331, -.0209549, - -.0150389, .0686639, .0853726, -.0663777, -.3099981, - .5323505, .3447785, -.5005692, -.7404148, .9771131, - .3554018, -.0028443, .0014407, -.0007459, .0055085, - .0034642, -.0165407, -.0225860, .0208296, .0700393, - -.1485996, -.0763100, .1434700, .1879379, -.2447455, - -.2386982, .6792990, .4309606}, + -.0044414, -.0014721, .0005254, -.0001269, .0000792, + -.7337124, -.3829110, .2032428, -.1009905, .0368073, + -.2705810, -.2480581, .1371068, -.0651127, .0245227, + -.0365660, .4178846, -.2225241, .1160215, -.0430135, + .0168048, .5523292, -.4516253, .2882260, -.1038199, + .0086423, -.1879467, .8087502, -.0644447, .0146462, + -.0107908, .3977531, -.8503501, .6991868, -.3046647, + -.0030559, .0344945, 1.0342001, -1.9074558, .8314537, + .0005189, -.0044386, .0271219, .9320064, -.3420493, + -.0002523, .0017874, -.0062903, .7016593, -.6343600, + .0000293, -.0001801, .0004387, .0099792, .8955315, + -.0000122, .0000732, -.0001717, -.0023136, .3496188}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{66.137520, 37.115763, 30.941761, 21.376642, - 15.949616, 12.583516, 9.109259, 6.116274, - 3.995607}, + 15.949616, 12.583516, + 9.109259, 6.116274, 3.995607}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector{ - .1419005, .8606608, -.0033386, .0034388, -.0029247, - .0029161, -.0023532, -.0010049, .0014981, .0003853, - -.0002411, .0000442, -.0000246, .0000059, -.0000034, - -.0044414, -.7337124, -.2705810, -.0365660, .0168048, - .0086423, -.0107908, -.0030559, .0005189, -.0002523, - .0000293, -.0000122, .0018474, .4349363, .4959896, - .1622752, -.0391932, .0183807, -.0045622, .0008746, - -.0001735, .0154794, .2560824, .5962524, -.0697409, - .2762219, .0033936, -.0002036, .0001508, .0395710, - -.4013389, -.2565251, 1.1969701, .0868766, -.0023335, - .0016611, .0006804, -.0012383, -.0001415, .0000941, - -.0000177, .0000093, -.0000022, .0000012, -.0014721, - -.3829110, -.2480581, .4178846, .5523292, -.1879467, - .3977531, .0344945, -.0044386, .0017874, -.0001801, - .0000732, -.0006711, -.2494555, -.3273611, .0130083, - .6679902, .4138067, .0430046, -.0012679, .0003459, - -.0052708, -.1036081, -.2119565, .2471170, -.1395023, - .5628926, .3587591, .0914460, -.0113946, .1847590, - .1465841, -.6474645, -.5418164, .9361168, .6112334, - .0070614, -.0086374, -.0030833, .0016558, -.0002550, - .0001462, -.0000345, .0000196, .0005254, .2032428, - .1371068, -.2225241, -.4516253, .8087502, -.8503501, - 1.0342001, .0271219, -.0062903, .0004387, -.0001717, - .0003903, .1155788, .1628010, -.0452600, -.2700131, - -.6009865, .4940577, .7867131, .1234768, .0066097, - -.0981965, -.0774860, .3434268, .3636321, -.3069887, - -1.3770720, .1504028, 1.5506589, .0383352, -.0121244, - .0006924, -.0003664, .0000591, -.0000317, -.0001269, - -.1009905, -.0651127, .1160215, .2882260, -.0644447, - .6991868, -1.9074558, .9320064, .7016593, .0099792, - -.0023136, -.0056652, .0527739, .0366503, -.1691562, - -.2114515, .1772964, .7416387, -.9850523, -.8375474, - 1.2031217, .5367645, .0080291, -.0017032, .0002810, - -.0001493, .0000792, .0368073, .0245227, -.0430135, - -.1038199, .0146462, -.3046647, .8314537, -.3420493, - -.6343600, .8955315, .3496188, .0020331, -.0209549, - -.0150389, .0686639, .0853726, -.0663777, -.3099981, - .5323505, .3447785, -.5005692, -.7404148, .9771131, - .3554018, -.0028443, .0014407, -.0007459, .0055085, - .0034642, -.0165407, -.0225860, .0208296, .0700393, - -.1485996, -.0763100, .1434700, .1879379, -.2447455, - -.2386982, .6792990, .4309606}, + std::vector{.0018474, -.0006711, .0003903, .4349363, + -.2494555, .1155788, .4959896, -.3273611, + .1628010, .1622752, .0130083, -.0452600, + -.0391932, .6679902, -.2700131, .0183807, + .4138067, -.6009865, -.0045622, .0430046, + .4940577, .0008746, -.0012679, .7867131, + -.0001735, .0003459, .1234768}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, std::vector{35.378820, 22.011322, 14.373323, 9.446536, 9.271063, 5.285284, 3.259830, 2.025012}, std::vector{4, 4, 4, 5, 4, 4, 4, 4}, - std::vector{ - .1419005, .8606608, -.0033386, .0034388, -.0029247, - .0029161, -.0023532, -.0010049, .0014981, .0003853, - -.0002411, .0000442, -.0000246, .0000059, -.0000034, - -.0044414, -.7337124, -.2705810, -.0365660, .0168048, - .0086423, -.0107908, -.0030559, .0005189, -.0002523, - .0000293, -.0000122, .0018474, .4349363, .4959896, - .1622752, -.0391932, .0183807, -.0045622, .0008746, - -.0001735, .0154794, .2560824, .5962524, -.0697409, - .2762219, .0033936, -.0002036, .0001508, .0395710, - -.4013389, -.2565251, 1.1969701, .0868766, -.0023335, - .0016611, .0006804, -.0012383, -.0001415, .0000941, - -.0000177, .0000093, -.0000022, .0000012, -.0014721, - -.3829110, -.2480581, .4178846, .5523292, -.1879467, - .3977531, .0344945, -.0044386, .0017874, -.0001801, - .0000732, -.0006711, -.2494555, -.3273611, .0130083, - .6679902, .4138067, .0430046, -.0012679, .0003459, - -.0052708, -.1036081, -.2119565, .2471170, -.1395023, - .5628926, .3587591, .0914460, -.0113946, .1847590, - .1465841, -.6474645, -.5418164, .9361168, .6112334, - .0070614, -.0086374, -.0030833, .0016558, -.0002550, - .0001462, -.0000345, .0000196, .0005254, .2032428, - .1371068, -.2225241, -.4516253, .8087502, -.8503501, - 1.0342001, .0271219, -.0062903, .0004387, -.0001717, - .0003903, .1155788, .1628010, -.0452600, -.2700131, - -.6009865, .4940577, .7867131, .1234768, .0066097, - -.0981965, -.0774860, .3434268, .3636321, -.3069887, - -1.3770720, .1504028, 1.5506589, .0383352, -.0121244, - .0006924, -.0003664, .0000591, -.0000317, -.0001269, - -.1009905, -.0651127, .1160215, .2882260, -.0644447, - .6991868, -1.9074558, .9320064, .7016593, .0099792, - -.0023136, -.0056652, .0527739, .0366503, -.1691562, - -.2114515, .1772964, .7416387, -.9850523, -.8375474, - 1.2031217, .5367645, .0080291, -.0017032, .0002810, - -.0001493, .0000792, .0368073, .0245227, -.0430135, - -.1038199, .0146462, -.3046647, .8314537, -.3420493, - -.6343600, .8955315, .3496188, .0020331, -.0209549, - -.0150389, .0686639, .0853726, -.0663777, -.3099981, - .5323505, .3447785, -.5005692, -.7404148, .9771131, - .3554018, -.0028443, .0014407, -.0007459, .0055085, - .0034642, -.0165407, -.0225860, .0208296, .0700393, - -.1485996, -.0763100, .1434700, .1879379, -.2447455, - -.2386982, .6792990, .4309606}, + std::vector{.0154794, -.0052708, .2560824, -.1036081, + .5962524, -.2119565, -.0697409, .2471170, + .2762219, -.1395023, .0033936, .5628926, + -.0002036, .3587591, .0001508, .0914460}, std::vector{7, 7}, std::vector{7, 4})})}, {100, SlaterTypeAtom( @@ -8064,48 +3567,27 @@ static const std::map k00heavy{ 0.620714}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.1408700, 0.8616598, -0.0033009, 0.0034233, -0.0029287, - 0.0029381, -0.0024059, -0.0010200, 0.0015523, 0.0003739, - -0.0002344, 0.0000428, -0.0000238, 0.0000057, -0.0000033, - -0.0045122, -0.7354322, -0.2674683, -0.0364398, 0.0151756, - 0.0076801, -0.0097988, -0.0027794, 0.0004620, -0.0002267, - 0.0000266, -0.0000111, 0.0017890, 0.4343495, 0.4947945, - 0.1624089, -0.0373370, 0.0180682, -0.0046126, 0.0008258, - -0.0001651, 0.0149429, 0.2538679, 0.6017065, -0.0540005, - 0.2571561, 0.0035731, -0.0001186, 0.0001753, 0.0394851, - -0.4012189, -0.2566108, 1.1987077, 0.0844499, -0.0016998, - 0.0013005, 0.0005568, -0.0010642, -0.0000921, 0.0000639, - -0.0000124, 0.0000063, -0.0000015, 0.0000008, -0.0015025, - -0.3842516, -0.2467221, 0.3835987, 0.5755022, -0.1778216, - 0.4007038, 0.0341891, -0.0043278, 0.0017508, -0.0001788, - 0.0000726, -0.0006497, -0.2499826, -0.3283106, 0.0104194, - 0.6898988, 0.3942821, 0.0425400, -0.0010058, 0.0003402, - -0.0051511, -0.1042033, -0.2181763, 0.2485000, -0.1306147, - 0.5658439, 0.3514027, 0.0878651, -0.0114126, 0.1849384, - 0.1465388, -0.6484021, -0.5430780, 0.9396990, 0.6110312, - 0.0082153, -0.0112320, -0.0031699, 0.0017035, -0.0002600, - 0.0001482, -0.0000350, 0.0000198, 0.0005450, 0.2044700, - 0.1366002, -0.1991211, -0.4550108, 0.7707727, -0.8818673, - 1.0784983, 0.0283924, -0.0066914, 0.0004784, -0.0001864, - 0.0003771, 0.1165277, 0.1641611, -0.0424192, -0.2862497, - -0.6089090, 0.5179644, 0.7858385, 0.1185226, 0.0066378, - -0.0985176, -0.0776110, 0.3446116, 0.3656603, -0.3090754, - -1.3883210, 0.1913731, 1.5208755, 0.0401977, -0.0130686, - 0.0008274, -0.0004357, 0.0000756, -0.0000410, -0.0001242, - -0.1020537, -0.0647394, 0.1040589, 0.2925419, -0.0206699, - 0.7104373, -1.9535680, 0.9455603, 0.6895804, 0.0097899, - -0.0022477, -0.0057566, 0.0531954, 0.0367754, -0.1701948, - -0.2140152, 0.1824828, 0.7388707, -1.0373638, -0.7884216, - 1.2108487, 0.5286860, 0.0081122, -0.0017553, 0.0002946, - -0.0001568, 0.0000798, 0.0369866, 0.0242940, -0.0384723, - -0.1047998, -0.0057264, -0.3067326, 0.8491683, -0.3544645, - -0.6170947, 0.8848237, 0.3575362, 0.0020730, -0.0210569, - -0.0150162, 0.0687857, 0.0861939, -0.0687535, -0.3058988, - 0.5574892, 0.3182334, -0.5133332, -0.7215356, 0.9691344, - 0.3593683, -0.0028707, 0.0014535, -0.0007535, 0.0054959, - 0.0034289, -0.0164367, -0.0226428, 0.0213798, 0.0681385, - -0.1538622, -0.0685890, 0.1456379, 0.1811399, -0.2401295, - -0.2372250, 0.6726867, 0.4364098}, + 0.1408700, 0.0394851, -0.0114126, 0.0066378, -0.0057566, + 0.0020730, -0.0007535, 0.8616598, -0.4012189, 0.1849384, + -0.0985176, 0.0531954, -0.0210569, 0.0054959, -0.0033009, + -0.2566108, 0.1465388, -0.0776110, 0.0367754, -0.0150162, + 0.0034289, 0.0034233, 1.1987077, -0.6484021, 0.3446116, + -0.1701948, 0.0687857, -0.0164367, -0.0029287, 0.0844499, + -0.5430780, 0.3656603, -0.2140152, 0.0861939, -0.0226428, + 0.0029381, -0.0016998, 0.9396990, -0.3090754, 0.1824828, + -0.0687535, 0.0213798, -0.0024059, 0.0013005, 0.6110312, + -1.3883210, 0.7388707, -0.3058988, 0.0681385, -0.0010200, + 0.0005568, 0.0082153, 0.1913731, -1.0373638, 0.5574892, + -0.1538622, 0.0015523, -0.0010642, -0.0112320, 1.5208755, + -0.7884216, 0.3182334, -0.0685890, 0.0003739, -0.0000921, + -0.0031699, 0.0401977, 1.2108487, -0.5133332, 0.1456379, + -0.0002344, 0.0000639, 0.0017035, -0.0130686, 0.5286860, + -0.7215356, 0.1811399, 0.0000428, -0.0000124, -0.0002600, + 0.0008274, 0.0081122, 0.9691344, -0.2401295, -0.0000238, + 0.0000063, 0.0001482, -0.0004357, -0.0017553, 0.3593683, + -0.2372250, 0.0000057, -0.0000015, -0.0000350, 0.0000756, + 0.0002946, -0.0028707, 0.6726867, -0.0000033, 0.0000008, + 0.0000198, -0.0000410, -0.0001568, 0.0014535, 0.4364098}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -8115,48 +3597,18 @@ static const std::map k00heavy{ 7.131364, 5.581213, 2.539015, 1.726341}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.1408700, 0.8616598, -0.0033009, 0.0034233, -0.0029287, - 0.0029381, -0.0024059, -0.0010200, 0.0015523, 0.0003739, - -0.0002344, 0.0000428, -0.0000238, 0.0000057, -0.0000033, - -0.0045122, -0.7354322, -0.2674683, -0.0364398, 0.0151756, - 0.0076801, -0.0097988, -0.0027794, 0.0004620, -0.0002267, - 0.0000266, -0.0000111, 0.0017890, 0.4343495, 0.4947945, - 0.1624089, -0.0373370, 0.0180682, -0.0046126, 0.0008258, - -0.0001651, 0.0149429, 0.2538679, 0.6017065, -0.0540005, - 0.2571561, 0.0035731, -0.0001186, 0.0001753, 0.0394851, - -0.4012189, -0.2566108, 1.1987077, 0.0844499, -0.0016998, - 0.0013005, 0.0005568, -0.0010642, -0.0000921, 0.0000639, - -0.0000124, 0.0000063, -0.0000015, 0.0000008, -0.0015025, - -0.3842516, -0.2467221, 0.3835987, 0.5755022, -0.1778216, - 0.4007038, 0.0341891, -0.0043278, 0.0017508, -0.0001788, - 0.0000726, -0.0006497, -0.2499826, -0.3283106, 0.0104194, - 0.6898988, 0.3942821, 0.0425400, -0.0010058, 0.0003402, - -0.0051511, -0.1042033, -0.2181763, 0.2485000, -0.1306147, - 0.5658439, 0.3514027, 0.0878651, -0.0114126, 0.1849384, - 0.1465388, -0.6484021, -0.5430780, 0.9396990, 0.6110312, - 0.0082153, -0.0112320, -0.0031699, 0.0017035, -0.0002600, - 0.0001482, -0.0000350, 0.0000198, 0.0005450, 0.2044700, - 0.1366002, -0.1991211, -0.4550108, 0.7707727, -0.8818673, - 1.0784983, 0.0283924, -0.0066914, 0.0004784, -0.0001864, - 0.0003771, 0.1165277, 0.1641611, -0.0424192, -0.2862497, - -0.6089090, 0.5179644, 0.7858385, 0.1185226, 0.0066378, - -0.0985176, -0.0776110, 0.3446116, 0.3656603, -0.3090754, - -1.3883210, 0.1913731, 1.5208755, 0.0401977, -0.0130686, - 0.0008274, -0.0004357, 0.0000756, -0.0000410, -0.0001242, - -0.1020537, -0.0647394, 0.1040589, 0.2925419, -0.0206699, - 0.7104373, -1.9535680, 0.9455603, 0.6895804, 0.0097899, - -0.0022477, -0.0057566, 0.0531954, 0.0367754, -0.1701948, - -0.2140152, 0.1824828, 0.7388707, -1.0373638, -0.7884216, - 1.2108487, 0.5286860, 0.0081122, -0.0017553, 0.0002946, - -0.0001568, 0.0000798, 0.0369866, 0.0242940, -0.0384723, - -0.1047998, -0.0057264, -0.3067326, 0.8491683, -0.3544645, - -0.6170947, 0.8848237, 0.3575362, 0.0020730, -0.0210569, - -0.0150162, 0.0687857, 0.0861939, -0.0687535, -0.3058988, - 0.5574892, 0.3182334, -0.5133332, -0.7215356, 0.9691344, - 0.3593683, -0.0028707, 0.0014535, -0.0007535, 0.0054959, - 0.0034289, -0.0164367, -0.0226428, 0.0213798, 0.0681385, - -0.1538622, -0.0685890, 0.1456379, 0.1811399, -0.2401295, - -0.2372250, 0.6726867, 0.4364098}, + -0.0045122, -0.0015025, 0.0005450, -0.0001242, 0.0000798, + -0.7354322, -0.3842516, 0.2044700, -0.1020537, 0.0369866, + -0.2674683, -0.2467221, 0.1366002, -0.0647394, 0.0242940, + -0.0364398, 0.3835987, -0.1991211, 0.1040589, -0.0384723, + 0.0151756, 0.5755022, -0.4550108, 0.2925419, -0.1047998, + 0.0076801, -0.1778216, 0.7707727, -0.0206699, -0.0057264, + -0.0097988, 0.4007038, -0.8818673, 0.7104373, -0.3067326, + -0.0027794, 0.0341891, 1.0784983, -1.9535680, 0.8491683, + 0.0004620, -0.0043278, 0.0283924, 0.9455603, -0.3544645, + -0.0002267, 0.0017508, -0.0066914, 0.6895804, -0.6170947, + 0.0000266, -0.0001788, 0.0004784, 0.0097899, 0.8848237, + -0.0000111, 0.0000726, -0.0001864, -0.0022477, 0.3575362}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( @@ -8166,48 +3618,12 @@ static const std::map k00heavy{ 4.043504}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - 0.1408700, 0.8616598, -0.0033009, 0.0034233, -0.0029287, - 0.0029381, -0.0024059, -0.0010200, 0.0015523, 0.0003739, - -0.0002344, 0.0000428, -0.0000238, 0.0000057, -0.0000033, - -0.0045122, -0.7354322, -0.2674683, -0.0364398, 0.0151756, - 0.0076801, -0.0097988, -0.0027794, 0.0004620, -0.0002267, - 0.0000266, -0.0000111, 0.0017890, 0.4343495, 0.4947945, - 0.1624089, -0.0373370, 0.0180682, -0.0046126, 0.0008258, - -0.0001651, 0.0149429, 0.2538679, 0.6017065, -0.0540005, - 0.2571561, 0.0035731, -0.0001186, 0.0001753, 0.0394851, - -0.4012189, -0.2566108, 1.1987077, 0.0844499, -0.0016998, - 0.0013005, 0.0005568, -0.0010642, -0.0000921, 0.0000639, - -0.0000124, 0.0000063, -0.0000015, 0.0000008, -0.0015025, - -0.3842516, -0.2467221, 0.3835987, 0.5755022, -0.1778216, - 0.4007038, 0.0341891, -0.0043278, 0.0017508, -0.0001788, - 0.0000726, -0.0006497, -0.2499826, -0.3283106, 0.0104194, - 0.6898988, 0.3942821, 0.0425400, -0.0010058, 0.0003402, - -0.0051511, -0.1042033, -0.2181763, 0.2485000, -0.1306147, - 0.5658439, 0.3514027, 0.0878651, -0.0114126, 0.1849384, - 0.1465388, -0.6484021, -0.5430780, 0.9396990, 0.6110312, - 0.0082153, -0.0112320, -0.0031699, 0.0017035, -0.0002600, - 0.0001482, -0.0000350, 0.0000198, 0.0005450, 0.2044700, - 0.1366002, -0.1991211, -0.4550108, 0.7707727, -0.8818673, - 1.0784983, 0.0283924, -0.0066914, 0.0004784, -0.0001864, - 0.0003771, 0.1165277, 0.1641611, -0.0424192, -0.2862497, - -0.6089090, 0.5179644, 0.7858385, 0.1185226, 0.0066378, - -0.0985176, -0.0776110, 0.3446116, 0.3656603, -0.3090754, - -1.3883210, 0.1913731, 1.5208755, 0.0401977, -0.0130686, - 0.0008274, -0.0004357, 0.0000756, -0.0000410, -0.0001242, - -0.1020537, -0.0647394, 0.1040589, 0.2925419, -0.0206699, - 0.7104373, -1.9535680, 0.9455603, 0.6895804, 0.0097899, - -0.0022477, -0.0057566, 0.0531954, 0.0367754, -0.1701948, - -0.2140152, 0.1824828, 0.7388707, -1.0373638, -0.7884216, - 1.2108487, 0.5286860, 0.0081122, -0.0017553, 0.0002946, - -0.0001568, 0.0000798, 0.0369866, 0.0242940, -0.0384723, - -0.1047998, -0.0057264, -0.3067326, 0.8491683, -0.3544645, - -0.6170947, 0.8848237, 0.3575362, 0.0020730, -0.0210569, - -0.0150162, 0.0687857, 0.0861939, -0.0687535, -0.3058988, - 0.5574892, 0.3182334, -0.5133332, -0.7215356, 0.9691344, - 0.3593683, -0.0028707, 0.0014535, -0.0007535, 0.0054959, - 0.0034289, -0.0164367, -0.0226428, 0.0213798, 0.0681385, - -0.1538622, -0.0685890, 0.1456379, 0.1811399, -0.2401295, - -0.2372250, 0.6726867, 0.4364098}, + 0.0017890, -0.0006497, 0.0003771, 0.4343495, -0.2499826, + 0.1165277, 0.4947945, -0.3283106, 0.1641611, 0.1624089, + 0.0104194, -0.0424192, -0.0373370, 0.6898988, -0.2862497, + 0.0180682, 0.3942821, -0.6089090, -0.0046126, 0.0425400, + 0.5179644, 0.0008258, -0.0010058, 0.7858385, -0.0001651, + 0.0003402, 0.1185226}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, @@ -8215,48 +3631,10 @@ static const std::map k00heavy{ 9.535894, 5.379614, 3.315605, 2.061897}, std::vector{4, 4, 4, 5, 4, 4, 4, 4}, std::vector{ - 0.1408700, 0.8616598, -0.0033009, 0.0034233, -0.0029287, - 0.0029381, -0.0024059, -0.0010200, 0.0015523, 0.0003739, - -0.0002344, 0.0000428, -0.0000238, 0.0000057, -0.0000033, - -0.0045122, -0.7354322, -0.2674683, -0.0364398, 0.0151756, - 0.0076801, -0.0097988, -0.0027794, 0.0004620, -0.0002267, - 0.0000266, -0.0000111, 0.0017890, 0.4343495, 0.4947945, - 0.1624089, -0.0373370, 0.0180682, -0.0046126, 0.0008258, - -0.0001651, 0.0149429, 0.2538679, 0.6017065, -0.0540005, - 0.2571561, 0.0035731, -0.0001186, 0.0001753, 0.0394851, - -0.4012189, -0.2566108, 1.1987077, 0.0844499, -0.0016998, - 0.0013005, 0.0005568, -0.0010642, -0.0000921, 0.0000639, - -0.0000124, 0.0000063, -0.0000015, 0.0000008, -0.0015025, - -0.3842516, -0.2467221, 0.3835987, 0.5755022, -0.1778216, - 0.4007038, 0.0341891, -0.0043278, 0.0017508, -0.0001788, - 0.0000726, -0.0006497, -0.2499826, -0.3283106, 0.0104194, - 0.6898988, 0.3942821, 0.0425400, -0.0010058, 0.0003402, - -0.0051511, -0.1042033, -0.2181763, 0.2485000, -0.1306147, - 0.5658439, 0.3514027, 0.0878651, -0.0114126, 0.1849384, - 0.1465388, -0.6484021, -0.5430780, 0.9396990, 0.6110312, - 0.0082153, -0.0112320, -0.0031699, 0.0017035, -0.0002600, - 0.0001482, -0.0000350, 0.0000198, 0.0005450, 0.2044700, - 0.1366002, -0.1991211, -0.4550108, 0.7707727, -0.8818673, - 1.0784983, 0.0283924, -0.0066914, 0.0004784, -0.0001864, - 0.0003771, 0.1165277, 0.1641611, -0.0424192, -0.2862497, - -0.6089090, 0.5179644, 0.7858385, 0.1185226, 0.0066378, - -0.0985176, -0.0776110, 0.3446116, 0.3656603, -0.3090754, - -1.3883210, 0.1913731, 1.5208755, 0.0401977, -0.0130686, - 0.0008274, -0.0004357, 0.0000756, -0.0000410, -0.0001242, - -0.1020537, -0.0647394, 0.1040589, 0.2925419, -0.0206699, - 0.7104373, -1.9535680, 0.9455603, 0.6895804, 0.0097899, - -0.0022477, -0.0057566, 0.0531954, 0.0367754, -0.1701948, - -0.2140152, 0.1824828, 0.7388707, -1.0373638, -0.7884216, - 1.2108487, 0.5286860, 0.0081122, -0.0017553, 0.0002946, - -0.0001568, 0.0000798, 0.0369866, 0.0242940, -0.0384723, - -0.1047998, -0.0057264, -0.3067326, 0.8491683, -0.3544645, - -0.6170947, 0.8848237, 0.3575362, 0.0020730, -0.0210569, - -0.0150162, 0.0687857, 0.0861939, -0.0687535, -0.3058988, - 0.5574892, 0.3182334, -0.5133332, -0.7215356, 0.9691344, - 0.3593683, -0.0028707, 0.0014535, -0.0007535, 0.0054959, - 0.0034289, -0.0164367, -0.0226428, 0.0213798, 0.0681385, - -0.1538622, -0.0685890, 0.1456379, 0.1811399, -0.2401295, - -0.2372250, 0.6726867, 0.4364098}, + 0.0149429, -0.0051511, 0.2538679, -0.1042033, 0.6017065, + -0.2181763, -0.0540005, 0.2485000, 0.2571561, -0.1306147, + 0.0035731, 0.5658439, -0.0001186, 0.3514027, 0.0001753, + 0.0878651}, std::vector{7, 7}, std::vector{7, 5})})}, {101, SlaterTypeAtom( @@ -8279,48 +3657,27 @@ static const std::map k00heavy{ 0.624338}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.1387007, 0.8637621, -0.0032184, 0.0034018, -0.0029223, - 0.0029566, -0.0024654, -0.0010423, 0.0016115, 0.0003703, - -0.0002310, 0.0000407, -0.0000227, 0.0000056, -0.0000031, - -0.0045776, -0.7373153, -0.2641188, -0.0363809, 0.0133867, - 0.0069554, -0.0088859, -0.0024995, 0.0004070, -0.0001980, - 0.0000231, -0.0000097, 0.0018018, 0.4340911, 0.4929951, - 0.1634259, -0.0364908, 0.0180152, -0.0046140, 0.0007797, - -0.0001581, 0.0143953, 0.2509049, 0.6042434, -0.0418247, - 0.2453018, 0.0036293, 0.0000479, 0.0001910, 0.0393327, - -0.4009507, -0.2568815, 1.1999673, 0.0826898, -0.0011652, - 0.0010186, 0.0004685, -0.0009347, -0.0000608, 0.0000448, - -0.0000088, 0.0000043, -0.0000010, 0.0000006, -0.0015402, - -0.3856345, -0.2458139, 0.3532552, 0.5965129, -0.1828417, - 0.4155587, 0.0348440, -0.0043721, 0.0017456, -0.0001787, - 0.0000728, -0.0006551, -0.2507179, -0.3286528, 0.0058138, - 0.6983340, 0.3878846, 0.0442815, -0.0008967, 0.0003581, - -0.0050084, -0.1045139, -0.2218970, 0.2488345, -0.1319842, - 0.5670575, 0.3503629, 0.0880302, -0.0114802, 0.1851420, - 0.1464984, -0.6488705, -0.5431963, 0.9430390, 0.6091989, - 0.0090713, -0.0133204, -0.0031974, 0.0017020, -0.0002481, - 0.0001421, -0.0000338, 0.0000191, 0.0005644, 0.2057248, - 0.1361881, -0.1788596, -0.4583021, 0.7737909, -0.9297820, - 1.1038132, 0.0293378, -0.0067581, 0.0004908, -0.0001916, - 0.0003824, 0.1175069, 0.1653317, -0.0398263, -0.2894925, - -0.6239066, 0.5283939, 0.7886670, 0.1179015, 0.0067210, - -0.0988838, -0.0776931, 0.3454397, 0.3670729, -0.3102048, - -1.3993738, 0.2281715, 1.4944859, 0.0423528, -0.0139344, - 0.0009005, -0.0004784, 0.0000874, -0.0000476, -0.0001286, - -0.1030817, -0.0645509, 0.0933026, 0.2949639, -0.0150088, - 0.7448659, -1.9909940, 0.9434374, 0.6977626, 0.0096707, - -0.0022198, -0.0058566, 0.0536066, 0.0368801, -0.1710300, - -0.2160638, 0.1867612, 0.7360743, -1.0875373, -0.7430410, - 1.1840322, 0.5570785, 0.0084677, -0.0019402, 0.0003303, - -0.0001759, 0.0000836, 0.0371323, 0.0241469, -0.0343753, - -0.1048525, -0.0086991, -0.3189347, 0.8614517, -0.3575239, - -0.6089449, 0.8781403, 0.3600879, 0.0020815, -0.0211037, - -0.0150194, 0.0688760, 0.0865612, -0.0699546, -0.3030232, - 0.5787286, 0.2951928, -0.4970305, -0.7283184, 0.9656736, - 0.3561557, -0.0028583, 0.0014392, -0.0007466, 0.0054638, - 0.0034090, -0.0163474, -0.0225590, 0.0215364, 0.0667691, - -0.1579232, -0.0621286, 0.1398206, 0.1818166, -0.2379489, - -0.2333172, 0.6685742, 0.4396392}, + 0.1387007, 0.0393327, -0.0114802, 0.0067210, -0.0058566, + 0.0020815, -0.0007466, 0.8637621, -0.4009507, 0.1851420, + -0.0988838, 0.0536066, -0.0211037, 0.0054638, -0.0032184, + -0.2568815, 0.1464984, -0.0776931, 0.0368801, -0.0150194, + 0.0034090, 0.0034018, 1.1999673, -0.6488705, 0.3454397, + -0.1710300, 0.0688760, -0.0163474, -0.0029223, 0.0826898, + -0.5431963, 0.3670729, -0.2160638, 0.0865612, -0.0225590, + 0.0029566, -0.0011652, 0.9430390, -0.3102048, 0.1867612, + -0.0699546, 0.0215364, -0.0024654, 0.0010186, 0.6091989, + -1.3993738, 0.7360743, -0.3030232, 0.0667691, -0.0010423, + 0.0004685, 0.0090713, 0.2281715, -1.0875373, 0.5787286, + -0.1579232, 0.0016115, -0.0009347, -0.0133204, 1.4944859, + -0.7430410, 0.2951928, -0.0621286, 0.0003703, -0.0000608, + -0.0031974, 0.0423528, 1.1840322, -0.4970305, 0.1398206, + -0.0002310, 0.0000448, 0.0017020, -0.0139344, 0.5570785, + -0.7283184, 0.1818166, 0.0000407, -0.0000088, -0.0002481, + 0.0009005, 0.0084677, 0.9656736, -0.2379489, -0.0000227, + 0.0000043, 0.0001421, -0.0004784, -0.0019402, 0.3561557, + -0.2333172, 0.0000056, -0.0000010, -0.0000338, 0.0000874, + 0.0003303, -0.0028583, 0.6685742, -0.0000031, 0.0000006, + 0.0000191, -0.0000476, -0.0001759, 0.0014392, 0.4396392}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -8330,48 +3687,18 @@ static const std::map k00heavy{ 7.268828, 5.674396, 2.570074, 1.744131}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.1387007, 0.8637621, -0.0032184, 0.0034018, -0.0029223, - 0.0029566, -0.0024654, -0.0010423, 0.0016115, 0.0003703, - -0.0002310, 0.0000407, -0.0000227, 0.0000056, -0.0000031, - -0.0045776, -0.7373153, -0.2641188, -0.0363809, 0.0133867, - 0.0069554, -0.0088859, -0.0024995, 0.0004070, -0.0001980, - 0.0000231, -0.0000097, 0.0018018, 0.4340911, 0.4929951, - 0.1634259, -0.0364908, 0.0180152, -0.0046140, 0.0007797, - -0.0001581, 0.0143953, 0.2509049, 0.6042434, -0.0418247, - 0.2453018, 0.0036293, 0.0000479, 0.0001910, 0.0393327, - -0.4009507, -0.2568815, 1.1999673, 0.0826898, -0.0011652, - 0.0010186, 0.0004685, -0.0009347, -0.0000608, 0.0000448, - -0.0000088, 0.0000043, -0.0000010, 0.0000006, -0.0015402, - -0.3856345, -0.2458139, 0.3532552, 0.5965129, -0.1828417, - 0.4155587, 0.0348440, -0.0043721, 0.0017456, -0.0001787, - 0.0000728, -0.0006551, -0.2507179, -0.3286528, 0.0058138, - 0.6983340, 0.3878846, 0.0442815, -0.0008967, 0.0003581, - -0.0050084, -0.1045139, -0.2218970, 0.2488345, -0.1319842, - 0.5670575, 0.3503629, 0.0880302, -0.0114802, 0.1851420, - 0.1464984, -0.6488705, -0.5431963, 0.9430390, 0.6091989, - 0.0090713, -0.0133204, -0.0031974, 0.0017020, -0.0002481, - 0.0001421, -0.0000338, 0.0000191, 0.0005644, 0.2057248, - 0.1361881, -0.1788596, -0.4583021, 0.7737909, -0.9297820, - 1.1038132, 0.0293378, -0.0067581, 0.0004908, -0.0001916, - 0.0003824, 0.1175069, 0.1653317, -0.0398263, -0.2894925, - -0.6239066, 0.5283939, 0.7886670, 0.1179015, 0.0067210, - -0.0988838, -0.0776931, 0.3454397, 0.3670729, -0.3102048, - -1.3993738, 0.2281715, 1.4944859, 0.0423528, -0.0139344, - 0.0009005, -0.0004784, 0.0000874, -0.0000476, -0.0001286, - -0.1030817, -0.0645509, 0.0933026, 0.2949639, -0.0150088, - 0.7448659, -1.9909940, 0.9434374, 0.6977626, 0.0096707, - -0.0022198, -0.0058566, 0.0536066, 0.0368801, -0.1710300, - -0.2160638, 0.1867612, 0.7360743, -1.0875373, -0.7430410, - 1.1840322, 0.5570785, 0.0084677, -0.0019402, 0.0003303, - -0.0001759, 0.0000836, 0.0371323, 0.0241469, -0.0343753, - -0.1048525, -0.0086991, -0.3189347, 0.8614517, -0.3575239, - -0.6089449, 0.8781403, 0.3600879, 0.0020815, -0.0211037, - -0.0150194, 0.0688760, 0.0865612, -0.0699546, -0.3030232, - 0.5787286, 0.2951928, -0.4970305, -0.7283184, 0.9656736, - 0.3561557, -0.0028583, 0.0014392, -0.0007466, 0.0054638, - 0.0034090, -0.0163474, -0.0225590, 0.0215364, 0.0667691, - -0.1579232, -0.0621286, 0.1398206, 0.1818166, -0.2379489, - -0.2333172, 0.6685742, 0.4396392}, + -0.0045776, -0.0015402, 0.0005644, -0.0001286, 0.0000836, + -0.7373153, -0.3856345, 0.2057248, -0.1030817, 0.0371323, + -0.2641188, -0.2458139, 0.1361881, -0.0645509, 0.0241469, + -0.0363809, 0.3532552, -0.1788596, 0.0933026, -0.0343753, + 0.0133867, 0.5965129, -0.4583021, 0.2949639, -0.1048525, + 0.0069554, -0.1828417, 0.7737909, -0.0150088, -0.0086991, + -0.0088859, 0.4155587, -0.9297820, 0.7448659, -0.3189347, + -0.0024995, 0.0348440, 1.1038132, -1.9909940, 0.8614517, + 0.0004070, -0.0043721, 0.0293378, 0.9434374, -0.3575239, + -0.0001980, 0.0017456, -0.0067581, 0.6977626, -0.6089449, + 0.0000231, -0.0001787, 0.0004908, 0.0096707, 0.8781403, + -0.0000097, 0.0000728, -0.0001916, -0.0022198, 0.3600879}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( @@ -8381,48 +3708,12 @@ static const std::map k00heavy{ 4.112831}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - 0.1387007, 0.8637621, -0.0032184, 0.0034018, -0.0029223, - 0.0029566, -0.0024654, -0.0010423, 0.0016115, 0.0003703, - -0.0002310, 0.0000407, -0.0000227, 0.0000056, -0.0000031, - -0.0045776, -0.7373153, -0.2641188, -0.0363809, 0.0133867, - 0.0069554, -0.0088859, -0.0024995, 0.0004070, -0.0001980, - 0.0000231, -0.0000097, 0.0018018, 0.4340911, 0.4929951, - 0.1634259, -0.0364908, 0.0180152, -0.0046140, 0.0007797, - -0.0001581, 0.0143953, 0.2509049, 0.6042434, -0.0418247, - 0.2453018, 0.0036293, 0.0000479, 0.0001910, 0.0393327, - -0.4009507, -0.2568815, 1.1999673, 0.0826898, -0.0011652, - 0.0010186, 0.0004685, -0.0009347, -0.0000608, 0.0000448, - -0.0000088, 0.0000043, -0.0000010, 0.0000006, -0.0015402, - -0.3856345, -0.2458139, 0.3532552, 0.5965129, -0.1828417, - 0.4155587, 0.0348440, -0.0043721, 0.0017456, -0.0001787, - 0.0000728, -0.0006551, -0.2507179, -0.3286528, 0.0058138, - 0.6983340, 0.3878846, 0.0442815, -0.0008967, 0.0003581, - -0.0050084, -0.1045139, -0.2218970, 0.2488345, -0.1319842, - 0.5670575, 0.3503629, 0.0880302, -0.0114802, 0.1851420, - 0.1464984, -0.6488705, -0.5431963, 0.9430390, 0.6091989, - 0.0090713, -0.0133204, -0.0031974, 0.0017020, -0.0002481, - 0.0001421, -0.0000338, 0.0000191, 0.0005644, 0.2057248, - 0.1361881, -0.1788596, -0.4583021, 0.7737909, -0.9297820, - 1.1038132, 0.0293378, -0.0067581, 0.0004908, -0.0001916, - 0.0003824, 0.1175069, 0.1653317, -0.0398263, -0.2894925, - -0.6239066, 0.5283939, 0.7886670, 0.1179015, 0.0067210, - -0.0988838, -0.0776931, 0.3454397, 0.3670729, -0.3102048, - -1.3993738, 0.2281715, 1.4944859, 0.0423528, -0.0139344, - 0.0009005, -0.0004784, 0.0000874, -0.0000476, -0.0001286, - -0.1030817, -0.0645509, 0.0933026, 0.2949639, -0.0150088, - 0.7448659, -1.9909940, 0.9434374, 0.6977626, 0.0096707, - -0.0022198, -0.0058566, 0.0536066, 0.0368801, -0.1710300, - -0.2160638, 0.1867612, 0.7360743, -1.0875373, -0.7430410, - 1.1840322, 0.5570785, 0.0084677, -0.0019402, 0.0003303, - -0.0001759, 0.0000836, 0.0371323, 0.0241469, -0.0343753, - -0.1048525, -0.0086991, -0.3189347, 0.8614517, -0.3575239, - -0.6089449, 0.8781403, 0.3600879, 0.0020815, -0.0211037, - -0.0150194, 0.0688760, 0.0865612, -0.0699546, -0.3030232, - 0.5787286, 0.2951928, -0.4970305, -0.7283184, 0.9656736, - 0.3561557, -0.0028583, 0.0014392, -0.0007466, 0.0054638, - 0.0034090, -0.0163474, -0.0225590, 0.0215364, 0.0667691, - -0.1579232, -0.0621286, 0.1398206, 0.1818166, -0.2379489, - -0.2333172, 0.6685742, 0.4396392}, + 0.0018018, -0.0006551, 0.0003824, 0.4340911, -0.2507179, + 0.1175069, 0.4929951, -0.3286528, 0.1653317, 0.1634259, + 0.0058138, -0.0398263, -0.0364908, 0.6983340, -0.2894925, + 0.0180152, 0.3878846, -0.6239066, -0.0046140, 0.0442815, + 0.5283939, 0.0007797, -0.0008967, 0.7886670, -0.0001581, + 0.0003581, 0.1179015}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, @@ -8430,48 +3721,10 @@ static const std::map k00heavy{ 9.835102, 5.518981, 3.405016, 2.116027}, std::vector{4, 4, 4, 5, 4, 4, 4, 4}, std::vector{ - 0.1387007, 0.8637621, -0.0032184, 0.0034018, -0.0029223, - 0.0029566, -0.0024654, -0.0010423, 0.0016115, 0.0003703, - -0.0002310, 0.0000407, -0.0000227, 0.0000056, -0.0000031, - -0.0045776, -0.7373153, -0.2641188, -0.0363809, 0.0133867, - 0.0069554, -0.0088859, -0.0024995, 0.0004070, -0.0001980, - 0.0000231, -0.0000097, 0.0018018, 0.4340911, 0.4929951, - 0.1634259, -0.0364908, 0.0180152, -0.0046140, 0.0007797, - -0.0001581, 0.0143953, 0.2509049, 0.6042434, -0.0418247, - 0.2453018, 0.0036293, 0.0000479, 0.0001910, 0.0393327, - -0.4009507, -0.2568815, 1.1999673, 0.0826898, -0.0011652, - 0.0010186, 0.0004685, -0.0009347, -0.0000608, 0.0000448, - -0.0000088, 0.0000043, -0.0000010, 0.0000006, -0.0015402, - -0.3856345, -0.2458139, 0.3532552, 0.5965129, -0.1828417, - 0.4155587, 0.0348440, -0.0043721, 0.0017456, -0.0001787, - 0.0000728, -0.0006551, -0.2507179, -0.3286528, 0.0058138, - 0.6983340, 0.3878846, 0.0442815, -0.0008967, 0.0003581, - -0.0050084, -0.1045139, -0.2218970, 0.2488345, -0.1319842, - 0.5670575, 0.3503629, 0.0880302, -0.0114802, 0.1851420, - 0.1464984, -0.6488705, -0.5431963, 0.9430390, 0.6091989, - 0.0090713, -0.0133204, -0.0031974, 0.0017020, -0.0002481, - 0.0001421, -0.0000338, 0.0000191, 0.0005644, 0.2057248, - 0.1361881, -0.1788596, -0.4583021, 0.7737909, -0.9297820, - 1.1038132, 0.0293378, -0.0067581, 0.0004908, -0.0001916, - 0.0003824, 0.1175069, 0.1653317, -0.0398263, -0.2894925, - -0.6239066, 0.5283939, 0.7886670, 0.1179015, 0.0067210, - -0.0988838, -0.0776931, 0.3454397, 0.3670729, -0.3102048, - -1.3993738, 0.2281715, 1.4944859, 0.0423528, -0.0139344, - 0.0009005, -0.0004784, 0.0000874, -0.0000476, -0.0001286, - -0.1030817, -0.0645509, 0.0933026, 0.2949639, -0.0150088, - 0.7448659, -1.9909940, 0.9434374, 0.6977626, 0.0096707, - -0.0022198, -0.0058566, 0.0536066, 0.0368801, -0.1710300, - -0.2160638, 0.1867612, 0.7360743, -1.0875373, -0.7430410, - 1.1840322, 0.5570785, 0.0084677, -0.0019402, 0.0003303, - -0.0001759, 0.0000836, 0.0371323, 0.0241469, -0.0343753, - -0.1048525, -0.0086991, -0.3189347, 0.8614517, -0.3575239, - -0.6089449, 0.8781403, 0.3600879, 0.0020815, -0.0211037, - -0.0150194, 0.0688760, 0.0865612, -0.0699546, -0.3030232, - 0.5787286, 0.2951928, -0.4970305, -0.7283184, 0.9656736, - 0.3561557, -0.0028583, 0.0014392, -0.0007466, 0.0054638, - 0.0034090, -0.0163474, -0.0225590, 0.0215364, 0.0667691, - -0.1579232, -0.0621286, 0.1398206, 0.1818166, -0.2379489, - -0.2333172, 0.6685742, 0.4396392}, + 0.0143953, -0.0050084, 0.2509049, -0.1045139, 0.6042434, + -0.2218970, -0.0418247, 0.2488345, 0.2453018, -0.1319842, + 0.0036293, 0.5670575, 0.0000479, 0.3503629, 0.0001910, + 0.0880302}, std::vector{7, 7}, std::vector{7, 6})})}, {102, SlaterTypeAtom( @@ -8493,48 +3746,27 @@ static const std::map k00heavy{ .876639, .629030}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .1364676, .8659139, -.0031134, .0033671, -.0029063, - .0029562, -.0025009, -.0010589, .0016598, .0003613, - -.0002233, .0000390, -.0000218, .0000054, -.0000030, - -.0047339, -.7415176, -.2578971, -.0362544, .0109512, - .0061198, -.0076054, -.0021857, .0003556, -.0001667, - .0000193, -.0000081, .0018034, .4329225, .4907430, - .1654909, -.0347585, .0171925, -.0043185, .0007127, - -.0001478, .0138844, .2484870, .6083247, -.0399880, - .2415370, .0028220, -.0003651, .0000742, .0393215, - -.4008501, -.2573282, 1.2011636, .0814267, -.0009850, - .0009497, .0004551, -.0009204, -.0000545, .0000409, - -.0000081, .0000040, -.0000010, .0000005, -.0016179, - -.3882385, -.2450315, .3229765, .6211588, -.2027213, - .4399591, .0382717, -.0049374, .0019065, -.0001964, - .0000809, -.0006550, -.2508932, -.3284640, -.0026462, - .6968628, .3946168, .0456965, -.0009084, .0003860, - -.0048541, -.1043918, -.2260613, .2544537, -.1315052, - .5692081, .3455787, .0857519, -.0115945, .1853961, - .1466151, -.6494591, -.5448679, .9474120, .6084230, - .0104448, -.0164162, -.0033139, .0017452, -.0002508, - .0001437, -.0000346, .0000195, .0005942, .2076598, - .1355469, -.1595406, -.4645107, .8342880, -.9826939, - 1.0841796, .0287858, -.0059307, .0004321, -.0001696, - .0003875, .1181715, .1662275, -.0351180, -.2878379, - -.6363817, .5336724, .7881967, .1169122, .0068190, - -.0992593, -.0778695, .3463486, .3694243, -.3135844, - -1.4101384, .2551998, 1.4783337, .0442524, -.0145965, - .0009991, -.0005337, .0001026, -.0000561, -.0001556, - -.1043629, -.0646260, .0821625, .2941388, -.0702979, - .7998145, -1.9981090, .9280226, .7294651, .0096390, - -.0022341, -.0059169, .0539525, .0370768, -.1719749, - -.2183128, .1910351, .7352500, -1.1296356, -.7084604, - 1.1710426, .5735763, .0082731, -.0018701, .0003172, - -.0001680, .0001003, .0373332, .0241938, -.0301668, - -.1030213, .0162568, -.3404168, .8579754, -.3513832, - -.6122229, .8727290, .3604510, .0020751, -.0211187, - -.0150525, .0689825, .0869743, -.0711191, -.3008970, - .5964934, .2770787, -.4941868, -.7237010, .9613819, - .3549266, -.0028951, .0014503, -.0007375, .0054285, - .0033974, -.0162704, -.0225073, .0216897, .0656491, - -.1612179, -.0569932, .1376932, .1795510, -.2353908, - -.2304471, .6599199, .4475546}, + .1364676, .0393215, -.0115945, .0068190, -.0059169, + .0020751, -.0007375, .8659139, -.4008501, .1853961, + -.0992593, .0539525, -.0211187, .0054285, -.0031134, + -.2573282, .1466151, -.0778695, .0370768, -.0150525, + .0033974, .0033671, 1.2011636, -.6494591, .3463486, + -.1719749, .0689825, -.0162704, -.0029063, .0814267, + -.5448679, .3694243, -.2183128, .0869743, -.0225073, + .0029562, -.0009850, .9474120, -.3135844, .1910351, + -.0711191, .0216897, -.0025009, .0009497, .6084230, + -1.4101384, .7352500, -.3008970, .0656491, -.0010589, + .0004551, .0104448, .2551998, -1.1296356, .5964934, + -.1612179, .0016598, -.0009204, -.0164162, 1.4783337, + -.7084604, .2770787, -.0569932, .0003613, -.0000545, + -.0033139, .0442524, 1.1710426, -.4941868, .1376932, + -.0002233, .0000409, .0017452, -.0145965, .5735763, + -.7237010, .1795510, .0000390, -.0000081, -.0002508, + .0009991, .0082731, .9613819, -.2353908, -.0000218, + .0000040, .0001437, -.0005337, -.0018701, .3549266, + -.2304471, .0000054, -.0000010, -.0000346, .0001026, + .0003172, -.0028951, .6599199, -.0000030, .0000005, + .0000195, -.0000561, -.0001680, .0014503, .4475546}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -8544,48 +3776,18 @@ static const std::map k00heavy{ 7.458310, 5.783785, 2.597180, 1.759335}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - .1364676, .8659139, -.0031134, .0033671, -.0029063, - .0029562, -.0025009, -.0010589, .0016598, .0003613, - -.0002233, .0000390, -.0000218, .0000054, -.0000030, - -.0047339, -.7415176, -.2578971, -.0362544, .0109512, - .0061198, -.0076054, -.0021857, .0003556, -.0001667, - .0000193, -.0000081, .0018034, .4329225, .4907430, - .1654909, -.0347585, .0171925, -.0043185, .0007127, - -.0001478, .0138844, .2484870, .6083247, -.0399880, - .2415370, .0028220, -.0003651, .0000742, .0393215, - -.4008501, -.2573282, 1.2011636, .0814267, -.0009850, - .0009497, .0004551, -.0009204, -.0000545, .0000409, - -.0000081, .0000040, -.0000010, .0000005, -.0016179, - -.3882385, -.2450315, .3229765, .6211588, -.2027213, - .4399591, .0382717, -.0049374, .0019065, -.0001964, - .0000809, -.0006550, -.2508932, -.3284640, -.0026462, - .6968628, .3946168, .0456965, -.0009084, .0003860, - -.0048541, -.1043918, -.2260613, .2544537, -.1315052, - .5692081, .3455787, .0857519, -.0115945, .1853961, - .1466151, -.6494591, -.5448679, .9474120, .6084230, - .0104448, -.0164162, -.0033139, .0017452, -.0002508, - .0001437, -.0000346, .0000195, .0005942, .2076598, - .1355469, -.1595406, -.4645107, .8342880, -.9826939, - 1.0841796, .0287858, -.0059307, .0004321, -.0001696, - .0003875, .1181715, .1662275, -.0351180, -.2878379, - -.6363817, .5336724, .7881967, .1169122, .0068190, - -.0992593, -.0778695, .3463486, .3694243, -.3135844, - -1.4101384, .2551998, 1.4783337, .0442524, -.0145965, - .0009991, -.0005337, .0001026, -.0000561, -.0001556, - -.1043629, -.0646260, .0821625, .2941388, -.0702979, - .7998145, -1.9981090, .9280226, .7294651, .0096390, - -.0022341, -.0059169, .0539525, .0370768, -.1719749, - -.2183128, .1910351, .7352500, -1.1296356, -.7084604, - 1.1710426, .5735763, .0082731, -.0018701, .0003172, - -.0001680, .0001003, .0373332, .0241938, -.0301668, - -.1030213, .0162568, -.3404168, .8579754, -.3513832, - -.6122229, .8727290, .3604510, .0020751, -.0211187, - -.0150525, .0689825, .0869743, -.0711191, -.3008970, - .5964934, .2770787, -.4941868, -.7237010, .9613819, - .3549266, -.0028951, .0014503, -.0007375, .0054285, - .0033974, -.0162704, -.0225073, .0216897, .0656491, - -.1612179, -.0569932, .1376932, .1795510, -.2353908, - -.2304471, .6599199, .4475546}, + -.0047339, -.0016179, .0005942, -.0001556, .0001003, + -.7415176, -.3882385, .2076598, -.1043629, .0373332, + -.2578971, -.2450315, .1355469, -.0646260, .0241938, + -.0362544, .3229765, -.1595406, .0821625, -.0301668, + .0109512, .6211588, -.4645107, .2941388, -.1030213, + .0061198, -.2027213, .8342880, -.0702979, .0162568, + -.0076054, .4399591, -.9826939, .7998145, -.3404168, + -.0021857, .0382717, 1.0841796, -1.9981090, .8579754, + .0003556, -.0049374, .0287858, .9280226, -.3513832, + -.0001667, .0019065, -.0059307, .7294651, -.6122229, + .0000193, -.0001964, .0004321, .0096390, .8727290, + -.0000081, .0000809, -.0001696, -.0022341, .3604510}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( @@ -8594,96 +3796,21 @@ static const std::map k00heavy{ 16.602324, 13.180192, 9.669792, 6.431985, 4.179803}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector{ - .1364676, .8659139, -.0031134, .0033671, -.0029063, - .0029562, -.0025009, -.0010589, .0016598, .0003613, - -.0002233, .0000390, -.0000218, .0000054, -.0000030, - -.0047339, -.7415176, -.2578971, -.0362544, .0109512, - .0061198, -.0076054, -.0021857, .0003556, -.0001667, - .0000193, -.0000081, .0018034, .4329225, .4907430, - .1654909, -.0347585, .0171925, -.0043185, .0007127, - -.0001478, .0138844, .2484870, .6083247, -.0399880, - .2415370, .0028220, -.0003651, .0000742, .0393215, - -.4008501, -.2573282, 1.2011636, .0814267, -.0009850, - .0009497, .0004551, -.0009204, -.0000545, .0000409, - -.0000081, .0000040, -.0000010, .0000005, -.0016179, - -.3882385, -.2450315, .3229765, .6211588, -.2027213, - .4399591, .0382717, -.0049374, .0019065, -.0001964, - .0000809, -.0006550, -.2508932, -.3284640, -.0026462, - .6968628, .3946168, .0456965, -.0009084, .0003860, - -.0048541, -.1043918, -.2260613, .2544537, -.1315052, - .5692081, .3455787, .0857519, -.0115945, .1853961, - .1466151, -.6494591, -.5448679, .9474120, .6084230, - .0104448, -.0164162, -.0033139, .0017452, -.0002508, - .0001437, -.0000346, .0000195, .0005942, .2076598, - .1355469, -.1595406, -.4645107, .8342880, -.9826939, - 1.0841796, .0287858, -.0059307, .0004321, -.0001696, - .0003875, .1181715, .1662275, -.0351180, -.2878379, - -.6363817, .5336724, .7881967, .1169122, .0068190, - -.0992593, -.0778695, .3463486, .3694243, -.3135844, - -1.4101384, .2551998, 1.4783337, .0442524, -.0145965, - .0009991, -.0005337, .0001026, -.0000561, -.0001556, - -.1043629, -.0646260, .0821625, .2941388, -.0702979, - .7998145, -1.9981090, .9280226, .7294651, .0096390, - -.0022341, -.0059169, .0539525, .0370768, -.1719749, - -.2183128, .1910351, .7352500, -1.1296356, -.7084604, - 1.1710426, .5735763, .0082731, -.0018701, .0003172, - -.0001680, .0001003, .0373332, .0241938, -.0301668, - -.1030213, .0162568, -.3404168, .8579754, -.3513832, - -.6122229, .8727290, .3604510, .0020751, -.0211187, - -.0150525, .0689825, .0869743, -.0711191, -.3008970, - .5964934, .2770787, -.4941868, -.7237010, .9613819, - .3549266, -.0028951, .0014503, -.0007375, .0054285, - .0033974, -.0162704, -.0225073, .0216897, .0656491, - -.1612179, -.0569932, .1376932, .1795510, -.2353908, - -.2304471, .6599199, .4475546}, + std::vector{.0018034, -.0006550, .0003875, .4329225, + -.2508932, .1181715, .4907430, -.3284640, + .1662275, .1654909, -.0026462, -.0351180, + -.0347585, .6968628, -.2878379, .0171925, + .3946168, -.6363817, -.0043185, .0456965, + .5336724, .0007127, -.0009084, .7881967, + -.0001478, .0003860, .1169122}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, std::vector{37.081617, 23.121378, 15.134123, 10.033310, 10.032716, 5.628460, 3.475147, 2.163825}, std::vector{4, 4, 4, 5, 4, 4, 4, 4}, - std::vector{ - .1364676, .8659139, -.0031134, .0033671, -.0029063, - .0029562, -.0025009, -.0010589, .0016598, .0003613, - -.0002233, .0000390, -.0000218, .0000054, -.0000030, - -.0047339, -.7415176, -.2578971, -.0362544, .0109512, - .0061198, -.0076054, -.0021857, .0003556, -.0001667, - .0000193, -.0000081, .0018034, .4329225, .4907430, - .1654909, -.0347585, .0171925, -.0043185, .0007127, - -.0001478, .0138844, .2484870, .6083247, -.0399880, - .2415370, .0028220, -.0003651, .0000742, .0393215, - -.4008501, -.2573282, 1.2011636, .0814267, -.0009850, - .0009497, .0004551, -.0009204, -.0000545, .0000409, - -.0000081, .0000040, -.0000010, .0000005, -.0016179, - -.3882385, -.2450315, .3229765, .6211588, -.2027213, - .4399591, .0382717, -.0049374, .0019065, -.0001964, - .0000809, -.0006550, -.2508932, -.3284640, -.0026462, - .6968628, .3946168, .0456965, -.0009084, .0003860, - -.0048541, -.1043918, -.2260613, .2544537, -.1315052, - .5692081, .3455787, .0857519, -.0115945, .1853961, - .1466151, -.6494591, -.5448679, .9474120, .6084230, - .0104448, -.0164162, -.0033139, .0017452, -.0002508, - .0001437, -.0000346, .0000195, .0005942, .2076598, - .1355469, -.1595406, -.4645107, .8342880, -.9826939, - 1.0841796, .0287858, -.0059307, .0004321, -.0001696, - .0003875, .1181715, .1662275, -.0351180, -.2878379, - -.6363817, .5336724, .7881967, .1169122, .0068190, - -.0992593, -.0778695, .3463486, .3694243, -.3135844, - -1.4101384, .2551998, 1.4783337, .0442524, -.0145965, - .0009991, -.0005337, .0001026, -.0000561, -.0001556, - -.1043629, -.0646260, .0821625, .2941388, -.0702979, - .7998145, -1.9981090, .9280226, .7294651, .0096390, - -.0022341, -.0059169, .0539525, .0370768, -.1719749, - -.2183128, .1910351, .7352500, -1.1296356, -.7084604, - 1.1710426, .5735763, .0082731, -.0018701, .0003172, - -.0001680, .0001003, .0373332, .0241938, -.0301668, - -.1030213, .0162568, -.3404168, .8579754, -.3513832, - -.6122229, .8727290, .3604510, .0020751, -.0211187, - -.0150525, .0689825, .0869743, -.0711191, -.3008970, - .5964934, .2770787, -.4941868, -.7237010, .9613819, - .3549266, -.0028951, .0014503, -.0007375, .0054285, - .0033974, -.0162704, -.0225073, .0216897, .0656491, - -.1612179, -.0569932, .1376932, .1795510, -.2353908, - -.2304471, .6599199, .4475546}, + std::vector{.0138844, -.0048541, .2484870, -.1043918, + .6083247, -.2260613, -.0399880, .2544537, + .2415370, -.1315052, .0028220, .5692081, + -.0003651, .3455787, .0000742, .0857519}, std::vector{7, 7}, std::vector{7, 7})})}}; diff --git a/include/integratorxx/atomic_densities/k99l_anion.cpp b/include/integratorxx/atomic_densities/k99l_anion.cpp index 8d6075a..7e17ce0 100644 --- a/include/integratorxx/atomic_densities/k99l_anion.cpp +++ b/include/integratorxx/atomic_densities/k99l_anion.cpp @@ -37,10 +37,10 @@ static const std::map k99l_anion{ 0.170515}, std::vector{1, 1, 1, 1, 1, 2, 1, 2, 1}, std::vector{ - 0.0013502, -0.0530207, -0.1534049, -0.8060139, -0.0043575, - 0.0002544, -0.0001533, 0.0001577, -0.0001454, 0.0001816, - -0.0043493, -0.0298684, -0.0112505, -0.2120289, 0.1374335, - 0.7291380, 0.1614524, 0.0987841}, + 0.0013502, 0.0001816, -0.0530207, -0.0043493, -0.1534049, + -0.0298684, -0.8060139, -0.0112505, -0.0043575, -0.2120289, + 0.0002544, 0.1374335, -0.0001533, 0.7291380, 0.0001577, + 0.1614524, -0.0001454, 0.0987841}, std::vector{1, 1}, std::vector{1, 1})})}, {4, SlaterTypeAtom(4, std::vector{})}, {5, @@ -60,25 +60,19 @@ static const std::map k99l_anion{ 0.230077}, std::vector{2, 1, 2, 1, 1, 2, 1, 1, 1}, std::vector{ - 0.0005772, 0.2253930, 0.1429940, 0.6591629, -0.0000833, - 0.0010341, 0.0003328, 0.0001253, 0.0000050, 0.0000408, - 0.0059618, -0.0527056, 0.2926410, 0.3761995, 0.3436074, - 0.1755626, 0.0120746, -0.0001176, 0.0135701, 0.0352836, - -0.2012845, -0.4143896, 0.0986559, 0.8873742, 0.3004764, - 0.0017500}, + 0.0005772, -0.0001176, 0.2253930, 0.0135701, 0.1429940, + 0.0352836, 0.6591629, -0.2012845, -0.0000833, -0.4143896, + 0.0010341, 0.0986559, 0.0003328, 0.8873742, 0.0001253, + 0.3004764, 0.0000050, 0.0017500}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, std::vector{12.230333, 5.660905, 2.245340, 1.755314, 1.007474, 0.593488, 0.353591, 0.230077}, std::vector{3, 2, 3, 2, 2, 2, 2, 2}, - std::vector{ - 0.0005772, 0.2253930, 0.1429940, 0.6591629, -0.0000833, - 0.0010341, 0.0003328, 0.0001253, 0.0000050, 0.0000408, - 0.0059618, -0.0527056, 0.2926410, 0.3761995, 0.3436074, - 0.1755626, 0.0120746, -0.0001176, 0.0135701, 0.0352836, - -0.2012845, -0.4143896, 0.0986559, 0.8873742, 0.3004764, - 0.0017500}, + std::vector{0.0000408, 0.0059618, -0.0527056, + 0.2926410, 0.3761995, 0.3436074, 0.1755626, + 0.0120746}, std::vector{2}, std::vector{0})})}, {6, SlaterTypeAtom( @@ -97,25 +91,19 @@ static const std::map k99l_anion{ 0.392560}, std::vector{2, 1, 2, 1, 1, 2, 1, 1, 1}, std::vector{ - -0.0005423, -0.2314477, -0.1507135, -0.6430904, -0.0022351, - -0.0014913, -0.0001203, -0.0003117, 0.0000043, 0.0000477, - 0.0062055, -0.0768275, 0.3788502, 0.3930492, 0.3014878, - 0.1173838, 0.0051184, -0.0001251, 0.0128461, 0.0309079, - -0.1919809, -0.3898360, 0.0663604, 0.7370742, 0.4387447, - 0.0022083}, + -0.0005423, -0.0001251, -0.2314477, 0.0128461, -0.1507135, + 0.0309079, -0.6430904, -0.1919809, -0.0022351, -0.3898360, + -0.0014913, 0.0663604, -0.0001203, 0.7370742, -0.0003117, + 0.4387447, 0.0000043, 0.0022083}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, std::vector{14.841621, 6.932628, 2.773007, 2.199863, 1.282317, 0.793656, 0.523330, 0.392560}, std::vector{3, 2, 3, 2, 2, 2, 2, 2}, - std::vector{ - -0.0005423, -0.2314477, -0.1507135, -0.6430904, -0.0022351, - -0.0014913, -0.0001203, -0.0003117, 0.0000043, 0.0000477, - 0.0062055, -0.0768275, 0.3788502, 0.3930492, 0.3014878, - 0.1173838, 0.0051184, -0.0001251, 0.0128461, 0.0309079, - -0.1919809, -0.3898360, 0.0663604, 0.7370742, 0.4387447, - 0.0022083}, + std::vector{0.0000477, 0.0062055, -0.0768275, + 0.3788502, 0.3930492, 0.3014878, 0.1173838, + 0.0051184}, std::vector{3}, std::vector{0})})}, {7, SlaterTypeAtom( @@ -134,25 +122,19 @@ static const std::map k99l_anion{ 0.432913}, std::vector{2, 1, 2, 1, 1, 2, 1, 1, 1}, std::vector{ - -0.0005078, -0.2080903, -0.1346853, -0.6711541, -0.0109793, - -0.0014067, -0.0001516, -0.0002992, 0.0000010, 0.0000491, - 0.0056587, -0.1054546, 0.4612442, 0.3948250, 0.2779229, - 0.0979146, 0.0022926, -0.0001243, 0.0148869, 0.0297488, - -0.1833422, -0.3856396, 0.1068689, 0.8429430, 0.2729199, - 0.0015565}, + -0.0005078, -0.0001243, -0.2080903, 0.0148869, -0.1346853, + 0.0297488, -0.6711541, -0.1833422, -0.0109793, -0.3856396, + -0.0014067, 0.1068689, -0.0001516, 0.8429430, -0.0002992, + 0.2729199, 0.0000010, 0.0015565}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, std::vector{17.323397, 8.244327, 3.261863, 2.599742, 1.481225, 0.888860, 0.570116, 0.432913}, std::vector{3, 2, 3, 2, 2, 2, 2, 2}, - std::vector{ - -0.0005078, -0.2080903, -0.1346853, -0.6711541, -0.0109793, - -0.0014067, -0.0001516, -0.0002992, 0.0000010, 0.0000491, - 0.0056587, -0.1054546, 0.4612442, 0.3948250, 0.2779229, - 0.0979146, 0.0022926, -0.0001243, 0.0148869, 0.0297488, - -0.1833422, -0.3856396, 0.1068689, 0.8429430, 0.2729199, - 0.0015565}, + std::vector{0.0000491, 0.0056587, -0.1054546, + 0.4612442, 0.3948250, 0.2779229, 0.0979146, + 0.0022926}, std::vector{3}, std::vector{1})})}, {8, SlaterTypeAtom( @@ -171,25 +153,19 @@ static const std::map k99l_anion{ 0.509457}, std::vector{2, 1, 2, 1, 1, 2, 1, 1, 1}, std::vector{ - -0.0004660, -0.1969044, -0.1272168, -0.6798388, -0.0195203, - -0.0016231, -0.0001018, -0.0003173, 0.0000043, 0.0000688, - 0.0043545, -0.0786626, 0.3879735, 0.3724017, 0.3025918, - 0.1405451, 0.0085623, -0.0001224, 0.0136299, 0.0260227, - -0.1631544, -0.3892215, 0.1399950, 0.8737968, 0.1945784, - 0.0012193}, + -0.0004660, -0.0001224, -0.1969044, 0.0136299, -0.1272168, + 0.0260227, -0.6798388, -0.1631544, -0.0195203, -0.3892215, + -0.0016231, 0.1399950, -0.0001018, 0.8737968, -0.0003173, + 0.1945784, 0.0000043, 0.0012193}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, std::vector{18.936558, 9.868234, 4.069436, 3.277663, 1.941449, 1.183916, 0.739250, 0.509457}, std::vector{3, 2, 3, 2, 2, 2, 2, 2}, - std::vector{ - -0.0004660, -0.1969044, -0.1272168, -0.6798388, -0.0195203, - -0.0016231, -0.0001018, -0.0003173, 0.0000043, 0.0000688, - 0.0043545, -0.0786626, 0.3879735, 0.3724017, 0.3025918, - 0.1405451, 0.0085623, -0.0001224, 0.0136299, 0.0260227, - -0.1631544, -0.3892215, 0.1399950, 0.8737968, 0.1945784, - 0.0012193}, + std::vector{0.0000688, 0.0043545, -0.0786626, + 0.3879735, 0.3724017, 0.3025918, 0.1405451, + 0.0085623}, std::vector{3}, std::vector{2})})}, {9, SlaterTypeAtom( @@ -208,25 +184,19 @@ static const std::map k99l_anion{ 0.601642}, std::vector{2, 1, 2, 1, 1, 2, 1, 1, 1}, std::vector{ - -0.0004533, -0.1771801, -0.1147043, -0.7054388, -0.0240787, - -0.0016901, -0.0002417, -0.0003235, 0.0000010, 0.0000591, - 0.0041123, -0.0953385, 0.4339485, 0.3711336, 0.2848333, - 0.1279481, 0.0077227, -0.0001162, 0.0165729, 0.0264193, - -0.1725638, -0.3974454, 0.1299886, 0.8655486, 0.2209765, - 0.0013423}, + -0.0004533, -0.0001162, -0.1771801, 0.0165729, -0.1147043, + 0.0264193, -0.7054388, -0.1725638, -0.0240787, -0.3974454, + -0.0016901, 0.1299886, -0.0002417, 0.8655486, -0.0003235, + 0.2209765, 0.0000010, 0.0013423}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, std::vector{21.725428, 11.133649, 4.578593, 3.691125, 2.175263, 1.339077, 0.854546, 0.601642}, std::vector{3, 2, 3, 2, 2, 2, 2, 2}, - std::vector{ - -0.0004533, -0.1771801, -0.1147043, -0.7054388, -0.0240787, - -0.0016901, -0.0002417, -0.0003235, 0.0000010, 0.0000591, - 0.0041123, -0.0953385, 0.4339485, 0.3711336, 0.2848333, - 0.1279481, 0.0077227, -0.0001162, 0.0165729, 0.0264193, - -0.1725638, -0.3974454, 0.1299886, 0.8655486, 0.2209765, - 0.0013423}, + std::vector{0.0000591, 0.0041123, -0.0953385, + 0.4339485, 0.3711336, 0.2848333, 0.1279481, + 0.0077227}, std::vector{3}, std::vector{3})})}, {10, SlaterTypeAtom(10, std::vector{})}, {11, @@ -248,31 +218,22 @@ static const std::map k99l_anion{ 0.278296, 0.163409}, std::vector{2, 1, 2, 1, 1, 2, 1, 1, 1, 2, 1}, std::vector{ - -0.0004508, -0.1704241, -0.1142421, -0.7205942, -0.0151250, - -0.0015844, -0.0010215, 0.0000259, -0.0000053, 0.0000069, - -0.0000052, 0.0000391, 0.0041805, -0.1404590, 0.5696933, - 0.4801164, 0.1530404, 0.0012768, 0.0000245, -0.0001007, - 0.0302092, 0.0363231, -0.2555745, -0.5003298, -0.0165269, - 1.3397395, 0.0035027, -0.0002299, 0.0002262, -0.0001631, - 0.0000113, -0.0027062, -0.0033864, 0.0233291, 0.0538025, - -0.0090077, -0.0732966, -0.3143869, 0.7793485, 0.2695675, - 0.1628299}, + -0.0004508, -0.0001007, 0.0000113, -0.1704241, 0.0302092, + -0.0027062, -0.1142421, 0.0363231, -0.0033864, -0.7205942, + -0.2555745, 0.0233291, -0.0151250, -0.5003298, 0.0538025, + -0.0015844, -0.0165269, -0.0090077, -0.0010215, 1.3397395, + -0.0732966, 0.0000259, 0.0035027, -0.3143869, -0.0000053, + -0.0002299, 0.7793485, 0.0000069, 0.0002262, 0.2695675, + -0.0000052, -0.0001631, 0.1628299}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{30.043629, 13.641469, 5.586447, 4.513905, 2.629663, 1.869157, 0.632847, 0.163409}, std::vector{3, 2, 3, 2, 2, 2, 2, 2}, - std::vector{ - -0.0004508, -0.1704241, -0.1142421, -0.7205942, -0.0151250, - -0.0015844, -0.0010215, 0.0000259, -0.0000053, 0.0000069, - -0.0000052, 0.0000391, 0.0041805, -0.1404590, 0.5696933, - 0.4801164, 0.1530404, 0.0012768, 0.0000245, -0.0001007, - 0.0302092, 0.0363231, -0.2555745, -0.5003298, -0.0165269, - 1.3397395, 0.0035027, -0.0002299, 0.0002262, -0.0001631, - 0.0000113, -0.0027062, -0.0033864, 0.0233291, 0.0538025, - -0.0090077, -0.0732966, -0.3143869, 0.7793485, 0.2695675, - 0.1628299}, + std::vector{0.0000391, 0.0041805, -0.1404590, + 0.5696933, 0.4801164, 0.1530404, 0.0012768, + 0.0000245}, std::vector{3}, std::vector{3})})}, {12, SlaterTypeAtom(12, std::vector{})}, {13, @@ -294,17 +255,13 @@ static const std::map k99l_anion{ 0.524197, 0.200917}, std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1, 1}, std::vector{ - -0.0005862, -0.2745534, -0.1936497, 0.3281195, -0.8498816, - 0.0026152, -0.0014977, 0.0003879, -0.0000525, 0.0000287, - -0.0000032, -0.0000463, -0.0044618, 0.1384590, 0.0994466, - 0.4739996, -0.2294286, 0.5686738, 0.0010362, -0.0000047, - 0.0000596, -0.0000031, -0.0001532, 0.0179503, 0.0252617, - 0.1929742, -0.5672029, 0.3768408, 0.7095238, 0.0306829, - -0.0008124, 0.0005450, -0.0000422, 0.0000070, 0.0006386, - -0.0202861, -0.0172449, -0.0580203, 0.0051942, -0.1354115, - 0.3306397, 0.4862200, 0.3060346, 0.0249529, 0.0000359, - 0.0004280, -0.0016231, -0.0113958, 0.1869008, 0.0277493, - 0.0122557, -0.9429818, 1.1632146, 0.2733734, 0.0024096}, + -0.0005862, -0.0001532, 0.0000359, -0.2745534, 0.0179503, + 0.0004280, -0.1936497, 0.0252617, -0.0016231, 0.3281195, + 0.1929742, -0.0113958, -0.8498816, -0.5672029, 0.1869008, + 0.0026152, 0.3768408, 0.0277493, -0.0014977, 0.7095238, + 0.0122557, 0.0003879, 0.0306829, -0.9429818, -0.0000525, + -0.0008124, 1.1632146, 0.0000287, 0.0005450, 0.2733734, + -0.0000032, -0.0000422, 0.0024096}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -313,17 +270,11 @@ static const std::map k99l_anion{ 0.590791, 0.334303, 0.200917}, std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2, 2}, std::vector{ - -0.0005862, -0.2745534, -0.1936497, 0.3281195, -0.8498816, - 0.0026152, -0.0014977, 0.0003879, -0.0000525, 0.0000287, - -0.0000032, -0.0000463, -0.0044618, 0.1384590, 0.0994466, - 0.4739996, -0.2294286, 0.5686738, 0.0010362, -0.0000047, - 0.0000596, -0.0000031, -0.0001532, 0.0179503, 0.0252617, - 0.1929742, -0.5672029, 0.3768408, 0.7095238, 0.0306829, - -0.0008124, 0.0005450, -0.0000422, 0.0000070, 0.0006386, - -0.0202861, -0.0172449, -0.0580203, 0.0051942, -0.1354115, - 0.3306397, 0.4862200, 0.3060346, 0.0249529, 0.0000359, - 0.0004280, -0.0016231, -0.0113958, 0.1869008, 0.0277493, - 0.0122557, -0.9429818, 1.1632146, 0.2733734, 0.0024096}, + -0.0000463, 0.0000070, -0.0044618, 0.0006386, 0.1384590, + -0.0202861, 0.0994466, -0.0172449, 0.4739996, -0.0580203, + -0.2294286, 0.0051942, 0.5686738, -0.1354115, 0.0010362, + 0.3306397, -0.0000047, 0.4862200, 0.0000596, 0.3060346, + -0.0000031, 0.0249529}, std::vector{3, 2}, std::vector{3, 0})})}, {14, SlaterTypeAtom( @@ -345,36 +296,29 @@ static const std::map k99l_anion{ 0.351588}, std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1, 1}, std::vector{ - -0.0005203, -0.2524369, -0.1770929, 0.3352238, -0.8924653, - 0.0030277, -0.0019611, 0.0006791, -0.0000922, 0.0000595, - -0.0000069, -0.0000505, -0.0041598, 0.1334780, 0.0858841, - 0.4492469, -0.1889698, 0.5666789, 0.0015587, -0.0002711, - 0.0001005, -0.0000326, -0.0001399, 0.0201415, 0.0259300, - 0.1782044, -0.5717747, 0.3405770, 0.7307786, 0.0494446, - -0.0006235, 0.0008560, -0.0000617, 0.0000094, 0.0007747, - -0.0258912, -0.0204900, -0.0733688, -0.0130529, -0.1668297, - 0.3874979, 0.4861129, 0.2499434, 0.0152949, 0.0000377, - 0.0018499, -0.0003553, 0.0002560, 0.2240457, 0.0840205, - 0.0130346, -1.1052918, 0.9374986, 0.5429274, 0.0040359}, + -0.0005203, -0.0001399, 0.0000377, -0.2524369, 0.0201415, + 0.0018499, -0.1770929, 0.0259300, -0.0003553, 0.3352238, + 0.1782044, 0.0002560, -0.8924653, -0.5717747, 0.2240457, + 0.0030277, 0.3405770, 0.0840205, -0.0019611, 0.7307786, + 0.0130346, 0.0006791, 0.0494446, -1.1052918, -0.0000922, + -0.0006235, 0.9374986, 0.0000595, 0.0008560, 0.5429274, + -0.0000069, -0.0000617, 0.0040359}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, - std::vector{37.700775, 16.610892, 9.943042, 8.449657, - 4.852901, 3.316241, 3.064639, 1.259502, - 0.787892, 0.501857, 0.351588}, + std::vector{ + 37.700775, + 16.610892, 9.943042, 8.449657, 4.852901, 3.316241, + 3.064639, 1.259502, + 0.787892, 0.501857, + 0.351588}, std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2, 2}, std::vector{ - -0.0005203, -0.2524369, -0.1770929, 0.3352238, -0.8924653, - 0.0030277, -0.0019611, 0.0006791, -0.0000922, 0.0000595, - -0.0000069, -0.0000505, -0.0041598, 0.1334780, 0.0858841, - 0.4492469, -0.1889698, 0.5666789, 0.0015587, -0.0002711, - 0.0001005, -0.0000326, -0.0001399, 0.0201415, 0.0259300, - 0.1782044, -0.5717747, 0.3405770, 0.7307786, 0.0494446, - -0.0006235, 0.0008560, -0.0000617, 0.0000094, 0.0007747, - -0.0258912, -0.0204900, -0.0733688, -0.0130529, -0.1668297, - 0.3874979, 0.4861129, 0.2499434, 0.0152949, 0.0000377, - 0.0018499, -0.0003553, 0.0002560, 0.2240457, 0.0840205, - 0.0130346, -1.1052918, 0.9374986, 0.5429274, 0.0040359}, + -0.0000505, 0.0000094, -0.0041598, 0.0007747, 0.1334780, + -0.0258912, 0.0858841, -0.0204900, 0.4492469, -0.0733688, + -0.1889698, -0.0130529, 0.5666789, -0.1668297, 0.0015587, + 0.3874979, -0.0002711, 0.4861129, 0.0001005, 0.2499434, + -0.0000326, 0.0152949}, std::vector{3, 3}, std::vector{3, 0})})}, {15, SlaterTypeAtom( @@ -395,17 +339,13 @@ static const std::map k99l_anion{ 0.392984}, std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1, 1}, std::vector{ - -0.0004062, -0.2376169, -0.1626515, 0.3146943, -0.9009474, - 0.0018557, -0.0018915, 0.0007658, -0.0000962, 0.0000631, - -0.0000062, -0.0000494, -0.0040312, 0.1317716, 0.0712995, - 0.5023535, -0.1722291, 0.5077528, 0.0018818, 0.0002122, - 0.0002116, -0.0000014, -0.0001141, 0.0252154, 0.0290864, - 0.1588878, -0.5703849, 0.3484053, 0.7156330, 0.0557135, - 0.0000245, 0.0008353, -0.0000317, 0.0000117, 0.0008909, - -0.0307934, -0.0227698, -0.0656931, 0.0316790, -0.2621823, - 0.3662968, 0.4974518, 0.2886559, 0.0210666, 0.0000350, - 0.0040189, 0.0014586, 0.0147221, 0.2302141, 0.1347913, - -0.0668189, -1.1875647, 1.0023276, 0.5477627, 0.0043351}, + -0.0004062, -0.0001141, 0.0000350, -0.2376169, 0.0252154, + 0.0040189, -0.1626515, 0.0290864, 0.0014586, 0.3146943, + 0.1588878, 0.0147221, -0.9009474, -0.5703849, 0.2302141, + 0.0018557, 0.3484053, 0.1347913, -0.0018915, 0.7156330, + -0.0668189, 0.0007658, 0.0557135, -1.1875647, -0.0000962, + 0.0000245, 1.0023276, 0.0000631, 0.0008353, 0.5477627, + -0.0000062, -0.0000317, 0.0043351}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -414,17 +354,11 @@ static const std::map k99l_anion{ 0.997613, 0.605218, 0.392984}, std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2, 2}, std::vector{ - -0.0004062, -0.2376169, -0.1626515, 0.3146943, -0.9009474, - 0.0018557, -0.0018915, 0.0007658, -0.0000962, 0.0000631, - -0.0000062, -0.0000494, -0.0040312, 0.1317716, 0.0712995, - 0.5023535, -0.1722291, 0.5077528, 0.0018818, 0.0002122, - 0.0002116, -0.0000014, -0.0001141, 0.0252154, 0.0290864, - 0.1588878, -0.5703849, 0.3484053, 0.7156330, 0.0557135, - 0.0000245, 0.0008353, -0.0000317, 0.0000117, 0.0008909, - -0.0307934, -0.0227698, -0.0656931, 0.0316790, -0.2621823, - 0.3662968, 0.4974518, 0.2886559, 0.0210666, 0.0000350, - 0.0040189, 0.0014586, 0.0147221, 0.2302141, 0.1347913, - -0.0668189, -1.1875647, 1.0023276, 0.5477627, 0.0043351}, + -0.0000494, 0.0000117, -0.0040312, 0.0008909, 0.1317716, + -0.0307934, 0.0712995, -0.0227698, 0.5023535, -0.0656931, + -0.1722291, 0.0316790, 0.5077528, -0.2621823, 0.0018818, + 0.3662968, 0.0002122, 0.4974518, 0.0002116, 0.2886559, + -0.0000014, 0.0210666}, std::vector{3, 3}, std::vector{3, 1})})}, {16, SlaterTypeAtom( @@ -445,17 +379,13 @@ static const std::map k99l_anion{ 0.464283}, std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1, 1}, std::vector{ - -0.0004058, -0.2315967, -0.1581716, 0.2896646, -0.8878870, - -0.0000242, -0.0007542, 0.0003471, -0.0000039, 0.0000188, - -0.0000007, -0.0000545, -0.0036483, 0.1263526, 0.0638382, - 0.5608588, -0.1521249, 0.4386121, 0.0020050, 0.0006668, - 0.0003443, 0.0000226, -0.0001090, 0.0315749, 0.0338849, - 0.1543413, -0.5744032, 0.5464703, 0.5390136, 0.0269750, - 0.0023661, 0.0002613, 0.0000458, 0.0000145, 0.0009063, - -0.0334683, -0.0242805, -0.0623559, 0.0883727, -0.3493597, - 0.3929020, 0.4980531, 0.2767924, 0.0193340, 0.0000369, - 0.0016898, -0.0006143, 0.0087481, 0.2140579, 0.1463124, - -0.2664403, -1.0871038, 0.9431339, 0.6835730, 0.0052762}, + -0.0004058, -0.0001090, 0.0000369, -0.2315967, 0.0315749, + 0.0016898, -0.1581716, 0.0338849, -0.0006143, 0.2896646, + 0.1543413, 0.0087481, -0.8878870, -0.5744032, 0.2140579, + -0.0000242, 0.5464703, 0.1463124, -0.0007542, 0.5390136, + -0.2664403, 0.0003471, 0.0269750, -1.0871038, -0.0000039, + 0.0023661, 0.9431339, 0.0000188, 0.0002613, 0.6835730, + -0.0000007, 0.0000458, 0.0052762}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -464,17 +394,11 @@ static const std::map k99l_anion{ 1.154252, 0.704989, 0.464283}, std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2, 2}, std::vector{ - -0.0004058, -0.2315967, -0.1581716, 0.2896646, -0.8878870, - -0.0000242, -0.0007542, 0.0003471, -0.0000039, 0.0000188, - -0.0000007, -0.0000545, -0.0036483, 0.1263526, 0.0638382, - 0.5608588, -0.1521249, 0.4386121, 0.0020050, 0.0006668, - 0.0003443, 0.0000226, -0.0001090, 0.0315749, 0.0338849, - 0.1543413, -0.5744032, 0.5464703, 0.5390136, 0.0269750, - 0.0023661, 0.0002613, 0.0000458, 0.0000145, 0.0009063, - -0.0334683, -0.0242805, -0.0623559, 0.0883727, -0.3493597, - 0.3929020, 0.4980531, 0.2767924, 0.0193340, 0.0000369, - 0.0016898, -0.0006143, 0.0087481, 0.2140579, 0.1463124, - -0.2664403, -1.0871038, 0.9431339, 0.6835730, 0.0052762}, + -0.0000545, 0.0000145, -0.0036483, 0.0009063, 0.1263526, + -0.0334683, 0.0638382, -0.0242805, 0.5608588, -0.0623559, + -0.1521249, 0.0883727, 0.4386121, -0.3493597, 0.0020050, + 0.3929020, 0.0006668, 0.4980531, 0.0003443, 0.2767924, + 0.0000226, 0.0193340}, std::vector{3, 3}, std::vector{3, 2})})}, {17, SlaterTypeAtom( @@ -495,17 +419,13 @@ static const std::map k99l_anion{ 0.548276}, std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1, 1}, std::vector{ - -0.0003374, -0.2263593, -0.1528670, 0.3063227, -0.9125854, - 0.0008836, -0.0015484, 0.0009407, -0.0001036, 0.0000673, - -0.0000051, -0.0000596, -0.0034904, 0.1197393, 0.0486058, - 0.5956616, -0.1792224, 0.4467387, 0.0008766, 0.0001823, - -0.0000258, 0.0000061, -0.0000959, 0.0297587, 0.0312668, - 0.1553444, -0.5781005, 0.7009737, 0.3956730, 0.0183368, - 0.0033983, 0.0002212, 0.0000582, 0.0000173, 0.0009464, - -0.0345178, -0.0219891, -0.0665949, 0.1632088, -0.4360400, - 0.4274225, 0.4897304, 0.2561310, 0.0169566, 0.0000349, - -0.0041815, -0.0055535, -0.0132051, 0.2216085, 0.1088838, - -0.3961622, -0.9564042, 0.9640923, 0.6906989, 0.0051699}, + -0.0003374, -0.0000959, 0.0000349, -0.2263593, 0.0297587, + -0.0041815, -0.1528670, 0.0312668, -0.0055535, 0.3063227, + 0.1553444, -0.0132051, -0.9125854, -0.5781005, 0.2216085, + 0.0008836, 0.7009737, 0.1088838, -0.0015484, 0.3956730, + -0.3961622, 0.0009407, 0.0183368, -0.9564042, -0.0001036, + 0.0033983, 0.9640923, 0.0000673, 0.0002212, 0.6906989, + -0.0000051, 0.0000582, 0.0051699}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -514,17 +434,11 @@ static const std::map k99l_anion{ 1.288075, 0.805822, 0.548276}, std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2, 2}, std::vector{ - -0.0003374, -0.2263593, -0.1528670, 0.3063227, -0.9125854, - 0.0008836, -0.0015484, 0.0009407, -0.0001036, 0.0000673, - -0.0000051, -0.0000596, -0.0034904, 0.1197393, 0.0486058, - 0.5956616, -0.1792224, 0.4467387, 0.0008766, 0.0001823, - -0.0000258, 0.0000061, -0.0000959, 0.0297587, 0.0312668, - 0.1553444, -0.5781005, 0.7009737, 0.3956730, 0.0183368, - 0.0033983, 0.0002212, 0.0000582, 0.0000173, 0.0009464, - -0.0345178, -0.0219891, -0.0665949, 0.1632088, -0.4360400, - 0.4274225, 0.4897304, 0.2561310, 0.0169566, 0.0000349, - -0.0041815, -0.0055535, -0.0132051, 0.2216085, 0.1088838, - -0.3961622, -0.9564042, 0.9640923, 0.6906989, 0.0051699}, + -0.0000596, 0.0000173, -0.0034904, 0.0009464, 0.1197393, + -0.0345178, 0.0486058, -0.0219891, 0.5956616, -0.0665949, + -0.1792224, 0.1632088, 0.4467387, -0.4360400, 0.0008766, + 0.4274225, 0.0001823, 0.4897304, -0.0000258, 0.2561310, + 0.0000061, 0.0169566}, std::vector{3, 3}, std::vector{3, 3})})}, {18, SlaterTypeAtom(18, std::vector{})}, {19, @@ -548,21 +462,17 @@ static const std::map k99l_anion{ 0.143670}, std::vector{1, 3, 1, 3, 2, 2, 1, 2, 1, 1, 2, 1, 1}, std::vector{ - -0.0018856, 0.0151693, 0.8145563, -0.0871817, -0.2673035, - -0.0999176, 0.5632550, -0.0062089, 0.0103345, -0.0004410, - -0.0001566, 0.0002021, 0.0000036, 0.0000984, 0.0030373, - -0.0674562, 0.0899587, -0.7690332, -0.2810664, 0.0036192, - -0.0070662, 0.0007138, -0.0000165, 0.0000032, 0.0015077, - -0.0090133, -0.1592138, 0.0959068, 1.2653769, 0.3342032, - -0.7131464, 0.0144756, -0.0195052, 0.0004432, 0.0000610, - -0.0000898, 0.0000035, 0.0000377, 0.0010852, -0.0119085, - 0.0672649, -0.2083988, -0.3423672, -0.1433941, 0.8844800, - 0.4245646, 0.0043768, 0.0001038, 0.0004624, -0.0029780, - -0.0511508, 0.0398755, 0.2452620, 0.7481786, -0.0941254, - -0.6296306, -0.8065928, -0.0137600, -0.0032022, 0.0042643, - 0.0000134, 0.0000382, -0.0002501, -0.0068196, 0.0067256, - 0.0223608, 0.1311444, 0.0014498, -0.0234439, -0.0836240, - -0.4636688, -0.4012869, 1.4037720, 0.1847155}, + -0.0018856, 0.0015077, 0.0004624, 0.0000382, 0.0151693, + -0.0090133, -0.0029780, -0.0002501, 0.8145563, -0.1592138, + -0.0511508, -0.0068196, -0.0871817, 0.0959068, 0.0398755, + 0.0067256, -0.2673035, 1.2653769, 0.2452620, 0.0223608, + -0.0999176, 0.3342032, 0.7481786, 0.1311444, 0.5632550, + -0.7131464, -0.0941254, 0.0014498, -0.0062089, 0.0144756, + -0.6296306, -0.0234439, 0.0103345, -0.0195052, -0.8065928, + -0.0836240, -0.0004410, 0.0004432, -0.0137600, -0.4636688, + -0.0001566, 0.0000610, -0.0032022, -0.4012869, 0.0002021, + -0.0000898, 0.0042643, 1.4037720, 0.0000036, 0.0000035, + 0.0000134, 0.1847155}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -571,21 +481,11 @@ static const std::map k99l_anion{ 1.542162, 0.604923, 0.143670}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, std::vector{ - -0.0018856, 0.0151693, 0.8145563, -0.0871817, -0.2673035, - -0.0999176, 0.5632550, -0.0062089, 0.0103345, -0.0004410, - -0.0001566, 0.0002021, 0.0000036, 0.0000984, 0.0030373, - -0.0674562, 0.0899587, -0.7690332, -0.2810664, 0.0036192, - -0.0070662, 0.0007138, -0.0000165, 0.0000032, 0.0015077, - -0.0090133, -0.1592138, 0.0959068, 1.2653769, 0.3342032, - -0.7131464, 0.0144756, -0.0195052, 0.0004432, 0.0000610, - -0.0000898, 0.0000035, 0.0000377, 0.0010852, -0.0119085, - 0.0672649, -0.2083988, -0.3423672, -0.1433941, 0.8844800, - 0.4245646, 0.0043768, 0.0001038, 0.0004624, -0.0029780, - -0.0511508, 0.0398755, 0.2452620, 0.7481786, -0.0941254, - -0.6296306, -0.8065928, -0.0137600, -0.0032022, 0.0042643, - 0.0000134, 0.0000382, -0.0002501, -0.0068196, 0.0067256, - 0.0223608, 0.1311444, 0.0014498, -0.0234439, -0.0836240, - -0.4636688, -0.4012869, 1.4037720, 0.1847155}, + 0.0000984, 0.0000377, 0.0030373, 0.0010852, -0.0674562, + -0.0119085, 0.0899587, 0.0672649, -0.7690332, -0.2083988, + -0.2810664, -0.3423672, 0.0036192, -0.1433941, -0.0070662, + 0.8844800, 0.0007138, 0.4245646, -0.0000165, 0.0043768, + 0.0000032, 0.0001038}, std::vector{3, 3}, std::vector{3, 3})})}, {20, SlaterTypeAtom(20, std::vector{})}, {21, @@ -609,23 +509,17 @@ static const std::map k99l_anion{ 0.179063}, std::vector{1, 3, 1, 3, 2, 2, 1, 2, 1, 1, 2, 1, 1}, std::vector{ - -0.0016163, 0.0130154, 0.8154310, -0.0802930, -0.2398332, - -0.0730315, 0.5159588, 0.0018106, -0.0027779, 0.0007526, - 0.0000753, -0.0000973, -0.0000028, 0.0000671, 0.0026514, - -0.1105802, -0.0094599, -0.5935204, -0.3183394, 0.0048396, - -0.0081039, 0.0001409, -0.0000088, 0.0000012, 0.0012426, - 0.0052912, 0.0309188, 0.1737675, 0.3041901, 0.3713852, - 0.2712025, 0.0803053, 0.0005065, 0.0014702, -0.0088182, - -0.1506719, 0.0736275, 1.2038901, 0.4034547, -0.7256294, - 0.0069953, -0.0061847, 0.0016055, 0.0001211, -0.0001598, - -0.0000027, 0.0000265, 0.0010130, -0.0133089, 0.0626505, - -0.2116607, -0.3701283, -0.3440426, 1.4111325, 0.0930428, - 0.0030858, 0.0000485, 0.0004637, -0.0030016, -0.0519367, - 0.0363948, 0.1831352, 0.7943552, -0.1890894, -0.9101058, - -0.4672033, 0.0151767, 0.0008749, -0.0012958, 0.0000341, - 0.0000642, -0.0004231, -0.0081523, 0.0064495, 0.0157322, - 0.1524469, -0.0185463, -0.1106486, 0.1229455, -0.5711140, - -0.4203956, 1.4141094, 0.1663090}, + -0.0016163, 0.0014702, 0.0004637, 0.0000642, 0.0130154, + -0.0088182, -0.0030016, -0.0004231, 0.8154310, -0.1506719, + -0.0519367, -0.0081523, -0.0802930, 0.0736275, 0.0363948, + 0.0064495, -0.2398332, 1.2038901, 0.1831352, 0.0157322, + -0.0730315, 0.4034547, 0.7943552, 0.1524469, 0.5159588, + -0.7256294, -0.1890894, -0.0185463, 0.0018106, 0.0069953, + -0.9101058, -0.1106486, -0.0027779, -0.0061847, -0.4672033, + 0.1229455, 0.0007526, 0.0016055, 0.0151767, -0.5711140, + 0.0000753, 0.0001211, 0.0008749, -0.4203956, -0.0000973, + -0.0001598, -0.0012958, 1.4141094, -0.0000028, -0.0000027, + 0.0000341, 0.1663090}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -634,23 +528,11 @@ static const std::map k99l_anion{ 1.549144, 0.663979, 0.179063}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, std::vector{ - -0.0016163, 0.0130154, 0.8154310, -0.0802930, -0.2398332, - -0.0730315, 0.5159588, 0.0018106, -0.0027779, 0.0007526, - 0.0000753, -0.0000973, -0.0000028, 0.0000671, 0.0026514, - -0.1105802, -0.0094599, -0.5935204, -0.3183394, 0.0048396, - -0.0081039, 0.0001409, -0.0000088, 0.0000012, 0.0012426, - 0.0052912, 0.0309188, 0.1737675, 0.3041901, 0.3713852, - 0.2712025, 0.0803053, 0.0005065, 0.0014702, -0.0088182, - -0.1506719, 0.0736275, 1.2038901, 0.4034547, -0.7256294, - 0.0069953, -0.0061847, 0.0016055, 0.0001211, -0.0001598, - -0.0000027, 0.0000265, 0.0010130, -0.0133089, 0.0626505, - -0.2116607, -0.3701283, -0.3440426, 1.4111325, 0.0930428, - 0.0030858, 0.0000485, 0.0004637, -0.0030016, -0.0519367, - 0.0363948, 0.1831352, 0.7943552, -0.1890894, -0.9101058, - -0.4672033, 0.0151767, 0.0008749, -0.0012958, 0.0000341, - 0.0000642, -0.0004231, -0.0081523, 0.0064495, 0.0157322, - 0.1524469, -0.0185463, -0.1106486, 0.1229455, -0.5711140, - -0.4203956, 1.4141094, 0.1663090}, + 0.0000671, 0.0000265, 0.0026514, 0.0010130, -0.1105802, + -0.0133089, -0.0094599, 0.0626505, -0.5935204, -0.2116607, + -0.3183394, -0.3701283, 0.0048396, -0.3440426, -0.0081039, + 1.4111325, 0.0001409, 0.0930428, -0.0000088, 0.0030858, + 0.0000012, 0.0000485}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -658,24 +540,9 @@ static const std::map k99l_anion{ 2.616004, 1.568423, 0.934889, 0.546028, 0.179063}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector{ - -0.0016163, 0.0130154, 0.8154310, -0.0802930, -0.2398332, - -0.0730315, 0.5159588, 0.0018106, -0.0027779, 0.0007526, - 0.0000753, -0.0000973, -0.0000028, 0.0000671, 0.0026514, - -0.1105802, -0.0094599, -0.5935204, -0.3183394, 0.0048396, - -0.0081039, 0.0001409, -0.0000088, 0.0000012, 0.0012426, - 0.0052912, 0.0309188, 0.1737675, 0.3041901, 0.3713852, - 0.2712025, 0.0803053, 0.0005065, 0.0014702, -0.0088182, - -0.1506719, 0.0736275, 1.2038901, 0.4034547, -0.7256294, - 0.0069953, -0.0061847, 0.0016055, 0.0001211, -0.0001598, - -0.0000027, 0.0000265, 0.0010130, -0.0133089, 0.0626505, - -0.2116607, -0.3701283, -0.3440426, 1.4111325, 0.0930428, - 0.0030858, 0.0000485, 0.0004637, -0.0030016, -0.0519367, - 0.0363948, 0.1831352, 0.7943552, -0.1890894, -0.9101058, - -0.4672033, 0.0151767, 0.0008749, -0.0012958, 0.0000341, - 0.0000642, -0.0004231, -0.0081523, 0.0064495, 0.0157322, - 0.1524469, -0.0185463, -0.1106486, 0.1229455, -0.5711140, - -0.4203956, 1.4141094, 0.1663090}, + std::vector{0.0012426, 0.0052912, 0.0309188, 0.1737675, + 0.3041901, 0.3713852, 0.2712025, 0.0803053, + 0.0005065}, std::vector{2}, std::vector{0})})}, {22, SlaterTypeAtom( @@ -698,23 +565,17 @@ static const std::map k99l_anion{ 0.178451}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, std::vector{ - 0.0025362, -0.0154181, -0.8403807, 0.0711103, 0.1304860, - -0.3228601, -0.0010891, 0.0014200, -0.0020869, 0.0005397, - 0.0000524, -0.0000675, -0.0000017, -0.0001807, -0.0028710, - 0.0963446, 0.0012375, 0.6014700, 0.3306640, -0.0063358, - 0.0099108, -0.0000473, 0.0000049, -0.0000030, 0.0012719, - 0.0057172, 0.0403062, 0.1974766, 0.3183531, 0.3551067, - 0.2379290, 0.0567391, 0.0001999, 0.0028037, -0.0128454, - -0.1622881, 0.0594676, 1.0769229, -0.5313497, 0.3323238, - 0.0113035, -0.0121618, 0.0031173, 0.0003056, -0.0003865, - -0.0000133, 0.0000824, 0.0012308, -0.0108845, 0.0613050, - -0.2136355, -0.3799511, -0.5104482, 1.6427784, 0.0210885, - 0.0005568, -0.0001902, 0.0010579, -0.0050051, -0.0591901, - 0.0329751, 0.1275466, -0.1253033, 0.8085384, -0.8876738, - -0.5006406, 0.0137533, 0.0007829, -0.0011254, 0.0000226, - 0.0001615, -0.0007656, -0.0090218, 0.0054373, 0.0078444, - -0.0117579, 0.1470180, -0.1168654, 0.0983001, -0.5034610, - -0.4297602, 1.4078860, 0.1611872}, + 0.0025362, 0.0028037, 0.0010579, 0.0001615, -0.0154181, + -0.0128454, -0.0050051, -0.0007656, -0.8403807, -0.1622881, + -0.0591901, -0.0090218, 0.0711103, 0.0594676, 0.0329751, + 0.0054373, 0.1304860, 1.0769229, 0.1275466, 0.0078444, + -0.3228601, -0.5313497, -0.1253033, -0.0117579, -0.0010891, + 0.3323238, 0.8085384, 0.1470180, 0.0014200, 0.0113035, + -0.8876738, -0.1168654, -0.0020869, -0.0121618, -0.5006406, + 0.0983001, 0.0005397, 0.0031173, 0.0137533, -0.5034610, + 0.0000524, 0.0003056, 0.0007829, -0.4297602, -0.0000675, + -0.0003865, -0.0011254, 1.4078860, -0.0000017, -0.0000133, + 0.0000226, 0.1611872}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -723,23 +584,11 @@ static const std::map k99l_anion{ 1.201431, 0.296940, 0.178451}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, std::vector{ - 0.0025362, -0.0154181, -0.8403807, 0.0711103, 0.1304860, - -0.3228601, -0.0010891, 0.0014200, -0.0020869, 0.0005397, - 0.0000524, -0.0000675, -0.0000017, -0.0001807, -0.0028710, - 0.0963446, 0.0012375, 0.6014700, 0.3306640, -0.0063358, - 0.0099108, -0.0000473, 0.0000049, -0.0000030, 0.0012719, - 0.0057172, 0.0403062, 0.1974766, 0.3183531, 0.3551067, - 0.2379290, 0.0567391, 0.0001999, 0.0028037, -0.0128454, - -0.1622881, 0.0594676, 1.0769229, -0.5313497, 0.3323238, - 0.0113035, -0.0121618, 0.0031173, 0.0003056, -0.0003865, - -0.0000133, 0.0000824, 0.0012308, -0.0108845, 0.0613050, - -0.2136355, -0.3799511, -0.5104482, 1.6427784, 0.0210885, - 0.0005568, -0.0001902, 0.0010579, -0.0050051, -0.0591901, - 0.0329751, 0.1275466, -0.1253033, 0.8085384, -0.8876738, - -0.5006406, 0.0137533, 0.0007829, -0.0011254, 0.0000226, - 0.0001615, -0.0007656, -0.0090218, 0.0054373, 0.0078444, - -0.0117579, 0.1470180, -0.1168654, 0.0983001, -0.5034610, - -0.4297602, 1.4078860, 0.1611872}, + -0.0001807, 0.0000824, -0.0028710, 0.0012308, 0.0963446, + -0.0108845, 0.0012375, 0.0613050, 0.6014700, -0.2136355, + 0.3306640, -0.3799511, -0.0063358, -0.5104482, 0.0099108, + 1.6427784, -0.0000473, 0.0210885, 0.0000049, 0.0005568, + -0.0000030, -0.0001902}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -747,24 +596,9 @@ static const std::map k99l_anion{ 2.849417, 1.773766, 1.098544, 0.670500, 0.178451}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector{ - 0.0025362, -0.0154181, -0.8403807, 0.0711103, 0.1304860, - -0.3228601, -0.0010891, 0.0014200, -0.0020869, 0.0005397, - 0.0000524, -0.0000675, -0.0000017, -0.0001807, -0.0028710, - 0.0963446, 0.0012375, 0.6014700, 0.3306640, -0.0063358, - 0.0099108, -0.0000473, 0.0000049, -0.0000030, 0.0012719, - 0.0057172, 0.0403062, 0.1974766, 0.3183531, 0.3551067, - 0.2379290, 0.0567391, 0.0001999, 0.0028037, -0.0128454, - -0.1622881, 0.0594676, 1.0769229, -0.5313497, 0.3323238, - 0.0113035, -0.0121618, 0.0031173, 0.0003056, -0.0003865, - -0.0000133, 0.0000824, 0.0012308, -0.0108845, 0.0613050, - -0.2136355, -0.3799511, -0.5104482, 1.6427784, 0.0210885, - 0.0005568, -0.0001902, 0.0010579, -0.0050051, -0.0591901, - 0.0329751, 0.1275466, -0.1253033, 0.8085384, -0.8876738, - -0.5006406, 0.0137533, 0.0007829, -0.0011254, 0.0000226, - 0.0001615, -0.0007656, -0.0090218, 0.0054373, 0.0078444, - -0.0117579, 0.1470180, -0.1168654, 0.0983001, -0.5034610, - -0.4297602, 1.4078860, 0.1611872}, + std::vector{0.0012719, 0.0057172, 0.0403062, 0.1974766, + 0.3183531, 0.3551067, 0.2379290, 0.0567391, + 0.0001999}, std::vector{3}, std::vector{0})})}, {23, SlaterTypeAtom( @@ -787,23 +621,17 @@ static const std::map k99l_anion{ 0.180793}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, std::vector{ - 0.0023893, -0.0144058, -0.8395719, 0.0688478, 0.1375056, - -0.3305081, 0.0011118, 0.0009023, -0.0013134, 0.0003736, - 0.0000385, -0.0000483, -0.0000018, 0.0002218, 0.0029367, - -0.1335673, -0.0589027, -0.5295888, -0.3113287, 0.0067561, - -0.0106945, 0.0000588, -0.0000059, 0.0000026, 0.0012751, - 0.0059302, 0.0517129, 0.2233057, 0.3384978, 0.3429347, - 0.2015450, 0.0379091, 0.0001053, 0.0026404, -0.0120557, - -0.1564619, 0.0529190, 1.0916335, -0.5671825, 0.3541262, - 0.0106635, -0.0108602, 0.0030206, 0.0002920, -0.0003638, - -0.0000145, 0.0001000, 0.0012659, -0.0139067, 0.0574579, - -0.2338441, -0.3639014, -0.5230709, 1.6573337, 0.0243782, - 0.0005206, -0.0000803, 0.0010204, -0.0048235, -0.0578244, - 0.0300052, 0.1314529, -0.1386110, 0.8291183, -0.8803316, - -0.5224418, 0.0235315, 0.0012842, -0.0017369, -0.0000050, - 0.0001552, -0.0007364, -0.0085395, 0.0046097, 0.0090042, - -0.0148109, 0.1422670, -0.1244574, 0.1052151, -0.4770818, - -0.4257615, 1.3910464, 0.1621316}, + 0.0023893, 0.0026404, 0.0010204, 0.0001552, -0.0144058, + -0.0120557, -0.0048235, -0.0007364, -0.8395719, -0.1564619, + -0.0578244, -0.0085395, 0.0688478, 0.0529190, 0.0300052, + 0.0046097, 0.1375056, 1.0916335, 0.1314529, 0.0090042, + -0.3305081, -0.5671825, -0.1386110, -0.0148109, 0.0011118, + 0.3541262, 0.8291183, 0.1422670, 0.0009023, 0.0106635, + -0.8803316, -0.1244574, -0.0013134, -0.0108602, -0.5224418, + 0.1052151, 0.0003736, 0.0030206, 0.0235315, -0.4770818, + 0.0000385, 0.0002920, 0.0012842, -0.4257615, -0.0000483, + -0.0003638, -0.0017369, 1.3910464, -0.0000018, -0.0000145, + -0.0000050, 0.1621316}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -812,23 +640,11 @@ static const std::map k99l_anion{ 1.337711, 0.383619, 0.180793}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, std::vector{ - 0.0023893, -0.0144058, -0.8395719, 0.0688478, 0.1375056, - -0.3305081, 0.0011118, 0.0009023, -0.0013134, 0.0003736, - 0.0000385, -0.0000483, -0.0000018, 0.0002218, 0.0029367, - -0.1335673, -0.0589027, -0.5295888, -0.3113287, 0.0067561, - -0.0106945, 0.0000588, -0.0000059, 0.0000026, 0.0012751, - 0.0059302, 0.0517129, 0.2233057, 0.3384978, 0.3429347, - 0.2015450, 0.0379091, 0.0001053, 0.0026404, -0.0120557, - -0.1564619, 0.0529190, 1.0916335, -0.5671825, 0.3541262, - 0.0106635, -0.0108602, 0.0030206, 0.0002920, -0.0003638, - -0.0000145, 0.0001000, 0.0012659, -0.0139067, 0.0574579, - -0.2338441, -0.3639014, -0.5230709, 1.6573337, 0.0243782, - 0.0005206, -0.0000803, 0.0010204, -0.0048235, -0.0578244, - 0.0300052, 0.1314529, -0.1386110, 0.8291183, -0.8803316, - -0.5224418, 0.0235315, 0.0012842, -0.0017369, -0.0000050, - 0.0001552, -0.0007364, -0.0085395, 0.0046097, 0.0090042, - -0.0148109, 0.1422670, -0.1244574, 0.1052151, -0.4770818, - -0.4257615, 1.3910464, 0.1621316}, + 0.0002218, 0.0001000, 0.0029367, 0.0012659, -0.1335673, + -0.0139067, -0.0589027, 0.0574579, -0.5295888, -0.2338441, + -0.3113287, -0.3639014, 0.0067561, -0.5230709, -0.0106945, + 1.6573337, 0.0000588, 0.0243782, -0.0000059, 0.0005206, + 0.0000026, -0.0000803}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -836,24 +652,9 @@ static const std::map k99l_anion{ 2.977741, 1.864561, 1.168592, 0.727885, 0.180793}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector{ - 0.0023893, -0.0144058, -0.8395719, 0.0688478, 0.1375056, - -0.3305081, 0.0011118, 0.0009023, -0.0013134, 0.0003736, - 0.0000385, -0.0000483, -0.0000018, 0.0002218, 0.0029367, - -0.1335673, -0.0589027, -0.5295888, -0.3113287, 0.0067561, - -0.0106945, 0.0000588, -0.0000059, 0.0000026, 0.0012751, - 0.0059302, 0.0517129, 0.2233057, 0.3384978, 0.3429347, - 0.2015450, 0.0379091, 0.0001053, 0.0026404, -0.0120557, - -0.1564619, 0.0529190, 1.0916335, -0.5671825, 0.3541262, - 0.0106635, -0.0108602, 0.0030206, 0.0002920, -0.0003638, - -0.0000145, 0.0001000, 0.0012659, -0.0139067, 0.0574579, - -0.2338441, -0.3639014, -0.5230709, 1.6573337, 0.0243782, - 0.0005206, -0.0000803, 0.0010204, -0.0048235, -0.0578244, - 0.0300052, 0.1314529, -0.1386110, 0.8291183, -0.8803316, - -0.5224418, 0.0235315, 0.0012842, -0.0017369, -0.0000050, - 0.0001552, -0.0007364, -0.0085395, 0.0046097, 0.0090042, - -0.0148109, 0.1422670, -0.1244574, 0.1052151, -0.4770818, - -0.4257615, 1.3910464, 0.1621316}, + std::vector{0.0012751, 0.0059302, 0.0517129, 0.2233057, + 0.3384978, 0.3429347, 0.2015450, 0.0379091, + 0.0001053}, std::vector{4}, std::vector{0})})}, {24, SlaterTypeAtom( @@ -875,23 +676,17 @@ static const std::map k99l_anion{ 0.296594, 0.182410}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, std::vector{ - 0.0022693, -0.0136270, -0.8411367, 0.0674976, 0.1387798, - -0.3300561, 0.0019854, 0.0008220, -0.0011009, 0.0002161, - 0.0000282, -0.0000351, -0.0000013, 0.0002672, 0.0029329, - -0.1590536, -0.1021738, -0.4606878, -0.3136037, 0.0081783, - -0.0127672, 0.0000571, -0.0000045, 0.0000014, 0.0013654, - 0.0061977, 0.0623358, 0.2438060, 0.3547136, 0.3327021, - 0.1708187, 0.0233789, 0.0000570, 0.0025148, -0.0114460, - -0.1534166, 0.0512647, 1.1326040, -0.5901103, 0.3346561, - 0.0096691, -0.0086485, 0.0016700, 0.0002018, -0.0002495, - -0.0000101, 0.0001133, 0.0012387, -0.0172807, 0.0510268, - -0.2360597, -0.3576656, -0.5557029, 1.6917057, 0.0219550, - 0.0004462, -0.0000064, 0.0010605, -0.0050188, -0.0566354, - 0.0245196, 0.1725794, -0.1329834, 0.8441142, -0.7922747, - -0.6332073, 0.0074514, 0.0008438, -0.0011308, -0.0000042, - 0.0001578, -0.0007501, -0.0080491, 0.0035125, 0.0151069, - -0.0133734, 0.1389464, -0.1084656, 0.0288549, -0.4012830, - -0.4289528, 1.3865670, 0.1603936}, + 0.0022693, 0.0025148, 0.0010605, 0.0001578, -0.0136270, + -0.0114460, -0.0050188, -0.0007501, -0.8411367, -0.1534166, + -0.0566354, -0.0080491, 0.0674976, 0.0512647, 0.0245196, + 0.0035125, 0.1387798, 1.1326040, 0.1725794, 0.0151069, + -0.3300561, -0.5901103, -0.1329834, -0.0133734, 0.0019854, + 0.3346561, 0.8441142, 0.1389464, 0.0008220, 0.0096691, + -0.7922747, -0.1084656, -0.0011009, -0.0086485, -0.6332073, + 0.0288549, 0.0002161, 0.0016700, 0.0074514, -0.4012830, + 0.0000282, 0.0002018, 0.0008438, -0.4289528, -0.0000351, + -0.0002495, -0.0011308, 1.3865670, -0.0000013, -0.0000101, + -0.0000042, 0.1603936}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -900,23 +695,11 @@ static const std::map k99l_anion{ 1.400075, 0.473342, 0.182410}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, std::vector{ - 0.0022693, -0.0136270, -0.8411367, 0.0674976, 0.1387798, - -0.3300561, 0.0019854, 0.0008220, -0.0011009, 0.0002161, - 0.0000282, -0.0000351, -0.0000013, 0.0002672, 0.0029329, - -0.1590536, -0.1021738, -0.4606878, -0.3136037, 0.0081783, - -0.0127672, 0.0000571, -0.0000045, 0.0000014, 0.0013654, - 0.0061977, 0.0623358, 0.2438060, 0.3547136, 0.3327021, - 0.1708187, 0.0233789, 0.0000570, 0.0025148, -0.0114460, - -0.1534166, 0.0512647, 1.1326040, -0.5901103, 0.3346561, - 0.0096691, -0.0086485, 0.0016700, 0.0002018, -0.0002495, - -0.0000101, 0.0001133, 0.0012387, -0.0172807, 0.0510268, - -0.2360597, -0.3576656, -0.5557029, 1.6917057, 0.0219550, - 0.0004462, -0.0000064, 0.0010605, -0.0050188, -0.0566354, - 0.0245196, 0.1725794, -0.1329834, 0.8441142, -0.7922747, - -0.6332073, 0.0074514, 0.0008438, -0.0011308, -0.0000042, - 0.0001578, -0.0007501, -0.0080491, 0.0035125, 0.0151069, - -0.0133734, 0.1389464, -0.1084656, 0.0288549, -0.4012830, - -0.4289528, 1.3865670, 0.1603936}, + 0.0002672, 0.0001133, 0.0029329, 0.0012387, -0.1590536, + -0.0172807, -0.1021738, 0.0510268, -0.4606878, -0.2360597, + -0.3136037, -0.3576656, 0.0081783, -0.5557029, -0.0127672, + 1.6917057, 0.0000571, 0.0219550, -0.0000045, 0.0004462, + 0.0000014, -0.0000064}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -924,24 +707,9 @@ static const std::map k99l_anion{ 3.106206, 1.942927, 1.224260, 0.767462, 0.182410}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector{ - 0.0022693, -0.0136270, -0.8411367, 0.0674976, 0.1387798, - -0.3300561, 0.0019854, 0.0008220, -0.0011009, 0.0002161, - 0.0000282, -0.0000351, -0.0000013, 0.0002672, 0.0029329, - -0.1590536, -0.1021738, -0.4606878, -0.3136037, 0.0081783, - -0.0127672, 0.0000571, -0.0000045, 0.0000014, 0.0013654, - 0.0061977, 0.0623358, 0.2438060, 0.3547136, 0.3327021, - 0.1708187, 0.0233789, 0.0000570, 0.0025148, -0.0114460, - -0.1534166, 0.0512647, 1.1326040, -0.5901103, 0.3346561, - 0.0096691, -0.0086485, 0.0016700, 0.0002018, -0.0002495, - -0.0000101, 0.0001133, 0.0012387, -0.0172807, 0.0510268, - -0.2360597, -0.3576656, -0.5557029, 1.6917057, 0.0219550, - 0.0004462, -0.0000064, 0.0010605, -0.0050188, -0.0566354, - 0.0245196, 0.1725794, -0.1329834, 0.8441142, -0.7922747, - -0.6332073, 0.0074514, 0.0008438, -0.0011308, -0.0000042, - 0.0001578, -0.0007501, -0.0080491, 0.0035125, 0.0151069, - -0.0133734, 0.1389464, -0.1084656, 0.0288549, -0.4012830, - -0.4289528, 1.3865670, 0.1603936}, + std::vector{0.0013654, 0.0061977, 0.0623358, 0.2438060, + 0.3547136, 0.3327021, 0.1708187, 0.0233789, + 0.0000570}, std::vector{5}, std::vector{0})})}, {25, SlaterTypeAtom( @@ -963,23 +731,17 @@ static const std::map k99l_anion{ 0.309012, 0.189340}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, std::vector{ - 0.0021852, -0.0129756, -0.8404647, 0.0655907, 0.1442246, - -0.3362495, 0.0042306, 0.0004766, -0.0006336, 0.0001352, - 0.0000160, -0.0000198, -0.0000007, 0.0003161, 0.0029734, - -0.1732351, -0.1255228, -0.4631670, -0.2747729, 0.0079666, - -0.0126882, 0.0000586, -0.0000075, 0.0000018, 0.0013878, - 0.0062469, 0.0734631, 0.2574239, 0.3561627, 0.3187309, - 0.1633221, 0.0243887, 0.0000603, 0.0023823, -0.0108415, - -0.1482076, 0.0462515, 1.1452386, -0.6213723, 0.3538115, - 0.0097765, -0.0087452, 0.0018265, 0.0001945, -0.0002392, - -0.0000098, 0.0001374, 0.0012831, -0.0194840, 0.0465182, - -0.2716405, -0.3262070, -0.5458110, 1.6827274, 0.0282639, - 0.0005931, 0.0000008, 0.0010296, -0.0048743, -0.0551836, - 0.0220359, 0.1777468, -0.1466705, 0.8580661, -0.7990482, - -0.6291384, 0.0079291, 0.0008665, -0.0011630, -0.0000015, - 0.0001587, -0.0007548, -0.0078539, 0.0029393, 0.0166110, - -0.0164642, 0.1384264, -0.1171210, 0.0495656, -0.4042321, - -0.4305054, 1.3831057, 0.1599965}, + 0.0021852, 0.0023823, 0.0010296, 0.0001587, -0.0129756, + -0.0108415, -0.0048743, -0.0007548, -0.8404647, -0.1482076, + -0.0551836, -0.0078539, 0.0655907, 0.0462515, 0.0220359, + 0.0029393, 0.1442246, 1.1452386, 0.1777468, 0.0166110, + -0.3362495, -0.6213723, -0.1466705, -0.0164642, 0.0042306, + 0.3538115, 0.8580661, 0.1384264, 0.0004766, 0.0097765, + -0.7990482, -0.1171210, -0.0006336, -0.0087452, -0.6291384, + 0.0495656, 0.0001352, 0.0018265, 0.0079291, -0.4042321, + 0.0000160, 0.0001945, 0.0008665, -0.4305054, -0.0000198, + -0.0002392, -0.0011630, 1.3831057, -0.0000007, -0.0000098, + -0.0000015, 0.1599965}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -988,23 +750,11 @@ static const std::map k99l_anion{ 1.562578, 0.565981, 0.189340}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, std::vector{ - 0.0021852, -0.0129756, -0.8404647, 0.0655907, 0.1442246, - -0.3362495, 0.0042306, 0.0004766, -0.0006336, 0.0001352, - 0.0000160, -0.0000198, -0.0000007, 0.0003161, 0.0029734, - -0.1732351, -0.1255228, -0.4631670, -0.2747729, 0.0079666, - -0.0126882, 0.0000586, -0.0000075, 0.0000018, 0.0013878, - 0.0062469, 0.0734631, 0.2574239, 0.3561627, 0.3187309, - 0.1633221, 0.0243887, 0.0000603, 0.0023823, -0.0108415, - -0.1482076, 0.0462515, 1.1452386, -0.6213723, 0.3538115, - 0.0097765, -0.0087452, 0.0018265, 0.0001945, -0.0002392, - -0.0000098, 0.0001374, 0.0012831, -0.0194840, 0.0465182, - -0.2716405, -0.3262070, -0.5458110, 1.6827274, 0.0282639, - 0.0005931, 0.0000008, 0.0010296, -0.0048743, -0.0551836, - 0.0220359, 0.1777468, -0.1466705, 0.8580661, -0.7990482, - -0.6291384, 0.0079291, 0.0008665, -0.0011630, -0.0000015, - 0.0001587, -0.0007548, -0.0078539, 0.0029393, 0.0166110, - -0.0164642, 0.1384264, -0.1171210, 0.0495656, -0.4042321, - -0.4305054, 1.3831057, 0.1599965}, + 0.0003161, 0.0001374, 0.0029734, 0.0012831, -0.1732351, + -0.0194840, -0.1255228, 0.0465182, -0.4631670, -0.2716405, + -0.2747729, -0.3262070, 0.0079666, -0.5458110, -0.0126882, + 1.6827274, 0.0000586, 0.0282639, -0.0000075, 0.0005931, + 0.0000018, 0.0000008}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -1012,24 +762,9 @@ static const std::map k99l_anion{ 3.241497, 2.019729, 1.263922, 0.791292, 0.189340}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector{ - 0.0021852, -0.0129756, -0.8404647, 0.0655907, 0.1442246, - -0.3362495, 0.0042306, 0.0004766, -0.0006336, 0.0001352, - 0.0000160, -0.0000198, -0.0000007, 0.0003161, 0.0029734, - -0.1732351, -0.1255228, -0.4631670, -0.2747729, 0.0079666, - -0.0126882, 0.0000586, -0.0000075, 0.0000018, 0.0013878, - 0.0062469, 0.0734631, 0.2574239, 0.3561627, 0.3187309, - 0.1633221, 0.0243887, 0.0000603, 0.0023823, -0.0108415, - -0.1482076, 0.0462515, 1.1452386, -0.6213723, 0.3538115, - 0.0097765, -0.0087452, 0.0018265, 0.0001945, -0.0002392, - -0.0000098, 0.0001374, 0.0012831, -0.0194840, 0.0465182, - -0.2716405, -0.3262070, -0.5458110, 1.6827274, 0.0282639, - 0.0005931, 0.0000008, 0.0010296, -0.0048743, -0.0551836, - 0.0220359, 0.1777468, -0.1466705, 0.8580661, -0.7990482, - -0.6291384, 0.0079291, 0.0008665, -0.0011630, -0.0000015, - 0.0001587, -0.0007548, -0.0078539, 0.0029393, 0.0166110, - -0.0164642, 0.1384264, -0.1171210, 0.0495656, -0.4042321, - -0.4305054, 1.3831057, 0.1599965}, + std::vector{0.0013878, 0.0062469, 0.0734631, 0.2574239, + 0.3561627, 0.3187309, 0.1633221, 0.0243887, + 0.0000603}, std::vector{5}, std::vector{1})})}, {26, SlaterTypeAtom( @@ -1051,23 +786,17 @@ static const std::map k99l_anion{ 0.317716, 0.194221}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, std::vector{ - 0.0020808, -0.0122937, -0.8425080, 0.0643160, 0.1442801, - -0.3340886, 0.0048405, 0.0003360, -0.0004300, 0.0000744, - 0.0000094, -0.0000116, -0.0000004, 0.0003272, 0.0029407, - -0.2008667, -0.1663875, -0.4400364, -0.2318938, 0.0082595, - -0.0132899, 0.0000526, -0.0000084, 0.0000015, 0.0013969, - 0.0062623, 0.0846688, 0.2711343, 0.3568111, 0.3052414, - 0.1540352, 0.0232419, 0.0000582, 0.0022667, -0.0102322, - -0.1455793, 0.0459403, 1.1801846, -0.6409644, 0.3361873, - 0.0087937, -0.0072711, 0.0012345, 0.0001299, -0.0001597, - -0.0000062, 0.0001317, 0.0012041, -0.0243557, 0.0393168, - -0.3173177, -0.2751673, -0.5339280, 1.6666809, 0.0365913, - 0.0007781, 0.0000004, 0.0010649, -0.0050139, -0.0539250, - 0.0174006, 0.2163860, -0.1430997, 0.8668394, -0.7345330, - -0.7176191, -0.0011431, 0.0005083, -0.0006988, 0.0000081, - 0.0001649, -0.0007803, -0.0075731, 0.0020915, 0.0224245, - -0.0157770, 0.1375414, -0.1071365, 0.0166856, -0.3757249, - -0.4361850, 1.3853983, 0.1576999}, + 0.0020808, 0.0022667, 0.0010649, 0.0001649, -0.0122937, + -0.0102322, -0.0050139, -0.0007803, -0.8425080, -0.1455793, + -0.0539250, -0.0075731, 0.0643160, 0.0459403, 0.0174006, + 0.0020915, 0.1442801, 1.1801846, 0.2163860, 0.0224245, + -0.3340886, -0.6409644, -0.1430997, -0.0157770, 0.0048405, + 0.3361873, 0.8668394, 0.1375414, 0.0003360, 0.0087937, + -0.7345330, -0.1071365, -0.0004300, -0.0072711, -0.7176191, + 0.0166856, 0.0000744, 0.0012345, -0.0011431, -0.3757249, + 0.0000094, 0.0001299, 0.0005083, -0.4361850, -0.0000116, + -0.0001597, -0.0006988, 1.3853983, -0.0000004, -0.0000062, + 0.0000081, 0.1576999}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1076,23 +805,11 @@ static const std::map k99l_anion{ 1.738636, 0.651020, 0.194221}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, std::vector{ - 0.0020808, -0.0122937, -0.8425080, 0.0643160, 0.1442801, - -0.3340886, 0.0048405, 0.0003360, -0.0004300, 0.0000744, - 0.0000094, -0.0000116, -0.0000004, 0.0003272, 0.0029407, - -0.2008667, -0.1663875, -0.4400364, -0.2318938, 0.0082595, - -0.0132899, 0.0000526, -0.0000084, 0.0000015, 0.0013969, - 0.0062623, 0.0846688, 0.2711343, 0.3568111, 0.3052414, - 0.1540352, 0.0232419, 0.0000582, 0.0022667, -0.0102322, - -0.1455793, 0.0459403, 1.1801846, -0.6409644, 0.3361873, - 0.0087937, -0.0072711, 0.0012345, 0.0001299, -0.0001597, - -0.0000062, 0.0001317, 0.0012041, -0.0243557, 0.0393168, - -0.3173177, -0.2751673, -0.5339280, 1.6666809, 0.0365913, - 0.0007781, 0.0000004, 0.0010649, -0.0050139, -0.0539250, - 0.0174006, 0.2163860, -0.1430997, 0.8668394, -0.7345330, - -0.7176191, -0.0011431, 0.0005083, -0.0006988, 0.0000081, - 0.0001649, -0.0007803, -0.0075731, 0.0020915, 0.0224245, - -0.0157770, 0.1375414, -0.1071365, 0.0166856, -0.3757249, - -0.4361850, 1.3853983, 0.1576999}, + 0.0003272, 0.0001317, 0.0029407, 0.0012041, -0.2008667, + -0.0243557, -0.1663875, 0.0393168, -0.4400364, -0.3173177, + -0.2318938, -0.2751673, 0.0082595, -0.5339280, -0.0132899, + 1.6666809, 0.0000526, 0.0365913, -0.0000084, 0.0007781, + 0.0000015, 0.0000004}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -1100,24 +817,9 @@ static const std::map k99l_anion{ 3.366204, 2.098778, 1.315008, 0.824717, 0.194221}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector{ - 0.0020808, -0.0122937, -0.8425080, 0.0643160, 0.1442801, - -0.3340886, 0.0048405, 0.0003360, -0.0004300, 0.0000744, - 0.0000094, -0.0000116, -0.0000004, 0.0003272, 0.0029407, - -0.2008667, -0.1663875, -0.4400364, -0.2318938, 0.0082595, - -0.0132899, 0.0000526, -0.0000084, 0.0000015, 0.0013969, - 0.0062623, 0.0846688, 0.2711343, 0.3568111, 0.3052414, - 0.1540352, 0.0232419, 0.0000582, 0.0022667, -0.0102322, - -0.1455793, 0.0459403, 1.1801846, -0.6409644, 0.3361873, - 0.0087937, -0.0072711, 0.0012345, 0.0001299, -0.0001597, - -0.0000062, 0.0001317, 0.0012041, -0.0243557, 0.0393168, - -0.3173177, -0.2751673, -0.5339280, 1.6666809, 0.0365913, - 0.0007781, 0.0000004, 0.0010649, -0.0050139, -0.0539250, - 0.0174006, 0.2163860, -0.1430997, 0.8668394, -0.7345330, - -0.7176191, -0.0011431, 0.0005083, -0.0006988, 0.0000081, - 0.0001649, -0.0007803, -0.0075731, 0.0020915, 0.0224245, - -0.0157770, 0.1375414, -0.1071365, 0.0166856, -0.3757249, - -0.4361850, 1.3853983, 0.1576999}, + std::vector{0.0013969, 0.0062623, 0.0846688, 0.2711343, + 0.3568111, 0.3052414, 0.1540352, 0.0232419, + 0.0000582}, std::vector{5}, std::vector{2})})}, {27, SlaterTypeAtom( @@ -1140,23 +842,17 @@ static const std::map k99l_anion{ 0.198540}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, std::vector{ - 0.0020523, -0.0118902, -0.8430505, 0.0639260, 0.1458467, - -0.3349229, 0.0050553, 0.0003082, -0.0003863, 0.0000404, - 0.0000031, -0.0000044, 0.0000001, 0.0003695, 0.0028970, - -0.1807020, -0.1445929, -0.4880568, -0.2231426, 0.0082193, - -0.0134304, 0.0000714, -0.0000136, 0.0000018, 0.0014348, - 0.0062919, 0.0951075, 0.2817124, 0.3561907, 0.2958872, - 0.1462523, 0.0209828, 0.0000471, 0.0021337, -0.0095766, - -0.1427437, 0.0467414, 1.2176181, -0.6597339, 0.3143338, - 0.0078485, -0.0061489, 0.0007070, 0.0000646, -0.0000812, - -0.0000019, 0.0001621, 0.0012756, -0.0209455, 0.0393582, - -0.3234830, -0.2817259, -0.5216942, 1.6521114, 0.0466046, - 0.0009828, 0.0000134, 0.0010735, -0.0050393, -0.0522809, - 0.0135842, 0.2578680, -0.1297285, 0.8847775, -0.6387890, - -0.8508921, -0.0142082, -0.0004534, 0.0005051, 0.0000421, - 0.0001676, -0.0007909, -0.0072314, 0.0013471, 0.0285847, - -0.0136158, 0.1376758, -0.0919661, -0.0249661, -0.3472814, - -0.4315754, 1.3746625, 0.1611951}, + 0.0020523, 0.0021337, 0.0010735, 0.0001676, -0.0118902, + -0.0095766, -0.0050393, -0.0007909, -0.8430505, -0.1427437, + -0.0522809, -0.0072314, 0.0639260, 0.0467414, 0.0135842, + 0.0013471, 0.1458467, 1.2176181, 0.2578680, 0.0285847, + -0.3349229, -0.6597339, -0.1297285, -0.0136158, 0.0050553, + 0.3143338, 0.8847775, 0.1376758, 0.0003082, 0.0078485, + -0.6387890, -0.0919661, -0.0003863, -0.0061489, -0.8508921, + -0.0249661, 0.0000404, 0.0007070, -0.0142082, -0.3472814, + 0.0000031, 0.0000646, -0.0004534, -0.4315754, -0.0000044, + -0.0000812, 0.0005051, 1.3746625, 0.0000001, -0.0000019, + 0.0000421, 0.1611951}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1165,23 +861,11 @@ static const std::map k99l_anion{ 1.908317, 0.759136, 0.198540}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, std::vector{ - 0.0020523, -0.0118902, -0.8430505, 0.0639260, 0.1458467, - -0.3349229, 0.0050553, 0.0003082, -0.0003863, 0.0000404, - 0.0000031, -0.0000044, 0.0000001, 0.0003695, 0.0028970, - -0.1807020, -0.1445929, -0.4880568, -0.2231426, 0.0082193, - -0.0134304, 0.0000714, -0.0000136, 0.0000018, 0.0014348, - 0.0062919, 0.0951075, 0.2817124, 0.3561907, 0.2958872, - 0.1462523, 0.0209828, 0.0000471, 0.0021337, -0.0095766, - -0.1427437, 0.0467414, 1.2176181, -0.6597339, 0.3143338, - 0.0078485, -0.0061489, 0.0007070, 0.0000646, -0.0000812, - -0.0000019, 0.0001621, 0.0012756, -0.0209455, 0.0393582, - -0.3234830, -0.2817259, -0.5216942, 1.6521114, 0.0466046, - 0.0009828, 0.0000134, 0.0010735, -0.0050393, -0.0522809, - 0.0135842, 0.2578680, -0.1297285, 0.8847775, -0.6387890, - -0.8508921, -0.0142082, -0.0004534, 0.0005051, 0.0000421, - 0.0001676, -0.0007909, -0.0072314, 0.0013471, 0.0285847, - -0.0136158, 0.1376758, -0.0919661, -0.0249661, -0.3472814, - -0.4315754, 1.3746625, 0.1611951}, + 0.0003695, 0.0001621, 0.0028970, 0.0012756, -0.1807020, + -0.0209455, -0.1445929, 0.0393582, -0.4880568, -0.3234830, + -0.2231426, -0.2817259, 0.0082193, -0.5216942, -0.0134304, + 1.6521114, 0.0000714, 0.0466046, -0.0000136, 0.0009828, + 0.0000018, 0.0000134}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -1189,24 +873,9 @@ static const std::map k99l_anion{ 3.497383, 2.178992, 1.360938, 0.850361, 0.198540}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector{ - 0.0020523, -0.0118902, -0.8430505, 0.0639260, 0.1458467, - -0.3349229, 0.0050553, 0.0003082, -0.0003863, 0.0000404, - 0.0000031, -0.0000044, 0.0000001, 0.0003695, 0.0028970, - -0.1807020, -0.1445929, -0.4880568, -0.2231426, 0.0082193, - -0.0134304, 0.0000714, -0.0000136, 0.0000018, 0.0014348, - 0.0062919, 0.0951075, 0.2817124, 0.3561907, 0.2958872, - 0.1462523, 0.0209828, 0.0000471, 0.0021337, -0.0095766, - -0.1427437, 0.0467414, 1.2176181, -0.6597339, 0.3143338, - 0.0078485, -0.0061489, 0.0007070, 0.0000646, -0.0000812, - -0.0000019, 0.0001621, 0.0012756, -0.0209455, 0.0393582, - -0.3234830, -0.2817259, -0.5216942, 1.6521114, 0.0466046, - 0.0009828, 0.0000134, 0.0010735, -0.0050393, -0.0522809, - 0.0135842, 0.2578680, -0.1297285, 0.8847775, -0.6387890, - -0.8508921, -0.0142082, -0.0004534, 0.0005051, 0.0000421, - 0.0001676, -0.0007909, -0.0072314, 0.0013471, 0.0285847, - -0.0136158, 0.1376758, -0.0919661, -0.0249661, -0.3472814, - -0.4315754, 1.3746625, 0.1611951}, + std::vector{0.0014348, 0.0062919, 0.0951075, 0.2817124, + 0.3561907, 0.2958872, 0.1462523, 0.0209828, + 0.0000471}, std::vector{5}, std::vector{3})})}, {28, SlaterTypeAtom( @@ -1229,23 +898,17 @@ static const std::map k99l_anion{ 0.202453}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, std::vector{ - 0.0017981, -0.0109793, -0.8437800, 0.0624210, 0.1479364, - -0.3361237, 0.0060950, 0.0001003, -0.0001061, 0.0000101, - -0.0000002, -0.0000001, 0.0000002, 0.0004196, 0.0029000, - -0.1509101, -0.1091593, -0.5430088, -0.2295189, 0.0078118, - -0.0133892, 0.0001131, -0.0000263, 0.0000020, 0.0014816, - 0.0063271, 0.1052036, 0.2915272, 0.3538071, 0.2847968, - 0.1405086, 0.0209595, 0.0000489, 0.0019329, -0.0090443, - -0.1386381, 0.0439034, 1.2322485, -0.6822763, 0.3213458, - 0.0073415, -0.0053866, 0.0006197, 0.0000573, -0.0000712, - -0.0000019, 0.0002154, 0.0014428, -0.0185258, 0.0361878, - -0.3001871, -0.3188535, -0.4237643, 1.5100711, 0.1104014, - 0.0019398, 0.0000268, -0.0010108, 0.0049382, 0.0506818, - -0.0112288, -0.2704584, 0.1359915, -0.8927781, 0.6203752, - 0.8766474, 0.0154787, 0.0005438, -0.0006173, -0.0000437, - 0.0001617, -0.0007940, -0.0069246, 0.0007890, 0.0306498, - -0.0151180, 0.1347255, -0.0933801, -0.0252236, -0.3352612, - -0.4209068, 1.3553314, 0.1672362}, + 0.0017981, 0.0019329, -0.0010108, 0.0001617, -0.0109793, + -0.0090443, 0.0049382, -0.0007940, -0.8437800, -0.1386381, + 0.0506818, -0.0069246, 0.0624210, 0.0439034, -0.0112288, + 0.0007890, 0.1479364, 1.2322485, -0.2704584, 0.0306498, + -0.3361237, -0.6822763, 0.1359915, -0.0151180, 0.0060950, + 0.3213458, -0.8927781, 0.1347255, 0.0001003, 0.0073415, + 0.6203752, -0.0933801, -0.0001061, -0.0053866, 0.8766474, + -0.0252236, 0.0000101, 0.0006197, 0.0154787, -0.3352612, + -0.0000002, 0.0000573, 0.0005438, -0.4209068, -0.0000001, + -0.0000712, -0.0006173, 1.3553314, 0.0000002, -0.0000019, + -0.0000437, 0.1672362}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1254,23 +917,11 @@ static const std::map k99l_anion{ 2.298962, 0.965531, 0.202453}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, std::vector{ - 0.0017981, -0.0109793, -0.8437800, 0.0624210, 0.1479364, - -0.3361237, 0.0060950, 0.0001003, -0.0001061, 0.0000101, - -0.0000002, -0.0000001, 0.0000002, 0.0004196, 0.0029000, - -0.1509101, -0.1091593, -0.5430088, -0.2295189, 0.0078118, - -0.0133892, 0.0001131, -0.0000263, 0.0000020, 0.0014816, - 0.0063271, 0.1052036, 0.2915272, 0.3538071, 0.2847968, - 0.1405086, 0.0209595, 0.0000489, 0.0019329, -0.0090443, - -0.1386381, 0.0439034, 1.2322485, -0.6822763, 0.3213458, - 0.0073415, -0.0053866, 0.0006197, 0.0000573, -0.0000712, - -0.0000019, 0.0002154, 0.0014428, -0.0185258, 0.0361878, - -0.3001871, -0.3188535, -0.4237643, 1.5100711, 0.1104014, - 0.0019398, 0.0000268, -0.0010108, 0.0049382, 0.0506818, - -0.0112288, -0.2704584, 0.1359915, -0.8927781, 0.6203752, - 0.8766474, 0.0154787, 0.0005438, -0.0006173, -0.0000437, - 0.0001617, -0.0007940, -0.0069246, 0.0007890, 0.0306498, - -0.0151180, 0.1347255, -0.0933801, -0.0252236, -0.3352612, - -0.4209068, 1.3553314, 0.1672362}, + 0.0004196, 0.0002154, 0.0029000, 0.0014428, -0.1509101, + -0.0185258, -0.1091593, 0.0361878, -0.5430088, -0.3001871, + -0.2295189, -0.3188535, 0.0078118, -0.4237643, -0.0133892, + 1.5100711, 0.0001131, 0.1104014, -0.0000263, 0.0019398, + 0.0000020, 0.0000268}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -1278,24 +929,9 @@ static const std::map k99l_anion{ 3.624230, 2.264710, 1.420470, 0.891079, 0.202453}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector{ - 0.0017981, -0.0109793, -0.8437800, 0.0624210, 0.1479364, - -0.3361237, 0.0060950, 0.0001003, -0.0001061, 0.0000101, - -0.0000002, -0.0000001, 0.0000002, 0.0004196, 0.0029000, - -0.1509101, -0.1091593, -0.5430088, -0.2295189, 0.0078118, - -0.0133892, 0.0001131, -0.0000263, 0.0000020, 0.0014816, - 0.0063271, 0.1052036, 0.2915272, 0.3538071, 0.2847968, - 0.1405086, 0.0209595, 0.0000489, 0.0019329, -0.0090443, - -0.1386381, 0.0439034, 1.2322485, -0.6822763, 0.3213458, - 0.0073415, -0.0053866, 0.0006197, 0.0000573, -0.0000712, - -0.0000019, 0.0002154, 0.0014428, -0.0185258, 0.0361878, - -0.3001871, -0.3188535, -0.4237643, 1.5100711, 0.1104014, - 0.0019398, 0.0000268, -0.0010108, 0.0049382, 0.0506818, - -0.0112288, -0.2704584, 0.1359915, -0.8927781, 0.6203752, - 0.8766474, 0.0154787, 0.0005438, -0.0006173, -0.0000437, - 0.0001617, -0.0007940, -0.0069246, 0.0007890, 0.0306498, - -0.0151180, 0.1347255, -0.0933801, -0.0252236, -0.3352612, - -0.4209068, 1.3553314, 0.1672362}, + std::vector{0.0014816, 0.0063271, 0.1052036, 0.2915272, + 0.3538071, 0.2847968, 0.1405086, 0.0209595, + 0.0000489}, std::vector{5}, std::vector{4})})}, {29, SlaterTypeAtom( @@ -1318,23 +954,17 @@ static const std::map k99l_anion{ 0.205342}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, std::vector{ - 0.0017678, -0.0105872, -0.8421099, 0.0621223, 0.1545816, - -0.3452067, 0.0079966, -0.0001755, 0.0002562, -0.0000273, - -0.0000040, 0.0000048, 0.0000002, 0.0004068, 0.0027730, - -0.1571512, -0.1214073, -0.5375809, -0.2166107, 0.0083744, - -0.0141787, 0.0000999, -0.0000250, 0.0000019, 0.0015513, - 0.0063905, 0.1145629, 0.2994371, 0.3521206, 0.2778605, - 0.1337351, 0.0185435, 0.0000418, 0.0017646, -0.0082616, - -0.1342454, 0.0435913, 1.2541381, -0.7100510, 0.3240586, - 0.0063245, -0.0038509, 0.0004790, 0.0000366, -0.0000453, - -0.0000013, 0.0001927, 0.0013124, -0.0175659, 0.0362728, - -0.3247554, -0.2970315, -0.4556855, 1.5545330, 0.0956067, - 0.0017393, 0.0000250, -0.0009889, 0.0048386, 0.0488660, - -0.0087026, -0.2906574, 0.1455132, -0.8925512, 0.6042882, - 0.9000576, 0.0134554, 0.0002633, -0.0002741, -0.0000319, - 0.0001556, -0.0007636, -0.0065326, 0.0004143, 0.0329187, - -0.0165002, 0.1312451, -0.0922375, -0.0264074, -0.3223327, - -0.4289288, 1.3605195, 0.1630179}, + 0.0017678, 0.0017646, -0.0009889, 0.0001556, -0.0105872, + -0.0082616, 0.0048386, -0.0007636, -0.8421099, -0.1342454, + 0.0488660, -0.0065326, 0.0621223, 0.0435913, -0.0087026, + 0.0004143, 0.1545816, 1.2541381, -0.2906574, 0.0329187, + -0.3452067, -0.7100510, 0.1455132, -0.0165002, 0.0079966, + 0.3240586, -0.8925512, 0.1312451, -0.0001755, 0.0063245, + 0.6042882, -0.0922375, 0.0002562, -0.0038509, 0.9000576, + -0.0264074, -0.0000273, 0.0004790, 0.0134554, -0.3223327, + -0.0000040, 0.0000366, 0.0002633, -0.4289288, 0.0000048, + -0.0000453, -0.0002741, 1.3605195, 0.0000002, -0.0000013, + -0.0000319, 0.1630179}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1343,23 +973,11 @@ static const std::map k99l_anion{ 2.348113, 0.992864, 0.205342}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, std::vector{ - 0.0017678, -0.0105872, -0.8421099, 0.0621223, 0.1545816, - -0.3452067, 0.0079966, -0.0001755, 0.0002562, -0.0000273, - -0.0000040, 0.0000048, 0.0000002, 0.0004068, 0.0027730, - -0.1571512, -0.1214073, -0.5375809, -0.2166107, 0.0083744, - -0.0141787, 0.0000999, -0.0000250, 0.0000019, 0.0015513, - 0.0063905, 0.1145629, 0.2994371, 0.3521206, 0.2778605, - 0.1337351, 0.0185435, 0.0000418, 0.0017646, -0.0082616, - -0.1342454, 0.0435913, 1.2541381, -0.7100510, 0.3240586, - 0.0063245, -0.0038509, 0.0004790, 0.0000366, -0.0000453, - -0.0000013, 0.0001927, 0.0013124, -0.0175659, 0.0362728, - -0.3247554, -0.2970315, -0.4556855, 1.5545330, 0.0956067, - 0.0017393, 0.0000250, -0.0009889, 0.0048386, 0.0488660, - -0.0087026, -0.2906574, 0.1455132, -0.8925512, 0.6042882, - 0.9000576, 0.0134554, 0.0002633, -0.0002741, -0.0000319, - 0.0001556, -0.0007636, -0.0065326, 0.0004143, 0.0329187, - -0.0165002, 0.1312451, -0.0922375, -0.0264074, -0.3223327, - -0.4289288, 1.3605195, 0.1630179}, + 0.0004068, 0.0001927, 0.0027730, 0.0013124, -0.1571512, + -0.0175659, -0.1214073, 0.0362728, -0.5375809, -0.3247554, + -0.2166107, -0.2970315, 0.0083744, -0.4556855, -0.0141787, + 1.5545330, 0.0000999, 0.0956067, -0.0000250, 0.0017393, + 0.0000019, 0.0000250}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -1367,24 +985,9 @@ static const std::map k99l_anion{ 3.754950, 2.346669, 1.470002, 0.920877, 0.205342}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector{ - 0.0017678, -0.0105872, -0.8421099, 0.0621223, 0.1545816, - -0.3452067, 0.0079966, -0.0001755, 0.0002562, -0.0000273, - -0.0000040, 0.0000048, 0.0000002, 0.0004068, 0.0027730, - -0.1571512, -0.1214073, -0.5375809, -0.2166107, 0.0083744, - -0.0141787, 0.0000999, -0.0000250, 0.0000019, 0.0015513, - 0.0063905, 0.1145629, 0.2994371, 0.3521206, 0.2778605, - 0.1337351, 0.0185435, 0.0000418, 0.0017646, -0.0082616, - -0.1342454, 0.0435913, 1.2541381, -0.7100510, 0.3240586, - 0.0063245, -0.0038509, 0.0004790, 0.0000366, -0.0000453, - -0.0000013, 0.0001927, 0.0013124, -0.0175659, 0.0362728, - -0.3247554, -0.2970315, -0.4556855, 1.5545330, 0.0956067, - 0.0017393, 0.0000250, -0.0009889, 0.0048386, 0.0488660, - -0.0087026, -0.2906574, 0.1455132, -0.8925512, 0.6042882, - 0.9000576, 0.0134554, 0.0002633, -0.0002741, -0.0000319, - 0.0001556, -0.0007636, -0.0065326, 0.0004143, 0.0329187, - -0.0165002, 0.1312451, -0.0922375, -0.0264074, -0.3223327, - -0.4289288, 1.3605195, 0.1630179}, + std::vector{0.0015513, 0.0063905, 0.1145629, 0.2994371, + 0.3521206, 0.2778605, 0.1337351, 0.0185435, + 0.0000418}, std::vector{5}, std::vector{5})})}, {30, SlaterTypeAtom(30, std::vector{})}, {31, @@ -1407,26 +1010,17 @@ static const std::map k99l_anion{ 0.189877}, std::vector{1, 3, 1, 3, 2, 1, 2, 1, 1, 1, 2, 1, 1}, std::vector{ - 0.0016949, -0.0101154, -0.8461626, 0.0573561, 0.0575343, - -0.2422388, -0.0061075, 0.0011999, -0.0001216, 0.0000328, - 0.0000074, -0.0000112, -0.0000003, 0.0046534, 0.0119772, - -0.2345141, -0.2684543, -0.5526942, -0.0088323, 0.0032718, - -0.0021492, 0.0001111, -0.0000787, 0.0000403, -0.0000127, - 0.0017553, 0.0067472, 0.1380717, 0.3353792, 0.3846761, - 0.2433383, 0.0417798, 0.0006191, 0.0000328, 0.0017580, - -0.0083853, -0.1174274, 0.0178202, 0.8250599, -0.5835042, - 0.5551403, 0.0466384, 0.0010812, 0.0005665, 0.0001285, - -0.0001966, -0.0000054, 0.0014404, 0.0038674, -0.0503483, - -0.0208644, -0.5392629, 0.8743654, 0.2438786, 0.1213724, - 0.0019407, -0.0007387, 0.0003525, -0.0001016, 0.0008658, - -0.0042377, -0.0504926, 0.0160458, 0.0076372, -0.3177262, - 0.7089844, 1.4378066, -2.2780802, -0.0186189, -0.0005361, - 0.0007160, 0.0000122, -0.0001581, -0.0004214, 0.0055066, - 0.0011513, 0.0743668, -0.0955657, 0.0156012, -0.1667349, - 0.3475419, 0.4664435, 0.3096848, 0.0278590, 0.0001456, - -0.0007059, -0.0126634, 0.0081243, -0.0334700, -0.0521672, - 0.2273514, 0.2509371, -0.1946874, -0.9308754, -0.6545178, - 2.0211906, 0.0031324}, + 0.0016949, 0.0017580, 0.0008658, 0.0001456, -0.0101154, + -0.0083853, -0.0042377, -0.0007059, -0.8461626, -0.1174274, + -0.0504926, -0.0126634, 0.0573561, 0.0178202, 0.0160458, + 0.0081243, 0.0575343, 0.8250599, 0.0076372, -0.0334700, + -0.2422388, -0.5835042, -0.3177262, -0.0521672, -0.0061075, + 0.5551403, 0.7089844, 0.2273514, 0.0011999, 0.0466384, + 1.4378066, 0.2509371, -0.0001216, 0.0010812, -2.2780802, + -0.1946874, 0.0000328, 0.0005665, -0.0186189, -0.9308754, + 0.0000074, 0.0001285, -0.0005361, -0.6545178, -0.0000112, + -0.0001966, 0.0007160, 2.0211906, -0.0000003, -0.0000054, + 0.0000122, 0.0031324}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1435,26 +1029,14 @@ static const std::map k99l_anion{ 1.002528, 0.579895, 0.325798, 0.189877}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2, 2}, std::vector{ - 0.0016949, -0.0101154, -0.8461626, 0.0573561, 0.0575343, - -0.2422388, -0.0061075, 0.0011999, -0.0001216, 0.0000328, - 0.0000074, -0.0000112, -0.0000003, 0.0046534, 0.0119772, - -0.2345141, -0.2684543, -0.5526942, -0.0088323, 0.0032718, - -0.0021492, 0.0001111, -0.0000787, 0.0000403, -0.0000127, - 0.0017553, 0.0067472, 0.1380717, 0.3353792, 0.3846761, - 0.2433383, 0.0417798, 0.0006191, 0.0000328, 0.0017580, - -0.0083853, -0.1174274, 0.0178202, 0.8250599, -0.5835042, - 0.5551403, 0.0466384, 0.0010812, 0.0005665, 0.0001285, - -0.0001966, -0.0000054, 0.0014404, 0.0038674, -0.0503483, - -0.0208644, -0.5392629, 0.8743654, 0.2438786, 0.1213724, - 0.0019407, -0.0007387, 0.0003525, -0.0001016, 0.0008658, - -0.0042377, -0.0504926, 0.0160458, 0.0076372, -0.3177262, - 0.7089844, 1.4378066, -2.2780802, -0.0186189, -0.0005361, - 0.0007160, 0.0000122, -0.0001581, -0.0004214, 0.0055066, - 0.0011513, 0.0743668, -0.0955657, 0.0156012, -0.1667349, - 0.3475419, 0.4664435, 0.3096848, 0.0278590, 0.0001456, - -0.0007059, -0.0126634, 0.0081243, -0.0334700, -0.0521672, - 0.2273514, 0.2509371, -0.1946874, -0.9308754, -0.6545178, - 2.0211906, 0.0031324}, + 0.0046534, 0.0014404, -0.0001581, 0.0119772, 0.0038674, + -0.0004214, -0.2345141, -0.0503483, 0.0055066, -0.2684543, + -0.0208644, 0.0011513, -0.5526942, -0.5392629, 0.0743668, + -0.0088323, 0.8743654, -0.0955657, 0.0032718, 0.2438786, + 0.0156012, -0.0021492, 0.1213724, -0.1667349, 0.0001111, + 0.0019407, 0.3475419, -0.0000787, -0.0007387, 0.4664435, + 0.0000403, 0.0003525, 0.3096848, -0.0000127, -0.0001016, + 0.0278590}, std::vector{3, 3, 2}, std::vector{3, 3, 0}), SlaterTypeAtomicShell( 2, @@ -1462,27 +1044,9 @@ static const std::map k99l_anion{ 4.046633, 2.625580, 1.710788, 0.770866, 0.189877}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector{ - 0.0016949, -0.0101154, -0.8461626, 0.0573561, 0.0575343, - -0.2422388, -0.0061075, 0.0011999, -0.0001216, 0.0000328, - 0.0000074, -0.0000112, -0.0000003, 0.0046534, 0.0119772, - -0.2345141, -0.2684543, -0.5526942, -0.0088323, 0.0032718, - -0.0021492, 0.0001111, -0.0000787, 0.0000403, -0.0000127, - 0.0017553, 0.0067472, 0.1380717, 0.3353792, 0.3846761, - 0.2433383, 0.0417798, 0.0006191, 0.0000328, 0.0017580, - -0.0083853, -0.1174274, 0.0178202, 0.8250599, -0.5835042, - 0.5551403, 0.0466384, 0.0010812, 0.0005665, 0.0001285, - -0.0001966, -0.0000054, 0.0014404, 0.0038674, -0.0503483, - -0.0208644, -0.5392629, 0.8743654, 0.2438786, 0.1213724, - 0.0019407, -0.0007387, 0.0003525, -0.0001016, 0.0008658, - -0.0042377, -0.0504926, 0.0160458, 0.0076372, -0.3177262, - 0.7089844, 1.4378066, -2.2780802, -0.0186189, -0.0005361, - 0.0007160, 0.0000122, -0.0001581, -0.0004214, 0.0055066, - 0.0011513, 0.0743668, -0.0955657, 0.0156012, -0.1667349, - 0.3475419, 0.4664435, 0.3096848, 0.0278590, 0.0001456, - -0.0007059, -0.0126634, 0.0081243, -0.0334700, -0.0521672, - 0.2273514, 0.2509371, -0.1946874, -0.9308754, -0.6545178, - 2.0211906, 0.0031324}, + std::vector{0.0017553, 0.0067472, 0.1380717, 0.3353792, + 0.3846761, 0.2433383, 0.0417798, 0.0006191, + 0.0000328}, std::vector{5}, std::vector{5})})}, {32, SlaterTypeAtom( @@ -1504,26 +1068,17 @@ static const std::map k99l_anion{ 0.344495}, std::vector{1, 3, 1, 3, 2, 1, 2, 1, 1, 1, 2, 1, 1}, std::vector{ - 0.0017574, -0.0105069, -0.8526563, 0.0528824, 0.0466150, - -0.2241071, -0.0035038, 0.0005826, -0.0000460, 0.0000172, - 0.0000040, -0.0000062, -0.0000003, 0.0044823, 0.0116359, - -0.2242463, -0.2609266, -0.5680372, -0.0098169, 0.0058178, - -0.0043946, 0.0004199, -0.0003352, 0.0001247, -0.0000306, - 0.0016417, 0.0066888, 0.1468737, 0.3437621, 0.3884478, - 0.1768956, 0.0651775, 0.0081431, 0.0000998, 0.0018709, - -0.0090271, -0.1123216, 0.0066706, 0.7862753, -0.5875993, - 0.6038437, 0.0469915, -0.0013647, 0.0012179, 0.0002602, - -0.0004013, -0.0000166, 0.0013748, 0.0037326, -0.0475567, - -0.0196224, -0.5480380, 0.8828678, 0.1962189, 0.1531944, - 0.0023050, -0.0007029, 0.0000929, -0.0000304, -0.0009778, - 0.0047956, 0.0514635, -0.0130737, 0.0072033, 0.3139092, - -0.7168634, -1.6809075, 2.5018795, 0.0283244, 0.0003050, - -0.0001036, -0.0000186, -0.0002089, -0.0005687, 0.0068204, - 0.0008369, 0.1028912, -0.0988367, 0.0630848, -0.3141338, - 0.2719311, 0.4497300, 0.3904679, 0.0339316, 0.0001840, - -0.0008848, -0.0148718, 0.0095067, -0.0457659, -0.0496572, - 0.2625505, 0.2651306, -0.0462622, -1.2042039, -0.5018708, - 1.9558819, 0.0042540}, + 0.0017574, 0.0018709, -0.0009778, 0.0001840, -0.0105069, + -0.0090271, 0.0047956, -0.0008848, -0.8526563, -0.1123216, + 0.0514635, -0.0148718, 0.0528824, 0.0066706, -0.0130737, + 0.0095067, 0.0466150, 0.7862753, 0.0072033, -0.0457659, + -0.2241071, -0.5875993, 0.3139092, -0.0496572, -0.0035038, + 0.6038437, -0.7168634, 0.2625505, 0.0005826, 0.0469915, + -1.6809075, 0.2651306, -0.0000460, -0.0013647, 2.5018795, + -0.0462622, 0.0000172, 0.0012179, 0.0283244, -1.2042039, + 0.0000040, 0.0002602, 0.0003050, -0.5018708, -0.0000062, + -0.0004013, -0.0001036, 1.9558819, -0.0000003, -0.0000166, + -0.0000186, 0.0042540}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1532,26 +1087,14 @@ static const std::map k99l_anion{ 1.275961, 0.899637, 0.555655, 0.344495}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2, 2}, std::vector{ - 0.0017574, -0.0105069, -0.8526563, 0.0528824, 0.0466150, - -0.2241071, -0.0035038, 0.0005826, -0.0000460, 0.0000172, - 0.0000040, -0.0000062, -0.0000003, 0.0044823, 0.0116359, - -0.2242463, -0.2609266, -0.5680372, -0.0098169, 0.0058178, - -0.0043946, 0.0004199, -0.0003352, 0.0001247, -0.0000306, - 0.0016417, 0.0066888, 0.1468737, 0.3437621, 0.3884478, - 0.1768956, 0.0651775, 0.0081431, 0.0000998, 0.0018709, - -0.0090271, -0.1123216, 0.0066706, 0.7862753, -0.5875993, - 0.6038437, 0.0469915, -0.0013647, 0.0012179, 0.0002602, - -0.0004013, -0.0000166, 0.0013748, 0.0037326, -0.0475567, - -0.0196224, -0.5480380, 0.8828678, 0.1962189, 0.1531944, - 0.0023050, -0.0007029, 0.0000929, -0.0000304, -0.0009778, - 0.0047956, 0.0514635, -0.0130737, 0.0072033, 0.3139092, - -0.7168634, -1.6809075, 2.5018795, 0.0283244, 0.0003050, - -0.0001036, -0.0000186, -0.0002089, -0.0005687, 0.0068204, - 0.0008369, 0.1028912, -0.0988367, 0.0630848, -0.3141338, - 0.2719311, 0.4497300, 0.3904679, 0.0339316, 0.0001840, - -0.0008848, -0.0148718, 0.0095067, -0.0457659, -0.0496572, - 0.2625505, 0.2651306, -0.0462622, -1.2042039, -0.5018708, - 1.9558819, 0.0042540}, + 0.0044823, 0.0013748, -0.0002089, 0.0116359, 0.0037326, + -0.0005687, -0.2242463, -0.0475567, 0.0068204, -0.2609266, + -0.0196224, 0.0008369, -0.5680372, -0.5480380, 0.1028912, + -0.0098169, 0.8828678, -0.0988367, 0.0058178, 0.1962189, + 0.0630848, -0.0043946, 0.1531944, -0.3141338, 0.0004199, + 0.0023050, 0.2719311, -0.0003352, -0.0007029, 0.4497300, + 0.0001247, 0.0000929, 0.3904679, -0.0000306, -0.0000304, + 0.0339316}, std::vector{3, 3, 3}, std::vector{3, 3, 0}), SlaterTypeAtomicShell( 2, @@ -1559,27 +1102,9 @@ static const std::map k99l_anion{ 4.263649, 2.969233, 2.331130, 1.493057, 0.344495}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector{ - 0.0017574, -0.0105069, -0.8526563, 0.0528824, 0.0466150, - -0.2241071, -0.0035038, 0.0005826, -0.0000460, 0.0000172, - 0.0000040, -0.0000062, -0.0000003, 0.0044823, 0.0116359, - -0.2242463, -0.2609266, -0.5680372, -0.0098169, 0.0058178, - -0.0043946, 0.0004199, -0.0003352, 0.0001247, -0.0000306, - 0.0016417, 0.0066888, 0.1468737, 0.3437621, 0.3884478, - 0.1768956, 0.0651775, 0.0081431, 0.0000998, 0.0018709, - -0.0090271, -0.1123216, 0.0066706, 0.7862753, -0.5875993, - 0.6038437, 0.0469915, -0.0013647, 0.0012179, 0.0002602, - -0.0004013, -0.0000166, 0.0013748, 0.0037326, -0.0475567, - -0.0196224, -0.5480380, 0.8828678, 0.1962189, 0.1531944, - 0.0023050, -0.0007029, 0.0000929, -0.0000304, -0.0009778, - 0.0047956, 0.0514635, -0.0130737, 0.0072033, 0.3139092, - -0.7168634, -1.6809075, 2.5018795, 0.0283244, 0.0003050, - -0.0001036, -0.0000186, -0.0002089, -0.0005687, 0.0068204, - 0.0008369, 0.1028912, -0.0988367, 0.0630848, -0.3141338, - 0.2719311, 0.4497300, 0.3904679, 0.0339316, 0.0001840, - -0.0008848, -0.0148718, 0.0095067, -0.0457659, -0.0496572, - 0.2625505, 0.2651306, -0.0462622, -1.2042039, -0.5018708, - 1.9558819, 0.0042540}, + std::vector{0.0016417, 0.0066888, 0.1468737, 0.3437621, + 0.3884478, 0.1768956, 0.0651775, 0.0081431, + 0.0000998}, std::vector{5}, std::vector{5})})}, {33, SlaterTypeAtom( @@ -1602,26 +1127,17 @@ static const std::map k99l_anion{ 0.383821}, std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1, 1}, std::vector{ - -0.0114407, 0.0205968, 0.9791607, -0.0248538, 0.0637049, - -0.0270581, -0.0117261, 0.0163492, -0.0011458, -0.0002507, - -0.0003647, 0.0007579, 0.0000044, -0.0061472, -0.0140127, - 0.3531616, 0.4428732, 0.2960448, 0.0167162, -0.0028990, - 0.0008938, 0.0002287, -0.0002736, -0.0000170, 0.0000077, - 0.0012569, 0.0058336, 0.1209636, 0.1111971, 0.2610695, - 0.4244801, 0.1916791, 0.0095066, 0.0000718, -0.0464535, - 0.0502391, 0.3937002, -0.1034114, -0.8343164, -0.1311350, - 0.0674989, -0.1061532, 0.0188074, 0.0189987, 0.0204617, - -0.0457405, 0.0000530, 0.0038580, 0.0086129, -0.1689808, - -0.2054690, -0.3025554, 0.6102879, 0.5229978, 0.1452139, - -0.0018831, 0.0037339, -0.0004695, 0.0001902, -0.0195849, - 0.0215359, 0.1581243, -0.0381069, -0.4212188, -0.3198750, - 0.2082877, 0.9440563, 0.2360044, 0.1766325, 0.1905659, - -0.4253608, 0.0004741, -0.0008612, -0.0019383, 0.0350403, - 0.0412265, 0.0694743, -0.1635560, -0.1015518, -0.1768701, - -0.5636044, 1.4163594, 0.2463488, 0.0171069, 0.0063761, - -0.0069607, -0.0498408, 0.0134196, 0.0844373, 0.1125919, - 0.0476326, -0.4046830, -0.6373162, 0.2844943, -0.2221690, - 1.3331490, 0.0051822}, + -0.0114407, -0.0464535, -0.0195849, 0.0063761, 0.0205968, + 0.0502391, 0.0215359, -0.0069607, 0.9791607, 0.3937002, + 0.1581243, -0.0498408, -0.0248538, -0.1034114, -0.0381069, + 0.0134196, 0.0637049, -0.8343164, -0.4212188, 0.0844373, + -0.0270581, -0.1311350, -0.3198750, 0.1125919, -0.0117261, + 0.0674989, 0.2082877, 0.0476326, 0.0163492, -0.1061532, + 0.9440563, -0.4046830, -0.0011458, 0.0188074, 0.2360044, + -0.6373162, -0.0002507, 0.0189987, 0.1766325, 0.2844943, + -0.0003647, 0.0204617, 0.1905659, -0.2221690, 0.0007579, + -0.0457405, -0.4253608, 1.3331490, 0.0000044, 0.0000530, + 0.0004741, 0.0051822}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1630,26 +1146,14 @@ static const std::map k99l_anion{ 1.157275, 0.967964, 0.560220, 0.383821}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, std::vector{ - -0.0114407, 0.0205968, 0.9791607, -0.0248538, 0.0637049, - -0.0270581, -0.0117261, 0.0163492, -0.0011458, -0.0002507, - -0.0003647, 0.0007579, 0.0000044, -0.0061472, -0.0140127, - 0.3531616, 0.4428732, 0.2960448, 0.0167162, -0.0028990, - 0.0008938, 0.0002287, -0.0002736, -0.0000170, 0.0000077, - 0.0012569, 0.0058336, 0.1209636, 0.1111971, 0.2610695, - 0.4244801, 0.1916791, 0.0095066, 0.0000718, -0.0464535, - 0.0502391, 0.3937002, -0.1034114, -0.8343164, -0.1311350, - 0.0674989, -0.1061532, 0.0188074, 0.0189987, 0.0204617, - -0.0457405, 0.0000530, 0.0038580, 0.0086129, -0.1689808, - -0.2054690, -0.3025554, 0.6102879, 0.5229978, 0.1452139, - -0.0018831, 0.0037339, -0.0004695, 0.0001902, -0.0195849, - 0.0215359, 0.1581243, -0.0381069, -0.4212188, -0.3198750, - 0.2082877, 0.9440563, 0.2360044, 0.1766325, 0.1905659, - -0.4253608, 0.0004741, -0.0008612, -0.0019383, 0.0350403, - 0.0412265, 0.0694743, -0.1635560, -0.1015518, -0.1768701, - -0.5636044, 1.4163594, 0.2463488, 0.0171069, 0.0063761, - -0.0069607, -0.0498408, 0.0134196, 0.0844373, 0.1125919, - 0.0476326, -0.4046830, -0.6373162, 0.2844943, -0.2221690, - 1.3331490, 0.0051822}, + -0.0061472, 0.0038580, -0.0008612, -0.0140127, 0.0086129, + -0.0019383, 0.3531616, -0.1689808, 0.0350403, 0.4428732, + -0.2054690, 0.0412265, 0.2960448, -0.3025554, 0.0694743, + 0.0167162, 0.6102879, -0.1635560, -0.0028990, 0.5229978, + -0.1015518, 0.0008938, 0.1452139, -0.1768701, 0.0002287, + -0.0018831, -0.5636044, -0.0002736, 0.0037339, 1.4163594, + -0.0000170, -0.0004695, 0.2463488, 0.0000077, 0.0001902, + 0.0171069}, std::vector{3, 3, 3}, std::vector{3, 3, 1}), SlaterTypeAtomicShell( 2, @@ -1657,27 +1161,9 @@ static const std::map k99l_anion{ 6.771001, 4.513535, 2.963741, 1.672180, 0.383821}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector{ - -0.0114407, 0.0205968, 0.9791607, -0.0248538, 0.0637049, - -0.0270581, -0.0117261, 0.0163492, -0.0011458, -0.0002507, - -0.0003647, 0.0007579, 0.0000044, -0.0061472, -0.0140127, - 0.3531616, 0.4428732, 0.2960448, 0.0167162, -0.0028990, - 0.0008938, 0.0002287, -0.0002736, -0.0000170, 0.0000077, - 0.0012569, 0.0058336, 0.1209636, 0.1111971, 0.2610695, - 0.4244801, 0.1916791, 0.0095066, 0.0000718, -0.0464535, - 0.0502391, 0.3937002, -0.1034114, -0.8343164, -0.1311350, - 0.0674989, -0.1061532, 0.0188074, 0.0189987, 0.0204617, - -0.0457405, 0.0000530, 0.0038580, 0.0086129, -0.1689808, - -0.2054690, -0.3025554, 0.6102879, 0.5229978, 0.1452139, - -0.0018831, 0.0037339, -0.0004695, 0.0001902, -0.0195849, - 0.0215359, 0.1581243, -0.0381069, -0.4212188, -0.3198750, - 0.2082877, 0.9440563, 0.2360044, 0.1766325, 0.1905659, - -0.4253608, 0.0004741, -0.0008612, -0.0019383, 0.0350403, - 0.0412265, 0.0694743, -0.1635560, -0.1015518, -0.1768701, - -0.5636044, 1.4163594, 0.2463488, 0.0171069, 0.0063761, - -0.0069607, -0.0498408, 0.0134196, 0.0844373, 0.1125919, - 0.0476326, -0.4046830, -0.6373162, 0.2844943, -0.2221690, - 1.3331490, 0.0051822}, + std::vector{0.0012569, 0.0058336, 0.1209636, 0.1111971, + 0.2610695, 0.4244801, 0.1916791, 0.0095066, + 0.0000718}, std::vector{5}, std::vector{5})})}, {34, SlaterTypeAtom( @@ -1700,26 +1186,17 @@ static const std::map k99l_anion{ 0.450481}, std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1, 1}, std::vector{ - -0.0142700, 0.0225967, 0.9788984, -0.0263316, 0.0693696, - -0.0297976, -0.0109904, 0.0154286, -0.0005167, 0.0006514, - 0.0005733, -0.0013908, 0.0000072, -0.0060016, -0.0135145, - 0.3472942, 0.4357847, 0.3052341, 0.0200974, -0.0037066, - 0.0011642, 0.0003573, -0.0004351, -0.0000299, 0.0000120, - 0.0012724, 0.0058150, 0.1256747, 0.1218554, 0.2576887, - 0.4281566, 0.1693564, 0.0069414, 0.0000579, -0.0459459, - 0.0498082, 0.3920689, -0.1059705, -0.8145290, -0.1450358, - 0.0692396, -0.1117019, 0.0164892, 0.0123772, 0.0128815, - -0.0297076, 0.0000218, -0.0038152, -0.0084432, 0.1681230, - 0.2033659, 0.3061019, -0.5503386, -0.5603257, -0.1652721, - 0.0043766, -0.0073424, 0.0001133, -0.0000973, -0.0194517, - 0.0214848, 0.1588263, -0.0385701, -0.4070736, -0.3171158, - 0.3155885, 0.7759354, 0.2735161, 0.1558354, 0.1607989, - -0.3711167, 0.0003433, -0.0009383, -0.0020823, 0.0389540, - 0.0458730, 0.0787100, -0.1702394, -0.1206358, -0.2173729, - -0.5105746, 1.3684020, 0.2690489, 0.0164944, 0.0066499, - -0.0073084, -0.0527793, 0.0139074, 0.0874963, 0.1195343, - 0.0232068, -0.3180606, -0.7305751, 0.3583077, -0.1444863, - 1.2058770, 0.0058397}, + -0.0142700, -0.0459459, -0.0194517, 0.0066499, 0.0225967, + 0.0498082, 0.0214848, -0.0073084, 0.9788984, 0.3920689, + 0.1588263, -0.0527793, -0.0263316, -0.1059705, -0.0385701, + 0.0139074, 0.0693696, -0.8145290, -0.4070736, 0.0874963, + -0.0297976, -0.1450358, -0.3171158, 0.1195343, -0.0109904, + 0.0692396, 0.3155885, 0.0232068, 0.0154286, -0.1117019, + 0.7759354, -0.3180606, -0.0005167, 0.0164892, 0.2735161, + -0.7305751, 0.0006514, 0.0123772, 0.1558354, 0.3583077, + 0.0005733, 0.0128815, 0.1607989, -0.1444863, -0.0013908, + -0.0297076, -0.3711167, 1.2058770, 0.0000072, 0.0000218, + 0.0003433, 0.0058397}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1728,26 +1205,14 @@ static const std::map k99l_anion{ 1.344317, 1.133042, 0.660219, 0.450481}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, std::vector{ - -0.0142700, 0.0225967, 0.9788984, -0.0263316, 0.0693696, - -0.0297976, -0.0109904, 0.0154286, -0.0005167, 0.0006514, - 0.0005733, -0.0013908, 0.0000072, -0.0060016, -0.0135145, - 0.3472942, 0.4357847, 0.3052341, 0.0200974, -0.0037066, - 0.0011642, 0.0003573, -0.0004351, -0.0000299, 0.0000120, - 0.0012724, 0.0058150, 0.1256747, 0.1218554, 0.2576887, - 0.4281566, 0.1693564, 0.0069414, 0.0000579, -0.0459459, - 0.0498082, 0.3920689, -0.1059705, -0.8145290, -0.1450358, - 0.0692396, -0.1117019, 0.0164892, 0.0123772, 0.0128815, - -0.0297076, 0.0000218, -0.0038152, -0.0084432, 0.1681230, - 0.2033659, 0.3061019, -0.5503386, -0.5603257, -0.1652721, - 0.0043766, -0.0073424, 0.0001133, -0.0000973, -0.0194517, - 0.0214848, 0.1588263, -0.0385701, -0.4070736, -0.3171158, - 0.3155885, 0.7759354, 0.2735161, 0.1558354, 0.1607989, - -0.3711167, 0.0003433, -0.0009383, -0.0020823, 0.0389540, - 0.0458730, 0.0787100, -0.1702394, -0.1206358, -0.2173729, - -0.5105746, 1.3684020, 0.2690489, 0.0164944, 0.0066499, - -0.0073084, -0.0527793, 0.0139074, 0.0874963, 0.1195343, - 0.0232068, -0.3180606, -0.7305751, 0.3583077, -0.1444863, - 1.2058770, 0.0058397}, + -0.0060016, -0.0038152, -0.0009383, -0.0135145, -0.0084432, + -0.0020823, 0.3472942, 0.1681230, 0.0389540, 0.4357847, + 0.2033659, 0.0458730, 0.3052341, 0.3061019, 0.0787100, + 0.0200974, -0.5503386, -0.1702394, -0.0037066, -0.5603257, + -0.1206358, 0.0011642, -0.1652721, -0.2173729, 0.0003573, + 0.0043766, -0.5105746, -0.0004351, -0.0073424, 1.3684020, + -0.0000299, 0.0001133, 0.2690489, 0.0000120, -0.0000973, + 0.0164944}, std::vector{3, 3, 3}, std::vector{3, 3, 2}), SlaterTypeAtomicShell( 2, @@ -1755,27 +1220,9 @@ static const std::map k99l_anion{ 6.984656, 4.764977, 3.177210, 1.747553, 0.450481}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector{ - -0.0142700, 0.0225967, 0.9788984, -0.0263316, 0.0693696, - -0.0297976, -0.0109904, 0.0154286, -0.0005167, 0.0006514, - 0.0005733, -0.0013908, 0.0000072, -0.0060016, -0.0135145, - 0.3472942, 0.4357847, 0.3052341, 0.0200974, -0.0037066, - 0.0011642, 0.0003573, -0.0004351, -0.0000299, 0.0000120, - 0.0012724, 0.0058150, 0.1256747, 0.1218554, 0.2576887, - 0.4281566, 0.1693564, 0.0069414, 0.0000579, -0.0459459, - 0.0498082, 0.3920689, -0.1059705, -0.8145290, -0.1450358, - 0.0692396, -0.1117019, 0.0164892, 0.0123772, 0.0128815, - -0.0297076, 0.0000218, -0.0038152, -0.0084432, 0.1681230, - 0.2033659, 0.3061019, -0.5503386, -0.5603257, -0.1652721, - 0.0043766, -0.0073424, 0.0001133, -0.0000973, -0.0194517, - 0.0214848, 0.1588263, -0.0385701, -0.4070736, -0.3171158, - 0.3155885, 0.7759354, 0.2735161, 0.1558354, 0.1607989, - -0.3711167, 0.0003433, -0.0009383, -0.0020823, 0.0389540, - 0.0458730, 0.0787100, -0.1702394, -0.1206358, -0.2173729, - -0.5105746, 1.3684020, 0.2690489, 0.0164944, 0.0066499, - -0.0073084, -0.0527793, 0.0139074, 0.0874963, 0.1195343, - 0.0232068, -0.3180606, -0.7305751, 0.3583077, -0.1444863, - 1.2058770, 0.0058397}, + std::vector{0.0012724, 0.0058150, 0.1256747, 0.1218554, + 0.2576887, 0.4281566, 0.1693564, 0.0069414, + 0.0000579}, std::vector{5}, std::vector{5})})}, {35, SlaterTypeAtom( @@ -1798,26 +1245,17 @@ static const std::map k99l_anion{ 0.527883}, std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1, 1}, std::vector{ - -0.0150578, 0.0234986, 0.9782386, -0.0264291, 0.0702309, - -0.0295224, -0.0103410, 0.0144823, -0.0000133, 0.0012247, - 0.0011040, -0.0027171, 0.0000091, -0.0058597, -0.0130567, - 0.3418309, 0.4290415, 0.3135023, 0.0236377, -0.0044939, - 0.0014399, 0.0005042, -0.0006089, -0.0000392, 0.0000171, - 0.0012191, 0.0056419, 0.1256612, 0.1527871, 0.2505389, - 0.4183793, 0.1492843, 0.0056539, 0.0000481, -0.0443478, - 0.0500429, 0.3900522, -0.1054679, -0.7780784, -0.1802036, - 0.0724452, -0.1198624, 0.0168493, 0.0101188, 0.0100297, - -0.0239443, 0.0000147, -0.0037417, -0.0082078, 0.1669898, - 0.2015111, 0.3080355, -0.4961278, -0.5952576, -0.1810018, - 0.0055083, -0.0084526, 0.0002975, -0.0000505, -0.0188460, - 0.0217071, 0.1592105, -0.0377009, -0.3838960, -0.3249610, - 0.4192798, 0.6001426, 0.3199792, 0.1359506, 0.1335307, - -0.3187011, 0.0002369, -0.0009852, -0.0021588, 0.0418784, - 0.0494357, 0.0858891, -0.1718187, -0.1392965, -0.2545602, - -0.4752443, 1.3427977, 0.2803135, 0.0195208, 0.0066956, - -0.0076885, -0.0551564, 0.0138228, 0.0872892, 0.1275577, - -0.0020129, -0.2114816, -0.8345737, 0.4148850, -0.0800800, - 1.1030590, 0.0061373}, + -0.0150578, -0.0443478, -0.0188460, 0.0066956, 0.0234986, + 0.0500429, 0.0217071, -0.0076885, 0.9782386, 0.3900522, + 0.1592105, -0.0551564, -0.0264291, -0.1054679, -0.0377009, + 0.0138228, 0.0702309, -0.7780784, -0.3838960, 0.0872892, + -0.0295224, -0.1802036, -0.3249610, 0.1275577, -0.0103410, + 0.0724452, 0.4192798, -0.0020129, 0.0144823, -0.1198624, + 0.6001426, -0.2114816, -0.0000133, 0.0168493, 0.3199792, + -0.8345737, 0.0012247, 0.0101188, 0.1359506, 0.4148850, + 0.0011040, 0.0100297, 0.1335307, -0.0800800, -0.0027171, + -0.0239443, -0.3187011, 1.1030590, 0.0000091, 0.0000147, + 0.0002369, 0.0061373}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1826,26 +1264,14 @@ static const std::map k99l_anion{ 1.526346, 1.291162, 0.769482, 0.527883}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, std::vector{ - -0.0150578, 0.0234986, 0.9782386, -0.0264291, 0.0702309, - -0.0295224, -0.0103410, 0.0144823, -0.0000133, 0.0012247, - 0.0011040, -0.0027171, 0.0000091, -0.0058597, -0.0130567, - 0.3418309, 0.4290415, 0.3135023, 0.0236377, -0.0044939, - 0.0014399, 0.0005042, -0.0006089, -0.0000392, 0.0000171, - 0.0012191, 0.0056419, 0.1256612, 0.1527871, 0.2505389, - 0.4183793, 0.1492843, 0.0056539, 0.0000481, -0.0443478, - 0.0500429, 0.3900522, -0.1054679, -0.7780784, -0.1802036, - 0.0724452, -0.1198624, 0.0168493, 0.0101188, 0.0100297, - -0.0239443, 0.0000147, -0.0037417, -0.0082078, 0.1669898, - 0.2015111, 0.3080355, -0.4961278, -0.5952576, -0.1810018, - 0.0055083, -0.0084526, 0.0002975, -0.0000505, -0.0188460, - 0.0217071, 0.1592105, -0.0377009, -0.3838960, -0.3249610, - 0.4192798, 0.6001426, 0.3199792, 0.1359506, 0.1335307, - -0.3187011, 0.0002369, -0.0009852, -0.0021588, 0.0418784, - 0.0494357, 0.0858891, -0.1718187, -0.1392965, -0.2545602, - -0.4752443, 1.3427977, 0.2803135, 0.0195208, 0.0066956, - -0.0076885, -0.0551564, 0.0138228, 0.0872892, 0.1275577, - -0.0020129, -0.2114816, -0.8345737, 0.4148850, -0.0800800, - 1.1030590, 0.0061373}, + -0.0058597, -0.0037417, -0.0009852, -0.0130567, -0.0082078, + -0.0021588, 0.3418309, 0.1669898, 0.0418784, 0.4290415, + 0.2015111, 0.0494357, 0.3135023, 0.3080355, 0.0858891, + 0.0236377, -0.4961278, -0.1718187, -0.0044939, -0.5952576, + -0.1392965, 0.0014399, -0.1810018, -0.2545602, 0.0005042, + 0.0055083, -0.4752443, -0.0006089, -0.0084526, 1.3427977, + -0.0000392, 0.0002975, 0.2803135, 0.0000171, -0.0000505, + 0.0195208}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1853,27 +1279,9 @@ static const std::map k99l_anion{ 7.051196, 4.996404, 3.385056, 1.843194, 0.527883}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector{ - -0.0150578, 0.0234986, 0.9782386, -0.0264291, 0.0702309, - -0.0295224, -0.0103410, 0.0144823, -0.0000133, 0.0012247, - 0.0011040, -0.0027171, 0.0000091, -0.0058597, -0.0130567, - 0.3418309, 0.4290415, 0.3135023, 0.0236377, -0.0044939, - 0.0014399, 0.0005042, -0.0006089, -0.0000392, 0.0000171, - 0.0012191, 0.0056419, 0.1256612, 0.1527871, 0.2505389, - 0.4183793, 0.1492843, 0.0056539, 0.0000481, -0.0443478, - 0.0500429, 0.3900522, -0.1054679, -0.7780784, -0.1802036, - 0.0724452, -0.1198624, 0.0168493, 0.0101188, 0.0100297, - -0.0239443, 0.0000147, -0.0037417, -0.0082078, 0.1669898, - 0.2015111, 0.3080355, -0.4961278, -0.5952576, -0.1810018, - 0.0055083, -0.0084526, 0.0002975, -0.0000505, -0.0188460, - 0.0217071, 0.1592105, -0.0377009, -0.3838960, -0.3249610, - 0.4192798, 0.6001426, 0.3199792, 0.1359506, 0.1335307, - -0.3187011, 0.0002369, -0.0009852, -0.0021588, 0.0418784, - 0.0494357, 0.0858891, -0.1718187, -0.1392965, -0.2545602, - -0.4752443, 1.3427977, 0.2803135, 0.0195208, 0.0066956, - -0.0076885, -0.0551564, 0.0138228, 0.0872892, 0.1275577, - -0.0020129, -0.2114816, -0.8345737, 0.4148850, -0.0800800, - 1.1030590, 0.0061373}, + std::vector{0.0012191, 0.0056419, 0.1256612, 0.1527871, + 0.2505389, 0.4183793, 0.1492843, 0.0056539, + 0.0000481}, std::vector{5}, std::vector{5})})}, {36, SlaterTypeAtom(36, std::vector{})}, {37, @@ -1898,30 +1306,21 @@ static const std::map k99l_anion{ 0.138072}, std::vector{1, 3, 1, 4, 2, 3, 4, 3, 2, 2, 3, 2, 2, 2, 2}, std::vector{ - -0.0150512, 0.0224292, 0.9798815, -0.0250764, 0.0672349, - -0.0275909, -0.0036978, -0.0047748, 0.0107653, -0.0002960, - -0.0001154, 0.0003552, 0.0000034, -0.0000021, 0.0000008, - -0.0062682, -0.0132316, 0.3382369, 0.4181467, 0.3133550, - 0.0341586, -0.0006541, 0.0004972, 0.0000622, -0.0000914, - -0.0000003, 0.0000001, 0.0013195, 0.0058029, 0.1606932, - 0.1633238, 0.3038761, 0.3652525, 0.0936727, 0.0021795, - -0.0000003, 0.0464682, -0.0499546, -0.3953952, 0.1073309, - 0.7910330, 0.1752496, -0.0281660, -0.0501495, 0.1053812, - 0.0016869, 0.0006514, -0.0020478, -0.0000175, 0.0000105, - -0.0000038, -0.0041421, -0.0086167, 0.1716350, 0.2023561, - 0.3189967, -0.3328366, -0.7087529, -0.2493203, 0.0045788, - -0.0072511, 0.0000169, 0.0000007, 0.0197355, -0.0216153, - -0.1620217, 0.0385223, 0.4339866, 0.3482654, -0.1788390, - 0.4374275, -1.5144490, 0.0074049, 0.0032468, -0.0106815, - -0.0000746, 0.0000434, -0.0000155, -0.0014323, -0.0029817, - 0.0554268, 0.0631884, 0.1177236, -0.1625820, -0.2179102, - -0.3569470, -0.5197016, 1.6934874, 0.0062741, 0.0001394, - 0.0066518, -0.0073321, -0.0547102, 0.0117024, 0.1506536, - 0.1415211, -0.0195187, -0.1853446, -0.7145223, 1.0112855, - 0.0005534, 0.3298020, 0.0003326, -0.0001714, 0.0000613, - -0.0009842, 0.0010973, 0.0081028, -0.0016040, -0.0223578, - -0.0216766, -0.0004641, 0.0428085, 0.1123919, -0.3718686, - -0.2045309, 0.2220577, 0.5596823, 0.5195034, 0.0590673}, + -0.0150512, 0.0464682, 0.0197355, 0.0066518, -0.0009842, + 0.0224292, -0.0499546, -0.0216153, -0.0073321, 0.0010973, + 0.9798815, -0.3953952, -0.1620217, -0.0547102, 0.0081028, + -0.0250764, 0.1073309, 0.0385223, 0.0117024, -0.0016040, + 0.0672349, 0.7910330, 0.4339866, 0.1506536, -0.0223578, + -0.0275909, 0.1752496, 0.3482654, 0.1415211, -0.0216766, + -0.0036978, -0.0281660, -0.1788390, -0.0195187, -0.0004641, + -0.0047748, -0.0501495, 0.4374275, -0.1853446, 0.0428085, + 0.0107653, 0.1053812, -1.5144490, -0.7145223, 0.1123919, + -0.0002960, 0.0016869, 0.0074049, 1.0112855, -0.3718686, + -0.0001154, 0.0006514, 0.0032468, 0.0005534, -0.2045309, + 0.0003552, -0.0020478, -0.0106815, 0.3298020, 0.2220577, + 0.0000034, -0.0000175, -0.0000746, 0.0003326, 0.5596823, + -0.0000021, 0.0000105, 0.0000434, -0.0001714, 0.5195034, + 0.0000008, -0.0000038, -0.0000155, 0.0000613, 0.0590673}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1931,30 +1330,14 @@ static const std::map k99l_anion{ 1.702362, 1.505340, 0.570910, 0.138072}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, std::vector{ - -0.0150512, 0.0224292, 0.9798815, -0.0250764, 0.0672349, - -0.0275909, -0.0036978, -0.0047748, 0.0107653, -0.0002960, - -0.0001154, 0.0003552, 0.0000034, -0.0000021, 0.0000008, - -0.0062682, -0.0132316, 0.3382369, 0.4181467, 0.3133550, - 0.0341586, -0.0006541, 0.0004972, 0.0000622, -0.0000914, - -0.0000003, 0.0000001, 0.0013195, 0.0058029, 0.1606932, - 0.1633238, 0.3038761, 0.3652525, 0.0936727, 0.0021795, - -0.0000003, 0.0464682, -0.0499546, -0.3953952, 0.1073309, - 0.7910330, 0.1752496, -0.0281660, -0.0501495, 0.1053812, - 0.0016869, 0.0006514, -0.0020478, -0.0000175, 0.0000105, - -0.0000038, -0.0041421, -0.0086167, 0.1716350, 0.2023561, - 0.3189967, -0.3328366, -0.7087529, -0.2493203, 0.0045788, - -0.0072511, 0.0000169, 0.0000007, 0.0197355, -0.0216153, - -0.1620217, 0.0385223, 0.4339866, 0.3482654, -0.1788390, - 0.4374275, -1.5144490, 0.0074049, 0.0032468, -0.0106815, - -0.0000746, 0.0000434, -0.0000155, -0.0014323, -0.0029817, - 0.0554268, 0.0631884, 0.1177236, -0.1625820, -0.2179102, - -0.3569470, -0.5197016, 1.6934874, 0.0062741, 0.0001394, - 0.0066518, -0.0073321, -0.0547102, 0.0117024, 0.1506536, - 0.1415211, -0.0195187, -0.1853446, -0.7145223, 1.0112855, - 0.0005534, 0.3298020, 0.0003326, -0.0001714, 0.0000613, - -0.0009842, 0.0010973, 0.0081028, -0.0016040, -0.0223578, - -0.0216766, -0.0004641, 0.0428085, 0.1123919, -0.3718686, - -0.2045309, 0.2220577, 0.5596823, 0.5195034, 0.0590673}, + -0.0062682, -0.0041421, -0.0014323, -0.0132316, -0.0086167, + -0.0029817, 0.3382369, 0.1716350, 0.0554268, 0.4181467, + 0.2023561, 0.0631884, 0.3133550, 0.3189967, 0.1177236, + 0.0341586, -0.3328366, -0.1625820, -0.0006541, -0.7087529, + -0.2179102, 0.0004972, -0.2493203, -0.3569470, 0.0000622, + 0.0045788, -0.5197016, -0.0000914, -0.0072511, 1.6934874, + -0.0000003, 0.0000169, 0.0062741, 0.0000001, 0.0000007, + 0.0001394}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1962,31 +1345,9 @@ static const std::map k99l_anion{ 7.156927, 5.245780, 3.674489, 2.119550, 0.138072}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3}, - std::vector{ - -0.0150512, 0.0224292, 0.9798815, -0.0250764, 0.0672349, - -0.0275909, -0.0036978, -0.0047748, 0.0107653, -0.0002960, - -0.0001154, 0.0003552, 0.0000034, -0.0000021, 0.0000008, - -0.0062682, -0.0132316, 0.3382369, 0.4181467, 0.3133550, - 0.0341586, -0.0006541, 0.0004972, 0.0000622, -0.0000914, - -0.0000003, 0.0000001, 0.0013195, 0.0058029, 0.1606932, - 0.1633238, 0.3038761, 0.3652525, 0.0936727, 0.0021795, - -0.0000003, 0.0464682, -0.0499546, -0.3953952, 0.1073309, - 0.7910330, 0.1752496, -0.0281660, -0.0501495, 0.1053812, - 0.0016869, 0.0006514, -0.0020478, -0.0000175, 0.0000105, - -0.0000038, -0.0041421, -0.0086167, 0.1716350, 0.2023561, - 0.3189967, -0.3328366, -0.7087529, -0.2493203, 0.0045788, - -0.0072511, 0.0000169, 0.0000007, 0.0197355, -0.0216153, - -0.1620217, 0.0385223, 0.4339866, 0.3482654, -0.1788390, - 0.4374275, -1.5144490, 0.0074049, 0.0032468, -0.0106815, - -0.0000746, 0.0000434, -0.0000155, -0.0014323, -0.0029817, - 0.0554268, 0.0631884, 0.1177236, -0.1625820, -0.2179102, - -0.3569470, -0.5197016, 1.6934874, 0.0062741, 0.0001394, - 0.0066518, -0.0073321, -0.0547102, 0.0117024, 0.1506536, - 0.1415211, -0.0195187, -0.1853446, -0.7145223, 1.0112855, - 0.0005534, 0.3298020, 0.0003326, -0.0001714, 0.0000613, - -0.0009842, 0.0010973, 0.0081028, -0.0016040, -0.0223578, - -0.0216766, -0.0004641, 0.0428085, 0.1123919, -0.3718686, - -0.2045309, 0.2220577, 0.5596823, 0.5195034, 0.0590673}, + std::vector{0.0013195, 0.0058029, 0.1606932, 0.1633238, + 0.3038761, 0.3652525, 0.0936727, 0.0021795, + -0.0000003}, std::vector{5}, std::vector{5})})}, {38, SlaterTypeAtom(38, std::vector{})}, {39, @@ -2011,37 +1372,21 @@ static const std::map k99l_anion{ 0.079350}, std::vector{1, 3, 1, 4, 2, 3, 4, 3, 2, 2, 2, 2, 2, 1, 1}, std::vector{ - -0.0182754, 0.0243727, 0.9790433, -0.0266879, 0.0719088, - -0.0278726, -0.0031684, -0.0037266, 0.0090488, -0.0001155, - 0.0001078, -0.0000130, 0.0000011, -0.0000007, 0.0000000, - -0.0124540, -0.0161212, -0.1094917, 0.9316712, 0.2280771, - 0.0055852, 0.0039026, -0.0008232, -0.0001255, 0.0001908, - 0.0000164, -0.0000101, 0.0000041, -0.0000012, 0.0008979, - 0.0048905, 0.1768026, 0.0054093, 0.5271644, 0.2202650, - 0.1622557, 0.0026656, 0.0000865, -0.0000387, 0.0000245, - -0.0000007, 0.0454548, -0.0480450, -0.3928103, 0.1064778, - 0.6999329, 0.2565795, -0.0368348, -0.0587894, 0.1321206, - 0.0033798, -0.0029259, 0.0003116, -0.0000271, 0.0000173, - -0.0000010, 0.0168758, 0.0208868, 0.1110579, -0.5058391, - -0.1510063, 0.1775923, 0.7067569, 0.2842479, -0.0029711, - 0.0063396, 0.0000677, -0.0000524, 0.0000239, -0.0000061, - -0.0001963, -0.0010802, -0.0412242, -0.0102746, -0.0965388, - -0.0770593, -0.0304051, 0.2790049, 0.5038534, 0.3291778, - 0.0507976, 0.0006043, -0.0193772, 0.0210051, 0.1631921, - -0.0359939, -0.3825725, -0.3734493, 0.2569323, -0.1714163, - 1.1670834, -0.0119384, 0.0137110, -0.0011536, 0.0001081, - -0.0000709, 0.0000041, -0.0066349, -0.0081255, -0.0433734, - 0.1754897, 0.0512243, -0.1022261, -0.2325234, -0.4365526, - -0.2517369, 1.4699018, 0.0023821, 0.0013401, -0.0005530, - 0.0001216, 0.0070922, -0.0077223, -0.0599715, 0.0117869, - 0.1422969, 0.1619456, -0.0464669, -0.3649806, -0.5908750, - -0.9124118, 2.1367505, 0.1475888, -0.0005864, 0.0004481, - -0.0000220, 0.0010146, 0.0012440, 0.0066175, -0.0264212, - -0.0075245, 0.0157515, 0.0351708, 0.0717711, 0.0291959, - -0.2529652, 0.2172600, 0.4515458, 0.4531274, 0.0591973, - -0.0016404, 0.0018058, 0.0140366, -0.0023834, -0.0384671, - -0.0407286, 0.0068044, 0.1339473, 0.1408412, -0.1480929, - -0.0086859, -0.5999492, 0.6069211, 0.6250722, 0.0028749}, + -0.0182754, 0.0454548, -0.0193772, 0.0070922, -0.0016404, + 0.0243727, -0.0480450, 0.0210051, -0.0077223, 0.0018058, + 0.9790433, -0.3928103, 0.1631921, -0.0599715, 0.0140366, + -0.0266879, 0.1064778, -0.0359939, 0.0117869, -0.0023834, + 0.0719088, 0.6999329, -0.3825725, 0.1422969, -0.0384671, + -0.0278726, 0.2565795, -0.3734493, 0.1619456, -0.0407286, + -0.0031684, -0.0368348, 0.2569323, -0.0464669, 0.0068044, + -0.0037266, -0.0587894, -0.1714163, -0.3649806, 0.1339473, + 0.0090488, 0.1321206, 1.1670834, -0.5908750, 0.1408412, + -0.0001155, 0.0033798, -0.0119384, -0.9124118, -0.1480929, + 0.0001078, -0.0029259, 0.0137110, 2.1367505, -0.0086859, + -0.0000130, 0.0003116, -0.0011536, 0.1475888, -0.5999492, + 0.0000011, -0.0000271, 0.0001081, -0.0005864, 0.6069211, + -0.0000007, 0.0000173, -0.0000709, 0.0004481, 0.6250722, + 0.0000000, -0.0000010, 0.0000041, -0.0000220, 0.0028749}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2052,37 +1397,18 @@ static const std::map k99l_anion{ 0.192877, 0.079350}, std::vector{2, 3, 3, 2, 3, 3, 3, 3, 4, 2, 4, 3, 2, 2}, std::vector{ - -0.0182754, 0.0243727, 0.9790433, -0.0266879, 0.0719088, - -0.0278726, -0.0031684, -0.0037266, 0.0090488, -0.0001155, - 0.0001078, -0.0000130, 0.0000011, -0.0000007, 0.0000000, - -0.0124540, -0.0161212, -0.1094917, 0.9316712, 0.2280771, - 0.0055852, 0.0039026, -0.0008232, -0.0001255, 0.0001908, - 0.0000164, -0.0000101, 0.0000041, -0.0000012, 0.0008979, - 0.0048905, 0.1768026, 0.0054093, 0.5271644, 0.2202650, - 0.1622557, 0.0026656, 0.0000865, -0.0000387, 0.0000245, - -0.0000007, 0.0454548, -0.0480450, -0.3928103, 0.1064778, - 0.6999329, 0.2565795, -0.0368348, -0.0587894, 0.1321206, - 0.0033798, -0.0029259, 0.0003116, -0.0000271, 0.0000173, - -0.0000010, 0.0168758, 0.0208868, 0.1110579, -0.5058391, - -0.1510063, 0.1775923, 0.7067569, 0.2842479, -0.0029711, - 0.0063396, 0.0000677, -0.0000524, 0.0000239, -0.0000061, - -0.0001963, -0.0010802, -0.0412242, -0.0102746, -0.0965388, - -0.0770593, -0.0304051, 0.2790049, 0.5038534, 0.3291778, - 0.0507976, 0.0006043, -0.0193772, 0.0210051, 0.1631921, - -0.0359939, -0.3825725, -0.3734493, 0.2569323, -0.1714163, - 1.1670834, -0.0119384, 0.0137110, -0.0011536, 0.0001081, - -0.0000709, 0.0000041, -0.0066349, -0.0081255, -0.0433734, - 0.1754897, 0.0512243, -0.1022261, -0.2325234, -0.4365526, - -0.2517369, 1.4699018, 0.0023821, 0.0013401, -0.0005530, - 0.0001216, 0.0070922, -0.0077223, -0.0599715, 0.0117869, - 0.1422969, 0.1619456, -0.0464669, -0.3649806, -0.5908750, - -0.9124118, 2.1367505, 0.1475888, -0.0005864, 0.0004481, - -0.0000220, 0.0010146, 0.0012440, 0.0066175, -0.0264212, - -0.0075245, 0.0157515, 0.0351708, 0.0717711, 0.0291959, - -0.2529652, 0.2172600, 0.4515458, 0.4531274, 0.0591973, - -0.0016404, 0.0018058, 0.0140366, -0.0023834, -0.0384671, - -0.0407286, 0.0068044, 0.1339473, 0.1408412, -0.1480929, - -0.0086859, -0.5999492, 0.6069211, 0.6250722, 0.0028749}, + -0.0124540, 0.0168758, -0.0066349, 0.0010146, -0.0161212, + 0.0208868, -0.0081255, 0.0012440, -0.1094917, 0.1110579, + -0.0433734, 0.0066175, 0.9316712, -0.5058391, 0.1754897, + -0.0264212, 0.2280771, -0.1510063, 0.0512243, -0.0075245, + 0.0055852, 0.1775923, -0.1022261, 0.0157515, 0.0039026, + 0.7067569, -0.2325234, 0.0351708, -0.0008232, 0.2842479, + -0.4365526, 0.0717711, -0.0001255, -0.0029711, -0.2517369, + 0.0291959, 0.0001908, 0.0063396, 1.4699018, -0.2529652, + 0.0000164, 0.0000677, 0.0023821, 0.2172600, -0.0000101, + -0.0000524, 0.0013401, 0.4515458, 0.0000041, 0.0000239, + -0.0005530, 0.4531274, -0.0000012, -0.0000061, 0.0001216, + 0.0591973}, std::vector{3, 3, 3, 1}, std::vector{3, 3, 3, 0}), SlaterTypeAtomicShell( 2, @@ -2091,37 +1417,11 @@ static const std::map k99l_anion{ 1.539634, 0.923170, 0.533884, 0.079350}, std::vector{3, 4, 3, 4, 3, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - -0.0182754, 0.0243727, 0.9790433, -0.0266879, 0.0719088, - -0.0278726, -0.0031684, -0.0037266, 0.0090488, -0.0001155, - 0.0001078, -0.0000130, 0.0000011, -0.0000007, 0.0000000, - -0.0124540, -0.0161212, -0.1094917, 0.9316712, 0.2280771, - 0.0055852, 0.0039026, -0.0008232, -0.0001255, 0.0001908, - 0.0000164, -0.0000101, 0.0000041, -0.0000012, 0.0008979, - 0.0048905, 0.1768026, 0.0054093, 0.5271644, 0.2202650, - 0.1622557, 0.0026656, 0.0000865, -0.0000387, 0.0000245, - -0.0000007, 0.0454548, -0.0480450, -0.3928103, 0.1064778, - 0.6999329, 0.2565795, -0.0368348, -0.0587894, 0.1321206, - 0.0033798, -0.0029259, 0.0003116, -0.0000271, 0.0000173, - -0.0000010, 0.0168758, 0.0208868, 0.1110579, -0.5058391, - -0.1510063, 0.1775923, 0.7067569, 0.2842479, -0.0029711, - 0.0063396, 0.0000677, -0.0000524, 0.0000239, -0.0000061, - -0.0001963, -0.0010802, -0.0412242, -0.0102746, -0.0965388, - -0.0770593, -0.0304051, 0.2790049, 0.5038534, 0.3291778, - 0.0507976, 0.0006043, -0.0193772, 0.0210051, 0.1631921, - -0.0359939, -0.3825725, -0.3734493, 0.2569323, -0.1714163, - 1.1670834, -0.0119384, 0.0137110, -0.0011536, 0.0001081, - -0.0000709, 0.0000041, -0.0066349, -0.0081255, -0.0433734, - 0.1754897, 0.0512243, -0.1022261, -0.2325234, -0.4365526, - -0.2517369, 1.4699018, 0.0023821, 0.0013401, -0.0005530, - 0.0001216, 0.0070922, -0.0077223, -0.0599715, 0.0117869, - 0.1422969, 0.1619456, -0.0464669, -0.3649806, -0.5908750, - -0.9124118, 2.1367505, 0.1475888, -0.0005864, 0.0004481, - -0.0000220, 0.0010146, 0.0012440, 0.0066175, -0.0264212, - -0.0075245, 0.0157515, 0.0351708, 0.0717711, 0.0291959, - -0.2529652, 0.2172600, 0.4515458, 0.4531274, 0.0591973, - -0.0016404, 0.0018058, 0.0140366, -0.0023834, -0.0384671, - -0.0407286, 0.0068044, 0.1339473, 0.1408412, -0.1480929, - -0.0086859, -0.5999492, 0.6069211, 0.6250722, 0.0028749}, + 0.0008979, -0.0001963, 0.0048905, -0.0010802, 0.1768026, + -0.0412242, 0.0054093, -0.0102746, 0.5271644, -0.0965388, + 0.2202650, -0.0770593, 0.1622557, -0.0304051, 0.0026656, + 0.2790049, 0.0000865, 0.5038534, -0.0000387, 0.3291778, + 0.0000245, 0.0507976, -0.0000007, 0.0006043}, std::vector{5, 1}, std::vector{5, 0})})}, {40, SlaterTypeAtom( @@ -2144,33 +1444,21 @@ static const std::map k99l_anion{ 0.366699, 0.186704}, std::vector{1, 3, 1, 4, 2, 3, 4, 3, 2, 2, 2, 2, 2, 2, 1}, std::vector{ - -0.0197051, 0.0251466, 0.9787454, -0.0274623, 0.0744913, - -0.0287005, -0.0030744, -0.0031680, 0.0085295, -0.0000634, - 0.0000252, -0.0000056, 0.0000002, -0.0000001, 0.0000000, - -0.0030051, -0.0072010, 0.3214929, 0.3844645, 0.3227414, - 0.0615132, 0.0016671, -0.0002697, -0.0001622, 0.0001902, - 0.0000087, -0.0000017, 0.0008059, 0.0044072, 0.0821292, - 0.1100197, 0.5690147, 0.2165166, 0.1095572, 0.0030234, - 0.0000887, 0.0000807, 0.0000054, 0.0000011, 0.0452642, - -0.0472109, -0.3920777, 0.1059963, 0.6707022, 0.2811478, - -0.0385862, -0.0556716, 0.1355351, 0.0012005, -0.0004107, - 0.0000800, -0.0000050, 0.0000042, -0.0000024, -0.0023612, - -0.0055707, 0.1701449, 0.1914235, 0.3291544, -0.2437134, - -0.7618044, -0.2794925, 0.0040894, -0.0069743, 0.0000028, - 0.0000015, -0.0001893, -0.0010483, -0.0048241, -0.0467264, - -0.1193854, -0.0843227, -0.0227410, 0.2301344, 0.4476480, - 0.3855142, 0.1184603, 0.0008638, -0.0193672, 0.0207317, - 0.1639758, -0.0357500, -0.3660594, -0.3790909, 0.2790722, - -0.0169612, 0.9874193, 0.0015454, 0.0044455, -0.0003575, - 0.0000420, -0.0000335, 0.0000189, -0.0010139, -0.0023878, - 0.0660290, 0.0715090, 0.1489441, -0.1672794, -0.2769802, - -0.4809022, -0.7835793, 2.0272951, 0.0050135, 0.0000241, - 0.0072202, -0.0077793, -0.0614383, 0.0117295, 0.1370423, - 0.1671284, -0.0412189, -0.4668059, -0.4789560, -0.2084663, - 1.3595031, 0.1965534, 0.0002784, 0.0000454, -0.0000393, - -0.0013063, 0.0014301, 0.0111611, -0.0018523, -0.0253373, - -0.0318586, -0.0009738, 0.1262526, 0.0992254, -0.0134847, - -0.1736661, -0.2657894, 0.4874538, 0.4249767, 0.2309974}, + -0.0197051, 0.0452642, -0.0193672, 0.0072202, -0.0013063, + 0.0251466, -0.0472109, 0.0207317, -0.0077793, 0.0014301, + 0.9787454, -0.3920777, 0.1639758, -0.0614383, 0.0111611, + -0.0274623, 0.1059963, -0.0357500, 0.0117295, -0.0018523, + 0.0744913, 0.6707022, -0.3660594, 0.1370423, -0.0253373, + -0.0287005, 0.2811478, -0.3790909, 0.1671284, -0.0318586, + -0.0030744, -0.0385862, 0.2790722, -0.0412189, -0.0009738, + -0.0031680, -0.0556716, -0.0169612, -0.4668059, 0.1262526, + 0.0085295, 0.1355351, 0.9874193, -0.4789560, 0.0992254, + -0.0000634, 0.0012005, 0.0015454, -0.2084663, -0.0134847, + 0.0000252, -0.0004107, 0.0044455, 1.3595031, -0.1736661, + -0.0000056, 0.0000800, -0.0003575, 0.1965534, -0.2657894, + 0.0000002, -0.0000050, 0.0000420, 0.0002784, 0.4874538, + -0.0000001, 0.0000042, -0.0000335, 0.0000454, 0.4249767, + 0.0000000, -0.0000024, 0.0000189, -0.0000393, 0.2309974}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2180,33 +1468,14 @@ static const std::map k99l_anion{ 2.061198, 1.843327, 0.677908, 0.186704}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, std::vector{ - -0.0197051, 0.0251466, 0.9787454, -0.0274623, 0.0744913, - -0.0287005, -0.0030744, -0.0031680, 0.0085295, -0.0000634, - 0.0000252, -0.0000056, 0.0000002, -0.0000001, 0.0000000, - -0.0030051, -0.0072010, 0.3214929, 0.3844645, 0.3227414, - 0.0615132, 0.0016671, -0.0002697, -0.0001622, 0.0001902, - 0.0000087, -0.0000017, 0.0008059, 0.0044072, 0.0821292, - 0.1100197, 0.5690147, 0.2165166, 0.1095572, 0.0030234, - 0.0000887, 0.0000807, 0.0000054, 0.0000011, 0.0452642, - -0.0472109, -0.3920777, 0.1059963, 0.6707022, 0.2811478, - -0.0385862, -0.0556716, 0.1355351, 0.0012005, -0.0004107, - 0.0000800, -0.0000050, 0.0000042, -0.0000024, -0.0023612, - -0.0055707, 0.1701449, 0.1914235, 0.3291544, -0.2437134, - -0.7618044, -0.2794925, 0.0040894, -0.0069743, 0.0000028, - 0.0000015, -0.0001893, -0.0010483, -0.0048241, -0.0467264, - -0.1193854, -0.0843227, -0.0227410, 0.2301344, 0.4476480, - 0.3855142, 0.1184603, 0.0008638, -0.0193672, 0.0207317, - 0.1639758, -0.0357500, -0.3660594, -0.3790909, 0.2790722, - -0.0169612, 0.9874193, 0.0015454, 0.0044455, -0.0003575, - 0.0000420, -0.0000335, 0.0000189, -0.0010139, -0.0023878, - 0.0660290, 0.0715090, 0.1489441, -0.1672794, -0.2769802, - -0.4809022, -0.7835793, 2.0272951, 0.0050135, 0.0000241, - 0.0072202, -0.0077793, -0.0614383, 0.0117295, 0.1370423, - 0.1671284, -0.0412189, -0.4668059, -0.4789560, -0.2084663, - 1.3595031, 0.1965534, 0.0002784, 0.0000454, -0.0000393, - -0.0013063, 0.0014301, 0.0111611, -0.0018523, -0.0253373, - -0.0318586, -0.0009738, 0.1262526, 0.0992254, -0.0134847, - -0.1736661, -0.2657894, 0.4874538, 0.4249767, 0.2309974}, + -0.0030051, -0.0023612, -0.0010139, -0.0072010, -0.0055707, + -0.0023878, 0.3214929, 0.1701449, 0.0660290, 0.3844645, + 0.1914235, 0.0715090, 0.3227414, 0.3291544, 0.1489441, + 0.0615132, -0.2437134, -0.1672794, 0.0016671, -0.7618044, + -0.2769802, -0.0002697, -0.2794925, -0.4809022, -0.0001622, + 0.0040894, -0.7835793, 0.0001902, -0.0069743, 2.0272951, + 0.0000087, 0.0000028, 0.0050135, -0.0000017, 0.0000015, + 0.0000241}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2215,33 +1484,11 @@ static const std::map k99l_anion{ 1.857180, 1.129865, 0.668007, 0.186704}, std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - -0.0197051, 0.0251466, 0.9787454, -0.0274623, 0.0744913, - -0.0287005, -0.0030744, -0.0031680, 0.0085295, -0.0000634, - 0.0000252, -0.0000056, 0.0000002, -0.0000001, 0.0000000, - -0.0030051, -0.0072010, 0.3214929, 0.3844645, 0.3227414, - 0.0615132, 0.0016671, -0.0002697, -0.0001622, 0.0001902, - 0.0000087, -0.0000017, 0.0008059, 0.0044072, 0.0821292, - 0.1100197, 0.5690147, 0.2165166, 0.1095572, 0.0030234, - 0.0000887, 0.0000807, 0.0000054, 0.0000011, 0.0452642, - -0.0472109, -0.3920777, 0.1059963, 0.6707022, 0.2811478, - -0.0385862, -0.0556716, 0.1355351, 0.0012005, -0.0004107, - 0.0000800, -0.0000050, 0.0000042, -0.0000024, -0.0023612, - -0.0055707, 0.1701449, 0.1914235, 0.3291544, -0.2437134, - -0.7618044, -0.2794925, 0.0040894, -0.0069743, 0.0000028, - 0.0000015, -0.0001893, -0.0010483, -0.0048241, -0.0467264, - -0.1193854, -0.0843227, -0.0227410, 0.2301344, 0.4476480, - 0.3855142, 0.1184603, 0.0008638, -0.0193672, 0.0207317, - 0.1639758, -0.0357500, -0.3660594, -0.3790909, 0.2790722, - -0.0169612, 0.9874193, 0.0015454, 0.0044455, -0.0003575, - 0.0000420, -0.0000335, 0.0000189, -0.0010139, -0.0023878, - 0.0660290, 0.0715090, 0.1489441, -0.1672794, -0.2769802, - -0.4809022, -0.7835793, 2.0272951, 0.0050135, 0.0000241, - 0.0072202, -0.0077793, -0.0614383, 0.0117295, 0.1370423, - 0.1671284, -0.0412189, -0.4668059, -0.4789560, -0.2084663, - 1.3595031, 0.1965534, 0.0002784, 0.0000454, -0.0000393, - -0.0013063, 0.0014301, 0.0111611, -0.0018523, -0.0253373, - -0.0318586, -0.0009738, 0.1262526, 0.0992254, -0.0134847, - -0.1736661, -0.2657894, 0.4874538, 0.4249767, 0.2309974}, + 0.0008059, -0.0001893, 0.0044072, -0.0010483, 0.0821292, + -0.0048241, 0.1100197, -0.0467264, 0.5690147, -0.1193854, + 0.2165166, -0.0843227, 0.1095572, -0.0227410, 0.0030234, + 0.2301344, 0.0000887, 0.4476480, 0.0000807, 0.3855142, + 0.0000054, 0.1184603, 0.0000011, 0.0008638}, std::vector{5, 3}, std::vector{5, 0})})}, {41, SlaterTypeAtom( @@ -2264,33 +1511,21 @@ static const std::map k99l_anion{ 0.373352, 0.186523}, std::vector{1, 3, 1, 4, 2, 3, 4, 3, 2, 2, 2, 2, 2, 2, 1}, std::vector{ - -0.0205455, 0.0256215, 0.9780452, -0.0282982, 0.0770330, - -0.0293059, -0.0030107, -0.0029777, 0.0082630, -0.0000170, - 0.0000100, 0.0000000, -0.0000002, 0.0000003, -0.0000002, - -0.0045591, -0.0098892, 0.3242591, 0.3821090, 0.2756111, - 0.1067299, 0.0026266, -0.0003100, -0.0000747, 0.0000724, - 0.0000040, -0.0000007, 0.0007886, 0.0042106, 0.0306833, - 0.1788440, 0.5782014, 0.1831509, 0.1112117, 0.0025507, - 0.0001239, 0.0000291, 0.0000159, -0.0000005, 0.0444095, - -0.0463009, -0.3905523, 0.1052952, 0.6398451, 0.3067306, - -0.0429903, -0.0574503, 0.1466040, 0.0012885, -0.0006233, - 0.0000966, -0.0000043, 0.0000035, -0.0000019, -0.0036751, - -0.0078177, 0.1866532, 0.2068725, 0.3441840, -0.2546100, - -0.7715525, -0.2972796, 0.0047976, -0.0082080, -0.0000033, - 0.0000025, -0.0002121, -0.0011547, -0.0003048, -0.0597304, - -0.1395082, -0.0973164, 0.0009345, 0.3030998, 0.4631073, - 0.3235849, 0.0737649, 0.0002410, -0.0190613, 0.0204248, - 0.1643599, -0.0352373, -0.3486597, -0.3859970, 0.3038131, - 0.0556090, 0.8846437, 0.0024238, 0.0043749, -0.0001634, - 0.0000342, -0.0000270, 0.0000150, -0.0017471, -0.0037126, - 0.0804228, 0.0856723, 0.1775524, -0.2024140, -0.2902968, - -0.5140535, -0.7846228, 2.0491495, 0.0048972, 0.0000504, - 0.0072548, -0.0078252, -0.0629156, 0.0117639, 0.1318855, - 0.1727030, -0.0455898, -0.5549741, -0.4477064, -0.2632190, - 1.4044997, 0.2553177, 0.0003490, -0.0000293, 0.0000010, - -0.0012790, 0.0014018, 0.0111381, -0.0018104, -0.0236862, - -0.0320344, -0.0004446, 0.1400280, 0.0886842, -0.0183359, - -0.1537283, -0.2690566, 0.4770890, 0.4301772, 0.2310141}, + -0.0205455, 0.0444095, -0.0190613, 0.0072548, -0.0012790, + 0.0256215, -0.0463009, 0.0204248, -0.0078252, 0.0014018, + 0.9780452, -0.3905523, 0.1643599, -0.0629156, 0.0111381, + -0.0282982, 0.1052952, -0.0352373, 0.0117639, -0.0018104, + 0.0770330, 0.6398451, -0.3486597, 0.1318855, -0.0236862, + -0.0293059, 0.3067306, -0.3859970, 0.1727030, -0.0320344, + -0.0030107, -0.0429903, 0.3038131, -0.0455898, -0.0004446, + -0.0029777, -0.0574503, 0.0556090, -0.5549741, 0.1400280, + 0.0082630, 0.1466040, 0.8846437, -0.4477064, 0.0886842, + -0.0000170, 0.0012885, 0.0024238, -0.2632190, -0.0183359, + 0.0000100, -0.0006233, 0.0043749, 1.4044997, -0.1537283, + 0.0000000, 0.0000966, -0.0001634, 0.2553177, -0.2690566, + -0.0000002, -0.0000043, 0.0000342, 0.0003490, 0.4770890, + 0.0000003, 0.0000035, -0.0000270, -0.0000293, 0.4301772, + -0.0000002, -0.0000019, 0.0000150, 0.0000010, 0.2310141}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2300,33 +1535,14 @@ static const std::map k99l_anion{ 2.204689, 1.967866, 0.739804, 0.186523}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, std::vector{ - -0.0205455, 0.0256215, 0.9780452, -0.0282982, 0.0770330, - -0.0293059, -0.0030107, -0.0029777, 0.0082630, -0.0000170, - 0.0000100, 0.0000000, -0.0000002, 0.0000003, -0.0000002, - -0.0045591, -0.0098892, 0.3242591, 0.3821090, 0.2756111, - 0.1067299, 0.0026266, -0.0003100, -0.0000747, 0.0000724, - 0.0000040, -0.0000007, 0.0007886, 0.0042106, 0.0306833, - 0.1788440, 0.5782014, 0.1831509, 0.1112117, 0.0025507, - 0.0001239, 0.0000291, 0.0000159, -0.0000005, 0.0444095, - -0.0463009, -0.3905523, 0.1052952, 0.6398451, 0.3067306, - -0.0429903, -0.0574503, 0.1466040, 0.0012885, -0.0006233, - 0.0000966, -0.0000043, 0.0000035, -0.0000019, -0.0036751, - -0.0078177, 0.1866532, 0.2068725, 0.3441840, -0.2546100, - -0.7715525, -0.2972796, 0.0047976, -0.0082080, -0.0000033, - 0.0000025, -0.0002121, -0.0011547, -0.0003048, -0.0597304, - -0.1395082, -0.0973164, 0.0009345, 0.3030998, 0.4631073, - 0.3235849, 0.0737649, 0.0002410, -0.0190613, 0.0204248, - 0.1643599, -0.0352373, -0.3486597, -0.3859970, 0.3038131, - 0.0556090, 0.8846437, 0.0024238, 0.0043749, -0.0001634, - 0.0000342, -0.0000270, 0.0000150, -0.0017471, -0.0037126, - 0.0804228, 0.0856723, 0.1775524, -0.2024140, -0.2902968, - -0.5140535, -0.7846228, 2.0491495, 0.0048972, 0.0000504, - 0.0072548, -0.0078252, -0.0629156, 0.0117639, 0.1318855, - 0.1727030, -0.0455898, -0.5549741, -0.4477064, -0.2632190, - 1.4044997, 0.2553177, 0.0003490, -0.0000293, 0.0000010, - -0.0012790, 0.0014018, 0.0111381, -0.0018104, -0.0236862, - -0.0320344, -0.0004446, 0.1400280, 0.0886842, -0.0183359, - -0.1537283, -0.2690566, 0.4770890, 0.4301772, 0.2310141}, + -0.0045591, -0.0036751, -0.0017471, -0.0098892, -0.0078177, + -0.0037126, 0.3242591, 0.1866532, 0.0804228, 0.3821090, + 0.2068725, 0.0856723, 0.2756111, 0.3441840, 0.1775524, + 0.1067299, -0.2546100, -0.2024140, 0.0026266, -0.7715525, + -0.2902968, -0.0003100, -0.2972796, -0.5140535, -0.0000747, + 0.0047976, -0.7846228, 0.0000724, -0.0082080, 2.0491495, + 0.0000040, -0.0000033, 0.0048972, -0.0000007, 0.0000025, + 0.0000504}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2335,33 +1551,11 @@ static const std::map k99l_anion{ 1.889005, 1.179953, 0.726010, 0.186523}, std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - -0.0205455, 0.0256215, 0.9780452, -0.0282982, 0.0770330, - -0.0293059, -0.0030107, -0.0029777, 0.0082630, -0.0000170, - 0.0000100, 0.0000000, -0.0000002, 0.0000003, -0.0000002, - -0.0045591, -0.0098892, 0.3242591, 0.3821090, 0.2756111, - 0.1067299, 0.0026266, -0.0003100, -0.0000747, 0.0000724, - 0.0000040, -0.0000007, 0.0007886, 0.0042106, 0.0306833, - 0.1788440, 0.5782014, 0.1831509, 0.1112117, 0.0025507, - 0.0001239, 0.0000291, 0.0000159, -0.0000005, 0.0444095, - -0.0463009, -0.3905523, 0.1052952, 0.6398451, 0.3067306, - -0.0429903, -0.0574503, 0.1466040, 0.0012885, -0.0006233, - 0.0000966, -0.0000043, 0.0000035, -0.0000019, -0.0036751, - -0.0078177, 0.1866532, 0.2068725, 0.3441840, -0.2546100, - -0.7715525, -0.2972796, 0.0047976, -0.0082080, -0.0000033, - 0.0000025, -0.0002121, -0.0011547, -0.0003048, -0.0597304, - -0.1395082, -0.0973164, 0.0009345, 0.3030998, 0.4631073, - 0.3235849, 0.0737649, 0.0002410, -0.0190613, 0.0204248, - 0.1643599, -0.0352373, -0.3486597, -0.3859970, 0.3038131, - 0.0556090, 0.8846437, 0.0024238, 0.0043749, -0.0001634, - 0.0000342, -0.0000270, 0.0000150, -0.0017471, -0.0037126, - 0.0804228, 0.0856723, 0.1775524, -0.2024140, -0.2902968, - -0.5140535, -0.7846228, 2.0491495, 0.0048972, 0.0000504, - 0.0072548, -0.0078252, -0.0629156, 0.0117639, 0.1318855, - 0.1727030, -0.0455898, -0.5549741, -0.4477064, -0.2632190, - 1.4044997, 0.2553177, 0.0003490, -0.0000293, 0.0000010, - -0.0012790, 0.0014018, 0.0111381, -0.0018104, -0.0236862, - -0.0320344, -0.0004446, 0.1400280, 0.0886842, -0.0183359, - -0.1537283, -0.2690566, 0.4770890, 0.4301772, 0.2310141}, + 0.0007886, -0.0002121, 0.0042106, -0.0011547, 0.0306833, + -0.0003048, 0.1788440, -0.0597304, 0.5782014, -0.1395082, + 0.1831509, -0.0973164, 0.1112117, 0.0009345, 0.0025507, + 0.3030998, 0.0001239, 0.4631073, 0.0000291, 0.3235849, + 0.0000159, 0.0737649, -0.0000005, 0.0002410}, std::vector{5, 4}, std::vector{5, 0})})}, {42, SlaterTypeAtom( @@ -2384,33 +1578,21 @@ static const std::map k99l_anion{ 0.379287, 0.185662}, std::vector{1, 3, 1, 4, 2, 3, 4, 3, 2, 2, 2, 2, 2, 2, 1}, std::vector{ - -0.0213710, 0.0267711, 0.9761296, -0.0293565, 0.0810435, - -0.0308380, -0.0032777, -0.0012007, 0.0078045, -0.0006231, - 0.0000261, -0.0000075, 0.0000005, -0.0000004, 0.0000002, - -0.0058081, -0.0118127, 0.3049834, 0.3639126, 0.2956090, - 0.1275620, 0.0017506, -0.0000057, 0.0000386, -0.0000898, - 0.0000004, -0.0000001, 0.0007861, 0.0041804, 0.0090645, - 0.1920552, 0.6094473, 0.1876679, 0.0819115, 0.0014811, - 0.0001400, -0.0000559, 0.0000104, -0.0000008, 0.0421866, - -0.0455240, -0.3864815, 0.1020802, 0.5941859, 0.3437923, - -0.0447979, -0.0377410, 0.1431093, -0.0012863, -0.0000459, - -0.0000176, 0.0000004, -0.0000002, 0.0000001, -0.0042985, - -0.0086949, 0.1688305, 0.1844057, 0.3179430, -0.1740115, - -0.7720077, -0.3098511, 0.0061042, -0.0103714, -0.0000169, - 0.0000039, -0.0002362, -0.0012839, 0.0038317, -0.0644005, - -0.1656614, -0.1183450, 0.0396706, 0.3553647, 0.4636800, - 0.2782379, 0.0465181, 0.0001190, -0.0181415, 0.0201565, - 0.1635538, -0.0336357, -0.3162384, -0.3881068, 0.2936241, - 0.3147814, 0.4532044, 0.1720172, 0.0044871, -0.0002503, - 0.0000391, -0.0000308, 0.0000170, -0.0020736, -0.0041973, - 0.0740938, 0.0767276, 0.1666213, -0.1686733, -0.2941074, - -0.5462047, -0.7423118, 2.0297033, 0.0058845, 0.0000907, - 0.0070173, -0.0078732, -0.0637235, 0.0110641, 0.1185503, - 0.1757280, -0.0254055, -0.4567790, 0.1472042, -0.8237343, - 1.3457781, 0.1807776, 0.0001479, 0.0000492, -0.0000363, - -0.0011926, 0.0013757, 0.0108980, -0.0014516, -0.0198315, - -0.0318419, -0.0136830, 0.1474970, -0.0012754, 0.0833306, - -0.2205734, -0.2000181, 0.4642576, 0.4373041, 0.2335787}, + -0.0213710, 0.0421866, -0.0181415, 0.0070173, -0.0011926, + 0.0267711, -0.0455240, 0.0201565, -0.0078732, 0.0013757, + 0.9761296, -0.3864815, 0.1635538, -0.0637235, 0.0108980, + -0.0293565, 0.1020802, -0.0336357, 0.0110641, -0.0014516, + 0.0810435, 0.5941859, -0.3162384, 0.1185503, -0.0198315, + -0.0308380, 0.3437923, -0.3881068, 0.1757280, -0.0318419, + -0.0032777, -0.0447979, 0.2936241, -0.0254055, -0.0136830, + -0.0012007, -0.0377410, 0.3147814, -0.4567790, 0.1474970, + 0.0078045, 0.1431093, 0.4532044, 0.1472042, -0.0012754, + -0.0006231, -0.0012863, 0.1720172, -0.8237343, 0.0833306, + 0.0000261, -0.0000459, 0.0044871, 1.3457781, -0.2205734, + -0.0000075, -0.0000176, -0.0002503, 0.1807776, -0.2000181, + 0.0000005, 0.0000004, 0.0000391, 0.0001479, 0.4642576, + -0.0000004, -0.0000002, -0.0000308, 0.0000492, 0.4373041, + 0.0000002, 0.0000001, 0.0000170, -0.0000363, 0.2335787}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2420,33 +1602,14 @@ static const std::map k99l_anion{ 2.368037, 2.109289, 0.851790, 0.185662}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, std::vector{ - -0.0213710, 0.0267711, 0.9761296, -0.0293565, 0.0810435, - -0.0308380, -0.0032777, -0.0012007, 0.0078045, -0.0006231, - 0.0000261, -0.0000075, 0.0000005, -0.0000004, 0.0000002, - -0.0058081, -0.0118127, 0.3049834, 0.3639126, 0.2956090, - 0.1275620, 0.0017506, -0.0000057, 0.0000386, -0.0000898, - 0.0000004, -0.0000001, 0.0007861, 0.0041804, 0.0090645, - 0.1920552, 0.6094473, 0.1876679, 0.0819115, 0.0014811, - 0.0001400, -0.0000559, 0.0000104, -0.0000008, 0.0421866, - -0.0455240, -0.3864815, 0.1020802, 0.5941859, 0.3437923, - -0.0447979, -0.0377410, 0.1431093, -0.0012863, -0.0000459, - -0.0000176, 0.0000004, -0.0000002, 0.0000001, -0.0042985, - -0.0086949, 0.1688305, 0.1844057, 0.3179430, -0.1740115, - -0.7720077, -0.3098511, 0.0061042, -0.0103714, -0.0000169, - 0.0000039, -0.0002362, -0.0012839, 0.0038317, -0.0644005, - -0.1656614, -0.1183450, 0.0396706, 0.3553647, 0.4636800, - 0.2782379, 0.0465181, 0.0001190, -0.0181415, 0.0201565, - 0.1635538, -0.0336357, -0.3162384, -0.3881068, 0.2936241, - 0.3147814, 0.4532044, 0.1720172, 0.0044871, -0.0002503, - 0.0000391, -0.0000308, 0.0000170, -0.0020736, -0.0041973, - 0.0740938, 0.0767276, 0.1666213, -0.1686733, -0.2941074, - -0.5462047, -0.7423118, 2.0297033, 0.0058845, 0.0000907, - 0.0070173, -0.0078732, -0.0637235, 0.0110641, 0.1185503, - 0.1757280, -0.0254055, -0.4567790, 0.1472042, -0.8237343, - 1.3457781, 0.1807776, 0.0001479, 0.0000492, -0.0000363, - -0.0011926, 0.0013757, 0.0108980, -0.0014516, -0.0198315, - -0.0318419, -0.0136830, 0.1474970, -0.0012754, 0.0833306, - -0.2205734, -0.2000181, 0.4642576, 0.4373041, 0.2335787}, + -0.0058081, -0.0042985, -0.0020736, -0.0118127, -0.0086949, + -0.0041973, 0.3049834, 0.1688305, 0.0740938, 0.3639126, + 0.1844057, 0.0767276, 0.2956090, 0.3179430, 0.1666213, + 0.1275620, -0.1740115, -0.1686733, 0.0017506, -0.7720077, + -0.2941074, -0.0000057, -0.3098511, -0.5462047, 0.0000386, + 0.0061042, -0.7423118, -0.0000898, -0.0103714, 2.0297033, + 0.0000004, -0.0000169, 0.0058845, -0.0000001, 0.0000039, + 0.0000907}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2455,33 +1618,11 @@ static const std::map k99l_anion{ 1.947284, 1.238428, 0.779653, 0.185662}, std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - -0.0213710, 0.0267711, 0.9761296, -0.0293565, 0.0810435, - -0.0308380, -0.0032777, -0.0012007, 0.0078045, -0.0006231, - 0.0000261, -0.0000075, 0.0000005, -0.0000004, 0.0000002, - -0.0058081, -0.0118127, 0.3049834, 0.3639126, 0.2956090, - 0.1275620, 0.0017506, -0.0000057, 0.0000386, -0.0000898, - 0.0000004, -0.0000001, 0.0007861, 0.0041804, 0.0090645, - 0.1920552, 0.6094473, 0.1876679, 0.0819115, 0.0014811, - 0.0001400, -0.0000559, 0.0000104, -0.0000008, 0.0421866, - -0.0455240, -0.3864815, 0.1020802, 0.5941859, 0.3437923, - -0.0447979, -0.0377410, 0.1431093, -0.0012863, -0.0000459, - -0.0000176, 0.0000004, -0.0000002, 0.0000001, -0.0042985, - -0.0086949, 0.1688305, 0.1844057, 0.3179430, -0.1740115, - -0.7720077, -0.3098511, 0.0061042, -0.0103714, -0.0000169, - 0.0000039, -0.0002362, -0.0012839, 0.0038317, -0.0644005, - -0.1656614, -0.1183450, 0.0396706, 0.3553647, 0.4636800, - 0.2782379, 0.0465181, 0.0001190, -0.0181415, 0.0201565, - 0.1635538, -0.0336357, -0.3162384, -0.3881068, 0.2936241, - 0.3147814, 0.4532044, 0.1720172, 0.0044871, -0.0002503, - 0.0000391, -0.0000308, 0.0000170, -0.0020736, -0.0041973, - 0.0740938, 0.0767276, 0.1666213, -0.1686733, -0.2941074, - -0.5462047, -0.7423118, 2.0297033, 0.0058845, 0.0000907, - 0.0070173, -0.0078732, -0.0637235, 0.0110641, 0.1185503, - 0.1757280, -0.0254055, -0.4567790, 0.1472042, -0.8237343, - 1.3457781, 0.1807776, 0.0001479, 0.0000492, -0.0000363, - -0.0011926, 0.0013757, 0.0108980, -0.0014516, -0.0198315, - -0.0318419, -0.0136830, 0.1474970, -0.0012754, 0.0833306, - -0.2205734, -0.2000181, 0.4642576, 0.4373041, 0.2335787}, + 0.0007861, -0.0002362, 0.0041804, -0.0012839, 0.0090645, + 0.0038317, 0.1920552, -0.0644005, 0.6094473, -0.1656614, + 0.1876679, -0.1183450, 0.0819115, 0.0396706, 0.0014811, + 0.3553647, 0.0001400, 0.4636800, -0.0000559, 0.2782379, + 0.0000104, 0.0465181, -0.0000008, 0.0001190}, std::vector{5, 5}, std::vector{5, 0})})}, {43, SlaterTypeAtom( @@ -2505,33 +1646,21 @@ static const std::map k99l_anion{ 0.191237}, std::vector{1, 3, 1, 4, 2, 3, 3, 3, 2, 4, 2, 2, 2, 2, 1}, std::vector{ - 0.0243485, -0.0289138, -0.9712891, 0.0348639, -0.0971986, - 0.0375744, 0.0117379, 0.0038239, -0.0192551, -0.0000663, - 0.0000505, 0.0000486, -0.0000020, 0.0000017, -0.0000010, - -0.0066817, -0.0128774, 0.2885507, 0.3455475, 0.3138828, - 0.1461839, 0.0007761, 0.0003568, 0.0001805, -0.0002915, - -0.0000045, 0.0000004, 0.0008472, 0.0043093, 0.0004270, - 0.1955331, 0.6242047, 0.1788231, 0.0772024, 0.0018975, - 0.0001273, 0.0000808, 0.0000100, 0.0000000, 0.0389377, - -0.0416455, -0.3776308, 0.0982839, 0.4888660, 0.4036611, - -0.2096826, -0.0870840, 0.3813834, -0.0006892, 0.0021103, - 0.0001057, 0.0000007, -0.0000014, 0.0000009, -0.0047041, - -0.0090929, 0.1550686, 0.1665313, 0.2998679, -0.1118537, - -0.7756982, -0.3172883, 0.0072250, -0.0122801, -0.0000327, - 0.0000048, -0.0002818, -0.0014661, 0.0050921, -0.0665411, - -0.1848279, -0.1371490, 0.0724655, 0.3989416, 0.4524227, - 0.2492072, 0.0389424, 0.0000978, -0.0168266, 0.0185653, - 0.1607656, -0.0333496, -0.1994818, -0.3510232, 1.0830379, - 0.3951767, -0.3374335, 0.0004232, 0.0051256, 0.0003456, - 0.0000229, -0.0000169, 0.0000092, -0.0022851, -0.0044197, - 0.0689589, 0.0696676, 0.1580529, -0.1406968, -0.3016106, - -0.5749762, -0.7069047, 2.0163096, 0.0079077, 0.0000933, - 0.0065729, -0.0073903, -0.0636049, 0.0102854, 0.0865790, - 0.1717656, -0.2518218, -0.7946260, -0.1494111, 0.1703339, - 0.9448810, 0.4570704, 0.0006257, -0.0002252, 0.0001026, - -0.0011148, 0.0012723, 0.0108514, -0.0015012, -0.0159968, - -0.0312503, 0.0276461, 0.1691449, 0.0397904, 0.0105701, - -0.1241593, -0.3172773, 0.4641094, 0.4343993, 0.2330159}, + 0.0243485, 0.0389377, -0.0168266, 0.0065729, -0.0011148, + -0.0289138, -0.0416455, 0.0185653, -0.0073903, 0.0012723, + -0.9712891, -0.3776308, 0.1607656, -0.0636049, 0.0108514, + 0.0348639, 0.0982839, -0.0333496, 0.0102854, -0.0015012, + -0.0971986, 0.4888660, -0.1994818, 0.0865790, -0.0159968, + 0.0375744, 0.4036611, -0.3510232, 0.1717656, -0.0312503, + 0.0117379, -0.2096826, 1.0830379, -0.2518218, 0.0276461, + 0.0038239, -0.0870840, 0.3951767, -0.7946260, 0.1691449, + -0.0192551, 0.3813834, -0.3374335, -0.1494111, 0.0397904, + -0.0000663, -0.0006892, 0.0004232, 0.1703339, 0.0105701, + 0.0000505, 0.0021103, 0.0051256, 0.9448810, -0.1241593, + 0.0000486, 0.0001057, 0.0003456, 0.4570704, -0.3172773, + -0.0000020, 0.0000007, 0.0000229, 0.0006257, 0.4641094, + 0.0000017, -0.0000014, -0.0000169, -0.0002252, 0.4343993, + -0.0000010, 0.0000009, 0.0000092, 0.0001026, 0.2330159}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2541,33 +1670,14 @@ static const std::map k99l_anion{ 2.531225, 2.252153, 0.965516, 0.191237}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, std::vector{ - 0.0243485, -0.0289138, -0.9712891, 0.0348639, -0.0971986, - 0.0375744, 0.0117379, 0.0038239, -0.0192551, -0.0000663, - 0.0000505, 0.0000486, -0.0000020, 0.0000017, -0.0000010, - -0.0066817, -0.0128774, 0.2885507, 0.3455475, 0.3138828, - 0.1461839, 0.0007761, 0.0003568, 0.0001805, -0.0002915, - -0.0000045, 0.0000004, 0.0008472, 0.0043093, 0.0004270, - 0.1955331, 0.6242047, 0.1788231, 0.0772024, 0.0018975, - 0.0001273, 0.0000808, 0.0000100, 0.0000000, 0.0389377, - -0.0416455, -0.3776308, 0.0982839, 0.4888660, 0.4036611, - -0.2096826, -0.0870840, 0.3813834, -0.0006892, 0.0021103, - 0.0001057, 0.0000007, -0.0000014, 0.0000009, -0.0047041, - -0.0090929, 0.1550686, 0.1665313, 0.2998679, -0.1118537, - -0.7756982, -0.3172883, 0.0072250, -0.0122801, -0.0000327, - 0.0000048, -0.0002818, -0.0014661, 0.0050921, -0.0665411, - -0.1848279, -0.1371490, 0.0724655, 0.3989416, 0.4524227, - 0.2492072, 0.0389424, 0.0000978, -0.0168266, 0.0185653, - 0.1607656, -0.0333496, -0.1994818, -0.3510232, 1.0830379, - 0.3951767, -0.3374335, 0.0004232, 0.0051256, 0.0003456, - 0.0000229, -0.0000169, 0.0000092, -0.0022851, -0.0044197, - 0.0689589, 0.0696676, 0.1580529, -0.1406968, -0.3016106, - -0.5749762, -0.7069047, 2.0163096, 0.0079077, 0.0000933, - 0.0065729, -0.0073903, -0.0636049, 0.0102854, 0.0865790, - 0.1717656, -0.2518218, -0.7946260, -0.1494111, 0.1703339, - 0.9448810, 0.4570704, 0.0006257, -0.0002252, 0.0001026, - -0.0011148, 0.0012723, 0.0108514, -0.0015012, -0.0159968, - -0.0312503, 0.0276461, 0.1691449, 0.0397904, 0.0105701, - -0.1241593, -0.3172773, 0.4641094, 0.4343993, 0.2330159}, + -0.0066817, -0.0047041, -0.0022851, -0.0128774, -0.0090929, + -0.0044197, 0.2885507, 0.1550686, 0.0689589, 0.3455475, + 0.1665313, 0.0696676, 0.3138828, 0.2998679, 0.1580529, + 0.1461839, -0.1118537, -0.1406968, 0.0007761, -0.7756982, + -0.3016106, 0.0003568, -0.3172883, -0.5749762, 0.0001805, + 0.0072250, -0.7069047, -0.0002915, -0.0122801, 2.0163096, + -0.0000045, -0.0000327, 0.0079077, 0.0000004, 0.0000048, + 0.0000933}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2576,33 +1686,11 @@ static const std::map k99l_anion{ 1.997374, 1.264586, 0.796743, 0.191237}, std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0243485, -0.0289138, -0.9712891, 0.0348639, -0.0971986, - 0.0375744, 0.0117379, 0.0038239, -0.0192551, -0.0000663, - 0.0000505, 0.0000486, -0.0000020, 0.0000017, -0.0000010, - -0.0066817, -0.0128774, 0.2885507, 0.3455475, 0.3138828, - 0.1461839, 0.0007761, 0.0003568, 0.0001805, -0.0002915, - -0.0000045, 0.0000004, 0.0008472, 0.0043093, 0.0004270, - 0.1955331, 0.6242047, 0.1788231, 0.0772024, 0.0018975, - 0.0001273, 0.0000808, 0.0000100, 0.0000000, 0.0389377, - -0.0416455, -0.3776308, 0.0982839, 0.4888660, 0.4036611, - -0.2096826, -0.0870840, 0.3813834, -0.0006892, 0.0021103, - 0.0001057, 0.0000007, -0.0000014, 0.0000009, -0.0047041, - -0.0090929, 0.1550686, 0.1665313, 0.2998679, -0.1118537, - -0.7756982, -0.3172883, 0.0072250, -0.0122801, -0.0000327, - 0.0000048, -0.0002818, -0.0014661, 0.0050921, -0.0665411, - -0.1848279, -0.1371490, 0.0724655, 0.3989416, 0.4524227, - 0.2492072, 0.0389424, 0.0000978, -0.0168266, 0.0185653, - 0.1607656, -0.0333496, -0.1994818, -0.3510232, 1.0830379, - 0.3951767, -0.3374335, 0.0004232, 0.0051256, 0.0003456, - 0.0000229, -0.0000169, 0.0000092, -0.0022851, -0.0044197, - 0.0689589, 0.0696676, 0.1580529, -0.1406968, -0.3016106, - -0.5749762, -0.7069047, 2.0163096, 0.0079077, 0.0000933, - 0.0065729, -0.0073903, -0.0636049, 0.0102854, 0.0865790, - 0.1717656, -0.2518218, -0.7946260, -0.1494111, 0.1703339, - 0.9448810, 0.4570704, 0.0006257, -0.0002252, 0.0001026, - -0.0011148, 0.0012723, 0.0108514, -0.0015012, -0.0159968, - -0.0312503, 0.0276461, 0.1691449, 0.0397904, 0.0105701, - -0.1241593, -0.3172773, 0.4641094, 0.4343993, 0.2330159}, + 0.0008472, -0.0002818, 0.0043093, -0.0014661, 0.0004270, + 0.0050921, 0.1955331, -0.0665411, 0.6242047, -0.1848279, + 0.1788231, -0.1371490, 0.0772024, 0.0724655, 0.0018975, + 0.3989416, 0.0001273, 0.4524227, 0.0000808, 0.2492072, + 0.0000100, 0.0389424, 0.0000000, 0.0000978}, std::vector{5, 5}, std::vector{5, 1})})}, {44, SlaterTypeAtom( @@ -2625,33 +1713,21 @@ static const std::map k99l_anion{ 0.401619, 0.194084}, std::vector{1, 3, 1, 4, 3, 2, 3, 2, 3, 4, 2, 2, 2, 2, 1}, std::vector{ - -0.0249567, 0.0293870, 0.9692208, -0.0368136, -0.0404947, - 0.1035393, -0.0131046, 0.0210085, -0.0036563, 0.0001132, - -0.0001346, -0.0000789, 0.0000030, -0.0000026, 0.0000015, - -0.0091106, -0.0162705, 0.2685516, 0.3268001, 0.3457456, - 0.1603924, -0.0007972, 0.0009163, 0.0003552, -0.0005383, - -0.0000094, 0.0000009, 0.0009267, 0.0045099, -0.0038084, - 0.1911556, 0.6343085, 0.1782613, 0.0728860, 0.0026223, - -0.0001145, 0.0002681, -0.0000275, 0.0000025, 0.0375532, - -0.0403412, -0.3746753, 0.0972223, 0.4241115, 0.4589601, - -0.2222370, 0.3983462, -0.0834676, -0.0001999, 0.0014298, - -0.0001209, 0.0000089, -0.0000084, 0.0000048, -0.0058719, - -0.0106090, 0.1385858, 0.1488179, 0.2822395, -0.0441081, - -0.7623887, -0.3433060, 0.0094050, -0.0156048, -0.0000681, - 0.0000080, -0.0003483, -0.0017471, 0.0061416, -0.0673912, - -0.2017240, -0.1590119, 0.1079659, 0.4395264, 0.4450001, - 0.2184439, 0.0268344, 0.0000770, -0.0163027, 0.0180662, - 0.1604227, -0.0334736, -0.3513257, -0.1792372, 1.1389994, - -0.4394253, 0.4254046, 0.0002073, 0.0067860, 0.0006844, - 0.0000166, -0.0000115, 0.0000062, -0.0029117, -0.0052860, - 0.0626349, 0.0618999, 0.1498222, -0.1103729, -0.2902504, - -0.6087395, -0.7374328, 2.0544390, 0.0069511, 0.0000801, - 0.0064550, -0.0072952, -0.0643758, 0.0104956, 0.1739301, - 0.0793509, -0.2630109, -0.1153945, -0.8640296, 0.2230730, - 0.9198180, 0.4790080, 0.0006417, -0.0002401, 0.0001101, - -0.0010772, 0.0012357, 0.0108076, -0.0015153, -0.0311278, - -0.0145206, 0.0280405, 0.0334452, 0.1807073, 0.0019753, - -0.1254160, -0.3078610, 0.4582059, 0.4378864, 0.2339459}, + -0.0249567, 0.0375532, -0.0163027, 0.0064550, -0.0010772, + 0.0293870, -0.0403412, 0.0180662, -0.0072952, 0.0012357, + 0.9692208, -0.3746753, 0.1604227, -0.0643758, 0.0108076, + -0.0368136, 0.0972223, -0.0334736, 0.0104956, -0.0015153, + -0.0404947, 0.4241115, -0.3513257, 0.1739301, -0.0311278, + 0.1035393, 0.4589601, -0.1792372, 0.0793509, -0.0145206, + -0.0131046, -0.2222370, 1.1389994, -0.2630109, 0.0280405, + 0.0210085, 0.3983462, -0.4394253, -0.1153945, 0.0334452, + -0.0036563, -0.0834676, 0.4254046, -0.8640296, 0.1807073, + 0.0001132, -0.0001999, 0.0002073, 0.2230730, 0.0019753, + -0.0001346, 0.0014298, 0.0067860, 0.9198180, -0.1254160, + -0.0000789, -0.0001209, 0.0006844, 0.4790080, -0.3078610, + 0.0000030, 0.0000089, 0.0000166, 0.0006417, 0.4582059, + -0.0000026, -0.0000084, -0.0000115, -0.0002401, 0.4378864, + 0.0000015, 0.0000048, 0.0000062, 0.0001101, 0.2339459}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2661,33 +1737,14 @@ static const std::map k99l_anion{ 2.641987, 2.349342, 0.987970, 0.194084}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, std::vector{ - -0.0249567, 0.0293870, 0.9692208, -0.0368136, -0.0404947, - 0.1035393, -0.0131046, 0.0210085, -0.0036563, 0.0001132, - -0.0001346, -0.0000789, 0.0000030, -0.0000026, 0.0000015, - -0.0091106, -0.0162705, 0.2685516, 0.3268001, 0.3457456, - 0.1603924, -0.0007972, 0.0009163, 0.0003552, -0.0005383, - -0.0000094, 0.0000009, 0.0009267, 0.0045099, -0.0038084, - 0.1911556, 0.6343085, 0.1782613, 0.0728860, 0.0026223, - -0.0001145, 0.0002681, -0.0000275, 0.0000025, 0.0375532, - -0.0403412, -0.3746753, 0.0972223, 0.4241115, 0.4589601, - -0.2222370, 0.3983462, -0.0834676, -0.0001999, 0.0014298, - -0.0001209, 0.0000089, -0.0000084, 0.0000048, -0.0058719, - -0.0106090, 0.1385858, 0.1488179, 0.2822395, -0.0441081, - -0.7623887, -0.3433060, 0.0094050, -0.0156048, -0.0000681, - 0.0000080, -0.0003483, -0.0017471, 0.0061416, -0.0673912, - -0.2017240, -0.1590119, 0.1079659, 0.4395264, 0.4450001, - 0.2184439, 0.0268344, 0.0000770, -0.0163027, 0.0180662, - 0.1604227, -0.0334736, -0.3513257, -0.1792372, 1.1389994, - -0.4394253, 0.4254046, 0.0002073, 0.0067860, 0.0006844, - 0.0000166, -0.0000115, 0.0000062, -0.0029117, -0.0052860, - 0.0626349, 0.0618999, 0.1498222, -0.1103729, -0.2902504, - -0.6087395, -0.7374328, 2.0544390, 0.0069511, 0.0000801, - 0.0064550, -0.0072952, -0.0643758, 0.0104956, 0.1739301, - 0.0793509, -0.2630109, -0.1153945, -0.8640296, 0.2230730, - 0.9198180, 0.4790080, 0.0006417, -0.0002401, 0.0001101, - -0.0010772, 0.0012357, 0.0108076, -0.0015153, -0.0311278, - -0.0145206, 0.0280405, 0.0334452, 0.1807073, 0.0019753, - -0.1254160, -0.3078610, 0.4582059, 0.4378864, 0.2339459}, + -0.0091106, -0.0058719, -0.0029117, -0.0162705, -0.0106090, + -0.0052860, 0.2685516, 0.1385858, 0.0626349, 0.3268001, + 0.1488179, 0.0618999, 0.3457456, 0.2822395, 0.1498222, + 0.1603924, -0.0441081, -0.1103729, -0.0007972, -0.7623887, + -0.2902504, 0.0009163, -0.3433060, -0.6087395, 0.0003552, + 0.0094050, -0.7374328, -0.0005383, -0.0156048, 2.0544390, + -0.0000094, -0.0000681, 0.0069511, 0.0000009, 0.0000080, + 0.0000801}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2696,33 +1753,11 @@ static const std::map k99l_anion{ 2.034099, 1.282084, 0.806257, 0.194084}, std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - -0.0249567, 0.0293870, 0.9692208, -0.0368136, -0.0404947, - 0.1035393, -0.0131046, 0.0210085, -0.0036563, 0.0001132, - -0.0001346, -0.0000789, 0.0000030, -0.0000026, 0.0000015, - -0.0091106, -0.0162705, 0.2685516, 0.3268001, 0.3457456, - 0.1603924, -0.0007972, 0.0009163, 0.0003552, -0.0005383, - -0.0000094, 0.0000009, 0.0009267, 0.0045099, -0.0038084, - 0.1911556, 0.6343085, 0.1782613, 0.0728860, 0.0026223, - -0.0001145, 0.0002681, -0.0000275, 0.0000025, 0.0375532, - -0.0403412, -0.3746753, 0.0972223, 0.4241115, 0.4589601, - -0.2222370, 0.3983462, -0.0834676, -0.0001999, 0.0014298, - -0.0001209, 0.0000089, -0.0000084, 0.0000048, -0.0058719, - -0.0106090, 0.1385858, 0.1488179, 0.2822395, -0.0441081, - -0.7623887, -0.3433060, 0.0094050, -0.0156048, -0.0000681, - 0.0000080, -0.0003483, -0.0017471, 0.0061416, -0.0673912, - -0.2017240, -0.1590119, 0.1079659, 0.4395264, 0.4450001, - 0.2184439, 0.0268344, 0.0000770, -0.0163027, 0.0180662, - 0.1604227, -0.0334736, -0.3513257, -0.1792372, 1.1389994, - -0.4394253, 0.4254046, 0.0002073, 0.0067860, 0.0006844, - 0.0000166, -0.0000115, 0.0000062, -0.0029117, -0.0052860, - 0.0626349, 0.0618999, 0.1498222, -0.1103729, -0.2902504, - -0.6087395, -0.7374328, 2.0544390, 0.0069511, 0.0000801, - 0.0064550, -0.0072952, -0.0643758, 0.0104956, 0.1739301, - 0.0793509, -0.2630109, -0.1153945, -0.8640296, 0.2230730, - 0.9198180, 0.4790080, 0.0006417, -0.0002401, 0.0001101, - -0.0010772, 0.0012357, 0.0108076, -0.0015153, -0.0311278, - -0.0145206, 0.0280405, 0.0334452, 0.1807073, 0.0019753, - -0.1254160, -0.3078610, 0.4582059, 0.4378864, 0.2339459}, + 0.0009267, -0.0003483, 0.0045099, -0.0017471, -0.0038084, + 0.0061416, 0.1911556, -0.0673912, 0.6343085, -0.2017240, + 0.1782613, -0.1590119, 0.0728860, 0.1079659, 0.0026223, + 0.4395264, -0.0001145, 0.4450001, 0.0002681, 0.2184439, + -0.0000275, 0.0268344, 0.0000025, 0.0000770}, std::vector{5, 5}, std::vector{5, 2})})}, {45, SlaterTypeAtom( @@ -2745,33 +1780,21 @@ static const std::map k99l_anion{ 0.410571, 0.196115}, std::vector{1, 3, 1, 4, 2, 3, 3, 3, 2, 3, 2, 2, 2, 2, 1}, std::vector{ - 0.0249308, -0.0300468, -0.9660031, 0.0389095, -0.1100813, - 0.0434788, 0.0151440, 0.0033839, -0.0238249, -0.0005967, - 0.0007329, 0.0001401, -0.0000057, 0.0000048, -0.0000027, - -0.0100931, -0.0174432, 0.2584297, 0.3175271, 0.3567559, - 0.1710861, -0.0014847, 0.0011795, 0.0004688, -0.0007045, - -0.0000129, 0.0000009, 0.0010334, 0.0048355, -0.0053856, - 0.1918578, 0.6488541, 0.1633596, 0.0704605, 0.0025276, - 0.0000909, 0.0002621, -0.0000108, 0.0000015, 0.0352552, - -0.0392582, -0.3702798, 0.0955393, 0.4237072, 0.4485033, - -0.2276666, -0.0781996, 0.4102479, 0.0011019, -0.0009610, - -0.0004443, 0.0000196, -0.0000170, 0.0000094, -0.0062797, - -0.0110075, 0.1312870, 0.1420873, 0.2739032, -0.0109785, - -0.7647787, -0.3482456, 0.0113424, -0.0187208, -0.0000925, - 0.0000079, -0.0004322, -0.0020821, 0.0063723, -0.0691395, - -0.2239874, -0.1872743, 0.1633227, 0.4692730, 0.4294401, - 0.1966616, 0.0188897, 0.0001237, -0.0153756, 0.0176636, - 0.1594030, -0.0333553, -0.1553145, -0.3511671, 1.1387312, - 0.4996869, -0.5420463, -0.0152188, 0.0290534, 0.0021355, - -0.0000414, 0.0000368, -0.0000204, -0.0031093, -0.0054710, - 0.0598976, 0.0598544, 0.1457256, -0.0952235, -0.2946978, - -0.6331595, -0.6868323, 2.0226641, 0.0097665, 0.0000986, - 0.0061406, -0.0073049, -0.0647284, 0.0095065, 0.0734671, - 0.1810363, -0.1986703, -0.9021562, -0.0531724, 0.1711020, - 1.0069678, 0.3374239, 0.0013532, -0.0008799, 0.0004673, - -0.0010037, 0.0012066, 0.0106503, -0.0013597, -0.0133213, - -0.0317175, 0.0131135, 0.1900746, 0.0274542, 0.0219766, - -0.1865375, -0.2478489, 0.4516593, 0.4405954, 0.2365605}, + 0.0249308, 0.0352552, -0.0153756, 0.0061406, -0.0010037, + -0.0300468, -0.0392582, 0.0176636, -0.0073049, 0.0012066, + -0.9660031, -0.3702798, 0.1594030, -0.0647284, 0.0106503, + 0.0389095, 0.0955393, -0.0333553, 0.0095065, -0.0013597, + -0.1100813, 0.4237072, -0.1553145, 0.0734671, -0.0133213, + 0.0434788, 0.4485033, -0.3511671, 0.1810363, -0.0317175, + 0.0151440, -0.2276666, 1.1387312, -0.1986703, 0.0131135, + 0.0033839, -0.0781996, 0.4996869, -0.9021562, 0.1900746, + -0.0238249, 0.4102479, -0.5420463, -0.0531724, 0.0274542, + -0.0005967, 0.0011019, -0.0152188, 0.1711020, 0.0219766, + 0.0007329, -0.0009610, 0.0290534, 1.0069678, -0.1865375, + 0.0001401, -0.0004443, 0.0021355, 0.3374239, -0.2478489, + -0.0000057, 0.0000196, -0.0000414, 0.0013532, 0.4516593, + 0.0000048, -0.0000170, 0.0000368, -0.0008799, 0.4405954, + -0.0000027, 0.0000094, -0.0000204, 0.0004673, 0.2365605}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2781,33 +1804,14 @@ static const std::map k99l_anion{ 2.814291, 2.497050, 1.130890, 0.196115}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, std::vector{ - 0.0249308, -0.0300468, -0.9660031, 0.0389095, -0.1100813, - 0.0434788, 0.0151440, 0.0033839, -0.0238249, -0.0005967, - 0.0007329, 0.0001401, -0.0000057, 0.0000048, -0.0000027, - -0.0100931, -0.0174432, 0.2584297, 0.3175271, 0.3567559, - 0.1710861, -0.0014847, 0.0011795, 0.0004688, -0.0007045, - -0.0000129, 0.0000009, 0.0010334, 0.0048355, -0.0053856, - 0.1918578, 0.6488541, 0.1633596, 0.0704605, 0.0025276, - 0.0000909, 0.0002621, -0.0000108, 0.0000015, 0.0352552, - -0.0392582, -0.3702798, 0.0955393, 0.4237072, 0.4485033, - -0.2276666, -0.0781996, 0.4102479, 0.0011019, -0.0009610, - -0.0004443, 0.0000196, -0.0000170, 0.0000094, -0.0062797, - -0.0110075, 0.1312870, 0.1420873, 0.2739032, -0.0109785, - -0.7647787, -0.3482456, 0.0113424, -0.0187208, -0.0000925, - 0.0000079, -0.0004322, -0.0020821, 0.0063723, -0.0691395, - -0.2239874, -0.1872743, 0.1633227, 0.4692730, 0.4294401, - 0.1966616, 0.0188897, 0.0001237, -0.0153756, 0.0176636, - 0.1594030, -0.0333553, -0.1553145, -0.3511671, 1.1387312, - 0.4996869, -0.5420463, -0.0152188, 0.0290534, 0.0021355, - -0.0000414, 0.0000368, -0.0000204, -0.0031093, -0.0054710, - 0.0598976, 0.0598544, 0.1457256, -0.0952235, -0.2946978, - -0.6331595, -0.6868323, 2.0226641, 0.0097665, 0.0000986, - 0.0061406, -0.0073049, -0.0647284, 0.0095065, 0.0734671, - 0.1810363, -0.1986703, -0.9021562, -0.0531724, 0.1711020, - 1.0069678, 0.3374239, 0.0013532, -0.0008799, 0.0004673, - -0.0010037, 0.0012066, 0.0106503, -0.0013597, -0.0133213, - -0.0317175, 0.0131135, 0.1900746, 0.0274542, 0.0219766, - -0.1865375, -0.2478489, 0.4516593, 0.4405954, 0.2365605}, + -0.0100931, -0.0062797, -0.0031093, -0.0174432, -0.0110075, + -0.0054710, 0.2584297, 0.1312870, 0.0598976, 0.3175271, + 0.1420873, 0.0598544, 0.3567559, 0.2739032, 0.1457256, + 0.1710861, -0.0109785, -0.0952235, -0.0014847, -0.7647787, + -0.2946978, 0.0011795, -0.3482456, -0.6331595, 0.0004688, + 0.0113424, -0.6868323, -0.0007045, -0.0187208, 2.0226641, + -0.0000129, -0.0000925, 0.0097665, 0.0000009, 0.0000079, + 0.0000986}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2816,33 +1820,11 @@ static const std::map k99l_anion{ 2.081540, 1.311344, 0.823347, 0.196115}, std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0249308, -0.0300468, -0.9660031, 0.0389095, -0.1100813, - 0.0434788, 0.0151440, 0.0033839, -0.0238249, -0.0005967, - 0.0007329, 0.0001401, -0.0000057, 0.0000048, -0.0000027, - -0.0100931, -0.0174432, 0.2584297, 0.3175271, 0.3567559, - 0.1710861, -0.0014847, 0.0011795, 0.0004688, -0.0007045, - -0.0000129, 0.0000009, 0.0010334, 0.0048355, -0.0053856, - 0.1918578, 0.6488541, 0.1633596, 0.0704605, 0.0025276, - 0.0000909, 0.0002621, -0.0000108, 0.0000015, 0.0352552, - -0.0392582, -0.3702798, 0.0955393, 0.4237072, 0.4485033, - -0.2276666, -0.0781996, 0.4102479, 0.0011019, -0.0009610, - -0.0004443, 0.0000196, -0.0000170, 0.0000094, -0.0062797, - -0.0110075, 0.1312870, 0.1420873, 0.2739032, -0.0109785, - -0.7647787, -0.3482456, 0.0113424, -0.0187208, -0.0000925, - 0.0000079, -0.0004322, -0.0020821, 0.0063723, -0.0691395, - -0.2239874, -0.1872743, 0.1633227, 0.4692730, 0.4294401, - 0.1966616, 0.0188897, 0.0001237, -0.0153756, 0.0176636, - 0.1594030, -0.0333553, -0.1553145, -0.3511671, 1.1387312, - 0.4996869, -0.5420463, -0.0152188, 0.0290534, 0.0021355, - -0.0000414, 0.0000368, -0.0000204, -0.0031093, -0.0054710, - 0.0598976, 0.0598544, 0.1457256, -0.0952235, -0.2946978, - -0.6331595, -0.6868323, 2.0226641, 0.0097665, 0.0000986, - 0.0061406, -0.0073049, -0.0647284, 0.0095065, 0.0734671, - 0.1810363, -0.1986703, -0.9021562, -0.0531724, 0.1711020, - 1.0069678, 0.3374239, 0.0013532, -0.0008799, 0.0004673, - -0.0010037, 0.0012066, 0.0106503, -0.0013597, -0.0133213, - -0.0317175, 0.0131135, 0.1900746, 0.0274542, 0.0219766, - -0.1865375, -0.2478489, 0.4516593, 0.4405954, 0.2365605}, + 0.0010334, -0.0004322, 0.0048355, -0.0020821, -0.0053856, + 0.0063723, 0.1918578, -0.0691395, 0.6488541, -0.2239874, + 0.1633596, -0.1872743, 0.0704605, 0.1633227, 0.0025276, + 0.4692730, 0.0000909, 0.4294401, 0.0002621, 0.1966616, + -0.0000108, 0.0188897, 0.0000015, 0.0001237}, std::vector{5, 5}, std::vector{5, 3})})}, {46, SlaterTypeAtom( @@ -2865,33 +1847,21 @@ static const std::map k99l_anion{ 0.418647, 0.197622}, std::vector{1, 3, 1, 4, 2, 3, 3, 3, 2, 3, 2, 2, 2, 2, 1}, std::vector{ - 0.0256355, -0.0312533, -0.9650744, 0.0388574, -0.1114253, - 0.0453052, 0.0185098, 0.0017076, -0.0274118, -0.0030933, - 0.0044358, -0.0002481, -0.0000004, 0.0000011, -0.0000007, - -0.0124528, -0.0204308, 0.2473892, 0.3070254, 0.3701758, - 0.1849301, -0.0026556, 0.0016899, 0.0006865, -0.0010108, - -0.0000196, 0.0000011, 0.0009253, 0.0044159, -0.0093387, - 0.1851618, 0.6490813, 0.1735437, 0.0697387, 0.0024666, - 0.0003901, 0.0003290, 0.0000017, 0.0000012, 0.0349496, - -0.0397232, -0.3695798, 0.0943704, 0.4161477, 0.4544307, - -0.2255012, -0.0649154, 0.4013997, 0.0073839, -0.0105759, - 0.0005491, 0.0000011, -0.0000026, 0.0000017, 0.0073801, - 0.0123087, -0.1233963, -0.1344744, -0.2646510, -0.0264869, - 0.7648512, 0.3562503, -0.0135288, 0.0221899, 0.0001089, - -0.0000075, -0.0003752, -0.0018337, 0.0091133, -0.0712230, - -0.2284375, -0.1878176, 0.1557415, 0.4735653, 0.4293688, - 0.1971706, 0.0159927, 0.0000088, -0.0153231, 0.0179098, - 0.1599679, -0.0336988, -0.1478567, -0.3499105, 1.1587544, - 0.4882484, -0.5868246, -0.0734838, 0.1191386, -0.0088652, - 0.0002009, -0.0001583, 0.0000853, -0.0036557, -0.0061225, - 0.0568696, 0.0571029, 0.1409789, -0.0775629, -0.2963976, - -0.6571356, -0.6477896, 1.9985808, 0.0127375, 0.0001049, - 0.0062041, -0.0073693, -0.0657128, 0.0110971, 0.0684864, - 0.1770565, -0.2191196, -0.9055084, 0.0241755, 0.2831394, - 0.8326612, 0.3604849, -0.0000912, 0.0003483, -0.0002145, - -0.0009856, 0.0012189, 0.0105606, -0.0012174, -0.0132458, - -0.0321820, -0.0010872, 0.2032059, 0.0317535, 0.0363421, - -0.2283255, -0.2143572, 0.4440534, 0.4434227, 0.2392182}, + 0.0256355, 0.0349496, -0.0153231, 0.0062041, -0.0009856, + -0.0312533, -0.0397232, 0.0179098, -0.0073693, 0.0012189, + -0.9650744, -0.3695798, 0.1599679, -0.0657128, 0.0105606, + 0.0388574, 0.0943704, -0.0336988, 0.0110971, -0.0012174, + -0.1114253, 0.4161477, -0.1478567, 0.0684864, -0.0132458, + 0.0453052, 0.4544307, -0.3499105, 0.1770565, -0.0321820, + 0.0185098, -0.2255012, 1.1587544, -0.2191196, -0.0010872, + 0.0017076, -0.0649154, 0.4882484, -0.9055084, 0.2032059, + -0.0274118, 0.4013997, -0.5868246, 0.0241755, 0.0317535, + -0.0030933, 0.0073839, -0.0734838, 0.2831394, 0.0363421, + 0.0044358, -0.0105759, 0.1191386, 0.8326612, -0.2283255, + -0.0002481, 0.0005491, -0.0088652, 0.3604849, -0.2143572, + -0.0000004, 0.0000011, 0.0002009, -0.0000912, 0.4440534, + 0.0000011, -0.0000026, -0.0001583, 0.0003483, 0.4434227, + -0.0000007, 0.0000017, 0.0000853, -0.0002145, 0.2392182}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2901,33 +1871,14 @@ static const std::map k99l_anion{ 2.981817, 2.638560, 1.257041, 0.197622}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, std::vector{ - 0.0256355, -0.0312533, -0.9650744, 0.0388574, -0.1114253, - 0.0453052, 0.0185098, 0.0017076, -0.0274118, -0.0030933, - 0.0044358, -0.0002481, -0.0000004, 0.0000011, -0.0000007, - -0.0124528, -0.0204308, 0.2473892, 0.3070254, 0.3701758, - 0.1849301, -0.0026556, 0.0016899, 0.0006865, -0.0010108, - -0.0000196, 0.0000011, 0.0009253, 0.0044159, -0.0093387, - 0.1851618, 0.6490813, 0.1735437, 0.0697387, 0.0024666, - 0.0003901, 0.0003290, 0.0000017, 0.0000012, 0.0349496, - -0.0397232, -0.3695798, 0.0943704, 0.4161477, 0.4544307, - -0.2255012, -0.0649154, 0.4013997, 0.0073839, -0.0105759, - 0.0005491, 0.0000011, -0.0000026, 0.0000017, 0.0073801, - 0.0123087, -0.1233963, -0.1344744, -0.2646510, -0.0264869, - 0.7648512, 0.3562503, -0.0135288, 0.0221899, 0.0001089, - -0.0000075, -0.0003752, -0.0018337, 0.0091133, -0.0712230, - -0.2284375, -0.1878176, 0.1557415, 0.4735653, 0.4293688, - 0.1971706, 0.0159927, 0.0000088, -0.0153231, 0.0179098, - 0.1599679, -0.0336988, -0.1478567, -0.3499105, 1.1587544, - 0.4882484, -0.5868246, -0.0734838, 0.1191386, -0.0088652, - 0.0002009, -0.0001583, 0.0000853, -0.0036557, -0.0061225, - 0.0568696, 0.0571029, 0.1409789, -0.0775629, -0.2963976, - -0.6571356, -0.6477896, 1.9985808, 0.0127375, 0.0001049, - 0.0062041, -0.0073693, -0.0657128, 0.0110971, 0.0684864, - 0.1770565, -0.2191196, -0.9055084, 0.0241755, 0.2831394, - 0.8326612, 0.3604849, -0.0000912, 0.0003483, -0.0002145, - -0.0009856, 0.0012189, 0.0105606, -0.0012174, -0.0132458, - -0.0321820, -0.0010872, 0.2032059, 0.0317535, 0.0363421, - -0.2283255, -0.2143572, 0.4440534, 0.4434227, 0.2392182}, + -0.0124528, 0.0073801, -0.0036557, -0.0204308, 0.0123087, + -0.0061225, 0.2473892, -0.1233963, 0.0568696, 0.3070254, + -0.1344744, 0.0571029, 0.3701758, -0.2646510, 0.1409789, + 0.1849301, -0.0264869, -0.0775629, -0.0026556, 0.7648512, + -0.2963976, 0.0016899, 0.3562503, -0.6571356, 0.0006865, + -0.0135288, -0.6477896, -0.0010108, 0.0221899, 1.9985808, + -0.0000196, 0.0001089, 0.0127375, 0.0000011, -0.0000075, + 0.0001049}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2936,33 +1887,11 @@ static const std::map k99l_anion{ 2.202995, 1.383750, 0.834115, 0.197622}, std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0256355, -0.0312533, -0.9650744, 0.0388574, -0.1114253, - 0.0453052, 0.0185098, 0.0017076, -0.0274118, -0.0030933, - 0.0044358, -0.0002481, -0.0000004, 0.0000011, -0.0000007, - -0.0124528, -0.0204308, 0.2473892, 0.3070254, 0.3701758, - 0.1849301, -0.0026556, 0.0016899, 0.0006865, -0.0010108, - -0.0000196, 0.0000011, 0.0009253, 0.0044159, -0.0093387, - 0.1851618, 0.6490813, 0.1735437, 0.0697387, 0.0024666, - 0.0003901, 0.0003290, 0.0000017, 0.0000012, 0.0349496, - -0.0397232, -0.3695798, 0.0943704, 0.4161477, 0.4544307, - -0.2255012, -0.0649154, 0.4013997, 0.0073839, -0.0105759, - 0.0005491, 0.0000011, -0.0000026, 0.0000017, 0.0073801, - 0.0123087, -0.1233963, -0.1344744, -0.2646510, -0.0264869, - 0.7648512, 0.3562503, -0.0135288, 0.0221899, 0.0001089, - -0.0000075, -0.0003752, -0.0018337, 0.0091133, -0.0712230, - -0.2284375, -0.1878176, 0.1557415, 0.4735653, 0.4293688, - 0.1971706, 0.0159927, 0.0000088, -0.0153231, 0.0179098, - 0.1599679, -0.0336988, -0.1478567, -0.3499105, 1.1587544, - 0.4882484, -0.5868246, -0.0734838, 0.1191386, -0.0088652, - 0.0002009, -0.0001583, 0.0000853, -0.0036557, -0.0061225, - 0.0568696, 0.0571029, 0.1409789, -0.0775629, -0.2963976, - -0.6571356, -0.6477896, 1.9985808, 0.0127375, 0.0001049, - 0.0062041, -0.0073693, -0.0657128, 0.0110971, 0.0684864, - 0.1770565, -0.2191196, -0.9055084, 0.0241755, 0.2831394, - 0.8326612, 0.3604849, -0.0000912, 0.0003483, -0.0002145, - -0.0009856, 0.0012189, 0.0105606, -0.0012174, -0.0132458, - -0.0321820, -0.0010872, 0.2032059, 0.0317535, 0.0363421, - -0.2283255, -0.2143572, 0.4440534, 0.4434227, 0.2392182}, + 0.0009253, -0.0003752, 0.0044159, -0.0018337, -0.0093387, + 0.0091133, 0.1851618, -0.0712230, 0.6490813, -0.2284375, + 0.1735437, -0.1878176, 0.0697387, 0.1557415, 0.0024666, + 0.4735653, 0.0003901, 0.4293688, 0.0003290, 0.1971706, + 0.0000017, 0.0159927, 0.0000012, 0.0000088}, std::vector{5, 5}, std::vector{5, 4})})}, {47, SlaterTypeAtom( @@ -2985,33 +1914,21 @@ static const std::map k99l_anion{ 0.423437, 0.198185}, std::vector{1, 3, 1, 4, 2, 3, 3, 3, 2, 3, 2, 2, 2, 2, 1}, std::vector{ - 0.0261989, -0.0316693, -0.9632641, 0.0405890, -0.1172765, - 0.0481683, 0.0194031, 0.0013776, -0.0283156, -0.0025520, - 0.0036396, -0.0000997, -0.0000040, 0.0000039, -0.0000022, - -0.0132066, -0.0211610, 0.2417236, 0.3009280, 0.3745840, - 0.1937223, -0.0035221, 0.0022412, 0.0010867, -0.0015705, - -0.0000259, 0.0000008, 0.0010660, 0.0049044, -0.0189552, - 0.1824962, 0.6487021, 0.1739498, 0.0797947, 0.0018546, - -0.0001029, 0.0000504, -0.0000127, 0.0000007, 0.0341466, - -0.0387649, -0.3675893, 0.0937391, 0.3954179, 0.4666085, - -0.2327256, -0.0585706, 0.4100650, 0.0081263, -0.0117235, - 0.0003247, 0.0000101, -0.0000101, 0.0000057, 0.0077084, - 0.0125691, -0.1197779, -0.1308100, -0.2602839, -0.0460055, - 0.7784882, 0.3450066, -0.0182846, 0.0295942, 0.0000310, - -0.0000034, -0.0004589, -0.0021654, 0.0140526, -0.0739593, - -0.2340320, -0.1946674, 0.1536644, 0.4946313, 0.4322613, - 0.1799179, 0.0135599, 0.0000354, -0.0150339, 0.0175584, - 0.1598928, -0.0338235, -0.1334891, -0.3497599, 1.1679093, - 0.5149004, -0.6401066, -0.0758651, 0.1234893, -0.0062150, - 0.0000887, -0.0000639, 0.0000335, -0.0038137, -0.0062385, - 0.0555796, 0.0562085, 0.1388556, -0.0692409, -0.3086829, - -0.6779652, -0.4945313, 1.8641590, 0.0315468, 0.0001466, - 0.0061338, -0.0073302, -0.0662984, 0.0107782, 0.0647595, - 0.1811337, -0.1737942, -0.9750295, 0.0303302, 0.2554751, - 0.8568292, 0.3758082, 0.0005078, -0.0001938, 0.0000867, - -0.0009487, 0.0011755, 0.0103698, -0.0011878, -0.0122262, - -0.0317595, -0.0084512, 0.2089403, 0.0268111, 0.0304144, - -0.2088598, -0.2142774, 0.4388684, 0.4449586, 0.2404329}, + 0.0261989, 0.0341466, -0.0150339, 0.0061338, -0.0009487, + -0.0316693, -0.0387649, 0.0175584, -0.0073302, 0.0011755, + -0.9632641, -0.3675893, 0.1598928, -0.0662984, 0.0103698, + 0.0405890, 0.0937391, -0.0338235, 0.0107782, -0.0011878, + -0.1172765, 0.3954179, -0.1334891, 0.0647595, -0.0122262, + 0.0481683, 0.4666085, -0.3497599, 0.1811337, -0.0317595, + 0.0194031, -0.2327256, 1.1679093, -0.1737942, -0.0084512, + 0.0013776, -0.0585706, 0.5149004, -0.9750295, 0.2089403, + -0.0283156, 0.4100650, -0.6401066, 0.0303302, 0.0268111, + -0.0025520, 0.0081263, -0.0758651, 0.2554751, 0.0304144, + 0.0036396, -0.0117235, 0.1234893, 0.8568292, -0.2088598, + -0.0000997, 0.0003247, -0.0062150, 0.3758082, -0.2142774, + -0.0000040, 0.0000101, 0.0000887, 0.0005078, 0.4388684, + 0.0000039, -0.0000101, -0.0000639, -0.0001938, 0.4449586, + -0.0000022, 0.0000057, 0.0000335, 0.0000867, 0.2404329}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -3021,33 +1938,14 @@ static const std::map k99l_anion{ 3.285426, 2.874497, 1.568455, 0.198185}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, std::vector{ - 0.0261989, -0.0316693, -0.9632641, 0.0405890, -0.1172765, - 0.0481683, 0.0194031, 0.0013776, -0.0283156, -0.0025520, - 0.0036396, -0.0000997, -0.0000040, 0.0000039, -0.0000022, - -0.0132066, -0.0211610, 0.2417236, 0.3009280, 0.3745840, - 0.1937223, -0.0035221, 0.0022412, 0.0010867, -0.0015705, - -0.0000259, 0.0000008, 0.0010660, 0.0049044, -0.0189552, - 0.1824962, 0.6487021, 0.1739498, 0.0797947, 0.0018546, - -0.0001029, 0.0000504, -0.0000127, 0.0000007, 0.0341466, - -0.0387649, -0.3675893, 0.0937391, 0.3954179, 0.4666085, - -0.2327256, -0.0585706, 0.4100650, 0.0081263, -0.0117235, - 0.0003247, 0.0000101, -0.0000101, 0.0000057, 0.0077084, - 0.0125691, -0.1197779, -0.1308100, -0.2602839, -0.0460055, - 0.7784882, 0.3450066, -0.0182846, 0.0295942, 0.0000310, - -0.0000034, -0.0004589, -0.0021654, 0.0140526, -0.0739593, - -0.2340320, -0.1946674, 0.1536644, 0.4946313, 0.4322613, - 0.1799179, 0.0135599, 0.0000354, -0.0150339, 0.0175584, - 0.1598928, -0.0338235, -0.1334891, -0.3497599, 1.1679093, - 0.5149004, -0.6401066, -0.0758651, 0.1234893, -0.0062150, - 0.0000887, -0.0000639, 0.0000335, -0.0038137, -0.0062385, - 0.0555796, 0.0562085, 0.1388556, -0.0692409, -0.3086829, - -0.6779652, -0.4945313, 1.8641590, 0.0315468, 0.0001466, - 0.0061338, -0.0073302, -0.0662984, 0.0107782, 0.0647595, - 0.1811337, -0.1737942, -0.9750295, 0.0303302, 0.2554751, - 0.8568292, 0.3758082, 0.0005078, -0.0001938, 0.0000867, - -0.0009487, 0.0011755, 0.0103698, -0.0011878, -0.0122262, - -0.0317595, -0.0084512, 0.2089403, 0.0268111, 0.0304144, - -0.2088598, -0.2142774, 0.4388684, 0.4449586, 0.2404329}, + -0.0132066, 0.0077084, -0.0038137, -0.0211610, 0.0125691, + -0.0062385, 0.2417236, -0.1197779, 0.0555796, 0.3009280, + -0.1308100, 0.0562085, 0.3745840, -0.2602839, 0.1388556, + 0.1937223, -0.0460055, -0.0692409, -0.0035221, 0.7784882, + -0.3086829, 0.0022412, 0.3450066, -0.6779652, 0.0010867, + -0.0182846, -0.4945313, -0.0015705, 0.0295942, 1.8641590, + -0.0000259, 0.0000310, 0.0315468, 0.0000008, -0.0000034, + 0.0001466}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -3056,33 +1954,11 @@ static const std::map k99l_anion{ 2.279635, 1.433397, 0.878640, 0.198185}, std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0261989, -0.0316693, -0.9632641, 0.0405890, -0.1172765, - 0.0481683, 0.0194031, 0.0013776, -0.0283156, -0.0025520, - 0.0036396, -0.0000997, -0.0000040, 0.0000039, -0.0000022, - -0.0132066, -0.0211610, 0.2417236, 0.3009280, 0.3745840, - 0.1937223, -0.0035221, 0.0022412, 0.0010867, -0.0015705, - -0.0000259, 0.0000008, 0.0010660, 0.0049044, -0.0189552, - 0.1824962, 0.6487021, 0.1739498, 0.0797947, 0.0018546, - -0.0001029, 0.0000504, -0.0000127, 0.0000007, 0.0341466, - -0.0387649, -0.3675893, 0.0937391, 0.3954179, 0.4666085, - -0.2327256, -0.0585706, 0.4100650, 0.0081263, -0.0117235, - 0.0003247, 0.0000101, -0.0000101, 0.0000057, 0.0077084, - 0.0125691, -0.1197779, -0.1308100, -0.2602839, -0.0460055, - 0.7784882, 0.3450066, -0.0182846, 0.0295942, 0.0000310, - -0.0000034, -0.0004589, -0.0021654, 0.0140526, -0.0739593, - -0.2340320, -0.1946674, 0.1536644, 0.4946313, 0.4322613, - 0.1799179, 0.0135599, 0.0000354, -0.0150339, 0.0175584, - 0.1598928, -0.0338235, -0.1334891, -0.3497599, 1.1679093, - 0.5149004, -0.6401066, -0.0758651, 0.1234893, -0.0062150, - 0.0000887, -0.0000639, 0.0000335, -0.0038137, -0.0062385, - 0.0555796, 0.0562085, 0.1388556, -0.0692409, -0.3086829, - -0.6779652, -0.4945313, 1.8641590, 0.0315468, 0.0001466, - 0.0061338, -0.0073302, -0.0662984, 0.0107782, 0.0647595, - 0.1811337, -0.1737942, -0.9750295, 0.0303302, 0.2554751, - 0.8568292, 0.3758082, 0.0005078, -0.0001938, 0.0000867, - -0.0009487, 0.0011755, 0.0103698, -0.0011878, -0.0122262, - -0.0317595, -0.0084512, 0.2089403, 0.0268111, 0.0304144, - -0.2088598, -0.2142774, 0.4388684, 0.4449586, 0.2404329}, + 0.0010660, -0.0004589, 0.0049044, -0.0021654, -0.0189552, + 0.0140526, 0.1824962, -0.0739593, 0.6487021, -0.2340320, + 0.1739498, -0.1946674, 0.0797947, 0.1536644, 0.0018546, + 0.4946313, -0.0001029, 0.4322613, 0.0000504, 0.1799179, + -0.0000127, 0.0135599, 0.0000007, 0.0000354}, std::vector{5, 5}, std::vector{5, 5})})}, {48, SlaterTypeAtom(48, std::vector{})}, {49, @@ -3106,37 +1982,21 @@ static const std::map k99l_anion{ 0.206907}, std::vector{1, 3, 1, 3, 3, 2, 2, 3, 3, 3, 2, 2, 2, 2, 1}, std::vector{ - -0.0136331, 0.0201676, 0.9432129, -0.1274000, -0.0768179, - 0.2443424, 0.0091827, -0.0027588, 0.0018663, 0.0010504, - -0.0015629, 0.0001430, -0.0000063, 0.0000029, -0.0000006, - 0.0152730, 0.0184303, 0.1062307, -0.9457889, -0.2172463, - -0.0023621, -0.0013043, -0.0026943, 0.0037452, -0.0000888, - -0.0000184, 0.0000175, -0.0000093, 0.0000031, 0.0007767, - 0.0039130, -0.0926586, 0.2426822, 0.5017912, 0.3388667, - 0.0614034, 0.0022610, -0.0002587, 0.0000707, -0.0000133, - 0.0000009, -0.0137526, 0.0186650, 0.3270770, -0.2783703, - -0.5293806, -0.0425397, -0.2375412, 0.0431033, -0.0351150, - -0.0268889, 0.0391641, -0.0031227, 0.0000755, -0.0000278, - 0.0000043, 0.0281523, 0.0329492, 0.1554702, -0.6259674, - -0.1034032, 0.7790752, 0.3166823, -0.0937828, 0.1438543, - -0.0089575, 0.0003006, -0.0001943, 0.0000845, -0.0000263, - -0.0003690, -0.0019110, 0.0680920, -0.1347461, -0.1106508, - -0.3419774, 0.1446935, 0.4883661, 0.4795704, 0.1361193, - 0.0027374, 0.0000421, -0.0070897, 0.0099868, 0.1457824, - -0.1021796, -0.3449057, 0.0281979, -0.3404917, 0.9149678, - 0.2893303, -0.1928670, 0.2975982, -0.0276010, 0.0011649, - -0.0005256, 0.0000970, -0.0193177, -0.0224288, -0.1052887, - 0.3178870, -0.0060455, -0.3014483, -0.6886549, 0.0725038, - 1.1050416, 0.2402464, 0.0017357, -0.0000395, 0.0000661, - -0.0000098, 0.0033862, -0.0048606, -0.0632856, 0.0335642, - 0.1803808, 0.0075567, 0.0695759, -0.1568576, -0.9937052, - 0.3577930, 0.9446220, 0.1809834, -0.0022642, 0.0012266, - -0.0002209, 0.0034570, 0.0040055, 0.0188183, -0.0533416, - 0.0041435, 0.0465130, 0.1377247, 0.0425998, -0.2226286, - -0.1571558, 0.1844677, 0.5613938, 0.3513951, 0.0282851, - -0.0009792, 0.0014548, 0.0165804, -0.0058906, -0.0522405, - -0.0085042, 0.0041360, 0.0020087, 0.3736605, 0.0539584, - -0.3724439, -0.4171006, 0.8159567, 0.3900812, 0.0065491}, + -0.0136331, -0.0137526, -0.0070897, 0.0033862, -0.0009792, + 0.0201676, 0.0186650, 0.0099868, -0.0048606, 0.0014548, + 0.9432129, 0.3270770, 0.1457824, -0.0632856, 0.0165804, + -0.1274000, -0.2783703, -0.1021796, 0.0335642, -0.0058906, + -0.0768179, -0.5293806, -0.3449057, 0.1803808, -0.0522405, + 0.2443424, -0.0425397, 0.0281979, 0.0075567, -0.0085042, + 0.0091827, -0.2375412, -0.3404917, 0.0695759, 0.0041360, + -0.0027588, 0.0431033, 0.9149678, -0.1568576, 0.0020087, + 0.0018663, -0.0351150, 0.2893303, -0.9937052, 0.3736605, + 0.0010504, -0.0268889, -0.1928670, 0.3577930, 0.0539584, + -0.0015629, 0.0391641, 0.2975982, 0.9446220, -0.3724439, + 0.0001430, -0.0031227, -0.0276010, 0.1809834, -0.4171006, + -0.0000063, 0.0000755, 0.0011649, -0.0022642, 0.8159567, + 0.0000029, -0.0000278, -0.0005256, 0.0012266, 0.3900812, + -0.0000006, 0.0000043, 0.0000970, -0.0002209, 0.0065491}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -3147,37 +2007,18 @@ static const std::map k99l_anion{ 0.345918, 0.206907}, std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2, 2}, std::vector{ - -0.0136331, 0.0201676, 0.9432129, -0.1274000, -0.0768179, - 0.2443424, 0.0091827, -0.0027588, 0.0018663, 0.0010504, - -0.0015629, 0.0001430, -0.0000063, 0.0000029, -0.0000006, - 0.0152730, 0.0184303, 0.1062307, -0.9457889, -0.2172463, - -0.0023621, -0.0013043, -0.0026943, 0.0037452, -0.0000888, - -0.0000184, 0.0000175, -0.0000093, 0.0000031, 0.0007767, - 0.0039130, -0.0926586, 0.2426822, 0.5017912, 0.3388667, - 0.0614034, 0.0022610, -0.0002587, 0.0000707, -0.0000133, - 0.0000009, -0.0137526, 0.0186650, 0.3270770, -0.2783703, - -0.5293806, -0.0425397, -0.2375412, 0.0431033, -0.0351150, - -0.0268889, 0.0391641, -0.0031227, 0.0000755, -0.0000278, - 0.0000043, 0.0281523, 0.0329492, 0.1554702, -0.6259674, - -0.1034032, 0.7790752, 0.3166823, -0.0937828, 0.1438543, - -0.0089575, 0.0003006, -0.0001943, 0.0000845, -0.0000263, - -0.0003690, -0.0019110, 0.0680920, -0.1347461, -0.1106508, - -0.3419774, 0.1446935, 0.4883661, 0.4795704, 0.1361193, - 0.0027374, 0.0000421, -0.0070897, 0.0099868, 0.1457824, - -0.1021796, -0.3449057, 0.0281979, -0.3404917, 0.9149678, - 0.2893303, -0.1928670, 0.2975982, -0.0276010, 0.0011649, - -0.0005256, 0.0000970, -0.0193177, -0.0224288, -0.1052887, - 0.3178870, -0.0060455, -0.3014483, -0.6886549, 0.0725038, - 1.1050416, 0.2402464, 0.0017357, -0.0000395, 0.0000661, - -0.0000098, 0.0033862, -0.0048606, -0.0632856, 0.0335642, - 0.1803808, 0.0075567, 0.0695759, -0.1568576, -0.9937052, - 0.3577930, 0.9446220, 0.1809834, -0.0022642, 0.0012266, - -0.0002209, 0.0034570, 0.0040055, 0.0188183, -0.0533416, - 0.0041435, 0.0465130, 0.1377247, 0.0425998, -0.2226286, - -0.1571558, 0.1844677, 0.5613938, 0.3513951, 0.0282851, - -0.0009792, 0.0014548, 0.0165804, -0.0058906, -0.0522405, - -0.0085042, 0.0041360, 0.0020087, 0.3736605, 0.0539584, - -0.3724439, -0.4171006, 0.8159567, 0.3900812, 0.0065491}, + 0.0152730, 0.0281523, -0.0193177, 0.0034570, 0.0184303, + 0.0329492, -0.0224288, 0.0040055, 0.1062307, 0.1554702, + -0.1052887, 0.0188183, -0.9457889, -0.6259674, 0.3178870, + -0.0533416, -0.2172463, -0.1034032, -0.0060455, 0.0041435, + -0.0023621, 0.7790752, -0.3014483, 0.0465130, -0.0013043, + 0.3166823, -0.6886549, 0.1377247, -0.0026943, -0.0937828, + 0.0725038, 0.0425998, 0.0037452, 0.1438543, 1.1050416, + -0.2226286, -0.0000888, -0.0089575, 0.2402464, -0.1571558, + -0.0000184, 0.0003006, 0.0017357, 0.1844677, 0.0000175, + -0.0001943, -0.0000395, 0.5613938, -0.0000093, 0.0000845, + 0.0000661, 0.3513951, 0.0000031, -0.0000263, -0.0000098, + 0.0282851}, std::vector{3, 3, 3, 2}, std::vector{3, 3, 3, 0}), SlaterTypeAtomicShell( 2, @@ -3186,37 +2027,11 @@ static const std::map k99l_anion{ 2.726803, 1.795842, 0.878993, 0.206907}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - -0.0136331, 0.0201676, 0.9432129, -0.1274000, -0.0768179, - 0.2443424, 0.0091827, -0.0027588, 0.0018663, 0.0010504, - -0.0015629, 0.0001430, -0.0000063, 0.0000029, -0.0000006, - 0.0152730, 0.0184303, 0.1062307, -0.9457889, -0.2172463, - -0.0023621, -0.0013043, -0.0026943, 0.0037452, -0.0000888, - -0.0000184, 0.0000175, -0.0000093, 0.0000031, 0.0007767, - 0.0039130, -0.0926586, 0.2426822, 0.5017912, 0.3388667, - 0.0614034, 0.0022610, -0.0002587, 0.0000707, -0.0000133, - 0.0000009, -0.0137526, 0.0186650, 0.3270770, -0.2783703, - -0.5293806, -0.0425397, -0.2375412, 0.0431033, -0.0351150, - -0.0268889, 0.0391641, -0.0031227, 0.0000755, -0.0000278, - 0.0000043, 0.0281523, 0.0329492, 0.1554702, -0.6259674, - -0.1034032, 0.7790752, 0.3166823, -0.0937828, 0.1438543, - -0.0089575, 0.0003006, -0.0001943, 0.0000845, -0.0000263, - -0.0003690, -0.0019110, 0.0680920, -0.1347461, -0.1106508, - -0.3419774, 0.1446935, 0.4883661, 0.4795704, 0.1361193, - 0.0027374, 0.0000421, -0.0070897, 0.0099868, 0.1457824, - -0.1021796, -0.3449057, 0.0281979, -0.3404917, 0.9149678, - 0.2893303, -0.1928670, 0.2975982, -0.0276010, 0.0011649, - -0.0005256, 0.0000970, -0.0193177, -0.0224288, -0.1052887, - 0.3178870, -0.0060455, -0.3014483, -0.6886549, 0.0725038, - 1.1050416, 0.2402464, 0.0017357, -0.0000395, 0.0000661, - -0.0000098, 0.0033862, -0.0048606, -0.0632856, 0.0335642, - 0.1803808, 0.0075567, 0.0695759, -0.1568576, -0.9937052, - 0.3577930, 0.9446220, 0.1809834, -0.0022642, 0.0012266, - -0.0002209, 0.0034570, 0.0040055, 0.0188183, -0.0533416, - 0.0041435, 0.0465130, 0.1377247, 0.0425998, -0.2226286, - -0.1571558, 0.1844677, 0.5613938, 0.3513951, 0.0282851, - -0.0009792, 0.0014548, 0.0165804, -0.0058906, -0.0522405, - -0.0085042, 0.0041360, 0.0020087, 0.3736605, 0.0539584, - -0.3724439, -0.4171006, 0.8159567, 0.3900812, 0.0065491}, + 0.0007767, -0.0003690, 0.0039130, -0.0019110, -0.0926586, + 0.0680920, 0.2426822, -0.1347461, 0.5017912, -0.1106508, + 0.3388667, -0.3419774, 0.0614034, 0.1446935, 0.0022610, + 0.4883661, -0.0002587, 0.4795704, 0.0000707, 0.1361193, + -0.0000133, 0.0027374, 0.0000009, 0.0000421}, std::vector{5, 5}, std::vector{5, 5})})}, {50, SlaterTypeAtom( @@ -3236,37 +2051,21 @@ static const std::map k99l_anion{ 1.301440, 0.827032, 0.348192}, std::vector{1, 3, 1, 3, 3, 2, 2, 3, 3, 3, 2, 2, 2, 2, 1}, std::vector{ - -0.0138183, 0.0198562, 0.9410948, -0.1279953, -0.0749505, - 0.2451754, 0.0097245, -0.0023458, 0.0017831, 0.0009141, - -0.0013809, 0.0001422, -0.0000059, 0.0000029, -0.0000008, - 0.0158245, 0.0183766, 0.1048576, -0.9423005, -0.2202437, - -0.0016597, -0.0022566, -0.0043002, 0.0058319, -0.0001775, - -0.0000665, 0.0000615, -0.0000261, 0.0000073, 0.0006748, - 0.0034267, -0.0229624, 0.1790588, 0.5136533, 0.2881761, - 0.0922255, 0.0034229, -0.0006622, 0.0001708, -0.0000326, - 0.0000041, -0.0132508, 0.0175628, 0.3254143, -0.2638608, - -0.5191222, 0.0125773, -0.3041022, 0.0293897, -0.0262384, - -0.0176844, 0.0263304, -0.0024133, 0.0000485, -0.0000167, - 0.0000031, 0.0274683, 0.0309618, 0.1465037, -0.6138386, - -0.1130942, 0.7732700, 0.3093412, -0.1387519, 0.2084323, - -0.0168521, 0.0022398, -0.0008740, 0.0002544, -0.0000603, - -0.0003516, -0.0018448, 0.0255010, -0.0983034, -0.1023303, - -0.3928070, 0.1654587, 0.5107462, 0.4847946, 0.1134103, - 0.0030447, 0.0000335, -0.0068447, 0.0094001, 0.1455764, - -0.0986014, -0.3136082, 0.0779480, -0.4121925, 0.8990223, - 0.2807362, -0.2110214, 0.3343813, -0.0364427, 0.0015625, - -0.0007899, 0.0002104, -0.0191676, -0.0214240, -0.1009453, - 0.3153120, -0.0001419, -0.2781282, -0.7070862, 0.1650614, - 1.1062552, 0.1389558, -0.0039361, 0.0027254, -0.0007383, - 0.0001407, 0.0033716, -0.0047286, -0.0641719, 0.0317580, - 0.1690211, -0.0128240, 0.1143258, -0.0910092, -1.0320301, - 0.5271259, 0.7176434, 0.2118723, -0.0032956, 0.0021796, - -0.0005747, 0.0044471, 0.0049585, 0.0233928, -0.0680307, - 0.0045469, 0.0530937, 0.1847434, 0.0459218, -0.2893138, - -0.2777657, 0.0281210, 0.6083342, 0.4959805, 0.0416434, - -0.0010673, 0.0015475, 0.0182540, -0.0057559, -0.0541201, - -0.0043821, -0.0086787, -0.0217629, 0.4226436, 0.0160398, - -0.2702319, -0.5787906, 0.7888065, 0.4667013, 0.0108722}, + -0.0138183, -0.0132508, -0.0068447, 0.0033716, -0.0010673, + 0.0198562, 0.0175628, 0.0094001, -0.0047286, 0.0015475, + 0.9410948, 0.3254143, 0.1455764, -0.0641719, 0.0182540, + -0.1279953, -0.2638608, -0.0986014, 0.0317580, -0.0057559, + -0.0749505, -0.5191222, -0.3136082, 0.1690211, -0.0541201, + 0.2451754, 0.0125773, 0.0779480, -0.0128240, -0.0043821, + 0.0097245, -0.3041022, -0.4121925, 0.1143258, -0.0086787, + -0.0023458, 0.0293897, 0.8990223, -0.0910092, -0.0217629, + 0.0017831, -0.0262384, 0.2807362, -1.0320301, 0.4226436, + 0.0009141, -0.0176844, -0.2110214, 0.5271259, 0.0160398, + -0.0013809, 0.0263304, 0.3343813, 0.7176434, -0.2702319, + 0.0001422, -0.0024133, -0.0364427, 0.2118723, -0.5787906, + -0.0000059, 0.0000485, 0.0015625, -0.0032956, 0.7888065, + 0.0000029, -0.0000167, -0.0007899, 0.0021796, 0.4667013, + -0.0000008, 0.0000031, 0.0002104, -0.0005747, 0.0108722}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -3277,37 +2076,18 @@ static const std::map k99l_anion{ 0.565190, 0.348192}, std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2, 2}, std::vector{ - -0.0138183, 0.0198562, 0.9410948, -0.1279953, -0.0749505, - 0.2451754, 0.0097245, -0.0023458, 0.0017831, 0.0009141, - -0.0013809, 0.0001422, -0.0000059, 0.0000029, -0.0000008, - 0.0158245, 0.0183766, 0.1048576, -0.9423005, -0.2202437, - -0.0016597, -0.0022566, -0.0043002, 0.0058319, -0.0001775, - -0.0000665, 0.0000615, -0.0000261, 0.0000073, 0.0006748, - 0.0034267, -0.0229624, 0.1790588, 0.5136533, 0.2881761, - 0.0922255, 0.0034229, -0.0006622, 0.0001708, -0.0000326, - 0.0000041, -0.0132508, 0.0175628, 0.3254143, -0.2638608, - -0.5191222, 0.0125773, -0.3041022, 0.0293897, -0.0262384, - -0.0176844, 0.0263304, -0.0024133, 0.0000485, -0.0000167, - 0.0000031, 0.0274683, 0.0309618, 0.1465037, -0.6138386, - -0.1130942, 0.7732700, 0.3093412, -0.1387519, 0.2084323, - -0.0168521, 0.0022398, -0.0008740, 0.0002544, -0.0000603, - -0.0003516, -0.0018448, 0.0255010, -0.0983034, -0.1023303, - -0.3928070, 0.1654587, 0.5107462, 0.4847946, 0.1134103, - 0.0030447, 0.0000335, -0.0068447, 0.0094001, 0.1455764, - -0.0986014, -0.3136082, 0.0779480, -0.4121925, 0.8990223, - 0.2807362, -0.2110214, 0.3343813, -0.0364427, 0.0015625, - -0.0007899, 0.0002104, -0.0191676, -0.0214240, -0.1009453, - 0.3153120, -0.0001419, -0.2781282, -0.7070862, 0.1650614, - 1.1062552, 0.1389558, -0.0039361, 0.0027254, -0.0007383, - 0.0001407, 0.0033716, -0.0047286, -0.0641719, 0.0317580, - 0.1690211, -0.0128240, 0.1143258, -0.0910092, -1.0320301, - 0.5271259, 0.7176434, 0.2118723, -0.0032956, 0.0021796, - -0.0005747, 0.0044471, 0.0049585, 0.0233928, -0.0680307, - 0.0045469, 0.0530937, 0.1847434, 0.0459218, -0.2893138, - -0.2777657, 0.0281210, 0.6083342, 0.4959805, 0.0416434, - -0.0010673, 0.0015475, 0.0182540, -0.0057559, -0.0541201, - -0.0043821, -0.0086787, -0.0217629, 0.4226436, 0.0160398, - -0.2702319, -0.5787906, 0.7888065, 0.4667013, 0.0108722}, + 0.0158245, 0.0274683, -0.0191676, 0.0044471, 0.0183766, + 0.0309618, -0.0214240, 0.0049585, 0.1048576, 0.1465037, + -0.1009453, 0.0233928, -0.9423005, -0.6138386, 0.3153120, + -0.0680307, -0.2202437, -0.1130942, -0.0001419, 0.0045469, + -0.0016597, 0.7732700, -0.2781282, 0.0530937, -0.0022566, + 0.3093412, -0.7070862, 0.1847434, -0.0043002, -0.1387519, + 0.1650614, 0.0459218, 0.0058319, 0.2084323, 1.1062552, + -0.2893138, -0.0001775, -0.0168521, 0.1389558, -0.2777657, + -0.0000665, 0.0022398, -0.0039361, 0.0281210, 0.0000615, + -0.0008740, 0.0027254, 0.6083342, -0.0000261, 0.0002544, + -0.0007383, 0.4959805, 0.0000073, -0.0000603, 0.0001407, + 0.0416434}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 0}), SlaterTypeAtomicShell( 2, @@ -3316,37 +2096,11 @@ static const std::map k99l_anion{ 2.914349, 1.946943, 1.009402, 0.348192}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - -0.0138183, 0.0198562, 0.9410948, -0.1279953, -0.0749505, - 0.2451754, 0.0097245, -0.0023458, 0.0017831, 0.0009141, - -0.0013809, 0.0001422, -0.0000059, 0.0000029, -0.0000008, - 0.0158245, 0.0183766, 0.1048576, -0.9423005, -0.2202437, - -0.0016597, -0.0022566, -0.0043002, 0.0058319, -0.0001775, - -0.0000665, 0.0000615, -0.0000261, 0.0000073, 0.0006748, - 0.0034267, -0.0229624, 0.1790588, 0.5136533, 0.2881761, - 0.0922255, 0.0034229, -0.0006622, 0.0001708, -0.0000326, - 0.0000041, -0.0132508, 0.0175628, 0.3254143, -0.2638608, - -0.5191222, 0.0125773, -0.3041022, 0.0293897, -0.0262384, - -0.0176844, 0.0263304, -0.0024133, 0.0000485, -0.0000167, - 0.0000031, 0.0274683, 0.0309618, 0.1465037, -0.6138386, - -0.1130942, 0.7732700, 0.3093412, -0.1387519, 0.2084323, - -0.0168521, 0.0022398, -0.0008740, 0.0002544, -0.0000603, - -0.0003516, -0.0018448, 0.0255010, -0.0983034, -0.1023303, - -0.3928070, 0.1654587, 0.5107462, 0.4847946, 0.1134103, - 0.0030447, 0.0000335, -0.0068447, 0.0094001, 0.1455764, - -0.0986014, -0.3136082, 0.0779480, -0.4121925, 0.8990223, - 0.2807362, -0.2110214, 0.3343813, -0.0364427, 0.0015625, - -0.0007899, 0.0002104, -0.0191676, -0.0214240, -0.1009453, - 0.3153120, -0.0001419, -0.2781282, -0.7070862, 0.1650614, - 1.1062552, 0.1389558, -0.0039361, 0.0027254, -0.0007383, - 0.0001407, 0.0033716, -0.0047286, -0.0641719, 0.0317580, - 0.1690211, -0.0128240, 0.1143258, -0.0910092, -1.0320301, - 0.5271259, 0.7176434, 0.2118723, -0.0032956, 0.0021796, - -0.0005747, 0.0044471, 0.0049585, 0.0233928, -0.0680307, - 0.0045469, 0.0530937, 0.1847434, 0.0459218, -0.2893138, - -0.2777657, 0.0281210, 0.6083342, 0.4959805, 0.0416434, - -0.0010673, 0.0015475, 0.0182540, -0.0057559, -0.0541201, - -0.0043821, -0.0086787, -0.0217629, 0.4226436, 0.0160398, - -0.2702319, -0.5787906, 0.7888065, 0.4667013, 0.0108722}, + 0.0006748, -0.0003516, 0.0034267, -0.0018448, -0.0229624, + 0.0255010, 0.1790588, -0.0983034, 0.5136533, -0.1023303, + 0.2881761, -0.3928070, 0.0922255, 0.1654587, 0.0034229, + 0.5107462, -0.0006622, 0.4847946, 0.0001708, 0.1134103, + -0.0000326, 0.0030447, 0.0000041, 0.0000335}, std::vector{5, 5}, std::vector{5, 5})})}, {51, SlaterTypeAtom( @@ -3366,37 +2120,21 @@ static const std::map k99l_anion{ 1.426771, 0.923016, 0.380412}, std::vector{1, 3, 1, 3, 3, 2, 2, 3, 3, 3, 2, 2, 2, 2, 1}, std::vector{ - -0.0141928, 0.0199444, 0.9397293, -0.1306681, -0.0764538, - 0.2502062, 0.0106821, -0.0037390, 0.0030187, 0.0012667, - -0.0019415, 0.0002286, -0.0000047, 0.0000018, -0.0000004, - 0.0152445, 0.0177389, 0.1013657, -0.9372823, -0.2210263, - -0.0005558, -0.0034130, -0.0052029, 0.0072537, -0.0004024, - -0.0000713, 0.0000724, -0.0000300, 0.0000083, 0.0006751, - 0.0035203, -0.0240347, 0.1709648, 0.5229215, 0.2932485, - 0.0860199, 0.0027357, -0.0005220, 0.0000965, -0.0000228, - 0.0000030, -0.0131150, 0.0171203, 0.3247224, -0.2613933, - -0.5284025, 0.0203516, -0.3073575, 0.0451257, -0.0392193, - -0.0195442, 0.0298046, -0.0033016, 0.0000268, -0.0000027, - -0.0000013, 0.0261096, 0.0295452, 0.1398144, -0.6061088, - -0.1206951, 0.7299127, 0.3275341, -0.1989825, 0.3077075, - -0.0324281, 0.0022473, -0.0011699, 0.0003343, -0.0000806, - -0.0003863, -0.0020750, 0.0241934, -0.0946237, -0.1144670, - -0.4164377, 0.1919972, 0.5592006, 0.4649712, 0.0739717, - 0.0014905, 0.0001087, -0.0067904, 0.0091802, 0.1458471, - -0.0987088, -0.3150808, 0.0839064, -0.4307024, 0.8336697, - 0.3368850, -0.2495807, 0.4083330, -0.0543641, 0.0016560, - -0.0007845, 0.0001823, -0.0188258, -0.0211213, -0.0994919, - 0.3189534, 0.0059632, -0.1863522, -0.7442138, 0.4156953, - 0.7229491, 0.2244747, -0.0010878, 0.0025321, -0.0003806, - 0.0001414, 0.0034078, -0.0047097, -0.0651759, 0.0320631, - 0.1721080, -0.0157034, 0.1309100, 0.1256863, -1.1840399, - 0.7808821, 0.3228149, 0.2950699, -0.0034688, 0.0024001, - -0.0005461, 0.0050029, 0.0056006, 0.0264012, -0.0783335, - 0.0042643, 0.0335532, 0.2248847, 0.0048074, -0.1874018, - -0.3902175, 0.1076938, 0.6266632, 0.4263521, 0.0338499, - -0.0011473, 0.0016323, 0.0198790, -0.0065341, -0.0588917, - -0.0034135, -0.0141908, -0.1177532, 0.5239394, -0.0559575, - -0.0485069, -0.8008331, 0.8565773, 0.4478187, 0.0095344}, + -0.0141928, -0.0131150, -0.0067904, 0.0034078, -0.0011473, + 0.0199444, 0.0171203, 0.0091802, -0.0047097, 0.0016323, + 0.9397293, 0.3247224, 0.1458471, -0.0651759, 0.0198790, + -0.1306681, -0.2613933, -0.0987088, 0.0320631, -0.0065341, + -0.0764538, -0.5284025, -0.3150808, 0.1721080, -0.0588917, + 0.2502062, 0.0203516, 0.0839064, -0.0157034, -0.0034135, + 0.0106821, -0.3073575, -0.4307024, 0.1309100, -0.0141908, + -0.0037390, 0.0451257, 0.8336697, 0.1256863, -0.1177532, + 0.0030187, -0.0392193, 0.3368850, -1.1840399, 0.5239394, + 0.0012667, -0.0195442, -0.2495807, 0.7808821, -0.0559575, + -0.0019415, 0.0298046, 0.4083330, 0.3228149, -0.0485069, + 0.0002286, -0.0033016, -0.0543641, 0.2950699, -0.8008331, + -0.0000047, 0.0000268, 0.0016560, -0.0034688, 0.8565773, + 0.0000018, -0.0000027, -0.0007845, 0.0024001, 0.4478187, + -0.0000004, -0.0000013, 0.0001823, -0.0005461, 0.0095344}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -3407,37 +2145,18 @@ static const std::map k99l_anion{ 0.607960, 0.380412}, std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2, 2}, std::vector{ - -0.0141928, 0.0199444, 0.9397293, -0.1306681, -0.0764538, - 0.2502062, 0.0106821, -0.0037390, 0.0030187, 0.0012667, - -0.0019415, 0.0002286, -0.0000047, 0.0000018, -0.0000004, - 0.0152445, 0.0177389, 0.1013657, -0.9372823, -0.2210263, - -0.0005558, -0.0034130, -0.0052029, 0.0072537, -0.0004024, - -0.0000713, 0.0000724, -0.0000300, 0.0000083, 0.0006751, - 0.0035203, -0.0240347, 0.1709648, 0.5229215, 0.2932485, - 0.0860199, 0.0027357, -0.0005220, 0.0000965, -0.0000228, - 0.0000030, -0.0131150, 0.0171203, 0.3247224, -0.2613933, - -0.5284025, 0.0203516, -0.3073575, 0.0451257, -0.0392193, - -0.0195442, 0.0298046, -0.0033016, 0.0000268, -0.0000027, - -0.0000013, 0.0261096, 0.0295452, 0.1398144, -0.6061088, - -0.1206951, 0.7299127, 0.3275341, -0.1989825, 0.3077075, - -0.0324281, 0.0022473, -0.0011699, 0.0003343, -0.0000806, - -0.0003863, -0.0020750, 0.0241934, -0.0946237, -0.1144670, - -0.4164377, 0.1919972, 0.5592006, 0.4649712, 0.0739717, - 0.0014905, 0.0001087, -0.0067904, 0.0091802, 0.1458471, - -0.0987088, -0.3150808, 0.0839064, -0.4307024, 0.8336697, - 0.3368850, -0.2495807, 0.4083330, -0.0543641, 0.0016560, - -0.0007845, 0.0001823, -0.0188258, -0.0211213, -0.0994919, - 0.3189534, 0.0059632, -0.1863522, -0.7442138, 0.4156953, - 0.7229491, 0.2244747, -0.0010878, 0.0025321, -0.0003806, - 0.0001414, 0.0034078, -0.0047097, -0.0651759, 0.0320631, - 0.1721080, -0.0157034, 0.1309100, 0.1256863, -1.1840399, - 0.7808821, 0.3228149, 0.2950699, -0.0034688, 0.0024001, - -0.0005461, 0.0050029, 0.0056006, 0.0264012, -0.0783335, - 0.0042643, 0.0335532, 0.2248847, 0.0048074, -0.1874018, - -0.3902175, 0.1076938, 0.6266632, 0.4263521, 0.0338499, - -0.0011473, 0.0016323, 0.0198790, -0.0065341, -0.0588917, - -0.0034135, -0.0141908, -0.1177532, 0.5239394, -0.0559575, - -0.0485069, -0.8008331, 0.8565773, 0.4478187, 0.0095344}, + 0.0152445, 0.0261096, -0.0188258, 0.0050029, 0.0177389, + 0.0295452, -0.0211213, 0.0056006, 0.1013657, 0.1398144, + -0.0994919, 0.0264012, -0.9372823, -0.6061088, 0.3189534, + -0.0783335, -0.2210263, -0.1206951, 0.0059632, 0.0042643, + -0.0005558, 0.7299127, -0.1863522, 0.0335532, -0.0034130, + 0.3275341, -0.7442138, 0.2248847, -0.0052029, -0.1989825, + 0.4156953, 0.0048074, 0.0072537, 0.3077075, 0.7229491, + -0.1874018, -0.0004024, -0.0324281, 0.2244747, -0.3902175, + -0.0000713, 0.0022473, -0.0010878, 0.1076938, 0.0000724, + -0.0011699, 0.0025321, 0.6266632, -0.0000300, 0.0003343, + -0.0003806, 0.4263521, 0.0000083, -0.0000806, 0.0001414, + 0.0338499}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 1}), SlaterTypeAtomicShell( 2, @@ -3446,37 +2165,11 @@ static const std::map k99l_anion{ 3.010951, 1.978292, 1.023030, 0.380412}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - -0.0141928, 0.0199444, 0.9397293, -0.1306681, -0.0764538, - 0.2502062, 0.0106821, -0.0037390, 0.0030187, 0.0012667, - -0.0019415, 0.0002286, -0.0000047, 0.0000018, -0.0000004, - 0.0152445, 0.0177389, 0.1013657, -0.9372823, -0.2210263, - -0.0005558, -0.0034130, -0.0052029, 0.0072537, -0.0004024, - -0.0000713, 0.0000724, -0.0000300, 0.0000083, 0.0006751, - 0.0035203, -0.0240347, 0.1709648, 0.5229215, 0.2932485, - 0.0860199, 0.0027357, -0.0005220, 0.0000965, -0.0000228, - 0.0000030, -0.0131150, 0.0171203, 0.3247224, -0.2613933, - -0.5284025, 0.0203516, -0.3073575, 0.0451257, -0.0392193, - -0.0195442, 0.0298046, -0.0033016, 0.0000268, -0.0000027, - -0.0000013, 0.0261096, 0.0295452, 0.1398144, -0.6061088, - -0.1206951, 0.7299127, 0.3275341, -0.1989825, 0.3077075, - -0.0324281, 0.0022473, -0.0011699, 0.0003343, -0.0000806, - -0.0003863, -0.0020750, 0.0241934, -0.0946237, -0.1144670, - -0.4164377, 0.1919972, 0.5592006, 0.4649712, 0.0739717, - 0.0014905, 0.0001087, -0.0067904, 0.0091802, 0.1458471, - -0.0987088, -0.3150808, 0.0839064, -0.4307024, 0.8336697, - 0.3368850, -0.2495807, 0.4083330, -0.0543641, 0.0016560, - -0.0007845, 0.0001823, -0.0188258, -0.0211213, -0.0994919, - 0.3189534, 0.0059632, -0.1863522, -0.7442138, 0.4156953, - 0.7229491, 0.2244747, -0.0010878, 0.0025321, -0.0003806, - 0.0001414, 0.0034078, -0.0047097, -0.0651759, 0.0320631, - 0.1721080, -0.0157034, 0.1309100, 0.1256863, -1.1840399, - 0.7808821, 0.3228149, 0.2950699, -0.0034688, 0.0024001, - -0.0005461, 0.0050029, 0.0056006, 0.0264012, -0.0783335, - 0.0042643, 0.0335532, 0.2248847, 0.0048074, -0.1874018, - -0.3902175, 0.1076938, 0.6266632, 0.4263521, 0.0338499, - -0.0011473, 0.0016323, 0.0198790, -0.0065341, -0.0588917, - -0.0034135, -0.0141908, -0.1177532, 0.5239394, -0.0559575, - -0.0485069, -0.8008331, 0.8565773, 0.4478187, 0.0095344}, + 0.0006751, -0.0003863, 0.0035203, -0.0020750, -0.0240347, + 0.0241934, 0.1709648, -0.0946237, 0.5229215, -0.1144670, + 0.2932485, -0.4164377, 0.0860199, 0.1919972, 0.0027357, + 0.5592006, -0.0005220, 0.4649712, 0.0000965, 0.0739717, + -0.0000228, 0.0014905, 0.0000030, 0.0001087}, std::vector{5, 5}, std::vector{5, 5})})}, {52, SlaterTypeAtom( @@ -3496,37 +2189,21 @@ static const std::map k99l_anion{ 1.543469, 1.014789, 0.439220}, std::vector{1, 3, 1, 3, 3, 2, 2, 3, 3, 3, 2, 2, 2, 2, 1}, std::vector{ - -0.0143932, 0.0199657, 0.9392786, -0.1323231, -0.0782091, - 0.2537162, 0.0113479, -0.0058402, 0.0047792, 0.0014140, - -0.0023001, 0.0003876, -0.0000054, 0.0000022, -0.0000005, - 0.0151440, 0.0176003, 0.0998026, -0.9343140, -0.2228118, - 0.0022257, -0.0063711, -0.0073765, 0.0106251, -0.0010261, - -0.0001030, 0.0000940, -0.0000374, 0.0000102, 0.0007250, - 0.0035918, -0.0485453, 0.1881888, 0.5306449, 0.2876293, - 0.0895323, 0.0030475, -0.0008033, 0.0001623, -0.0000402, - 0.0000073, -0.0130455, 0.0168675, 0.3246354, -0.2635481, - -0.5381882, 0.0167374, -0.2978286, 0.0749923, -0.0640411, - -0.0224189, 0.0361803, -0.0057986, 0.0000280, -0.0000018, - -0.0000020, 0.0250414, 0.0283638, 0.1341043, -0.5997170, - -0.1289629, 0.6631113, 0.3622625, -0.2807217, 0.4584277, - -0.0746964, 0.0043449, -0.0015193, 0.0003748, -0.0000883, - -0.0004218, -0.0021485, 0.0429167, -0.1128511, -0.1185071, - -0.4534113, 0.2208888, 0.6263285, 0.4220345, 0.0456469, - 0.0008071, 0.0001145, -0.0067416, 0.0090121, 0.1463100, - -0.1010178, -0.3224378, 0.0817764, -0.4403559, 0.7030322, - 0.4583352, -0.3030897, 0.5285607, -0.0986951, 0.0020354, - -0.0009962, 0.0002393, -0.0185982, -0.0208815, -0.0983022, - 0.3235037, 0.0130857, -0.0273966, -0.8355113, 0.6827556, - 0.2943408, 0.3298143, -0.0022837, 0.0038092, -0.0000868, - 0.0001732, 0.0033951, -0.0046249, -0.0661231, 0.0342491, - 0.1775261, -0.0157055, 0.1459397, 0.4593905, -1.4349070, - 1.0804712, -0.2525433, 0.4958316, -0.0043522, 0.0032828, - -0.0007839, 0.0055130, 0.0061761, 0.0290949, -0.0879742, - 0.0035556, -0.0162770, 0.2836807, -0.0520832, -0.0174648, - -0.5822654, 0.0694874, 0.6741054, 0.4590286, 0.0362080, - -0.0012193, 0.0017158, 0.0212964, -0.0072532, -0.0647529, - -0.0046540, -0.0151956, -0.2893801, 0.6897869, -0.1251484, - 0.3129503, -1.1398850, 0.8986827, 0.4421499, 0.0094548}, + -0.0143932, -0.0130455, -0.0067416, 0.0033951, -0.0012193, + 0.0199657, 0.0168675, 0.0090121, -0.0046249, 0.0017158, + 0.9392786, 0.3246354, 0.1463100, -0.0661231, 0.0212964, + -0.1323231, -0.2635481, -0.1010178, 0.0342491, -0.0072532, + -0.0782091, -0.5381882, -0.3224378, 0.1775261, -0.0647529, + 0.2537162, 0.0167374, 0.0817764, -0.0157055, -0.0046540, + 0.0113479, -0.2978286, -0.4403559, 0.1459397, -0.0151956, + -0.0058402, 0.0749923, 0.7030322, 0.4593905, -0.2893801, + 0.0047792, -0.0640411, 0.4583352, -1.4349070, 0.6897869, + 0.0014140, -0.0224189, -0.3030897, 1.0804712, -0.1251484, + -0.0023001, 0.0361803, 0.5285607, -0.2525433, 0.3129503, + 0.0003876, -0.0057986, -0.0986951, 0.4958316, -1.1398850, + -0.0000054, 0.0000280, 0.0020354, -0.0043522, 0.8986827, + 0.0000022, -0.0000018, -0.0009962, 0.0032828, 0.4421499, + -0.0000005, -0.0000020, 0.0002393, -0.0007839, 0.0094548}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -3537,37 +2214,18 @@ static const std::map k99l_anion{ 0.704625, 0.439220}, std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2, 2}, std::vector{ - -0.0143932, 0.0199657, 0.9392786, -0.1323231, -0.0782091, - 0.2537162, 0.0113479, -0.0058402, 0.0047792, 0.0014140, - -0.0023001, 0.0003876, -0.0000054, 0.0000022, -0.0000005, - 0.0151440, 0.0176003, 0.0998026, -0.9343140, -0.2228118, - 0.0022257, -0.0063711, -0.0073765, 0.0106251, -0.0010261, - -0.0001030, 0.0000940, -0.0000374, 0.0000102, 0.0007250, - 0.0035918, -0.0485453, 0.1881888, 0.5306449, 0.2876293, - 0.0895323, 0.0030475, -0.0008033, 0.0001623, -0.0000402, - 0.0000073, -0.0130455, 0.0168675, 0.3246354, -0.2635481, - -0.5381882, 0.0167374, -0.2978286, 0.0749923, -0.0640411, - -0.0224189, 0.0361803, -0.0057986, 0.0000280, -0.0000018, - -0.0000020, 0.0250414, 0.0283638, 0.1341043, -0.5997170, - -0.1289629, 0.6631113, 0.3622625, -0.2807217, 0.4584277, - -0.0746964, 0.0043449, -0.0015193, 0.0003748, -0.0000883, - -0.0004218, -0.0021485, 0.0429167, -0.1128511, -0.1185071, - -0.4534113, 0.2208888, 0.6263285, 0.4220345, 0.0456469, - 0.0008071, 0.0001145, -0.0067416, 0.0090121, 0.1463100, - -0.1010178, -0.3224378, 0.0817764, -0.4403559, 0.7030322, - 0.4583352, -0.3030897, 0.5285607, -0.0986951, 0.0020354, - -0.0009962, 0.0002393, -0.0185982, -0.0208815, -0.0983022, - 0.3235037, 0.0130857, -0.0273966, -0.8355113, 0.6827556, - 0.2943408, 0.3298143, -0.0022837, 0.0038092, -0.0000868, - 0.0001732, 0.0033951, -0.0046249, -0.0661231, 0.0342491, - 0.1775261, -0.0157055, 0.1459397, 0.4593905, -1.4349070, - 1.0804712, -0.2525433, 0.4958316, -0.0043522, 0.0032828, - -0.0007839, 0.0055130, 0.0061761, 0.0290949, -0.0879742, - 0.0035556, -0.0162770, 0.2836807, -0.0520832, -0.0174648, - -0.5822654, 0.0694874, 0.6741054, 0.4590286, 0.0362080, - -0.0012193, 0.0017158, 0.0212964, -0.0072532, -0.0647529, - -0.0046540, -0.0151956, -0.2893801, 0.6897869, -0.1251484, - 0.3129503, -1.1398850, 0.8986827, 0.4421499, 0.0094548}, + 0.0151440, 0.0250414, -0.0185982, 0.0055130, 0.0176003, + 0.0283638, -0.0208815, 0.0061761, 0.0998026, 0.1341043, + -0.0983022, 0.0290949, -0.9343140, -0.5997170, 0.3235037, + -0.0879742, -0.2228118, -0.1289629, 0.0130857, 0.0035556, + 0.0022257, 0.6631113, -0.0273966, -0.0162770, -0.0063711, + 0.3622625, -0.8355113, 0.2836807, -0.0073765, -0.2807217, + 0.6827556, -0.0520832, 0.0106251, 0.4584277, 0.2943408, + -0.0174648, -0.0010261, -0.0746964, 0.3298143, -0.5822654, + -0.0001030, 0.0043449, -0.0022837, 0.0694874, 0.0000940, + -0.0015193, 0.0038092, 0.6741054, -0.0000374, 0.0003748, + -0.0000868, 0.4590286, 0.0000102, -0.0000883, 0.0001732, + 0.0362080}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 2}), SlaterTypeAtomicShell( 2, @@ -3576,37 +2234,11 @@ static const std::map k99l_anion{ 3.085856, 1.975996, 1.029740, 0.439220}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - -0.0143932, 0.0199657, 0.9392786, -0.1323231, -0.0782091, - 0.2537162, 0.0113479, -0.0058402, 0.0047792, 0.0014140, - -0.0023001, 0.0003876, -0.0000054, 0.0000022, -0.0000005, - 0.0151440, 0.0176003, 0.0998026, -0.9343140, -0.2228118, - 0.0022257, -0.0063711, -0.0073765, 0.0106251, -0.0010261, - -0.0001030, 0.0000940, -0.0000374, 0.0000102, 0.0007250, - 0.0035918, -0.0485453, 0.1881888, 0.5306449, 0.2876293, - 0.0895323, 0.0030475, -0.0008033, 0.0001623, -0.0000402, - 0.0000073, -0.0130455, 0.0168675, 0.3246354, -0.2635481, - -0.5381882, 0.0167374, -0.2978286, 0.0749923, -0.0640411, - -0.0224189, 0.0361803, -0.0057986, 0.0000280, -0.0000018, - -0.0000020, 0.0250414, 0.0283638, 0.1341043, -0.5997170, - -0.1289629, 0.6631113, 0.3622625, -0.2807217, 0.4584277, - -0.0746964, 0.0043449, -0.0015193, 0.0003748, -0.0000883, - -0.0004218, -0.0021485, 0.0429167, -0.1128511, -0.1185071, - -0.4534113, 0.2208888, 0.6263285, 0.4220345, 0.0456469, - 0.0008071, 0.0001145, -0.0067416, 0.0090121, 0.1463100, - -0.1010178, -0.3224378, 0.0817764, -0.4403559, 0.7030322, - 0.4583352, -0.3030897, 0.5285607, -0.0986951, 0.0020354, - -0.0009962, 0.0002393, -0.0185982, -0.0208815, -0.0983022, - 0.3235037, 0.0130857, -0.0273966, -0.8355113, 0.6827556, - 0.2943408, 0.3298143, -0.0022837, 0.0038092, -0.0000868, - 0.0001732, 0.0033951, -0.0046249, -0.0661231, 0.0342491, - 0.1775261, -0.0157055, 0.1459397, 0.4593905, -1.4349070, - 1.0804712, -0.2525433, 0.4958316, -0.0043522, 0.0032828, - -0.0007839, 0.0055130, 0.0061761, 0.0290949, -0.0879742, - 0.0035556, -0.0162770, 0.2836807, -0.0520832, -0.0174648, - -0.5822654, 0.0694874, 0.6741054, 0.4590286, 0.0362080, - -0.0012193, 0.0017158, 0.0212964, -0.0072532, -0.0647529, - -0.0046540, -0.0151956, -0.2893801, 0.6897869, -0.1251484, - 0.3129503, -1.1398850, 0.8986827, 0.4421499, 0.0094548}, + 0.0007250, -0.0004218, 0.0035918, -0.0021485, -0.0485453, + 0.0429167, 0.1881888, -0.1128511, 0.5306449, -0.1185071, + 0.2876293, -0.4534113, 0.0895323, 0.2208888, 0.0030475, + 0.6263285, -0.0008033, 0.4220345, 0.0001623, 0.0456469, + -0.0000402, 0.0008071, 0.0000073, 0.0001145}, std::vector{5, 5}, std::vector{5, 5})})}, {53, SlaterTypeAtom( @@ -3626,37 +2258,21 @@ static const std::map k99l_anion{ 1.664154, 1.112226, 0.508250}, std::vector{1, 3, 1, 3, 3, 2, 2, 3, 4, 3, 2, 2, 2, 2, 1}, std::vector{ - -0.0155173, 0.0204136, 0.9399270, -0.1302187, -0.0754311, - 0.2498953, 0.0106324, -0.0023242, 0.0013565, 0.0010172, - -0.0018215, 0.0004409, -0.0000053, 0.0000025, -0.0000006, - 0.0152038, 0.0176077, 0.0987903, -0.9311461, -0.2257140, - 0.0079736, -0.0120916, -0.0090579, 0.0139820, -0.0022583, - -0.0001386, 0.0001258, -0.0000501, 0.0000139, 0.0007950, - 0.0037971, -0.0329864, 0.1667721, 0.5247984, 0.2793710, - 0.1079769, 0.0029290, -0.0007920, 0.0001308, -0.0000396, - 0.0000103, -0.0137756, 0.0169859, 0.3257493, -0.2566192, - -0.5308314, 0.0284192, -0.3235624, 0.0330144, -0.0221871, - -0.0221393, 0.0387951, -0.0087909, 0.0000158, 0.0000052, - -0.0000043, 0.0240919, 0.0272491, 0.1287775, -0.5933682, - -0.1375959, 0.5140604, 0.4803682, -0.3568584, 0.6411659, - -0.1545951, 0.0057791, -0.0018849, 0.0004812, -0.0001093, - -0.0005190, -0.0025554, 0.0317327, -0.1009594, -0.1126362, - -0.4702185, 0.2106314, 0.6741838, 0.3930051, 0.0339939, - 0.0001353, 0.0001844, -0.0071152, 0.0090567, 0.1474089, - -0.0988619, -0.3127303, 0.0939526, -0.4704189, 1.0417484, - 0.0968833, -0.3641140, 0.6962698, -0.1795455, 0.0024659, - -0.0012446, 0.0003127, -0.0185268, -0.0207655, -0.0977567, - 0.3294933, 0.0204090, 0.3046644, -1.0946434, 0.9550797, - -0.2633789, 0.5543373, -0.0024413, 0.0036966, -0.0007063, - 0.0001654, 0.0036292, -0.0047029, -0.0674541, 0.0334948, - 0.1756113, -0.0209970, 0.1733543, -0.5273469, -0.3864838, - 1.3693752, -0.9461459, 0.8238781, -0.0050630, 0.0041826, - -0.0010541, 0.0059575, 0.0066626, 0.0313864, -0.0965045, - 0.0025838, -0.1395201, 0.4044950, -0.1209106, 0.2882797, - -0.8634674, 0.0656231, 0.7009569, 0.4626981, 0.0345341, - -0.0013745, 0.0018428, 0.0227067, -0.0068857, -0.0680776, - -0.0045298, -0.0220064, 0.1975418, 0.1998568, -0.2099566, - 0.8604314, -1.6350660, 0.9152105, 0.4586327, 0.0106418}, + -0.0155173, -0.0137756, -0.0071152, 0.0036292, -0.0013745, + 0.0204136, 0.0169859, 0.0090567, -0.0047029, 0.0018428, + 0.9399270, 0.3257493, 0.1474089, -0.0674541, 0.0227067, + -0.1302187, -0.2566192, -0.0988619, 0.0334948, -0.0068857, + -0.0754311, -0.5308314, -0.3127303, 0.1756113, -0.0680776, + 0.2498953, 0.0284192, 0.0939526, -0.0209970, -0.0045298, + 0.0106324, -0.3235624, -0.4704189, 0.1733543, -0.0220064, + -0.0023242, 0.0330144, 1.0417484, -0.5273469, 0.1975418, + 0.0013565, -0.0221871, 0.0968833, -0.3864838, 0.1998568, + 0.0010172, -0.0221393, -0.3641140, 1.3693752, -0.2099566, + -0.0018215, 0.0387951, 0.6962698, -0.9461459, 0.8604314, + 0.0004409, -0.0087909, -0.1795455, 0.8238781, -1.6350660, + -0.0000053, 0.0000158, 0.0024659, -0.0050630, 0.9152105, + 0.0000025, 0.0000052, -0.0012446, 0.0041826, 0.4586327, + -0.0000006, -0.0000043, 0.0003127, -0.0010541, 0.0106418}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -3667,37 +2283,18 @@ static const std::map k99l_anion{ 0.792179, 0.508250}, std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2, 2}, std::vector{ - -0.0155173, 0.0204136, 0.9399270, -0.1302187, -0.0754311, - 0.2498953, 0.0106324, -0.0023242, 0.0013565, 0.0010172, - -0.0018215, 0.0004409, -0.0000053, 0.0000025, -0.0000006, - 0.0152038, 0.0176077, 0.0987903, -0.9311461, -0.2257140, - 0.0079736, -0.0120916, -0.0090579, 0.0139820, -0.0022583, - -0.0001386, 0.0001258, -0.0000501, 0.0000139, 0.0007950, - 0.0037971, -0.0329864, 0.1667721, 0.5247984, 0.2793710, - 0.1079769, 0.0029290, -0.0007920, 0.0001308, -0.0000396, - 0.0000103, -0.0137756, 0.0169859, 0.3257493, -0.2566192, - -0.5308314, 0.0284192, -0.3235624, 0.0330144, -0.0221871, - -0.0221393, 0.0387951, -0.0087909, 0.0000158, 0.0000052, - -0.0000043, 0.0240919, 0.0272491, 0.1287775, -0.5933682, - -0.1375959, 0.5140604, 0.4803682, -0.3568584, 0.6411659, - -0.1545951, 0.0057791, -0.0018849, 0.0004812, -0.0001093, - -0.0005190, -0.0025554, 0.0317327, -0.1009594, -0.1126362, - -0.4702185, 0.2106314, 0.6741838, 0.3930051, 0.0339939, - 0.0001353, 0.0001844, -0.0071152, 0.0090567, 0.1474089, - -0.0988619, -0.3127303, 0.0939526, -0.4704189, 1.0417484, - 0.0968833, -0.3641140, 0.6962698, -0.1795455, 0.0024659, - -0.0012446, 0.0003127, -0.0185268, -0.0207655, -0.0977567, - 0.3294933, 0.0204090, 0.3046644, -1.0946434, 0.9550797, - -0.2633789, 0.5543373, -0.0024413, 0.0036966, -0.0007063, - 0.0001654, 0.0036292, -0.0047029, -0.0674541, 0.0334948, - 0.1756113, -0.0209970, 0.1733543, -0.5273469, -0.3864838, - 1.3693752, -0.9461459, 0.8238781, -0.0050630, 0.0041826, - -0.0010541, 0.0059575, 0.0066626, 0.0313864, -0.0965045, - 0.0025838, -0.1395201, 0.4044950, -0.1209106, 0.2882797, - -0.8634674, 0.0656231, 0.7009569, 0.4626981, 0.0345341, - -0.0013745, 0.0018428, 0.0227067, -0.0068857, -0.0680776, - -0.0045298, -0.0220064, 0.1975418, 0.1998568, -0.2099566, - 0.8604314, -1.6350660, 0.9152105, 0.4586327, 0.0106418}, + 0.0152038, 0.0240919, -0.0185268, 0.0059575, 0.0176077, + 0.0272491, -0.0207655, 0.0066626, 0.0987903, 0.1287775, + -0.0977567, 0.0313864, -0.9311461, -0.5933682, 0.3294933, + -0.0965045, -0.2257140, -0.1375959, 0.0204090, 0.0025838, + 0.0079736, 0.5140604, 0.3046644, -0.1395201, -0.0120916, + 0.4803682, -1.0946434, 0.4044950, -0.0090579, -0.3568584, + 0.9550797, -0.1209106, 0.0139820, 0.6411659, -0.2633789, + 0.2882797, -0.0022583, -0.1545951, 0.5543373, -0.8634674, + -0.0001386, 0.0057791, -0.0024413, 0.0656231, 0.0001258, + -0.0018849, 0.0036966, 0.7009569, -0.0000501, 0.0004812, + -0.0007063, 0.4626981, 0.0000139, -0.0001093, 0.0001654, + 0.0345341}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -3706,35 +2303,9 @@ static const std::map k99l_anion{ 3.214866, 1.994610, 0.998746, 0.508250}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - -0.0155173, 0.0204136, 0.9399270, -0.1302187, -0.0754311, - 0.2498953, 0.0106324, -0.0023242, 0.0013565, 0.0010172, - -0.0018215, 0.0004409, -0.0000053, 0.0000025, -0.0000006, - 0.0152038, 0.0176077, 0.0987903, -0.9311461, -0.2257140, - 0.0079736, -0.0120916, -0.0090579, 0.0139820, -0.0022583, - -0.0001386, 0.0001258, -0.0000501, 0.0000139, 0.0007950, - 0.0037971, -0.0329864, 0.1667721, 0.5247984, 0.2793710, - 0.1079769, 0.0029290, -0.0007920, 0.0001308, -0.0000396, - 0.0000103, -0.0137756, 0.0169859, 0.3257493, -0.2566192, - -0.5308314, 0.0284192, -0.3235624, 0.0330144, -0.0221871, - -0.0221393, 0.0387951, -0.0087909, 0.0000158, 0.0000052, - -0.0000043, 0.0240919, 0.0272491, 0.1287775, -0.5933682, - -0.1375959, 0.5140604, 0.4803682, -0.3568584, 0.6411659, - -0.1545951, 0.0057791, -0.0018849, 0.0004812, -0.0001093, - -0.0005190, -0.0025554, 0.0317327, -0.1009594, -0.1126362, - -0.4702185, 0.2106314, 0.6741838, 0.3930051, 0.0339939, - 0.0001353, 0.0001844, -0.0071152, 0.0090567, 0.1474089, - -0.0988619, -0.3127303, 0.0939526, -0.4704189, 1.0417484, - 0.0968833, -0.3641140, 0.6962698, -0.1795455, 0.0024659, - -0.0012446, 0.0003127, -0.0185268, -0.0207655, -0.0977567, - 0.3294933, 0.0204090, 0.3046644, -1.0946434, 0.9550797, - -0.2633789, 0.5543373, -0.0024413, 0.0036966, -0.0007063, - 0.0001654, 0.0036292, -0.0047029, -0.0674541, 0.0334948, - 0.1756113, -0.0209970, 0.1733543, -0.5273469, -0.3864838, - 1.3693752, -0.9461459, 0.8238781, -0.0050630, 0.0041826, - -0.0010541, 0.0059575, 0.0066626, 0.0313864, -0.0965045, - 0.0025838, -0.1395201, 0.4044950, -0.1209106, 0.2882797, - -0.8634674, 0.0656231, 0.7009569, 0.4626981, 0.0345341, - -0.0013745, 0.0018428, 0.0227067, -0.0068857, -0.0680776, - -0.0045298, -0.0220064, 0.1975418, 0.1998568, -0.2099566, - 0.8604314, -1.6350660, 0.9152105, 0.4586327, 0.0106418}, + 0.0007950, -0.0005190, 0.0037971, -0.0025554, -0.0329864, + 0.0317327, 0.1667721, -0.1009594, 0.5247984, -0.1126362, + 0.2793710, -0.4702185, 0.1079769, 0.2106314, 0.0029290, + 0.6741838, -0.0007920, 0.3930051, 0.0001308, 0.0339939, + -0.0000396, 0.0001353, 0.0000103, 0.0001844}, std::vector{5, 5}, std::vector{5, 5})})}}; diff --git a/include/integratorxx/atomic_densities/k99l_cation.cpp b/include/integratorxx/atomic_densities/k99l_cation.cpp index 0857243..3a11adb 100644 --- a/include/integratorxx/atomic_densities/k99l_cation.cpp +++ b/include/integratorxx/atomic_densities/k99l_cation.cpp @@ -36,11 +36,11 @@ static const std::map k99l_cation{ std::vector{12.893979, 7.512987, 5.403531, 4.422860, 3.117200, 1.552788, 1.181205, 1.154250}, std::vector{1, 2, 1, 2, 1, 2, 2, 1}, - std::vector{-0.0022254, -0.0118931, 0.3875011, - 0.1991663, 0.4717797, 0.0094101, 0.0045259, - -0.0194427, 0.0005419, 0.0019158, - -0.0349763, 0.0066219, -0.1099453, - 0.2390992, 1.1745744, -0.4630159}, + std::vector{ + -0.0022254, 0.0005419, -0.0118931, 0.0019158, 0.3875011, + -0.0349763, 0.1991663, 0.0066219, 0.4717797, -0.1099453, + 0.0094101, 0.2390992, 0.0045259, 1.1745744, -0.0194427, + -0.4630159}, std::vector{1, 1}, std::vector{1, 0})})}, {5, SlaterTypeAtom( @@ -57,11 +57,11 @@ static const std::map k99l_cation{ std::vector{19.552542, 7.836769, 6.239598, 4.180846, 2.454754, 1.925902, 1.356578, 1.321986}, std::vector{1, 1, 2, 1, 1, 2, 1, 2}, - std::vector{ - -0.0005259, 0.2163033, 0.1451222, 0.6724596, -0.0030166, - 0.0040794, -0.0061783, 0.0009129, 0.0001235, 0.0068743, - 0.0322259, -0.1893342, -0.9720114, -0.4406588, 1.8229831, - 0.3672927}, + std::vector{-0.0005259, 0.0001235, 0.2163033, + 0.0068743, 0.1451222, 0.0322259, 0.6724596, + -0.1893342, -0.0030166, -0.9720114, + 0.0040794, -0.4406588, -0.0061783, + 1.8229831, 0.0009129, 0.3672927}, std::vector{1, 1}, std::vector{1, 1})})}, {6, SlaterTypeAtom( @@ -78,24 +78,20 @@ static const std::map k99l_cation{ std::vector{22.454541, 9.614463, 7.721450, 5.166228, 3.178746, 2.397569, 1.425365, 1.345184}, std::vector{1, 1, 2, 1, 1, 2, 1, 2}, - std::vector{ - -0.0005984, 0.1852569, 0.1243627, 0.7131840, 0.0023454, - 0.0009096, -0.0001368, 0.0000628, 0.0000857, 0.0092705, - -0.0120655, 0.0790120, 0.2559441, 0.6807658, 0.0323882, - 0.0001428, 0.0086694, 0.0286310, -0.1798031, -0.7995511, - -0.3147955, 1.8811429, -0.0340893}, + std::vector{-0.0005984, 0.0001428, 0.1852569, + 0.0086694, 0.1243627, 0.0286310, 0.7131840, + -0.1798031, 0.0023454, -0.7995511, + 0.0009096, -0.3147955, -0.0001368, + 1.8811429, 0.0000628, -0.0340893}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, std::vector{14.444276, 6.956407, 4.615855, 3.483233, 2.220195, 1.498940, 1.345184}, std::vector{3, 2, 2, 2, 2, 2, 3}, - std::vector{ - -0.0005984, 0.1852569, 0.1243627, 0.7131840, 0.0023454, - 0.0009096, -0.0001368, 0.0000628, 0.0000857, 0.0092705, - -0.0120655, 0.0790120, 0.2559441, 0.6807658, 0.0323882, - 0.0001428, 0.0086694, 0.0286310, -0.1798031, -0.7995511, - -0.3147955, 1.8811429, -0.0340893}, + std::vector{0.0000857, 0.0092705, -0.0120655, + 0.0790120, 0.2559441, 0.6807658, + 0.0323882}, std::vector{1}, std::vector{0})})}, {7, SlaterTypeAtom( @@ -113,23 +109,18 @@ static const std::map k99l_cation{ 3.876285, 2.839197, 1.638966, 1.490012}, std::vector{1, 1, 2, 1, 1, 2, 1, 2}, std::vector{ - 0.0007202, -0.1576811, -0.1069596, -0.7483314, -0.0093307, - -0.0006600, -0.0005458, 0.0000317, 0.0000982, 0.0062827, - 0.0044830, 0.1217127, 0.3138426, 0.5833163, 0.0223526, - 0.0001677, 0.0095678, 0.0254290, -0.1746595, -0.7005232, - -0.2212778, 1.6794828, -0.0122038}, + 0.0007202, 0.0001677, -0.1576811, 0.0095678, -0.1069596, + 0.0254290, -0.7483314, -0.1746595, -0.0093307, -0.7005232, + -0.0006600, -0.2212778, -0.0005458, 1.6794828, 0.0000317, + -0.0122038}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, std::vector{16.238644, 8.531627, 4.960330, 3.669059, 2.412855, 1.677083, 1.490012}, std::vector{3, 2, 2, 2, 2, 2, 3}, - std::vector{ - 0.0007202, -0.1576811, -0.1069596, -0.7483314, -0.0093307, - -0.0006600, -0.0005458, 0.0000317, 0.0000982, 0.0062827, - 0.0044830, 0.1217127, 0.3138426, 0.5833163, 0.0223526, - 0.0001677, 0.0095678, 0.0254290, -0.1746595, -0.7005232, - -0.2212778, 1.6794828, -0.0122038}, + std::vector{0.0000982, 0.0062827, 0.0044830, 0.1217127, + 0.3138426, 0.5833163, 0.0223526}, std::vector{2}, std::vector{0})})}, {8, SlaterTypeAtom( @@ -147,23 +138,18 @@ static const std::map k99l_cation{ 4.615700, 3.338585, 1.841282, 1.629055}, std::vector{1, 1, 2, 1, 1, 2, 1, 2}, std::vector{ - 0.0007370, -0.1450721, -0.0998973, -0.7613866, -0.0144516, - -0.0009627, -0.0006986, 0.0000368, 0.0001036, 0.0051311, - 0.0262024, 0.1472171, 0.3428229, 0.5188278, 0.0171613, - 0.0001693, 0.0095572, 0.0226110, -0.1669339, -0.6315700, - -0.1518039, 1.5407668, -0.0064379}, + 0.0007370, 0.0001693, -0.1450721, 0.0095572, -0.0998973, + 0.0226110, -0.7613866, -0.1669339, -0.0144516, -0.6315700, + -0.0009627, -0.1518039, -0.0006986, 1.5407668, 0.0000368, + -0.0064379}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, std::vector{18.267737, 9.989752, 5.270533, 3.934220, 2.650524, 1.853557, 1.629055}, std::vector{3, 2, 2, 2, 2, 2, 3}, - std::vector{ - 0.0007370, -0.1450721, -0.0998973, -0.7613866, -0.0144516, - -0.0009627, -0.0006986, 0.0000368, 0.0001036, 0.0051311, - 0.0262024, 0.1472171, 0.3428229, 0.5188278, 0.0171613, - 0.0001693, 0.0095572, 0.0226110, -0.1669339, -0.6315700, - -0.1518039, 1.5407668, -0.0064379}, + std::vector{0.0001036, 0.0051311, 0.0262024, 0.1472171, + 0.3428229, 0.5188278, 0.0171613}, std::vector{3}, std::vector{0})})}, {9, SlaterTypeAtom( @@ -181,23 +167,18 @@ static const std::map k99l_cation{ 5.356575, 3.896304, 2.053128, 1.699484}, std::vector{1, 1, 2, 1, 1, 2, 1, 2}, std::vector{ - 0.0006932, -0.1374212, -0.0955170, -0.7683816, -0.0182997, - -0.0011950, -0.0008885, 0.0000325, 0.0001017, 0.0040208, - 0.0541934, 0.1861459, 0.3445465, 0.4634053, 0.0154226, - 0.0001575, 0.0099251, 0.0209848, -0.1610834, -0.5929072, - -0.0993401, 1.4467923, -0.0009581}, + 0.0006932, 0.0001575, -0.1374212, 0.0099251, -0.0955170, + 0.0209848, -0.7683816, -0.1610834, -0.0182997, -0.5929072, + -0.0011950, -0.0993401, -0.0008885, 1.4467923, 0.0000325, + -0.0009581}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, std::vector{20.487784, 11.578430, 5.669336, 4.138776, 2.810319, 1.955380, 1.699484}, std::vector{3, 2, 2, 2, 2, 2, 3}, - std::vector{ - 0.0006932, -0.1374212, -0.0955170, -0.7683816, -0.0182997, - -0.0011950, -0.0008885, 0.0000325, 0.0001017, 0.0040208, - 0.0541934, 0.1861459, 0.3445465, 0.4634053, 0.0154226, - 0.0001575, 0.0099251, 0.0209848, -0.1610834, -0.5929072, - -0.0993401, 1.4467923, -0.0009581}, + std::vector{0.0001017, 0.0040208, 0.0541934, 0.1861459, + 0.3445465, 0.4634053, 0.0154226}, std::vector{3}, std::vector{1})})}, {10, SlaterTypeAtom( @@ -217,11 +198,11 @@ static const std::map k99l_cation{ 1.792539}, std::vector{1, 1, 2, 1, 1, 2, 1, 2}, std::vector{ - 0.0006517, -0.1300724, -0.0911229, -0.7765145, -0.0210099, - -0.0012269, -0.0010239, 0.0000318, 0.0000994, 0.0033089, - 0.0737967, 0.2239485, 0.3524439, 0.4087274, 0.0118909, - 0.0001338, 0.0145852, 0.0240362, -0.1814771, -0.5609139, - -0.0606112, 1.3920991, 0.0016472}, + 0.0006517, 0.0001338, + -0.1300724, 0.0145852, -0.0911229, + 0.0240362, -0.7765145, -0.1814771, -0.0210099, -0.5609139, + -0.0012269, -0.0606112, + -0.0010239, 1.3920991, 0.0000318, 0.0016472}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, @@ -230,12 +211,9 @@ static const std::map k99l_cation{ 2.064486, 1.792539}, std::vector{3, 2, 2, 2, 2, 2, 3}, - std::vector{ - 0.0006517, -0.1300724, -0.0911229, -0.7765145, -0.0210099, - -0.0012269, -0.0010239, 0.0000318, 0.0000994, 0.0033089, - 0.0737967, 0.2239485, 0.3524439, 0.4087274, 0.0118909, - 0.0001338, 0.0145852, 0.0240362, -0.1814771, -0.5609139, - -0.0606112, 1.3920991, 0.0016472}, + std::vector{0.0000994, 0.0033089, 0.0737967, 0.2239485, + 0.3524439, 0.4087274, + 0.0118909}, std::vector{3}, std::vector{2})})}, {11, SlaterTypeAtom( @@ -254,23 +232,20 @@ static const std::map k99l_cation{ 1.895886}, std::vector{1, 1, 2, 1, 1, 2, 1, 2}, std::vector{ - -0.0006231, 0.1289430, 0.0914534, 0.7763334, 0.0215878, - 0.0015130, 0.0011207, -0.0000302, 0.0000918, 0.0029693, - 0.0948327, 0.2647974, 0.3614230, 0.3465004, 0.0078852, - 0.0001173, 0.0176200, 0.0257231, -0.1956336, -0.5325836, - -0.0307722, 1.3468561, 0.0026824}, + -0.0006231, 0.0001173, 0.1289430, 0.0176200, 0.0914534, + 0.0257231, 0.7763334, -0.1956336, 0.0215878, -0.5325836, + 0.0015130, -0.0307722, 0.0011207, 1.3468561, -0.0000302, + 0.0026824}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, std::vector{25.035874, 14.553626, 6.758888, 4.571932, - 3.037726, 2.162522, 1.895886}, + 3.037726, + 2.162522, + 1.895886}, std::vector{3, 2, 2, 2, 2, 2, 3}, - std::vector{ - -0.0006231, 0.1289430, 0.0914534, 0.7763334, 0.0215878, - 0.0015130, 0.0011207, -0.0000302, 0.0000918, 0.0029693, - 0.0948327, 0.2647974, 0.3614230, 0.3465004, 0.0078852, - 0.0001173, 0.0176200, 0.0257231, -0.1956336, -0.5325836, - -0.0307722, 1.3468561, 0.0026824}, + std::vector{0.0000918, 0.0029693, 0.0948327, 0.2647974, + 0.3614230, 0.3465004, 0.0078852}, std::vector{3}, std::vector{3})})}, {12, SlaterTypeAtom( @@ -291,29 +266,20 @@ static const std::map k99l_cation{ 1.040615}, std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, std::vector{ - 0.0006381, -0.3590905, -0.1990386, -0.4741561, -0.0023402, - 0.0004358, -0.0006306, 0.0001132, 0.0000004, -0.0002397, - 0.0000884, 0.0028602, 0.1231105, 0.3114869, 0.5050633, - 0.1240642, 0.0002805, 0.0002759, 0.0587311, 0.0551448, - -0.4445466, 0.3903349, -0.5219190, 1.2277256, 0.0138485, - 0.0023073, -0.0420458, -0.0000503, -0.0150626, -0.0140141, - 0.1003790, -0.1201024, 0.0686226, -0.3378383, 0.4161351, - 0.5688742, 0.1486247}, + 0.0006381, 0.0002759, -0.0000503, -0.3590905, 0.0587311, + -0.0150626, -0.1990386, 0.0551448, -0.0140141, -0.4741561, + -0.4445466, 0.1003790, -0.0023402, 0.3903349, -0.1201024, + 0.0004358, -0.5219190, 0.0686226, -0.0006306, 1.2277256, + -0.3378383, 0.0001132, 0.0138485, 0.4161351, 0.0000004, + 0.0023073, 0.5688742, -0.0002397, -0.0420458, 0.1486247}, std::vector{1, 1, 1}, std::vector{1, 1, 0}), SlaterTypeAtomicShell( 1, std::vector{27.569118, 15.967731, 7.248739, 4.754054, 3.082852, 2.257316, 1.040615}, std::vector{3, 2, 2, 2, 2, 2, 3}, - std::vector{ - 0.0006381, -0.3590905, -0.1990386, -0.4741561, -0.0023402, - 0.0004358, -0.0006306, 0.0001132, 0.0000004, -0.0002397, - 0.0000884, 0.0028602, 0.1231105, 0.3114869, 0.5050633, - 0.1240642, 0.0002805, 0.0002759, 0.0587311, 0.0551448, - -0.4445466, 0.3903349, -0.5219190, 1.2277256, 0.0138485, - 0.0023073, -0.0420458, -0.0000503, -0.0150626, -0.0140141, - 0.1003790, -0.1201024, 0.0686226, -0.3378383, 0.4161351, - 0.5688742, 0.1486247}, + std::vector{0.0000884, 0.0028602, 0.1231105, 0.3114869, + 0.5050633, 0.1240642, 0.0002805}, std::vector{3}, std::vector{3})})}, {13, SlaterTypeAtom( @@ -334,29 +300,20 @@ static const std::map k99l_cation{ 1.142189}, std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, std::vector{ - 0.0006361, -0.3440437, -0.1939113, -0.4935399, -0.0014659, - 0.0011555, -0.0016352, 0.0002794, 0.0000213, -0.0006048, - 0.0000824, 0.0026588, 0.1407670, 0.3392928, 0.5259332, - 0.0502777, 0.0002970, 0.0002728, 0.0623928, 0.0565499, - -0.4610859, 0.3297871, -0.2665428, 1.0191844, -0.0014236, - -0.0001947, 0.0034832, -0.0000820, -0.0144223, -0.0131978, - 0.1017995, -0.1589242, -0.0810561, -0.2726152, 0.4002417, - 0.4901999, 0.3115090}, + 0.0006361, 0.0002728, -0.0000820, -0.3440437, 0.0623928, + -0.0144223, -0.1939113, 0.0565499, -0.0131978, -0.4935399, + -0.4610859, 0.1017995, -0.0014659, 0.3297871, -0.1589242, + 0.0011555, -0.2665428, -0.0810561, -0.0016352, 1.0191844, + -0.2726152, 0.0002794, -0.0014236, 0.4002417, 0.0000213, + -0.0001947, 0.4901999, -0.0006048, 0.0034832, 0.3115090}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{30.684557, 17.454878, 7.832108, 5.026460, 3.397058, 2.323988, 1.142189}, std::vector{3, 2, 2, 2, 2, 2, 3}, - std::vector{ - 0.0006361, -0.3440437, -0.1939113, -0.4935399, -0.0014659, - 0.0011555, -0.0016352, 0.0002794, 0.0000213, -0.0006048, - 0.0000824, 0.0026588, 0.1407670, 0.3392928, 0.5259332, - 0.0502777, 0.0002970, 0.0002728, 0.0623928, 0.0565499, - -0.4610859, 0.3297871, -0.2665428, 1.0191844, -0.0014236, - -0.0001947, 0.0034832, -0.0000820, -0.0144223, -0.0131978, - 0.1017995, -0.1589242, -0.0810561, -0.2726152, 0.4002417, - 0.4901999, 0.3115090}, + std::vector{0.0000824, 0.0026588, 0.1407670, 0.3392928, + 0.5259332, 0.0502777, 0.0002970}, std::vector{3}, std::vector{3})})}, {14, SlaterTypeAtom( @@ -377,16 +334,12 @@ static const std::map k99l_cation{ 1.082471}, std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, std::vector{ - 0.0005962, -0.3353354, -0.1880051, -0.5071434, -0.0013365, - 0.0010953, -0.0017617, 0.0001144, 0.0001330, -0.0003908, - -0.0001124, 0.0032217, -0.0078257, 0.4324713, 0.3549870, - 0.0874609, 0.2180429, 0.0069988, 0.0009503, -0.0000526, - 0.0002624, 0.0664880, 0.0578910, -0.4740273, 0.2908872, - -0.2408478, 1.0346409, 0.0002153, -0.0006158, 0.0018110, - 0.0000270, -0.0007130, 0.0008398, -0.0841347, -0.0194416, - 0.0102279, -0.2820027, -0.0634605, 1.0631962, 0.0867202, - -0.0000838, -0.0181474, -0.0158254, 0.1180100, -0.1834909, - -0.1359697, -0.2417828, 0.3547082, 0.4507824, 0.3954924}, + 0.0005962, 0.0002624, -0.0000838, -0.3353354, 0.0664880, + -0.0181474, -0.1880051, 0.0578910, -0.0158254, -0.5071434, + -0.4740273, 0.1180100, -0.0013365, 0.2908872, -0.1834909, + 0.0010953, -0.2408478, -0.1359697, -0.0017617, 1.0346409, + -0.2417828, 0.0001144, 0.0002153, 0.3547082, 0.0001330, + -0.0006158, 0.4507824, -0.0003908, 0.0018110, 0.3954924}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -395,16 +348,10 @@ static const std::map k99l_cation{ 1.153748, 1.082471}, std::vector{2, 2, 4, 2, 3, 4, 2, 3, 2, 3}, std::vector{ - 0.0005962, -0.3353354, -0.1880051, -0.5071434, -0.0013365, - 0.0010953, -0.0017617, 0.0001144, 0.0001330, -0.0003908, - -0.0001124, 0.0032217, -0.0078257, 0.4324713, 0.3549870, - 0.0874609, 0.2180429, 0.0069988, 0.0009503, -0.0000526, - 0.0002624, 0.0664880, 0.0578910, -0.4740273, 0.2908872, - -0.2408478, 1.0346409, 0.0002153, -0.0006158, 0.0018110, - 0.0000270, -0.0007130, 0.0008398, -0.0841347, -0.0194416, - 0.0102279, -0.2820027, -0.0634605, 1.0631962, 0.0867202, - -0.0000838, -0.0181474, -0.0158254, 0.1180100, -0.1834909, - -0.1359697, -0.2417828, 0.3547082, 0.4507824, 0.3954924}, + -0.0001124, 0.0000270, 0.0032217, -0.0007130, -0.0078257, + 0.0008398, 0.4324713, -0.0841347, 0.3549870, -0.0194416, + 0.0874609, 0.0102279, 0.2180429, -0.2820027, 0.0069988, + -0.0634605, 0.0009503, 1.0631962, -0.0000526, 0.0867202}, std::vector{3, 1}, std::vector{3, 0})})}, {15, SlaterTypeAtom( @@ -425,16 +372,12 @@ static const std::map k99l_cation{ 1.199982}, std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, std::vector{ - 0.0005190, -0.3479806, -0.1896623, -0.4929711, -0.0003575, - 0.0018506, -0.0031639, 0.0000879, 0.0001357, -0.0003388, - -0.0001255, 0.0023625, -0.0035419, 0.4401183, 0.4444320, - 0.1254342, 0.0937758, 0.0010757, 0.0012343, -0.0000704, - 0.0002508, 0.0683033, 0.0571658, -0.4834348, 0.1955318, - -0.3117828, 1.1968955, 0.0009384, 0.0001069, 0.0001748, - 0.0000334, -0.0005530, -0.0002165, -0.1031732, -0.0742596, - -0.0141574, -0.2588732, 0.0144892, 1.0531228, 0.0780512, - -0.0000802, -0.0208860, -0.0174677, 0.1297079, -0.1758223, - -0.1453819, -0.2789016, 0.3554042, 0.4396081, 0.4217097}, + 0.0005190, 0.0002508, -0.0000802, -0.3479806, 0.0683033, + -0.0208860, -0.1896623, 0.0571658, -0.0174677, -0.4929711, + -0.4834348, 0.1297079, -0.0003575, 0.1955318, -0.1758223, + 0.0018506, -0.3117828, -0.1453819, -0.0031639, 1.1968955, + -0.2789016, 0.0000879, 0.0009384, 0.3554042, 0.0001357, + 0.0001069, 0.4396081, -0.0003388, 0.0001748, 0.4217097}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -443,16 +386,10 @@ static const std::map k99l_cation{ 1.329479, 1.199982}, std::vector{2, 2, 4, 2, 3, 4, 2, 3, 2, 3}, std::vector{ - 0.0005190, -0.3479806, -0.1896623, -0.4929711, -0.0003575, - 0.0018506, -0.0031639, 0.0000879, 0.0001357, -0.0003388, - -0.0001255, 0.0023625, -0.0035419, 0.4401183, 0.4444320, - 0.1254342, 0.0937758, 0.0010757, 0.0012343, -0.0000704, - 0.0002508, 0.0683033, 0.0571658, -0.4834348, 0.1955318, - -0.3117828, 1.1968955, 0.0009384, 0.0001069, 0.0001748, - 0.0000334, -0.0005530, -0.0002165, -0.1031732, -0.0742596, - -0.0141574, -0.2588732, 0.0144892, 1.0531228, 0.0780512, - -0.0000802, -0.0208860, -0.0174677, 0.1297079, -0.1758223, - -0.1453819, -0.2789016, 0.3554042, 0.4396081, 0.4217097}, + -0.0001255, 0.0000334, 0.0023625, -0.0005530, -0.0035419, + -0.0002165, 0.4401183, -0.1031732, 0.4444320, -0.0742596, + 0.1254342, -0.0141574, 0.0937758, -0.2588732, 0.0010757, + 0.0144892, 0.0012343, 1.0531228, -0.0000704, 0.0780512}, std::vector{3, 2}, std::vector{3, 0})})}, {16, SlaterTypeAtom( @@ -473,16 +410,12 @@ static const std::map k99l_cation{ 1.312850}, std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, std::vector{ - 0.0004707, -0.3419043, -0.1831483, -0.5044034, -0.0004144, - 0.0017211, -0.0030945, 0.0000437, 0.0000568, -0.0001231, - 0.0001197, -0.0022504, 0.0036841, -0.4329361, -0.4385415, - -0.1217259, -0.1066655, -0.0002544, -0.0009481, 0.0001319, - 0.0002372, 0.0734009, 0.0589310, -0.4954328, 0.1178072, - -0.3302621, 1.2894052, 0.0015659, -0.0005140, 0.0016437, - 0.0000274, -0.0004842, -0.0010597, -0.1158339, -0.1060264, - -0.0459839, -0.1760189, 0.1048132, 0.9709810, 0.0517472, - -0.0000763, -0.0244890, -0.0196349, 0.1418930, -0.2216397, - -0.2198062, -0.1805025, 0.3695179, 0.4332872, 0.4167349}, + 0.0004707, 0.0002372, -0.0000763, -0.3419043, 0.0734009, + -0.0244890, -0.1831483, 0.0589310, -0.0196349, -0.5044034, + -0.4954328, 0.1418930, -0.0004144, 0.1178072, -0.2216397, + 0.0017211, -0.3302621, -0.2198062, -0.0030945, 1.2894052, + -0.1805025, 0.0000437, 0.0015659, 0.3695179, 0.0000568, + -0.0005140, 0.4332872, -0.0001231, 0.0016437, 0.4167349}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -491,16 +424,10 @@ static const std::map k99l_cation{ 1.457182, 1.312850}, std::vector{2, 2, 4, 2, 3, 4, 2, 3, 2, 3}, std::vector{ - 0.0004707, -0.3419043, -0.1831483, -0.5044034, -0.0004144, - 0.0017211, -0.0030945, 0.0000437, 0.0000568, -0.0001231, - 0.0001197, -0.0022504, 0.0036841, -0.4329361, -0.4385415, - -0.1217259, -0.1066655, -0.0002544, -0.0009481, 0.0001319, - 0.0002372, 0.0734009, 0.0589310, -0.4954328, 0.1178072, - -0.3302621, 1.2894052, 0.0015659, -0.0005140, 0.0016437, - 0.0000274, -0.0004842, -0.0010597, -0.1158339, -0.1060264, - -0.0459839, -0.1760189, 0.1048132, 0.9709810, 0.0517472, - -0.0000763, -0.0244890, -0.0196349, 0.1418930, -0.2216397, - -0.2198062, -0.1805025, 0.3695179, 0.4332872, 0.4167349}, + 0.0001197, 0.0000274, -0.0022504, -0.0004842, 0.0036841, + -0.0010597, -0.4329361, -0.1158339, -0.4385415, -0.1060264, + -0.1217259, -0.0459839, -0.1066655, -0.1760189, -0.0002544, + 0.1048132, -0.0009481, 0.9709810, 0.0001319, 0.0517472}, std::vector{3, 3}, std::vector{3, 0})})}, {17, SlaterTypeAtom( @@ -521,16 +448,12 @@ static const std::map k99l_cation{ 1.370245}, std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, std::vector{ - -0.0004405, 0.3379044, 0.1795108, 0.5115036, -0.0010683, - -0.0030354, 0.0055606, -0.0000324, -0.0000404, 0.0000592, - -0.0001465, 0.0016952, -0.0014493, 0.4251351, 0.4582471, - 0.1222902, 0.0910895, 0.0004342, 0.0016382, -0.0000453, - 0.0002289, 0.0754831, 0.0588621, -0.5022667, -0.0012269, - -0.4153756, 1.4861077, 0.0023314, 0.0001914, 0.0004336, - 0.0000382, -0.0003804, -0.0013191, -0.1241108, -0.1394890, - -0.0678899, -0.1175171, 0.1327532, 0.9389690, 0.0567225, - -0.0000737, -0.0286536, -0.0222061, 0.1580000, -0.2024156, - -0.2135670, -0.1863398, 0.3954535, 0.4715283, 0.3353559}, + -0.0004405, 0.0002289, -0.0000737, 0.3379044, 0.0754831, + -0.0286536, 0.1795108, 0.0588621, -0.0222061, 0.5115036, + -0.5022667, 0.1580000, -0.0010683, -0.0012269, -0.2024156, + -0.0030354, -0.4153756, -0.2135670, 0.0055606, 1.4861077, + -0.1863398, -0.0000324, 0.0023314, 0.3954535, -0.0000404, + 0.0001914, 0.4715283, 0.0000592, 0.0004336, 0.3353559}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -539,16 +462,10 @@ static const std::map k99l_cation{ 1.576178, 1.370245}, std::vector{2, 2, 4, 2, 3, 4, 2, 3, 2, 3}, std::vector{ - -0.0004405, 0.3379044, 0.1795108, 0.5115036, -0.0010683, - -0.0030354, 0.0055606, -0.0000324, -0.0000404, 0.0000592, - -0.0001465, 0.0016952, -0.0014493, 0.4251351, 0.4582471, - 0.1222902, 0.0910895, 0.0004342, 0.0016382, -0.0000453, - 0.0002289, 0.0754831, 0.0588621, -0.5022667, -0.0012269, - -0.4153756, 1.4861077, 0.0023314, 0.0001914, 0.0004336, - 0.0000382, -0.0003804, -0.0013191, -0.1241108, -0.1394890, - -0.0678899, -0.1175171, 0.1327532, 0.9389690, 0.0567225, - -0.0000737, -0.0286536, -0.0222061, 0.1580000, -0.2024156, - -0.2135670, -0.1863398, 0.3954535, 0.4715283, 0.3353559}, + -0.0001465, 0.0000382, 0.0016952, -0.0003804, -0.0014493, + -0.0013191, 0.4251351, -0.1241108, 0.4582471, -0.1394890, + 0.1222902, -0.0678899, 0.0910895, -0.1175171, 0.0004342, + 0.1327532, 0.0016382, 0.9389690, -0.0000453, 0.0567225}, std::vector{3, 3}, std::vector{3, 1})})}, {18, SlaterTypeAtom( @@ -569,16 +486,12 @@ static const std::map k99l_cation{ 1.445917}, std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, std::vector{ - -0.0004309, 0.3263347, 0.1744946, 0.5275146, -0.0052807, - -0.0069316, 0.0129751, -0.0000541, -0.0000237, 0.0000293, - -0.0001504, 0.0014071, -0.0001129, 0.4226293, 0.4876776, - 0.1304970, 0.0563709, 0.0002690, 0.0021016, -0.0000024, - 0.0002188, 0.0763964, 0.0585132, -0.5064536, -0.1675905, - -0.5349609, 1.7604617, 0.0029013, 0.0004803, 0.0001777, - 0.0000384, -0.0002968, -0.0018472, -0.1404732, -0.1982277, - -0.1157987, 0.0246171, 0.1924433, 0.8625749, 0.0427211, - -0.0000809, -0.0310652, -0.0235645, 0.1691384, -0.2090023, - -0.2310399, -0.1489902, 0.4387668, 0.4888735, 0.2636181}, + -0.0004309, 0.0002188, -0.0000809, 0.3263347, 0.0763964, + -0.0310652, 0.1744946, 0.0585132, -0.0235645, 0.5275146, + -0.5064536, 0.1691384, -0.0052807, -0.1675905, -0.2090023, + -0.0069316, -0.5349609, -0.2310399, 0.0129751, 1.7604617, + -0.1489902, -0.0000541, 0.0029013, 0.4387668, -0.0000237, + 0.0004803, 0.4888735, 0.0000293, 0.0001777, 0.2636181}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -587,16 +500,10 @@ static const std::map k99l_cation{ 1.665758, 1.445917}, std::vector{2, 2, 4, 2, 3, 4, 2, 3, 2, 3}, std::vector{ - -0.0004309, 0.3263347, 0.1744946, 0.5275146, -0.0052807, - -0.0069316, 0.0129751, -0.0000541, -0.0000237, 0.0000293, - -0.0001504, 0.0014071, -0.0001129, 0.4226293, 0.4876776, - 0.1304970, 0.0563709, 0.0002690, 0.0021016, -0.0000024, - 0.0002188, 0.0763964, 0.0585132, -0.5064536, -0.1675905, - -0.5349609, 1.7604617, 0.0029013, 0.0004803, 0.0001777, - 0.0000384, -0.0002968, -0.0018472, -0.1404732, -0.1982277, - -0.1157987, 0.0246171, 0.1924433, 0.8625749, 0.0427211, - -0.0000809, -0.0310652, -0.0235645, 0.1691384, -0.2090023, - -0.2310399, -0.1489902, 0.4387668, 0.4888735, 0.2636181}, + -0.0001504, 0.0000384, 0.0014071, -0.0002968, -0.0001129, + -0.0018472, 0.4226293, -0.1404732, 0.4876776, -0.1982277, + 0.1304970, -0.1157987, 0.0563709, 0.0246171, 0.0002690, + 0.1924433, 0.0021016, 0.8625749, -0.0000024, 0.0427211}, std::vector{3, 3}, std::vector{3, 2})})}, {19, SlaterTypeAtom( @@ -617,16 +524,12 @@ static const std::map k99l_cation{ 1.530063}, std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, std::vector{ - 0.0004340, -0.3115065, -0.1697595, -0.5470770, 0.0313619, - 0.0298369, -0.0592319, 0.0001862, -0.0001790, 0.0002412, - -0.0001615, 0.0011888, 0.0005381, 0.4155590, 0.4909839, - 0.1268360, 0.0614818, 0.0002853, 0.0003745, -0.0000547, - 0.0002126, 0.0734156, 0.0558916, -0.5038839, -0.5408956, - -0.7710328, 2.3470171, 0.0038665, 0.0000851, 0.0007546, - 0.0000385, -0.0002331, -0.0020344, -0.1455431, -0.2190036, - -0.1304272, 0.0688736, 0.2169543, 0.8336104, 0.0395011, - -0.0000714, -0.0325158, -0.0246131, 0.1771697, -0.3627896, - -0.3912260, 0.1571758, 0.4708517, 0.4800659, 0.2315453}, + 0.0004340, 0.0002126, -0.0000714, -0.3115065, 0.0734156, + -0.0325158, -0.1697595, 0.0558916, -0.0246131, -0.5470770, + -0.5038839, 0.1771697, 0.0313619, -0.5408956, -0.3627896, + 0.0298369, -0.7710328, -0.3912260, -0.0592319, 2.3470171, + 0.1571758, 0.0001862, 0.0038665, 0.4708517, -0.0001790, + 0.0000851, 0.4800659, 0.0002412, 0.0007546, 0.2315453}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -635,16 +538,10 @@ static const std::map k99l_cation{ 1.789225, 1.530063}, std::vector{2, 2, 4, 2, 3, 4, 2, 3, 2, 3}, std::vector{ - 0.0004340, -0.3115065, -0.1697595, -0.5470770, 0.0313619, - 0.0298369, -0.0592319, 0.0001862, -0.0001790, 0.0002412, - -0.0001615, 0.0011888, 0.0005381, 0.4155590, 0.4909839, - 0.1268360, 0.0614818, 0.0002853, 0.0003745, -0.0000547, - 0.0002126, 0.0734156, 0.0558916, -0.5038839, -0.5408956, - -0.7710328, 2.3470171, 0.0038665, 0.0000851, 0.0007546, - 0.0000385, -0.0002331, -0.0020344, -0.1455431, -0.2190036, - -0.1304272, 0.0688736, 0.2169543, 0.8336104, 0.0395011, - -0.0000714, -0.0325158, -0.0246131, 0.1771697, -0.3627896, - -0.3912260, 0.1571758, 0.4708517, 0.4800659, 0.2315453}, + -0.0001615, 0.0000385, 0.0011888, -0.0002331, 0.0005381, + -0.0020344, 0.4155590, -0.1455431, 0.4909839, -0.2190036, + 0.1268360, -0.1304272, 0.0614818, 0.0688736, 0.0002853, + 0.2169543, 0.0003745, 0.8336104, -0.0000547, 0.0395011}, std::vector{3, 3}, std::vector{3, 3})})}, {20, SlaterTypeAtom( @@ -666,20 +563,16 @@ static const std::map k99l_cation{ 0.912488}, std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 3}, std::vector{ - 0.0013507, -0.0146473, 0.7237433, 0.3277337, 0.0053740, - -0.0007797, 0.0034271, 0.0000430, -0.0001103, 0.0000488, - -0.0000239, 0.0000161, 0.0005156, -0.0031550, -0.0039888, - 0.4447597, 0.5172994, 0.1166037, 0.0227334, -0.0000313, - 0.0000942, -0.0000143, -0.0001507, -0.0024068, -0.4466923, - -0.3582898, -0.5918091, 0.1025515, 1.7559194, 0.0104057, - -0.0021200, 0.0011472, -0.0003739, 0.0002265, -0.0001618, - 0.0007140, -0.0005556, -0.1741201, -0.2906277, -0.1787580, - 0.2856854, 0.3851140, 0.6061761, 0.0013617, -0.0000629, - 0.0025099, 0.1515407, 0.1278590, 0.1789414, -0.1922459, - -0.5872343, 0.4276799, 0.6756945, 0.0693289, -0.0012364, - 0.0015668, 0.0000289, -0.0009068, -0.0415726, -0.0357141, - -0.0450552, 0.0669014, 0.1571400, -0.1569863, -0.1788498, - -0.1578010, 0.7445941, 0.3800610}, + 0.0013507, -0.0001507, -0.0000629, 0.0000289, -0.0146473, + -0.0024068, 0.0025099, -0.0009068, 0.7237433, -0.4466923, + 0.1515407, -0.0415726, 0.3277337, -0.3582898, 0.1278590, + -0.0357141, 0.0053740, -0.5918091, 0.1789414, -0.0450552, + -0.0007797, 0.1025515, -0.1922459, 0.0669014, 0.0034271, + 1.7559194, -0.5872343, 0.1571400, 0.0000430, 0.0104057, + 0.4276799, -0.1569863, -0.0001103, -0.0021200, 0.6756945, + -0.1788498, 0.0000488, 0.0011472, 0.0693289, -0.1578010, + -0.0000239, -0.0003739, -0.0012364, 0.7445941, 0.0000161, + 0.0002265, 0.0015668, 0.3800610}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), SlaterTypeAtomicShell( 1, @@ -688,20 +581,10 @@ static const std::map k99l_cation{ 1.893422, 0.912488}, std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, std::vector{ - 0.0013507, -0.0146473, 0.7237433, 0.3277337, 0.0053740, - -0.0007797, 0.0034271, 0.0000430, -0.0001103, 0.0000488, - -0.0000239, 0.0000161, 0.0005156, -0.0031550, -0.0039888, - 0.4447597, 0.5172994, 0.1166037, 0.0227334, -0.0000313, - 0.0000942, -0.0000143, -0.0001507, -0.0024068, -0.4466923, - -0.3582898, -0.5918091, 0.1025515, 1.7559194, 0.0104057, - -0.0021200, 0.0011472, -0.0003739, 0.0002265, -0.0001618, - 0.0007140, -0.0005556, -0.1741201, -0.2906277, -0.1787580, - 0.2856854, 0.3851140, 0.6061761, 0.0013617, -0.0000629, - 0.0025099, 0.1515407, 0.1278590, 0.1789414, -0.1922459, - -0.5872343, 0.4276799, 0.6756945, 0.0693289, -0.0012364, - 0.0015668, 0.0000289, -0.0009068, -0.0415726, -0.0357141, - -0.0450552, 0.0669014, 0.1571400, -0.1569863, -0.1788498, - -0.1578010, 0.7445941, 0.3800610}, + 0.0005156, -0.0001618, -0.0031550, 0.0007140, -0.0039888, + -0.0005556, 0.4447597, -0.1741201, 0.5172994, -0.2906277, + 0.1166037, -0.1787580, 0.0227334, 0.2856854, -0.0000313, + 0.3851140, 0.0000942, 0.6061761, -0.0000143, 0.0013617}, std::vector{3, 3}, std::vector{3, 3})})}, {21, SlaterTypeAtom( @@ -723,22 +606,16 @@ static const std::map k99l_cation{ 0.947921}, std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 3}, std::vector{ - 0.0013744, -0.0141542, 0.7213858, 0.3295350, 0.0057999, - -0.0007828, 0.0032755, 0.0000419, -0.0001187, 0.0000513, - -0.0000155, 0.0000100, 0.0004909, -0.0027070, -0.0026896, - 0.4335757, 0.5194725, 0.1222477, 0.0240491, -0.0001993, - 0.0002814, -0.0000107, 0.0012672, 0.0058217, 0.0797977, - 0.0891597, 0.4127642, 0.2378400, 0.3368157, 0.0131812, - -0.0001741, -0.0020292, -0.4525443, -0.3593745, -0.6049503, - 0.0963132, 1.7752813, 0.0109895, -0.0025258, 0.0013380, - -0.0001981, 0.0001471, -0.0001680, 0.0006194, -0.0008905, - -0.1752494, -0.2972561, -0.1824344, 0.3005787, 0.4172178, - 0.5652231, 0.0011792, -0.0000600, 0.0024021, 0.1558072, - 0.1302830, 0.1839606, -0.2004106, -0.5992239, 0.4130271, - 0.6397958, 0.1253641, 0.0001155, 0.0004046, 0.0000311, - -0.0009679, -0.0423202, -0.0362668, -0.0444049, 0.0714847, - 0.1571996, -0.1547434, -0.1612000, -0.1637958, 0.7368654, - 0.3750104}, + 0.0013744, -0.0001741, -0.0000600, 0.0000311, -0.0141542, + -0.0020292, 0.0024021, -0.0009679, 0.7213858, -0.4525443, + 0.1558072, -0.0423202, 0.3295350, -0.3593745, 0.1302830, + -0.0362668, 0.0057999, -0.6049503, 0.1839606, -0.0444049, + -0.0007828, 0.0963132, -0.2004106, 0.0714847, 0.0032755, + 1.7752813, -0.5992239, 0.1571996, 0.0000419, 0.0109895, + 0.4130271, -0.1547434, -0.0001187, -0.0025258, 0.6397958, + -0.1612000, 0.0000513, 0.0013380, 0.1253641, -0.1637958, + -0.0000155, -0.0001981, 0.0001155, 0.7368654, 0.0000100, + 0.0001471, 0.0004046, 0.3750104}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), SlaterTypeAtomicShell( 1, @@ -747,45 +624,19 @@ static const std::map k99l_cation{ 2.023922, 0.947921}, std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, std::vector{ - 0.0013744, -0.0141542, 0.7213858, 0.3295350, 0.0057999, - -0.0007828, 0.0032755, 0.0000419, -0.0001187, 0.0000513, - -0.0000155, 0.0000100, 0.0004909, -0.0027070, -0.0026896, - 0.4335757, 0.5194725, 0.1222477, 0.0240491, -0.0001993, - 0.0002814, -0.0000107, 0.0012672, 0.0058217, 0.0797977, - 0.0891597, 0.4127642, 0.2378400, 0.3368157, 0.0131812, - -0.0001741, -0.0020292, -0.4525443, -0.3593745, -0.6049503, - 0.0963132, 1.7752813, 0.0109895, -0.0025258, 0.0013380, - -0.0001981, 0.0001471, -0.0001680, 0.0006194, -0.0008905, - -0.1752494, -0.2972561, -0.1824344, 0.3005787, 0.4172178, - 0.5652231, 0.0011792, -0.0000600, 0.0024021, 0.1558072, - 0.1302830, 0.1839606, -0.2004106, -0.5992239, 0.4130271, - 0.6397958, 0.1253641, 0.0001155, 0.0004046, 0.0000311, - -0.0009679, -0.0423202, -0.0362668, -0.0444049, 0.0714847, - 0.1571996, -0.1547434, -0.1612000, -0.1637958, 0.7368654, - 0.3750104}, + 0.0004909, -0.0001680, -0.0027070, 0.0006194, -0.0026896, + -0.0008905, 0.4335757, -0.1752494, 0.5194725, -0.2972561, + 0.1222477, -0.1824344, 0.0240491, 0.3005787, -0.0001993, + 0.4172178, 0.0002814, 0.5652231, -0.0000107, 0.0011792}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, std::vector{18.357069, 13.998989, 6.408209, 5.251401, 2.999535, 2.286812, 1.324813, 0.947921}, std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector{ - 0.0013744, -0.0141542, 0.7213858, 0.3295350, 0.0057999, - -0.0007828, 0.0032755, 0.0000419, -0.0001187, 0.0000513, - -0.0000155, 0.0000100, 0.0004909, -0.0027070, -0.0026896, - 0.4335757, 0.5194725, 0.1222477, 0.0240491, -0.0001993, - 0.0002814, -0.0000107, 0.0012672, 0.0058217, 0.0797977, - 0.0891597, 0.4127642, 0.2378400, 0.3368157, 0.0131812, - -0.0001741, -0.0020292, -0.4525443, -0.3593745, -0.6049503, - 0.0963132, 1.7752813, 0.0109895, -0.0025258, 0.0013380, - -0.0001981, 0.0001471, -0.0001680, 0.0006194, -0.0008905, - -0.1752494, -0.2972561, -0.1824344, 0.3005787, 0.4172178, - 0.5652231, 0.0011792, -0.0000600, 0.0024021, 0.1558072, - 0.1302830, 0.1839606, -0.2004106, -0.5992239, 0.4130271, - 0.6397958, 0.1253641, 0.0001155, 0.0004046, 0.0000311, - -0.0009679, -0.0423202, -0.0362668, -0.0444049, 0.0714847, - 0.1571996, -0.1547434, -0.1612000, -0.1637958, 0.7368654, - 0.3750104}, + std::vector{0.0012672, 0.0058217, 0.0797977, 0.0891597, + 0.4127642, 0.2378400, 0.3368157, + 0.0131812}, std::vector{1}, std::vector{0})})}, {22, SlaterTypeAtom( @@ -807,22 +658,16 @@ static const std::map k99l_cation{ 0.975361}, std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 3}, std::vector{ - 0.0014110, -0.0140914, 0.7236904, 0.3272178, 0.0045472, - -0.0009743, 0.0039199, 0.0001146, -0.0001735, 0.0000670, - -0.0000154, 0.0000097, 0.0005183, -0.0022986, -0.0013068, - 0.4181733, 0.5233268, 0.1337181, 0.0237843, -0.0011755, - 0.0007040, -0.0000190, 0.0014156, 0.0062383, 0.0972491, - 0.1069795, 0.4439239, 0.2311861, 0.2806244, 0.0051557, - -0.0001994, -0.0017324, -0.4683748, -0.3687321, -0.6343711, - 0.0972926, 1.8198863, 0.0120534, -0.0021755, 0.0012404, - -0.0000666, 0.0001168, -0.0001725, 0.0005191, -0.0011567, - -0.1696369, -0.2896069, -0.1758470, 0.2981797, 0.4174306, - 0.5448154, 0.0010979, -0.0000514, 0.0022513, 0.1638083, - 0.1355344, 0.1978280, -0.2125113, -0.6250466, 0.3486921, - 0.6278751, 0.2129895, 0.0011519, -0.0001114, 0.0000297, - -0.0009193, -0.0439876, -0.0373086, -0.0472941, 0.0755472, - 0.1620248, -0.1312893, -0.1650577, -0.1690146, 0.7445441, - 0.3553040}, + 0.0014110, -0.0001994, -0.0000514, 0.0000297, -0.0140914, + -0.0017324, 0.0022513, -0.0009193, 0.7236904, -0.4683748, + 0.1638083, -0.0439876, 0.3272178, -0.3687321, 0.1355344, + -0.0373086, 0.0045472, -0.6343711, 0.1978280, -0.0472941, + -0.0009743, 0.0972926, -0.2125113, 0.0755472, 0.0039199, + 1.8198863, -0.6250466, 0.1620248, 0.0001146, 0.0120534, + 0.3486921, -0.1312893, -0.0001735, -0.0021755, 0.6278751, + -0.1650577, 0.0000670, 0.0012404, 0.2129895, -0.1690146, + -0.0000154, -0.0000666, 0.0011519, 0.7445441, 0.0000097, + 0.0001168, -0.0001114, 0.3553040}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), SlaterTypeAtomicShell( 1, @@ -831,45 +676,19 @@ static const std::map k99l_cation{ 2.151940, 0.975361}, std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, std::vector{ - 0.0014110, -0.0140914, 0.7236904, 0.3272178, 0.0045472, - -0.0009743, 0.0039199, 0.0001146, -0.0001735, 0.0000670, - -0.0000154, 0.0000097, 0.0005183, -0.0022986, -0.0013068, - 0.4181733, 0.5233268, 0.1337181, 0.0237843, -0.0011755, - 0.0007040, -0.0000190, 0.0014156, 0.0062383, 0.0972491, - 0.1069795, 0.4439239, 0.2311861, 0.2806244, 0.0051557, - -0.0001994, -0.0017324, -0.4683748, -0.3687321, -0.6343711, - 0.0972926, 1.8198863, 0.0120534, -0.0021755, 0.0012404, - -0.0000666, 0.0001168, -0.0001725, 0.0005191, -0.0011567, - -0.1696369, -0.2896069, -0.1758470, 0.2981797, 0.4174306, - 0.5448154, 0.0010979, -0.0000514, 0.0022513, 0.1638083, - 0.1355344, 0.1978280, -0.2125113, -0.6250466, 0.3486921, - 0.6278751, 0.2129895, 0.0011519, -0.0001114, 0.0000297, - -0.0009193, -0.0439876, -0.0373086, -0.0472941, 0.0755472, - 0.1620248, -0.1312893, -0.1650577, -0.1690146, 0.7445441, - 0.3553040}, + 0.0005183, -0.0001725, -0.0022986, 0.0005191, -0.0013068, + -0.0011567, 0.4181733, -0.1696369, 0.5233268, -0.2896069, + 0.1337181, -0.1758470, 0.0237843, 0.2981797, -0.0011755, + 0.4174306, 0.0007040, 0.5448154, -0.0000190, 0.0010979}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, std::vector{19.217589, 14.756988, 6.708481, 5.510605, 3.130957, 2.406248, 1.427287, 0.975361}, std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector{ - 0.0014110, -0.0140914, 0.7236904, 0.3272178, 0.0045472, - -0.0009743, 0.0039199, 0.0001146, -0.0001735, 0.0000670, - -0.0000154, 0.0000097, 0.0005183, -0.0022986, -0.0013068, - 0.4181733, 0.5233268, 0.1337181, 0.0237843, -0.0011755, - 0.0007040, -0.0000190, 0.0014156, 0.0062383, 0.0972491, - 0.1069795, 0.4439239, 0.2311861, 0.2806244, 0.0051557, - -0.0001994, -0.0017324, -0.4683748, -0.3687321, -0.6343711, - 0.0972926, 1.8198863, 0.0120534, -0.0021755, 0.0012404, - -0.0000666, 0.0001168, -0.0001725, 0.0005191, -0.0011567, - -0.1696369, -0.2896069, -0.1758470, 0.2981797, 0.4174306, - 0.5448154, 0.0010979, -0.0000514, 0.0022513, 0.1638083, - 0.1355344, 0.1978280, -0.2125113, -0.6250466, 0.3486921, - 0.6278751, 0.2129895, 0.0011519, -0.0001114, 0.0000297, - -0.0009193, -0.0439876, -0.0373086, -0.0472941, 0.0755472, - 0.1620248, -0.1312893, -0.1650577, -0.1690146, 0.7445441, - 0.3553040}, + std::vector{0.0014156, 0.0062383, 0.0972491, 0.1069795, + 0.4439239, 0.2311861, 0.2806244, + 0.0051557}, std::vector{2}, std::vector{0})})}, {23, SlaterTypeAtom( @@ -891,60 +710,38 @@ static const std::map k99l_cation{ 1.080967}, std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, std::vector{ - 0.0005695, -0.0068804, 0.6843775, 0.3303080, 0.0466678, - 0.0015275, -0.0024708, -0.0002154, -0.0000188, -0.0000356, - 0.0000022, -0.0000004, 0.0005444, -0.0021447, -0.0009795, - 0.4196007, 0.5239693, 0.1298068, 0.0234317, -0.0010367, - 0.0009180, -0.0000061, 0.0012879, 0.0057588, 0.1040543, - 0.1155919, 0.4366822, 0.2133536, 0.2736247, 0.0479134, - -0.0001650, -0.0001257, -0.3433807, -0.2134003, -0.2540462, - 0.3954915, 0.7753106, 0.2743448, 0.0092108, 0.0007623, - 0.0004552, -0.0000003, -0.0002166, 0.0005476, -0.0011096, - -0.1723165, -0.2966805, -0.1777800, 0.3206809, 0.3885839, - 0.5646447, 0.0010931, 0.0000027, 0.0011416, 0.1266037, - 0.0828371, 0.0915173, -0.1413273, -0.2984144, -0.2858991, - 0.3189353, 0.6438019, 0.2557449, 0.0007283}, + 0.0005695, -0.0001650, 0.0000027, -0.0068804, -0.0001257, + 0.0011416, 0.6843775, -0.3433807, 0.1266037, 0.3303080, + -0.2134003, 0.0828371, 0.0466678, -0.2540462, 0.0915173, + 0.0015275, 0.3954915, -0.1413273, -0.0024708, 0.7753106, + -0.2984144, -0.0002154, 0.2743448, -0.2858991, -0.0000188, + 0.0092108, 0.3189353, -0.0000356, 0.0007623, 0.6438019, + 0.0000022, 0.0004552, 0.2557449, -0.0000004, -0.0000003, + 0.0007283}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{41.659118, 33.163417, 25.266125, 14.217441, 11.307604, 9.281456, 4.869342, 3.729061, - 2.218956, 1.080967}, + 2.218956, + 1.080967}, std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, std::vector{ - 0.0005695, -0.0068804, 0.6843775, 0.3303080, 0.0466678, - 0.0015275, -0.0024708, -0.0002154, -0.0000188, -0.0000356, - 0.0000022, -0.0000004, 0.0005444, -0.0021447, -0.0009795, - 0.4196007, 0.5239693, 0.1298068, 0.0234317, -0.0010367, - 0.0009180, -0.0000061, 0.0012879, 0.0057588, 0.1040543, - 0.1155919, 0.4366822, 0.2133536, 0.2736247, 0.0479134, - -0.0001650, -0.0001257, -0.3433807, -0.2134003, -0.2540462, - 0.3954915, 0.7753106, 0.2743448, 0.0092108, 0.0007623, - 0.0004552, -0.0000003, -0.0002166, 0.0005476, -0.0011096, - -0.1723165, -0.2966805, -0.1777800, 0.3206809, 0.3885839, - 0.5646447, 0.0010931, 0.0000027, 0.0011416, 0.1266037, - 0.0828371, 0.0915173, -0.1413273, -0.2984144, -0.2858991, - 0.3189353, 0.6438019, 0.2557449, 0.0007283}, + 0.0005444, -0.0002166, -0.0021447, 0.0005476, -0.0009795, + -0.0011096, 0.4196007, -0.1723165, 0.5239693, -0.2966805, + 0.1298068, -0.1777800, 0.0234317, 0.3206809, -0.0010367, + 0.3885839, 0.0009180, 0.5646447, -0.0000061, 0.0010931}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, - std::vector{20.434420, 15.682969, 7.045584, 5.769930, - 3.201405, 2.409510, 1.413679, 1.080967}, - std::vector{3, 4, 3, 4, 3, 4, 3, 3}, std::vector{ - 0.0005695, -0.0068804, 0.6843775, 0.3303080, 0.0466678, - 0.0015275, -0.0024708, -0.0002154, -0.0000188, -0.0000356, - 0.0000022, -0.0000004, 0.0005444, -0.0021447, -0.0009795, - 0.4196007, 0.5239693, 0.1298068, 0.0234317, -0.0010367, - 0.0009180, -0.0000061, 0.0012879, 0.0057588, 0.1040543, - 0.1155919, 0.4366822, 0.2133536, 0.2736247, 0.0479134, - -0.0001650, -0.0001257, -0.3433807, -0.2134003, -0.2540462, - 0.3954915, 0.7753106, 0.2743448, 0.0092108, 0.0007623, - 0.0004552, -0.0000003, -0.0002166, 0.0005476, -0.0011096, - -0.1723165, -0.2966805, -0.1777800, 0.3206809, 0.3885839, - 0.5646447, 0.0010931, 0.0000027, 0.0011416, 0.1266037, - 0.0828371, 0.0915173, -0.1413273, -0.2984144, -0.2858991, - 0.3189353, 0.6438019, 0.2557449, 0.0007283}, + 20.434420, + 15.682969, 7.045584, 5.769930, 3.201405, 2.409510, + 1.413679, 1.080967}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector{0.0012879, 0.0057588, 0.1040543, 0.1155919, + 0.4366822, 0.2133536, 0.2736247, + 0.0479134}, std::vector{4}, std::vector{0})})}, {24, SlaterTypeAtom( @@ -966,60 +763,38 @@ static const std::map k99l_cation{ 1.139500}, std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, std::vector{ - 0.0006238, -0.0069634, 0.6845380, 0.3368015, 0.0432390, - 0.0022752, -0.0059438, -0.0003459, 0.0000153, -0.0000489, - 0.0000064, -0.0000007, 0.0005164, -0.0019458, -0.0006679, - 0.4174336, 0.5234438, 0.1287976, 0.0253353, -0.0007669, - 0.0009423, -0.0000036, 0.0012835, 0.0058799, 0.1186526, - 0.1207461, 0.4425691, 0.2107620, 0.2574073, 0.0393307, - -0.0001700, -0.0002247, -0.3660586, -0.2370729, -0.2957423, - 0.4017948, 0.8608776, 0.2579397, 0.0084314, 0.0011197, - 0.0003768, 0.0000051, -0.0002040, 0.0004928, -0.0011245, - -0.1759278, -0.3061616, -0.1829794, 0.3313764, 0.3975906, - 0.5594122, 0.0011658, -0.0000104, 0.0013557, 0.1339027, - 0.0920055, 0.1004640, -0.1571419, -0.3200947, -0.2812644, - 0.3299124, 0.6466228, 0.2503798, 0.0007242}, + 0.0006238, -0.0001700, -0.0000104, -0.0069634, -0.0002247, + 0.0013557, 0.6845380, -0.3660586, 0.1339027, 0.3368015, + -0.2370729, 0.0920055, 0.0432390, -0.2957423, 0.1004640, + 0.0022752, 0.4017948, -0.1571419, -0.0059438, 0.8608776, + -0.3200947, -0.0003459, 0.2579397, -0.2812644, 0.0000153, + 0.0084314, 0.3299124, -0.0000489, 0.0011197, 0.6466228, + 0.0000064, 0.0003768, 0.2503798, -0.0000007, 0.0000051, + 0.0007242}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{43.775129, 34.909328, 26.686822, 14.945896, 11.935429, 9.815862, 5.244912, 3.976645, - 2.344857, 1.139500}, + 2.344857, + 1.139500}, std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, std::vector{ - 0.0006238, -0.0069634, 0.6845380, 0.3368015, 0.0432390, - 0.0022752, -0.0059438, -0.0003459, 0.0000153, -0.0000489, - 0.0000064, -0.0000007, 0.0005164, -0.0019458, -0.0006679, - 0.4174336, 0.5234438, 0.1287976, 0.0253353, -0.0007669, - 0.0009423, -0.0000036, 0.0012835, 0.0058799, 0.1186526, - 0.1207461, 0.4425691, 0.2107620, 0.2574073, 0.0393307, - -0.0001700, -0.0002247, -0.3660586, -0.2370729, -0.2957423, - 0.4017948, 0.8608776, 0.2579397, 0.0084314, 0.0011197, - 0.0003768, 0.0000051, -0.0002040, 0.0004928, -0.0011245, - -0.1759278, -0.3061616, -0.1829794, 0.3313764, 0.3975906, - 0.5594122, 0.0011658, -0.0000104, 0.0013557, 0.1339027, - 0.0920055, 0.1004640, -0.1571419, -0.3200947, -0.2812644, - 0.3299124, 0.6466228, 0.2503798, 0.0007242}, + 0.0005164, -0.0002040, -0.0019458, 0.0004928, -0.0006679, + -0.0011245, 0.4174336, -0.1759278, 0.5234438, -0.3061616, + 0.1287976, -0.1829794, 0.0253353, 0.3313764, -0.0007669, + 0.3975906, 0.0009423, 0.5594122, -0.0000036, 0.0011658}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, - std::vector{21.704945, 16.633117, 7.338995, 6.032009, - 3.400197, 2.572565, 1.509219, 1.139500}, - std::vector{3, 4, 3, 4, 3, 4, 3, 3}, std::vector{ - 0.0006238, -0.0069634, 0.6845380, 0.3368015, 0.0432390, - 0.0022752, -0.0059438, -0.0003459, 0.0000153, -0.0000489, - 0.0000064, -0.0000007, 0.0005164, -0.0019458, -0.0006679, - 0.4174336, 0.5234438, 0.1287976, 0.0253353, -0.0007669, - 0.0009423, -0.0000036, 0.0012835, 0.0058799, 0.1186526, - 0.1207461, 0.4425691, 0.2107620, 0.2574073, 0.0393307, - -0.0001700, -0.0002247, -0.3660586, -0.2370729, -0.2957423, - 0.4017948, 0.8608776, 0.2579397, 0.0084314, 0.0011197, - 0.0003768, 0.0000051, -0.0002040, 0.0004928, -0.0011245, - -0.1759278, -0.3061616, -0.1829794, 0.3313764, 0.3975906, - 0.5594122, 0.0011658, -0.0000104, 0.0013557, 0.1339027, - 0.0920055, 0.1004640, -0.1571419, -0.3200947, -0.2812644, - 0.3299124, 0.6466228, 0.2503798, 0.0007242}, + 21.704945, + 16.633117, 7.338995, 6.032009, 3.400197, 2.572565, + 1.509219, 1.139500}, + std::vector{3, 4, 3, 4, 3, 4, 3, 3}, + std::vector{0.0012835, 0.0058799, 0.1186526, 0.1207461, + 0.4425691, 0.2107620, 0.2574073, + 0.0393307}, std::vector{5}, std::vector{0})})}, {25, SlaterTypeAtom( @@ -1041,22 +816,16 @@ static const std::map k99l_cation{ 1.043421}, std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, std::vector{ - 0.0018335, -0.0146756, 0.7238474, 0.3279908, -0.0002503, - -0.0024215, 0.0079989, 0.0000186, -0.0001188, 0.0000718, - -0.0000285, 0.0000098, 0.0004671, -0.0015859, 0.0069050, - 0.4403519, 0.5234102, 0.1084696, 0.0121603, -0.0004651, - 0.0006119, -0.0000042, 0.0013545, 0.0062423, 0.1420855, - 0.1402108, 0.4865370, 0.2127448, 0.1846033, 0.0009371, - -0.0004037, -0.0000230, -0.4795200, -0.3728588, -0.6488545, - 0.0444345, 1.8836813, 0.0086000, -0.0014916, 0.0009599, - -0.0003117, 0.0004775, -0.0002825, 0.0009352, 0.0069608, - -0.1885147, -0.3353237, -0.1646224, 0.4647168, 0.4223264, - 0.4095522, 0.0007356, -0.0000380, 0.0019222, 0.1643789, - 0.1360824, 0.1792920, -0.2122333, -0.6070855, 0.5146860, - 0.6005767, 0.0691700, -0.0018892, 0.0028266, 0.0000195, - -0.0005682, -0.0427564, -0.0357546, -0.0437066, 0.0634878, - 0.1520821, -0.2050341, -0.2179228, -0.2460118, -0.1991513, - 1.4028190}, + 0.0018335, -0.0004037, -0.0000380, 0.0000195, -0.0146756, + -0.0000230, 0.0019222, -0.0005682, 0.7238474, -0.4795200, + 0.1643789, -0.0427564, 0.3279908, -0.3728588, 0.1360824, + -0.0357546, -0.0002503, -0.6488545, 0.1792920, -0.0437066, + -0.0024215, 0.0444345, -0.2122333, 0.0634878, 0.0079989, + 1.8836813, -0.6070855, 0.1520821, 0.0000186, 0.0086000, + 0.5146860, -0.2050341, -0.0001188, -0.0014916, 0.6005767, + -0.2179228, 0.0000718, 0.0009599, 0.0691700, -0.2460118, + -0.0000285, -0.0003117, -0.0018892, -0.1991513, 0.0000098, + 0.0004775, 0.0028266, 1.4028190}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), SlaterTypeAtomicShell( 1, @@ -1065,45 +834,19 @@ static const std::map k99l_cation{ 2.443865, 1.043421}, std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, std::vector{ - 0.0018335, -0.0146756, 0.7238474, 0.3279908, -0.0002503, - -0.0024215, 0.0079989, 0.0000186, -0.0001188, 0.0000718, - -0.0000285, 0.0000098, 0.0004671, -0.0015859, 0.0069050, - 0.4403519, 0.5234102, 0.1084696, 0.0121603, -0.0004651, - 0.0006119, -0.0000042, 0.0013545, 0.0062423, 0.1420855, - 0.1402108, 0.4865370, 0.2127448, 0.1846033, 0.0009371, - -0.0004037, -0.0000230, -0.4795200, -0.3728588, -0.6488545, - 0.0444345, 1.8836813, 0.0086000, -0.0014916, 0.0009599, - -0.0003117, 0.0004775, -0.0002825, 0.0009352, 0.0069608, - -0.1885147, -0.3353237, -0.1646224, 0.4647168, 0.4223264, - 0.4095522, 0.0007356, -0.0000380, 0.0019222, 0.1643789, - 0.1360824, 0.1792920, -0.2122333, -0.6070855, 0.5146860, - 0.6005767, 0.0691700, -0.0018892, 0.0028266, 0.0000195, - -0.0005682, -0.0427564, -0.0357546, -0.0437066, 0.0634878, - 0.1520821, -0.2050341, -0.2179228, -0.2460118, -0.1991513, - 1.4028190}, + 0.0004671, -0.0002825, -0.0015859, 0.0009352, 0.0069050, + 0.0069608, 0.4403519, -0.1885147, 0.5234102, -0.3353237, + 0.1084696, -0.1646224, 0.0121603, 0.4647168, -0.0004651, + 0.4223264, 0.0006119, 0.4095522, -0.0000042, 0.0007356}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, std::vector{22.909411, 17.574256, 7.648261, 6.276301, 3.533695, 2.682042, 1.626089, 1.043421}, std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector{ - 0.0018335, -0.0146756, 0.7238474, 0.3279908, -0.0002503, - -0.0024215, 0.0079989, 0.0000186, -0.0001188, 0.0000718, - -0.0000285, 0.0000098, 0.0004671, -0.0015859, 0.0069050, - 0.4403519, 0.5234102, 0.1084696, 0.0121603, -0.0004651, - 0.0006119, -0.0000042, 0.0013545, 0.0062423, 0.1420855, - 0.1402108, 0.4865370, 0.2127448, 0.1846033, 0.0009371, - -0.0004037, -0.0000230, -0.4795200, -0.3728588, -0.6488545, - 0.0444345, 1.8836813, 0.0086000, -0.0014916, 0.0009599, - -0.0003117, 0.0004775, -0.0002825, 0.0009352, 0.0069608, - -0.1885147, -0.3353237, -0.1646224, 0.4647168, 0.4223264, - 0.4095522, 0.0007356, -0.0000380, 0.0019222, 0.1643789, - 0.1360824, 0.1792920, -0.2122333, -0.6070855, 0.5146860, - 0.6005767, 0.0691700, -0.0018892, 0.0028266, 0.0000195, - -0.0005682, -0.0427564, -0.0357546, -0.0437066, 0.0634878, - 0.1520821, -0.2050341, -0.2179228, -0.2460118, -0.1991513, - 1.4028190}, + std::vector{0.0013545, 0.0062423, 0.1420855, 0.1402108, + 0.4865370, 0.2127448, 0.1846033, + 0.0009371}, std::vector{5}, std::vector{0})})}, {26, SlaterTypeAtom( @@ -1125,22 +868,16 @@ static const std::map k99l_cation{ 1.058581}, std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, std::vector{ - 0.0016020, -0.0130682, 0.7177788, 0.3321052, 0.0047755, - -0.0011592, 0.0040129, 0.0000309, -0.0001166, 0.0000647, - -0.0000212, 0.0000056, 0.0004594, -0.0014223, 0.0073434, - 0.4456285, 0.5227408, 0.1026310, 0.0111735, -0.0004553, - 0.0006780, -0.0000039, 0.0013116, 0.0061287, 0.1549814, - 0.1480021, 0.4812957, 0.1926513, 0.1913089, 0.0037473, - -0.0002968, -0.0007217, -0.4819340, -0.3695623, -0.6659565, - 0.0516262, 1.8901577, 0.0096256, -0.0015131, 0.0010640, - -0.0002515, 0.0003372, -0.0002966, 0.0009123, 0.0065632, - -0.1939462, -0.3438206, -0.1641472, 0.5093886, 0.4238623, - 0.3741202, 0.0007074, -0.0000321, 0.0017648, 0.1713246, - 0.1382057, 0.2065023, -0.2102670, -0.6492464, 0.4600864, - 0.6195035, 0.1150377, -0.0018243, 0.0023805, 0.0000187, - -0.0005706, -0.0430477, -0.0352188, -0.0483298, 0.0631520, - 0.1570241, -0.1761478, -0.2063082, -0.2131432, -0.1884242, - 1.3333228}, + 0.0016020, -0.0002968, -0.0000321, 0.0000187, -0.0130682, + -0.0007217, 0.0017648, -0.0005706, 0.7177788, -0.4819340, + 0.1713246, -0.0430477, 0.3321052, -0.3695623, 0.1382057, + -0.0352188, 0.0047755, -0.6659565, 0.2065023, -0.0483298, + -0.0011592, 0.0516262, -0.2102670, 0.0631520, 0.0040129, + 1.8901577, -0.6492464, 0.1570241, 0.0000309, 0.0096256, + 0.4600864, -0.1761478, -0.0001166, -0.0015131, 0.6195035, + -0.2063082, 0.0000647, 0.0010640, 0.1150377, -0.2131432, + -0.0000212, -0.0002515, -0.0018243, -0.1884242, 0.0000056, + 0.0003372, 0.0023805, 1.3333228}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), SlaterTypeAtomicShell( 1, @@ -1149,45 +886,19 @@ static const std::map k99l_cation{ 2.539719, 1.058581}, std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, std::vector{ - 0.0016020, -0.0130682, 0.7177788, 0.3321052, 0.0047755, - -0.0011592, 0.0040129, 0.0000309, -0.0001166, 0.0000647, - -0.0000212, 0.0000056, 0.0004594, -0.0014223, 0.0073434, - 0.4456285, 0.5227408, 0.1026310, 0.0111735, -0.0004553, - 0.0006780, -0.0000039, 0.0013116, 0.0061287, 0.1549814, - 0.1480021, 0.4812957, 0.1926513, 0.1913089, 0.0037473, - -0.0002968, -0.0007217, -0.4819340, -0.3695623, -0.6659565, - 0.0516262, 1.8901577, 0.0096256, -0.0015131, 0.0010640, - -0.0002515, 0.0003372, -0.0002966, 0.0009123, 0.0065632, - -0.1939462, -0.3438206, -0.1641472, 0.5093886, 0.4238623, - 0.3741202, 0.0007074, -0.0000321, 0.0017648, 0.1713246, - 0.1382057, 0.2065023, -0.2102670, -0.6492464, 0.4600864, - 0.6195035, 0.1150377, -0.0018243, 0.0023805, 0.0000187, - -0.0005706, -0.0430477, -0.0352188, -0.0483298, 0.0631520, - 0.1570241, -0.1761478, -0.2063082, -0.2131432, -0.1884242, - 1.3333228}, + 0.0004594, -0.0002966, -0.0014223, 0.0009123, 0.0073434, + 0.0065632, 0.4456285, -0.1939462, 0.5227408, -0.3438206, + 0.1026310, -0.1641472, 0.0111735, 0.5093886, -0.0004553, + 0.4238623, 0.0006780, 0.3741202, -0.0000039, 0.0007074}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, std::vector{24.151149, 18.502081, 7.967724, 6.538034, 3.668271, 2.790752, 1.708843, 1.058581}, std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector{ - 0.0016020, -0.0130682, 0.7177788, 0.3321052, 0.0047755, - -0.0011592, 0.0040129, 0.0000309, -0.0001166, 0.0000647, - -0.0000212, 0.0000056, 0.0004594, -0.0014223, 0.0073434, - 0.4456285, 0.5227408, 0.1026310, 0.0111735, -0.0004553, - 0.0006780, -0.0000039, 0.0013116, 0.0061287, 0.1549814, - 0.1480021, 0.4812957, 0.1926513, 0.1913089, 0.0037473, - -0.0002968, -0.0007217, -0.4819340, -0.3695623, -0.6659565, - 0.0516262, 1.8901577, 0.0096256, -0.0015131, 0.0010640, - -0.0002515, 0.0003372, -0.0002966, 0.0009123, 0.0065632, - -0.1939462, -0.3438206, -0.1641472, 0.5093886, 0.4238623, - 0.3741202, 0.0007074, -0.0000321, 0.0017648, 0.1713246, - 0.1382057, 0.2065023, -0.2102670, -0.6492464, 0.4600864, - 0.6195035, 0.1150377, -0.0018243, 0.0023805, 0.0000187, - -0.0005706, -0.0430477, -0.0352188, -0.0483298, 0.0631520, - 0.1570241, -0.1761478, -0.2063082, -0.2131432, -0.1884242, - 1.3333228}, + std::vector{0.0013116, 0.0061287, 0.1549814, 0.1480021, + 0.4812957, 0.1926513, 0.1913089, + 0.0037473}, std::vector{5}, std::vector{1})})}, {27, SlaterTypeAtom( @@ -1207,19 +918,14 @@ static const std::map k99l_cation{ 1.212142}, std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, std::vector{ - 0.0009036, -0.0083420, 0.6899407, 0.3436444, 0.0288215, - 0.0012758, -0.0038379, -0.0000602, -0.0000705, -0.0000050, - -0.0000058, 0.0000003, 0.0003689, -0.0013412, 0.0053602, - 0.4426844, 0.5234879, 0.1047917, 0.0124798, -0.0003313, - 0.0008585, 0.0000097, 0.0012034, 0.0056485, 0.1582785, - 0.1458263, 0.4556616, 0.1997187, 0.2139434, 0.0289090, - -0.0002453, 0.0001878, -0.3989003, -0.2727763, -0.3529380, - 0.3721613, 1.0090924, 0.2361916, 0.0084847, 0.0011514, - 0.0003798, 0.0000067, -0.0002460, 0.0008744, 0.0068328, - -0.1943389, -0.3462100, -0.1684569, 0.4961583, 0.4076930, - 0.4125209, 0.0008242, -0.0000038, 0.0011829, 0.1451680, - 0.1053719, 0.1126571, -0.1713230, -0.3605983, -0.2735667, - 0.3589734, 0.6478970, 0.2326551, 0.0009348}, + 0.0009036, -0.0002453, -0.0000038, -0.0083420, 0.0001878, + 0.0011829, 0.6899407, -0.3989003, 0.1451680, 0.3436444, + -0.2727763, 0.1053719, 0.0288215, -0.3529380, 0.1126571, + 0.0012758, 0.3721613, -0.1713230, -0.0038379, 1.0090924, + -0.3605983, -0.0000602, 0.2361916, -0.2735667, -0.0000705, + 0.0084847, 0.3589734, -0.0000050, 0.0011514, 0.6478970, + -0.0000058, 0.0003798, 0.2326551, 0.0000003, 0.0000067, + 0.0009348}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1228,39 +934,19 @@ static const std::map k99l_cation{ 2.615652, 1.212142}, std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, std::vector{ - 0.0009036, -0.0083420, 0.6899407, 0.3436444, 0.0288215, - 0.0012758, -0.0038379, -0.0000602, -0.0000705, -0.0000050, - -0.0000058, 0.0000003, 0.0003689, -0.0013412, 0.0053602, - 0.4426844, 0.5234879, 0.1047917, 0.0124798, -0.0003313, - 0.0008585, 0.0000097, 0.0012034, 0.0056485, 0.1582785, - 0.1458263, 0.4556616, 0.1997187, 0.2139434, 0.0289090, - -0.0002453, 0.0001878, -0.3989003, -0.2727763, -0.3529380, - 0.3721613, 1.0090924, 0.2361916, 0.0084847, 0.0011514, - 0.0003798, 0.0000067, -0.0002460, 0.0008744, 0.0068328, - -0.1943389, -0.3462100, -0.1684569, 0.4961583, 0.4076930, - 0.4125209, 0.0008242, -0.0000038, 0.0011829, 0.1451680, - 0.1053719, 0.1126571, -0.1713230, -0.3605983, -0.2735667, - 0.3589734, 0.6478970, 0.2326551, 0.0009348}, + 0.0003689, -0.0002460, -0.0013412, 0.0008744, 0.0053602, + 0.0068328, 0.4426844, -0.1943389, 0.5234879, -0.3462100, + 0.1047917, -0.1684569, 0.0124798, 0.4961583, -0.0003313, + 0.4076930, 0.0008585, 0.4125209, 0.0000097, 0.0008242}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, std::vector{25.360930, 19.431865, 8.292261, 6.786806, 3.803809, 2.832696, 1.640045, 1.212142}, std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector{ - 0.0009036, -0.0083420, 0.6899407, 0.3436444, 0.0288215, - 0.0012758, -0.0038379, -0.0000602, -0.0000705, -0.0000050, - -0.0000058, 0.0000003, 0.0003689, -0.0013412, 0.0053602, - 0.4426844, 0.5234879, 0.1047917, 0.0124798, -0.0003313, - 0.0008585, 0.0000097, 0.0012034, 0.0056485, 0.1582785, - 0.1458263, 0.4556616, 0.1997187, 0.2139434, 0.0289090, - -0.0002453, 0.0001878, -0.3989003, -0.2727763, -0.3529380, - 0.3721613, 1.0090924, 0.2361916, 0.0084847, 0.0011514, - 0.0003798, 0.0000067, -0.0002460, 0.0008744, 0.0068328, - -0.1943389, -0.3462100, -0.1684569, 0.4961583, 0.4076930, - 0.4125209, 0.0008242, -0.0000038, 0.0011829, 0.1451680, - 0.1053719, 0.1126571, -0.1713230, -0.3605983, -0.2735667, - 0.3589734, 0.6478970, 0.2326551, 0.0009348}, + std::vector{0.0012034, 0.0056485, 0.1582785, 0.1458263, + 0.4556616, 0.1997187, 0.2139434, + 0.0289090}, std::vector{5}, std::vector{3})})}, {28, SlaterTypeAtom( @@ -1280,19 +966,14 @@ static const std::map k99l_cation{ 1.240388}, std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, std::vector{ - 0.0008182, -0.0075894, 0.6894529, 0.3431853, 0.0333722, - 0.0024364, -0.0082845, -0.0002786, -0.0000068, -0.0000304, - 0.0000019, -0.0000002, 0.0003800, -0.0013907, 0.0020599, - 0.4329772, 0.5281689, 0.1136502, 0.0131123, -0.0011108, - 0.0011030, 0.0000026, 0.0011811, 0.0055770, 0.1698116, - 0.1531816, 0.4568968, 0.1967519, 0.2027129, 0.0253192, - -0.0002173, 0.0000112, -0.4132680, -0.2798549, -0.3904624, - 0.3717334, 1.0701416, 0.2251446, 0.0079933, 0.0012267, - 0.0003455, 0.0000072, -0.0002636, 0.0009608, 0.0076670, - -0.1898102, -0.3392048, -0.1642985, 0.5236154, 0.3871782, - 0.3866437, 0.0008289, -0.0000318, 0.0015597, 0.1471125, - 0.1070675, 0.1144908, -0.1901565, -0.3632219, -0.2590979, - 0.3690958, 0.6549290, 0.2164717, 0.0006191}, + 0.0008182, -0.0002173, -0.0000318, -0.0075894, 0.0000112, + 0.0015597, 0.6894529, -0.4132680, 0.1471125, 0.3431853, + -0.2798549, 0.1070675, 0.0333722, -0.3904624, 0.1144908, + 0.0024364, 0.3717334, -0.1901565, -0.0082845, 1.0701416, + -0.3632219, -0.0002786, 0.2251446, -0.2590979, -0.0000068, + 0.0079933, 0.3690958, -0.0000304, 0.0012267, 0.6549290, + 0.0000019, 0.0003455, 0.2164717, -0.0000002, 0.0000072, + 0.0006191}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1301,39 +982,19 @@ static const std::map k99l_cation{ 2.712694, 1.240388}, std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, std::vector{ - 0.0008182, -0.0075894, 0.6894529, 0.3431853, 0.0333722, - 0.0024364, -0.0082845, -0.0002786, -0.0000068, -0.0000304, - 0.0000019, -0.0000002, 0.0003800, -0.0013907, 0.0020599, - 0.4329772, 0.5281689, 0.1136502, 0.0131123, -0.0011108, - 0.0011030, 0.0000026, 0.0011811, 0.0055770, 0.1698116, - 0.1531816, 0.4568968, 0.1967519, 0.2027129, 0.0253192, - -0.0002173, 0.0000112, -0.4132680, -0.2798549, -0.3904624, - 0.3717334, 1.0701416, 0.2251446, 0.0079933, 0.0012267, - 0.0003455, 0.0000072, -0.0002636, 0.0009608, 0.0076670, - -0.1898102, -0.3392048, -0.1642985, 0.5236154, 0.3871782, - 0.3866437, 0.0008289, -0.0000318, 0.0015597, 0.1471125, - 0.1070675, 0.1144908, -0.1901565, -0.3632219, -0.2590979, - 0.3690958, 0.6549290, 0.2164717, 0.0006191}, + 0.0003800, -0.0002636, -0.0013907, 0.0009608, 0.0020599, + 0.0076670, 0.4329772, -0.1898102, 0.5281689, -0.3392048, + 0.1136502, -0.1642985, 0.0131123, 0.5236154, -0.0011108, + 0.3871782, 0.0011030, 0.3866437, 0.0000026, 0.0008289}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, std::vector{26.544851, 20.330270, 8.617473, 7.032645, 3.934168, 2.920576, 1.683692, 1.240388}, std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector{ - 0.0008182, -0.0075894, 0.6894529, 0.3431853, 0.0333722, - 0.0024364, -0.0082845, -0.0002786, -0.0000068, -0.0000304, - 0.0000019, -0.0000002, 0.0003800, -0.0013907, 0.0020599, - 0.4329772, 0.5281689, 0.1136502, 0.0131123, -0.0011108, - 0.0011030, 0.0000026, 0.0011811, 0.0055770, 0.1698116, - 0.1531816, 0.4568968, 0.1967519, 0.2027129, 0.0253192, - -0.0002173, 0.0000112, -0.4132680, -0.2798549, -0.3904624, - 0.3717334, 1.0701416, 0.2251446, 0.0079933, 0.0012267, - 0.0003455, 0.0000072, -0.0002636, 0.0009608, 0.0076670, - -0.1898102, -0.3392048, -0.1642985, 0.5236154, 0.3871782, - 0.3866437, 0.0008289, -0.0000318, 0.0015597, 0.1471125, - 0.1070675, 0.1144908, -0.1901565, -0.3632219, -0.2590979, - 0.3690958, 0.6549290, 0.2164717, 0.0006191}, + std::vector{0.0011811, 0.0055770, 0.1698116, 0.1531816, + 0.4568968, 0.1967519, 0.2027129, + 0.0253192}, std::vector{5}, std::vector{4})})}, {29, SlaterTypeAtom( @@ -1353,19 +1014,14 @@ static const std::map k99l_cation{ 1.272903}, std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, std::vector{ - 0.0008468, -0.0077985, 0.6943284, 0.3405675, 0.0288044, - 0.0017302, -0.0064270, -0.0001853, -0.0000383, -0.0000152, - -0.0000018, 0.0000001, 0.0003173, -0.0012173, 0.0024285, - 0.4356965, 0.5270238, 0.1113997, 0.0125458, -0.0013115, - 0.0011886, -0.0000017, 0.0011645, 0.0055366, 0.1802289, - 0.1591255, 0.4583858, 0.1917747, 0.1924941, 0.0237763, - -0.0002316, 0.0001291, -0.4364068, -0.2952454, -0.4217387, - 0.3763935, 1.1248907, 0.2298157, 0.0081142, 0.0011001, - 0.0003541, 0.0000065, -0.0002452, 0.0009251, 0.0074957, - -0.1924747, -0.3419074, -0.1616307, 0.5693056, 0.3815658, - 0.3477180, 0.0007246, -0.0000355, 0.0015642, 0.1537632, - 0.1119098, 0.1199788, -0.2000861, -0.3734866, -0.2541269, - 0.3839052, 0.6477049, 0.2069560, 0.0006164}, + 0.0008468, -0.0002316, -0.0000355, -0.0077985, 0.0001291, + 0.0015642, 0.6943284, -0.4364068, 0.1537632, 0.3405675, + -0.2952454, 0.1119098, 0.0288044, -0.4217387, 0.1199788, + 0.0017302, 0.3763935, -0.2000861, -0.0064270, 1.1248907, + -0.3734866, -0.0001853, 0.2298157, -0.2541269, -0.0000383, + 0.0081142, 0.3839052, -0.0000152, 0.0011001, 0.6477049, + -0.0000018, 0.0003541, 0.2069560, 0.0000001, 0.0000065, + 0.0006164}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1374,39 +1030,19 @@ static const std::map k99l_cation{ 2.786438, 1.272903}, std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, std::vector{ - 0.0008468, -0.0077985, 0.6943284, 0.3405675, 0.0288044, - 0.0017302, -0.0064270, -0.0001853, -0.0000383, -0.0000152, - -0.0000018, 0.0000001, 0.0003173, -0.0012173, 0.0024285, - 0.4356965, 0.5270238, 0.1113997, 0.0125458, -0.0013115, - 0.0011886, -0.0000017, 0.0011645, 0.0055366, 0.1802289, - 0.1591255, 0.4583858, 0.1917747, 0.1924941, 0.0237763, - -0.0002316, 0.0001291, -0.4364068, -0.2952454, -0.4217387, - 0.3763935, 1.1248907, 0.2298157, 0.0081142, 0.0011001, - 0.0003541, 0.0000065, -0.0002452, 0.0009251, 0.0074957, - -0.1924747, -0.3419074, -0.1616307, 0.5693056, 0.3815658, - 0.3477180, 0.0007246, -0.0000355, 0.0015642, 0.1537632, - 0.1119098, 0.1199788, -0.2000861, -0.3734866, -0.2541269, - 0.3839052, 0.6477049, 0.2069560, 0.0006164}, + 0.0003173, -0.0002452, -0.0012173, 0.0009251, 0.0024285, + 0.0074957, 0.4356965, -0.1924747, 0.5270238, -0.3419074, + 0.1113997, -0.1616307, 0.0125458, 0.5693056, -0.0013115, + 0.3815658, 0.0011886, 0.3477180, -0.0000017, 0.0007246}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, std::vector{27.700444, 21.210460, 8.945777, 7.285798, 4.067033, 3.010777, 1.741365, 1.272903}, std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector{ - 0.0008468, -0.0077985, 0.6943284, 0.3405675, 0.0288044, - 0.0017302, -0.0064270, -0.0001853, -0.0000383, -0.0000152, - -0.0000018, 0.0000001, 0.0003173, -0.0012173, 0.0024285, - 0.4356965, 0.5270238, 0.1113997, 0.0125458, -0.0013115, - 0.0011886, -0.0000017, 0.0011645, 0.0055366, 0.1802289, - 0.1591255, 0.4583858, 0.1917747, 0.1924941, 0.0237763, - -0.0002316, 0.0001291, -0.4364068, -0.2952454, -0.4217387, - 0.3763935, 1.1248907, 0.2298157, 0.0081142, 0.0011001, - 0.0003541, 0.0000065, -0.0002452, 0.0009251, 0.0074957, - -0.1924747, -0.3419074, -0.1616307, 0.5693056, 0.3815658, - 0.3477180, 0.0007246, -0.0000355, 0.0015642, 0.1537632, - 0.1119098, 0.1199788, -0.2000861, -0.3734866, -0.2541269, - 0.3839052, 0.6477049, 0.2069560, 0.0006164}, + std::vector{0.0011645, 0.0055366, 0.1802289, 0.1591255, + 0.4583858, 0.1917747, 0.1924941, + 0.0237763}, std::vector{5}, std::vector{5})})}, {30, SlaterTypeAtom( @@ -1427,22 +1063,16 @@ static const std::map k99l_cation{ 1.106078}, std::vector{2, 3, 3, 1, 3, 4, 3, 4, 2, 3, 4, 3}, std::vector{ - 0.0401607, 0.0535646, 0.1053009, 0.8376894, 0.0075995, - -0.0004764, 0.0002294, 0.0000747, -0.0001551, -0.0000087, - -0.0000072, 0.0000133, 0.0003053, -0.0011084, 0.0025926, - 0.4395912, 0.5272539, 0.1073302, 0.0110555, -0.0009628, - 0.0009560, -0.0000058, 0.0011930, 0.0056798, 0.1987342, - 0.1730295, 0.4799928, 0.1915054, 0.1394555, 0.0005976, - -0.0124351, -0.0154241, -0.0371941, -0.2586573, 0.3422737, - 0.3342921, 0.4271521, -0.0064731, 0.0153186, 0.0002046, - 0.0001739, -0.0003214, -0.0002517, 0.0009351, 0.0075534, - -0.1973864, -0.3500021, -0.1608848, 0.6182304, 0.4012290, - 0.2856661, 0.0005108, 0.0027616, 0.0031872, 0.0091482, - 0.0975879, -0.1653311, -0.1370100, -0.4714750, -0.2009711, - 1.4344400, 0.0019475, 0.0004520, -0.0009017, -0.0005329, - -0.0006583, -0.0016591, -0.0225353, 0.0393528, 0.0321109, - 0.1235116, 0.0386465, -0.4044626, 0.5663940, -0.1282232, - 0.6238430}, + 0.0401607, -0.0124351, 0.0027616, -0.0005329, 0.0535646, + -0.0154241, 0.0031872, -0.0006583, 0.1053009, -0.0371941, + 0.0091482, -0.0016591, 0.8376894, -0.2586573, 0.0975879, + -0.0225353, 0.0075995, 0.3422737, -0.1653311, 0.0393528, + -0.0004764, 0.3342921, -0.1370100, 0.0321109, 0.0002294, + 0.4271521, -0.4714750, 0.1235116, 0.0000747, -0.0064731, + -0.2009711, 0.0386465, -0.0001551, 0.0153186, 1.4344400, + -0.4044626, -0.0000087, 0.0002046, 0.0019475, 0.5663940, + -0.0000072, 0.0001739, 0.0004520, -0.1282232, 0.0000133, + -0.0003214, -0.0009017, 0.6238430}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), SlaterTypeAtomicShell( 1, @@ -1451,45 +1081,19 @@ static const std::map k99l_cation{ 2.907812, 1.106078}, std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, std::vector{ - 0.0401607, 0.0535646, 0.1053009, 0.8376894, 0.0075995, - -0.0004764, 0.0002294, 0.0000747, -0.0001551, -0.0000087, - -0.0000072, 0.0000133, 0.0003053, -0.0011084, 0.0025926, - 0.4395912, 0.5272539, 0.1073302, 0.0110555, -0.0009628, - 0.0009560, -0.0000058, 0.0011930, 0.0056798, 0.1987342, - 0.1730295, 0.4799928, 0.1915054, 0.1394555, 0.0005976, - -0.0124351, -0.0154241, -0.0371941, -0.2586573, 0.3422737, - 0.3342921, 0.4271521, -0.0064731, 0.0153186, 0.0002046, - 0.0001739, -0.0003214, -0.0002517, 0.0009351, 0.0075534, - -0.1973864, -0.3500021, -0.1608848, 0.6182304, 0.4012290, - 0.2856661, 0.0005108, 0.0027616, 0.0031872, 0.0091482, - 0.0975879, -0.1653311, -0.1370100, -0.4714750, -0.2009711, - 1.4344400, 0.0019475, 0.0004520, -0.0009017, -0.0005329, - -0.0006583, -0.0016591, -0.0225353, 0.0393528, 0.0321109, - 0.1235116, 0.0386465, -0.4044626, 0.5663940, -0.1282232, - 0.6238430}, + 0.0003053, -0.0002517, -0.0011084, 0.0009351, 0.0025926, + 0.0075534, 0.4395912, -0.1973864, 0.5272539, -0.3500021, + 0.1073302, -0.1608848, 0.0110555, 0.6182304, -0.0009628, + 0.4012290, 0.0009560, 0.2856661, -0.0000058, 0.0005108}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, std::vector{28.846191, 22.109077, 9.273020, 7.528954, 4.190940, 3.116856, 1.852033, 1.106078}, std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector{ - 0.0401607, 0.0535646, 0.1053009, 0.8376894, 0.0075995, - -0.0004764, 0.0002294, 0.0000747, -0.0001551, -0.0000087, - -0.0000072, 0.0000133, 0.0003053, -0.0011084, 0.0025926, - 0.4395912, 0.5272539, 0.1073302, 0.0110555, -0.0009628, - 0.0009560, -0.0000058, 0.0011930, 0.0056798, 0.1987342, - 0.1730295, 0.4799928, 0.1915054, 0.1394555, 0.0005976, - -0.0124351, -0.0154241, -0.0371941, -0.2586573, 0.3422737, - 0.3342921, 0.4271521, -0.0064731, 0.0153186, 0.0002046, - 0.0001739, -0.0003214, -0.0002517, 0.0009351, 0.0075534, - -0.1973864, -0.3500021, -0.1608848, 0.6182304, 0.4012290, - 0.2856661, 0.0005108, 0.0027616, 0.0031872, 0.0091482, - 0.0975879, -0.1653311, -0.1370100, -0.4714750, -0.2009711, - 1.4344400, 0.0019475, 0.0004520, -0.0009017, -0.0005329, - -0.0006583, -0.0016591, -0.0225353, 0.0393528, 0.0321109, - 0.1235116, 0.0386465, -0.4044626, 0.5663940, -0.1282232, - 0.6238430}, + std::vector{0.0011930, 0.0056798, 0.1987342, 0.1730295, + 0.4799928, 0.1915054, 0.1394555, + 0.0005976}, std::vector{5}, std::vector{5})})}, {31, SlaterTypeAtom( @@ -1510,22 +1114,16 @@ static const std::map k99l_cation{ 1.173091}, std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, std::vector{ - 0.0361110, 0.0483131, 0.0974941, 0.8504654, 0.0088048, - 0.0007574, -0.0009580, -0.0000809, 0.0000167, -0.0000091, - 0.0000026, -0.0000013, 0.0003180, -0.0011125, 0.0018940, - 0.4380129, 0.5255413, 0.1095861, 0.0125567, -0.0011714, - 0.0009135, -0.0000166, 0.0012110, 0.0058046, 0.2166264, - 0.1810669, 0.4945447, 0.1750008, 0.0978471, 0.0003371, - -0.0111878, -0.0141601, -0.0328174, -0.2635809, 0.1509324, - -0.6084540, 1.4978661, 0.0117727, -0.0014358, 0.0006739, - -0.0001311, 0.0000649, -0.0002384, 0.0009019, 0.0070895, - -0.2002867, -0.3531502, -0.1649863, 0.6228785, 0.4563620, - 0.2332295, 0.0004673, 0.0042686, 0.0052733, 0.0137263, - 0.1005355, -0.0673400, 0.2053214, -0.7155045, 0.5315133, - 0.6138889, 0.0490963, -0.0013110, 0.0005851, -0.0011289, - -0.0014544, -0.0034416, -0.0249656, 0.0158204, -0.0496686, - 0.1795366, -0.1798279, -0.2078280, -0.1981349, 1.1426637, - 0.0353537}, + 0.0361110, -0.0111878, 0.0042686, -0.0011289, 0.0483131, + -0.0141601, 0.0052733, -0.0014544, 0.0974941, -0.0328174, + 0.0137263, -0.0034416, 0.8504654, -0.2635809, 0.1005355, + -0.0249656, 0.0088048, 0.1509324, -0.0673400, 0.0158204, + 0.0007574, -0.6084540, 0.2053214, -0.0496686, -0.0009580, + 1.4978661, -0.7155045, 0.1795366, -0.0000809, 0.0117727, + 0.5315133, -0.1798279, 0.0000167, -0.0014358, 0.6138889, + -0.2078280, -0.0000091, 0.0006739, 0.0490963, -0.1981349, + 0.0000026, -0.0001311, -0.0013110, 1.1426637, -0.0000013, + 0.0000649, 0.0005851, 0.0353537}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1534,45 +1132,19 @@ static const std::map k99l_cation{ 3.013120, 1.173091}, std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, std::vector{ - 0.0361110, 0.0483131, 0.0974941, 0.8504654, 0.0088048, - 0.0007574, -0.0009580, -0.0000809, 0.0000167, -0.0000091, - 0.0000026, -0.0000013, 0.0003180, -0.0011125, 0.0018940, - 0.4380129, 0.5255413, 0.1095861, 0.0125567, -0.0011714, - 0.0009135, -0.0000166, 0.0012110, 0.0058046, 0.2166264, - 0.1810669, 0.4945447, 0.1750008, 0.0978471, 0.0003371, - -0.0111878, -0.0141601, -0.0328174, -0.2635809, 0.1509324, - -0.6084540, 1.4978661, 0.0117727, -0.0014358, 0.0006739, - -0.0001311, 0.0000649, -0.0002384, 0.0009019, 0.0070895, - -0.2002867, -0.3531502, -0.1649863, 0.6228785, 0.4563620, - 0.2332295, 0.0004673, 0.0042686, 0.0052733, 0.0137263, - 0.1005355, -0.0673400, 0.2053214, -0.7155045, 0.5315133, - 0.6138889, 0.0490963, -0.0013110, 0.0005851, -0.0011289, - -0.0014544, -0.0034416, -0.0249656, 0.0158204, -0.0496686, - 0.1795366, -0.1798279, -0.2078280, -0.1981349, 1.1426637, - 0.0353537}, + 0.0003180, -0.0002384, -0.0011125, 0.0009019, 0.0018940, + 0.0070895, 0.4380129, -0.2002867, 0.5255413, -0.3531502, + 0.1095861, -0.1649863, 0.0125567, 0.6228785, -0.0011714, + 0.4563620, 0.0009135, 0.2332295, -0.0000166, 0.0004673}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, std::vector{30.050487, 23.020612, 9.585062, 7.768024, 4.351325, 3.272083, 2.044860, 1.173091}, std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector{ - 0.0361110, 0.0483131, 0.0974941, 0.8504654, 0.0088048, - 0.0007574, -0.0009580, -0.0000809, 0.0000167, -0.0000091, - 0.0000026, -0.0000013, 0.0003180, -0.0011125, 0.0018940, - 0.4380129, 0.5255413, 0.1095861, 0.0125567, -0.0011714, - 0.0009135, -0.0000166, 0.0012110, 0.0058046, 0.2166264, - 0.1810669, 0.4945447, 0.1750008, 0.0978471, 0.0003371, - -0.0111878, -0.0141601, -0.0328174, -0.2635809, 0.1509324, - -0.6084540, 1.4978661, 0.0117727, -0.0014358, 0.0006739, - -0.0001311, 0.0000649, -0.0002384, 0.0009019, 0.0070895, - -0.2002867, -0.3531502, -0.1649863, 0.6228785, 0.4563620, - 0.2332295, 0.0004673, 0.0042686, 0.0052733, 0.0137263, - 0.1005355, -0.0673400, 0.2053214, -0.7155045, 0.5315133, - 0.6138889, 0.0490963, -0.0013110, 0.0005851, -0.0011289, - -0.0014544, -0.0034416, -0.0249656, 0.0158204, -0.0496686, - 0.1795366, -0.1798279, -0.2078280, -0.1981349, 1.1426637, - 0.0353537}, + std::vector{0.0012110, 0.0058046, 0.2166264, 0.1810669, + 0.4945447, 0.1750008, 0.0978471, + 0.0003371}, std::vector{5}, std::vector{5})})}, {32, SlaterTypeAtom( @@ -1593,24 +1165,16 @@ static const std::map k99l_cation{ 1.062566}, std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, std::vector{ - 0.0338728, 0.0455735, 0.0946232, 0.8563626, 0.0094009, - 0.0010277, -0.0013253, -0.0000882, 0.0000251, -0.0000122, - 0.0000020, -0.0000007, -0.0071455, -0.0159527, 0.3504787, - 0.4317270, 0.3045145, 0.0253140, -0.0031426, 0.0011554, - -0.0002723, -0.0000506, 0.0000895, 0.0012432, 0.0059034, - 0.2335686, 0.1913422, 0.5112354, 0.1607867, 0.0537465, - 0.0000082, -0.0105318, -0.0133716, -0.0323635, -0.2663158, - 0.1448229, -0.6057028, 1.5006896, 0.0129623, -0.0020415, - 0.0008293, -0.0000819, 0.0000257, 0.0044105, 0.0096813, - -0.1646899, -0.1920360, -0.2930492, 0.4248728, 0.6474510, - 0.1938902, 0.0226990, -0.0000404, 0.0005565, 0.0040614, - 0.0050184, 0.0137474, 0.1026459, -0.0655693, 0.2054160, - -0.7238517, 0.4950984, 0.6280730, 0.0704931, -0.0001046, - 0.0000935, -0.0010881, -0.0023969, 0.0383415, 0.0433376, - 0.0749122, -0.1285215, -0.1896157, -0.0992463, -0.1374114, - -0.0608055, 1.2118664, -0.0011861, -0.0015145, -0.0038561, - -0.0277350, 0.0168392, -0.0530246, 0.1965087, -0.1915558, - -0.2022455, -0.2592230, 1.1974781, 0.0105930}, + 0.0338728, -0.0105318, 0.0040614, -0.0011861, 0.0455735, + -0.0133716, 0.0050184, -0.0015145, 0.0946232, -0.0323635, + 0.0137474, -0.0038561, 0.8563626, -0.2663158, 0.1026459, + -0.0277350, 0.0094009, 0.1448229, -0.0655693, 0.0168392, + 0.0010277, -0.6057028, 0.2054160, -0.0530246, -0.0013253, + 1.5006896, -0.7238517, 0.1965087, -0.0000882, 0.0129623, + 0.4950984, -0.1915558, 0.0000251, -0.0020415, 0.6280730, + -0.2022455, -0.0000122, 0.0008293, 0.0704931, -0.2592230, + 0.0000020, -0.0000819, -0.0001046, 1.1974781, -0.0000007, + 0.0000257, 0.0000935, 0.0105930}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1619,49 +1183,22 @@ static const std::map k99l_cation{ 2.903905, 1.082624, 1.062566}, std::vector{2, 3, 2, 3, 3, 2, 3, 4, 3, 3, 2}, std::vector{ - 0.0338728, 0.0455735, 0.0946232, 0.8563626, 0.0094009, - 0.0010277, -0.0013253, -0.0000882, 0.0000251, -0.0000122, - 0.0000020, -0.0000007, -0.0071455, -0.0159527, 0.3504787, - 0.4317270, 0.3045145, 0.0253140, -0.0031426, 0.0011554, - -0.0002723, -0.0000506, 0.0000895, 0.0012432, 0.0059034, - 0.2335686, 0.1913422, 0.5112354, 0.1607867, 0.0537465, - 0.0000082, -0.0105318, -0.0133716, -0.0323635, -0.2663158, - 0.1448229, -0.6057028, 1.5006896, 0.0129623, -0.0020415, - 0.0008293, -0.0000819, 0.0000257, 0.0044105, 0.0096813, - -0.1646899, -0.1920360, -0.2930492, 0.4248728, 0.6474510, - 0.1938902, 0.0226990, -0.0000404, 0.0005565, 0.0040614, - 0.0050184, 0.0137474, 0.1026459, -0.0655693, 0.2054160, - -0.7238517, 0.4950984, 0.6280730, 0.0704931, -0.0001046, - 0.0000935, -0.0010881, -0.0023969, 0.0383415, 0.0433376, - 0.0749122, -0.1285215, -0.1896157, -0.0992463, -0.1374114, - -0.0608055, 1.2118664, -0.0011861, -0.0015145, -0.0038561, - -0.0277350, 0.0168392, -0.0530246, 0.1965087, -0.1915558, - -0.2022455, -0.2592230, 1.1974781, 0.0105930}, + -0.0071455, 0.0044105, -0.0010881, -0.0159527, 0.0096813, + -0.0023969, 0.3504787, -0.1646899, 0.0383415, 0.4317270, + -0.1920360, 0.0433376, 0.3045145, -0.2930492, 0.0749122, + 0.0253140, 0.4248728, -0.1285215, -0.0031426, 0.6474510, + -0.1896157, 0.0011554, 0.1938902, -0.0992463, -0.0002723, + 0.0226990, -0.1374114, -0.0000506, -0.0000404, -0.0608055, + 0.0000895, 0.0005565, 1.2118664}, std::vector{3, 3, 1}, std::vector{3, 3, 0}), SlaterTypeAtomicShell( 2, std::vector{31.101705, 23.869970, 9.908675, 8.007041, 4.489476, 3.394937, 2.150520, 1.062566}, std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector{ - 0.0338728, 0.0455735, 0.0946232, 0.8563626, 0.0094009, - 0.0010277, -0.0013253, -0.0000882, 0.0000251, -0.0000122, - 0.0000020, -0.0000007, -0.0071455, -0.0159527, 0.3504787, - 0.4317270, 0.3045145, 0.0253140, -0.0031426, 0.0011554, - -0.0002723, -0.0000506, 0.0000895, 0.0012432, 0.0059034, - 0.2335686, 0.1913422, 0.5112354, 0.1607867, 0.0537465, - 0.0000082, -0.0105318, -0.0133716, -0.0323635, -0.2663158, - 0.1448229, -0.6057028, 1.5006896, 0.0129623, -0.0020415, - 0.0008293, -0.0000819, 0.0000257, 0.0044105, 0.0096813, - -0.1646899, -0.1920360, -0.2930492, 0.4248728, 0.6474510, - 0.1938902, 0.0226990, -0.0000404, 0.0005565, 0.0040614, - 0.0050184, 0.0137474, 0.1026459, -0.0655693, 0.2054160, - -0.7238517, 0.4950984, 0.6280730, 0.0704931, -0.0001046, - 0.0000935, -0.0010881, -0.0023969, 0.0383415, 0.0433376, - 0.0749122, -0.1285215, -0.1896157, -0.0992463, -0.1374114, - -0.0608055, 1.2118664, -0.0011861, -0.0015145, -0.0038561, - -0.0277350, 0.0168392, -0.0530246, 0.1965087, -0.1915558, - -0.2022455, -0.2592230, 1.1974781, 0.0105930}, + std::vector{0.0012432, 0.0059034, 0.2335686, 0.1913422, + 0.5112354, 0.1607867, 0.0537465, + 0.0000082}, std::vector{5}, std::vector{5})})}, {33, SlaterTypeAtom( @@ -1682,24 +1219,16 @@ static const std::map k99l_cation{ 1.160525}, std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, std::vector{ - 0.0318769, 0.0431382, 0.0919660, 0.8616716, 0.0099717, - 0.0013077, -0.0017082, -0.0000966, 0.0000352, -0.0000165, - 0.0000025, -0.0000007, -0.0062944, -0.0142165, 0.3461308, - 0.4181209, 0.3116139, 0.0336384, -0.0046123, 0.0018872, - -0.0006076, -0.0001012, 0.0001653, 0.0012433, 0.0059792, - 0.2488856, 0.1965482, 0.5260243, 0.1448670, 0.0226817, - -0.0001195, -0.0099435, -0.0126878, -0.0317799, -0.2688267, - 0.1393847, -0.6002070, 1.4998868, 0.0145794, -0.0029312, - 0.0010880, -0.0000968, 0.0000267, 0.0041245, 0.0091847, - -0.1654166, -0.1857325, -0.2975515, 0.3726489, 0.6721012, - 0.1998072, 0.0413126, 0.0002096, 0.0003082, 0.0038758, - 0.0048014, 0.0137016, 0.1047067, -0.0640536, 0.2042364, - -0.7305630, 0.4465399, 0.6404036, 0.1061444, 0.0005392, - -0.0000095, -0.0011339, -0.0025319, 0.0425792, 0.0461048, - 0.0845920, -0.1294308, -0.2124741, -0.0962099, -0.1760212, - -0.1942612, 1.3575238, -0.0012238, -0.0015489, -0.0042192, - -0.0301507, 0.0176691, -0.0549256, 0.2101857, -0.1958674, - -0.1834757, -0.3277488, 1.2201109, 0.0142554}, + 0.0318769, -0.0099435, 0.0038758, -0.0012238, 0.0431382, + -0.0126878, 0.0048014, -0.0015489, 0.0919660, -0.0317799, + 0.0137016, -0.0042192, 0.8616716, -0.2688267, 0.1047067, + -0.0301507, 0.0099717, 0.1393847, -0.0640536, 0.0176691, + 0.0013077, -0.6002070, 0.2042364, -0.0549256, -0.0017082, + 1.4998868, -0.7305630, 0.2101857, -0.0000966, 0.0145794, + 0.4465399, -0.1958674, 0.0000352, -0.0029312, 0.6404036, + -0.1834757, -0.0000165, 0.0010880, 0.1061444, -0.3277488, + 0.0000025, -0.0000968, 0.0005392, 1.2201109, -0.0000007, + 0.0000267, -0.0000095, 0.0142554}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1708,49 +1237,22 @@ static const std::map k99l_cation{ 3.373262, 1.219263, 1.160525}, std::vector{2, 3, 2, 3, 3, 2, 3, 4, 3, 3, 2}, std::vector{ - 0.0318769, 0.0431382, 0.0919660, 0.8616716, 0.0099717, - 0.0013077, -0.0017082, -0.0000966, 0.0000352, -0.0000165, - 0.0000025, -0.0000007, -0.0062944, -0.0142165, 0.3461308, - 0.4181209, 0.3116139, 0.0336384, -0.0046123, 0.0018872, - -0.0006076, -0.0001012, 0.0001653, 0.0012433, 0.0059792, - 0.2488856, 0.1965482, 0.5260243, 0.1448670, 0.0226817, - -0.0001195, -0.0099435, -0.0126878, -0.0317799, -0.2688267, - 0.1393847, -0.6002070, 1.4998868, 0.0145794, -0.0029312, - 0.0010880, -0.0000968, 0.0000267, 0.0041245, 0.0091847, - -0.1654166, -0.1857325, -0.2975515, 0.3726489, 0.6721012, - 0.1998072, 0.0413126, 0.0002096, 0.0003082, 0.0038758, - 0.0048014, 0.0137016, 0.1047067, -0.0640536, 0.2042364, - -0.7305630, 0.4465399, 0.6404036, 0.1061444, 0.0005392, - -0.0000095, -0.0011339, -0.0025319, 0.0425792, 0.0461048, - 0.0845920, -0.1294308, -0.2124741, -0.0962099, -0.1760212, - -0.1942612, 1.3575238, -0.0012238, -0.0015489, -0.0042192, - -0.0301507, 0.0176691, -0.0549256, 0.2101857, -0.1958674, - -0.1834757, -0.3277488, 1.2201109, 0.0142554}, + -0.0062944, 0.0041245, -0.0011339, -0.0142165, 0.0091847, + -0.0025319, 0.3461308, -0.1654166, 0.0425792, 0.4181209, + -0.1857325, 0.0461048, 0.3116139, -0.2975515, 0.0845920, + 0.0336384, 0.3726489, -0.1294308, -0.0046123, 0.6721012, + -0.2124741, 0.0018872, 0.1998072, -0.0962099, -0.0006076, + 0.0413126, -0.1760212, -0.0001012, 0.0002096, -0.1942612, + 0.0001653, 0.0003082, 1.3575238}, std::vector{3, 3, 2}, std::vector{3, 3, 0}), SlaterTypeAtomicShell( 2, std::vector{32.338729, 24.790487, 10.232415, 8.255651, 4.658280, 3.508330, 2.126255, 1.160525}, std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector{ - 0.0318769, 0.0431382, 0.0919660, 0.8616716, 0.0099717, - 0.0013077, -0.0017082, -0.0000966, 0.0000352, -0.0000165, - 0.0000025, -0.0000007, -0.0062944, -0.0142165, 0.3461308, - 0.4181209, 0.3116139, 0.0336384, -0.0046123, 0.0018872, - -0.0006076, -0.0001012, 0.0001653, 0.0012433, 0.0059792, - 0.2488856, 0.1965482, 0.5260243, 0.1448670, 0.0226817, - -0.0001195, -0.0099435, -0.0126878, -0.0317799, -0.2688267, - 0.1393847, -0.6002070, 1.4998868, 0.0145794, -0.0029312, - 0.0010880, -0.0000968, 0.0000267, 0.0041245, 0.0091847, - -0.1654166, -0.1857325, -0.2975515, 0.3726489, 0.6721012, - 0.1998072, 0.0413126, 0.0002096, 0.0003082, 0.0038758, - 0.0048014, 0.0137016, 0.1047067, -0.0640536, 0.2042364, - -0.7305630, 0.4465399, 0.6404036, 0.1061444, 0.0005392, - -0.0000095, -0.0011339, -0.0025319, 0.0425792, 0.0461048, - 0.0845920, -0.1294308, -0.2124741, -0.0962099, -0.1760212, - -0.1942612, 1.3575238, -0.0012238, -0.0015489, -0.0042192, - -0.0301507, 0.0176691, -0.0549256, 0.2101857, -0.1958674, - -0.1834757, -0.3277488, 1.2201109, 0.0142554}, + std::vector{0.0012433, 0.0059792, 0.2488856, 0.1965482, + 0.5260243, 0.1448670, 0.0226817, + -0.0001195}, std::vector{5}, std::vector{5})})}, {34, SlaterTypeAtom( @@ -1771,24 +1273,16 @@ static const std::map k99l_cation{ 1.254113}, std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, std::vector{ - 0.0294886, 0.0403444, 0.0894335, 0.8673363, 0.0109127, - 0.0019235, -0.0025526, -0.0001148, 0.0000556, -0.0000245, - 0.0000036, -0.0000010, -0.0066788, -0.0146156, 0.3490263, - 0.4255058, 0.3045709, 0.0296043, -0.0030929, 0.0015606, - -0.0006254, -0.0000733, 0.0001187, 0.0012980, 0.0060971, - 0.2649436, 0.2015003, 0.5280554, 0.1202120, 0.0137631, - 0.0001282, -0.0092274, -0.0119081, -0.0309538, -0.2714113, - 0.1359108, -0.5958107, 1.4979871, 0.0157863, -0.0033847, - 0.0011473, -0.0001014, 0.0000239, 0.0043265, 0.0093117, - -0.1699996, -0.1959305, -0.3048252, 0.3968056, 0.7050527, - 0.1563336, 0.0361537, -0.0007234, 0.0015739, 0.0036336, - 0.0045574, 0.0134410, 0.1068069, -0.0630390, 0.2046381, - -0.7385055, 0.3832245, 0.6571684, 0.1528048, 0.0012177, - -0.0001026, -0.0012880, -0.0027829, 0.0472054, 0.0524476, - 0.0943158, -0.1508313, -0.2437728, -0.1027898, -0.1741987, - -0.3120666, 1.4884451, -0.0012246, -0.0015533, -0.0044756, - -0.0323426, 0.0184134, -0.0566440, 0.2224561, -0.1915327, - -0.1642356, -0.3969999, 1.2400194, 0.0165309}, + 0.0294886, -0.0092274, 0.0036336, -0.0012246, 0.0403444, + -0.0119081, 0.0045574, -0.0015533, 0.0894335, -0.0309538, + 0.0134410, -0.0044756, 0.8673363, -0.2714113, 0.1068069, + -0.0323426, 0.0109127, 0.1359108, -0.0630390, 0.0184134, + 0.0019235, -0.5958107, 0.2046381, -0.0566440, -0.0025526, + 1.4979871, -0.7385055, 0.2224561, -0.0001148, 0.0157863, + 0.3832245, -0.1915327, 0.0000556, -0.0033847, 0.6571684, + -0.1642356, -0.0000245, 0.0011473, 0.1528048, -0.3969999, + 0.0000036, -0.0001014, 0.0012177, 1.2400194, -0.0000010, + 0.0000239, -0.0001026, 0.0165309}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1797,49 +1291,22 @@ static const std::map k99l_cation{ 3.668718, 1.334716, 1.254113}, std::vector{2, 3, 2, 3, 3, 2, 3, 4, 3, 3, 2}, std::vector{ - 0.0294886, 0.0403444, 0.0894335, 0.8673363, 0.0109127, - 0.0019235, -0.0025526, -0.0001148, 0.0000556, -0.0000245, - 0.0000036, -0.0000010, -0.0066788, -0.0146156, 0.3490263, - 0.4255058, 0.3045709, 0.0296043, -0.0030929, 0.0015606, - -0.0006254, -0.0000733, 0.0001187, 0.0012980, 0.0060971, - 0.2649436, 0.2015003, 0.5280554, 0.1202120, 0.0137631, - 0.0001282, -0.0092274, -0.0119081, -0.0309538, -0.2714113, - 0.1359108, -0.5958107, 1.4979871, 0.0157863, -0.0033847, - 0.0011473, -0.0001014, 0.0000239, 0.0043265, 0.0093117, - -0.1699996, -0.1959305, -0.3048252, 0.3968056, 0.7050527, - 0.1563336, 0.0361537, -0.0007234, 0.0015739, 0.0036336, - 0.0045574, 0.0134410, 0.1068069, -0.0630390, 0.2046381, - -0.7385055, 0.3832245, 0.6571684, 0.1528048, 0.0012177, - -0.0001026, -0.0012880, -0.0027829, 0.0472054, 0.0524476, - 0.0943158, -0.1508313, -0.2437728, -0.1027898, -0.1741987, - -0.3120666, 1.4884451, -0.0012246, -0.0015533, -0.0044756, - -0.0323426, 0.0184134, -0.0566440, 0.2224561, -0.1915327, - -0.1642356, -0.3969999, 1.2400194, 0.0165309}, + -0.0066788, 0.0043265, -0.0012880, -0.0146156, 0.0093117, + -0.0027829, 0.3490263, -0.1699996, 0.0472054, 0.4255058, + -0.1959305, 0.0524476, 0.3045709, -0.3048252, 0.0943158, + 0.0296043, 0.3968056, -0.1508313, -0.0030929, 0.7050527, + -0.2437728, 0.0015606, 0.1563336, -0.1027898, -0.0006254, + 0.0361537, -0.1741987, -0.0000733, -0.0007234, -0.3120666, + 0.0001187, 0.0015739, 1.4884451}, std::vector{3, 3, 3}, std::vector{3, 3, 0}), SlaterTypeAtomicShell( 2, std::vector{33.211161, 25.555288, 10.535250, 8.471194, 4.847360, 3.668504, 2.235460, 1.254113}, std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector{ - 0.0294886, 0.0403444, 0.0894335, 0.8673363, 0.0109127, - 0.0019235, -0.0025526, -0.0001148, 0.0000556, -0.0000245, - 0.0000036, -0.0000010, -0.0066788, -0.0146156, 0.3490263, - 0.4255058, 0.3045709, 0.0296043, -0.0030929, 0.0015606, - -0.0006254, -0.0000733, 0.0001187, 0.0012980, 0.0060971, - 0.2649436, 0.2015003, 0.5280554, 0.1202120, 0.0137631, - 0.0001282, -0.0092274, -0.0119081, -0.0309538, -0.2714113, - 0.1359108, -0.5958107, 1.4979871, 0.0157863, -0.0033847, - 0.0011473, -0.0001014, 0.0000239, 0.0043265, 0.0093117, - -0.1699996, -0.1959305, -0.3048252, 0.3968056, 0.7050527, - 0.1563336, 0.0361537, -0.0007234, 0.0015739, 0.0036336, - 0.0045574, 0.0134410, 0.1068069, -0.0630390, 0.2046381, - -0.7385055, 0.3832245, 0.6571684, 0.1528048, 0.0012177, - -0.0001026, -0.0012880, -0.0027829, 0.0472054, 0.0524476, - 0.0943158, -0.1508313, -0.2437728, -0.1027898, -0.1741987, - -0.3120666, 1.4884451, -0.0012246, -0.0015533, -0.0044756, - -0.0323426, 0.0184134, -0.0566440, 0.2224561, -0.1915327, - -0.1642356, -0.3969999, 1.2400194, 0.0165309}, + std::vector{0.0012980, 0.0060971, 0.2649436, 0.2015003, + 0.5280554, 0.1202120, 0.0137631, + 0.0001282}, std::vector{5}, std::vector{5})})}, {35, SlaterTypeAtom( @@ -1860,24 +1327,16 @@ static const std::map k99l_cation{ 1.294513}, std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, std::vector{ - 0.0284514, 0.0388811, 0.0865955, 0.8714492, 0.0109695, - 0.0017623, -0.0023266, -0.0001175, 0.0000556, -0.0000222, - 0.0000033, -0.0000008, -0.0070112, -0.0152546, 0.3456798, - 0.4334995, 0.3002518, 0.0276910, 0.0001093, 0.0002758, - -0.0001007, -0.0000646, 0.0001281, 0.0013031, 0.0061606, - 0.2787546, 0.2050742, 0.5248900, 0.1031747, 0.0083185, - -0.0000042, -0.0089293, -0.0114683, -0.0306397, -0.2734770, - 0.1295447, -0.5897437, 1.4975680, 0.0181583, -0.0045596, - 0.0013261, -0.0001139, 0.0000221, -0.0045240, -0.0097033, - 0.1732765, 0.2079504, 0.3194869, -0.3779156, -0.7849565, - -0.1536839, -0.0081695, -0.0037504, 0.0077846, 0.0035506, - 0.0044332, 0.0134741, 0.1086981, -0.0608860, 0.2036528, - -0.7445358, 0.3091277, 0.6642492, 0.2179823, 0.0019710, - -0.0001773, -0.0013741, -0.0029436, 0.0505046, 0.0594017, - 0.1032941, -0.1447437, -0.3070457, -0.1866541, 0.1181508, - -0.2553266, 1.2729773, -0.0012681, -0.0015722, -0.0048615, - -0.0343696, 0.0189184, -0.0567483, 0.2325419, -0.1866279, - -0.1282985, -0.4781425, 1.2594980, 0.0167008}, + 0.0284514, -0.0089293, 0.0035506, -0.0012681, 0.0388811, + -0.0114683, 0.0044332, -0.0015722, 0.0865955, -0.0306397, + 0.0134741, -0.0048615, 0.8714492, -0.2734770, 0.1086981, + -0.0343696, 0.0109695, 0.1295447, -0.0608860, 0.0189184, + 0.0017623, -0.5897437, 0.2036528, -0.0567483, -0.0023266, + 1.4975680, -0.7445358, 0.2325419, -0.0001175, 0.0181583, + 0.3091277, -0.1866279, 0.0000556, -0.0045596, 0.6642492, + -0.1282985, -0.0000222, 0.0013261, 0.2179823, -0.4781425, + 0.0000033, -0.0001139, 0.0019710, 1.2594980, -0.0000008, + 0.0000221, -0.0001773, 0.0167008}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1886,49 +1345,22 @@ static const std::map k99l_cation{ 2.261388, 1.369469, 1.294513}, std::vector{2, 3, 2, 3, 3, 2, 3, 4, 3, 3, 2}, std::vector{ - 0.0284514, 0.0388811, 0.0865955, 0.8714492, 0.0109695, - 0.0017623, -0.0023266, -0.0001175, 0.0000556, -0.0000222, - 0.0000033, -0.0000008, -0.0070112, -0.0152546, 0.3456798, - 0.4334995, 0.3002518, 0.0276910, 0.0001093, 0.0002758, - -0.0001007, -0.0000646, 0.0001281, 0.0013031, 0.0061606, - 0.2787546, 0.2050742, 0.5248900, 0.1031747, 0.0083185, - -0.0000042, -0.0089293, -0.0114683, -0.0306397, -0.2734770, - 0.1295447, -0.5897437, 1.4975680, 0.0181583, -0.0045596, - 0.0013261, -0.0001139, 0.0000221, -0.0045240, -0.0097033, - 0.1732765, 0.2079504, 0.3194869, -0.3779156, -0.7849565, - -0.1536839, -0.0081695, -0.0037504, 0.0077846, 0.0035506, - 0.0044332, 0.0134741, 0.1086981, -0.0608860, 0.2036528, - -0.7445358, 0.3091277, 0.6642492, 0.2179823, 0.0019710, - -0.0001773, -0.0013741, -0.0029436, 0.0505046, 0.0594017, - 0.1032941, -0.1447437, -0.3070457, -0.1866541, 0.1181508, - -0.2553266, 1.2729773, -0.0012681, -0.0015722, -0.0048615, - -0.0343696, 0.0189184, -0.0567483, 0.2325419, -0.1866279, - -0.1282985, -0.4781425, 1.2594980, 0.0167008}, + -0.0070112, -0.0045240, -0.0013741, -0.0152546, -0.0097033, + -0.0029436, 0.3456798, 0.1732765, 0.0505046, 0.4334995, + 0.2079504, 0.0594017, 0.3002518, 0.3194869, 0.1032941, + 0.0276910, -0.3779156, -0.1447437, 0.0001093, -0.7849565, + -0.3070457, 0.0002758, -0.1536839, -0.1866541, -0.0001007, + -0.0081695, 0.1181508, -0.0000646, -0.0037504, -0.2553266, + 0.0001281, 0.0077846, 1.2729773}, std::vector{3, 3, 3}, std::vector{3, 3, 1}), SlaterTypeAtomicShell( 2, std::vector{34.378207, 26.422317, 10.855664, 8.697743, 5.068949, 3.854851, 2.230536, 1.294513}, std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector{ - 0.0284514, 0.0388811, 0.0865955, 0.8714492, 0.0109695, - 0.0017623, -0.0023266, -0.0001175, 0.0000556, -0.0000222, - 0.0000033, -0.0000008, -0.0070112, -0.0152546, 0.3456798, - 0.4334995, 0.3002518, 0.0276910, 0.0001093, 0.0002758, - -0.0001007, -0.0000646, 0.0001281, 0.0013031, 0.0061606, - 0.2787546, 0.2050742, 0.5248900, 0.1031747, 0.0083185, - -0.0000042, -0.0089293, -0.0114683, -0.0306397, -0.2734770, - 0.1295447, -0.5897437, 1.4975680, 0.0181583, -0.0045596, - 0.0013261, -0.0001139, 0.0000221, -0.0045240, -0.0097033, - 0.1732765, 0.2079504, 0.3194869, -0.3779156, -0.7849565, - -0.1536839, -0.0081695, -0.0037504, 0.0077846, 0.0035506, - 0.0044332, 0.0134741, 0.1086981, -0.0608860, 0.2036528, - -0.7445358, 0.3091277, 0.6642492, 0.2179823, 0.0019710, - -0.0001773, -0.0013741, -0.0029436, 0.0505046, 0.0594017, - 0.1032941, -0.1447437, -0.3070457, -0.1866541, 0.1181508, - -0.2553266, 1.2729773, -0.0012681, -0.0015722, -0.0048615, - -0.0343696, 0.0189184, -0.0567483, 0.2325419, -0.1866279, - -0.1282985, -0.4781425, 1.2594980, 0.0167008}, + std::vector{0.0013031, 0.0061606, 0.2787546, 0.2050742, + 0.5248900, 0.1031747, 0.0083185, + -0.0000042}, std::vector{5}, std::vector{5})})}, {36, SlaterTypeAtom( @@ -1949,24 +1381,16 @@ static const std::map k99l_cation{ 1.353182}, std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, std::vector{ - 0.0288245, 0.0391139, 0.0872321, 0.8705062, 0.0109084, - 0.0019955, -0.0026601, -0.0001261, 0.0000555, -0.0000208, - 0.0000037, -0.0000008, -0.0061112, -0.0131859, 0.3362880, - 0.4090954, 0.3153418, 0.0428210, -0.0006273, 0.0005201, - -0.0002398, -0.0001652, 0.0002999, 0.0012946, 0.0060604, - 0.2919499, 0.2144848, 0.5141567, 0.0858503, 0.0070913, - -0.0000048, -0.0090699, -0.0116240, -0.0304409, -0.2739195, - 0.1315698, -0.5852963, 1.4900622, 0.0177891, -0.0029199, - 0.0008129, -0.0001035, 0.0000145, -0.0041445, -0.0088261, - 0.1697586, 0.1932593, 0.3168204, -0.3045881, -0.8146714, - -0.1769232, -0.0081013, -0.0024515, 0.0040180, 0.0036366, - 0.0045913, 0.0132078, 0.1099202, -0.0614511, 0.2068288, - -0.7539215, 0.2018861, 0.7137320, 0.2770243, 0.0027137, - -0.0002431, -0.0013491, -0.0028718, 0.0522544, 0.0577485, - 0.1086826, -0.1287952, -0.3301925, -0.2055060, 0.1274863, - -0.3305165, 1.3442564, -0.0013574, -0.0016709, -0.0051250, - -0.0360170, 0.0201325, -0.0574341, 0.2429318, -0.1576341, - -0.1358824, -0.5364476, 1.2764697, 0.0170976}, + 0.0288245, -0.0090699, 0.0036366, -0.0013574, 0.0391139, + -0.0116240, 0.0045913, -0.0016709, 0.0872321, -0.0304409, + 0.0132078, -0.0051250, 0.8705062, -0.2739195, 0.1099202, + -0.0360170, 0.0109084, 0.1315698, -0.0614511, 0.0201325, + 0.0019955, -0.5852963, 0.2068288, -0.0574341, -0.0026601, + 1.4900622, -0.7539215, 0.2429318, -0.0001261, 0.0177891, + 0.2018861, -0.1576341, 0.0000555, -0.0029199, 0.7137320, + -0.1358824, -0.0000208, 0.0008129, 0.2770243, -0.5364476, + 0.0000037, -0.0001035, 0.0027137, 1.2764697, -0.0000008, + 0.0000145, -0.0002431, 0.0170976}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1975,49 +1399,22 @@ static const std::map k99l_cation{ 2.584145, 1.442330, 1.353182}, std::vector{2, 3, 2, 3, 3, 2, 3, 4, 3, 3, 2}, std::vector{ - 0.0288245, 0.0391139, 0.0872321, 0.8705062, 0.0109084, - 0.0019955, -0.0026601, -0.0001261, 0.0000555, -0.0000208, - 0.0000037, -0.0000008, -0.0061112, -0.0131859, 0.3362880, - 0.4090954, 0.3153418, 0.0428210, -0.0006273, 0.0005201, - -0.0002398, -0.0001652, 0.0002999, 0.0012946, 0.0060604, - 0.2919499, 0.2144848, 0.5141567, 0.0858503, 0.0070913, - -0.0000048, -0.0090699, -0.0116240, -0.0304409, -0.2739195, - 0.1315698, -0.5852963, 1.4900622, 0.0177891, -0.0029199, - 0.0008129, -0.0001035, 0.0000145, -0.0041445, -0.0088261, - 0.1697586, 0.1932593, 0.3168204, -0.3045881, -0.8146714, - -0.1769232, -0.0081013, -0.0024515, 0.0040180, 0.0036366, - 0.0045913, 0.0132078, 0.1099202, -0.0614511, 0.2068288, - -0.7539215, 0.2018861, 0.7137320, 0.2770243, 0.0027137, - -0.0002431, -0.0013491, -0.0028718, 0.0522544, 0.0577485, - 0.1086826, -0.1287952, -0.3301925, -0.2055060, 0.1274863, - -0.3305165, 1.3442564, -0.0013574, -0.0016709, -0.0051250, - -0.0360170, 0.0201325, -0.0574341, 0.2429318, -0.1576341, - -0.1358824, -0.5364476, 1.2764697, 0.0170976}, + -0.0061112, -0.0041445, -0.0013491, -0.0131859, -0.0088261, + -0.0028718, 0.3362880, 0.1697586, 0.0522544, 0.4090954, + 0.1932593, 0.0577485, 0.3153418, 0.3168204, 0.1086826, + 0.0428210, -0.3045881, -0.1287952, -0.0006273, -0.8146714, + -0.3301925, 0.0005201, -0.1769232, -0.2055060, -0.0002398, + -0.0081013, 0.1274863, -0.0001652, -0.0024515, -0.3305165, + 0.0002999, 0.0040180, 1.3442564}, std::vector{3, 3, 3}, std::vector{3, 3, 2}), SlaterTypeAtomicShell( 2, std::vector{35.500187, 27.356628, 11.193561, 8.909671, 5.278971, 4.049296, 2.357725, 1.353182}, std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector{ - 0.0288245, 0.0391139, 0.0872321, 0.8705062, 0.0109084, - 0.0019955, -0.0026601, -0.0001261, 0.0000555, -0.0000208, - 0.0000037, -0.0000008, -0.0061112, -0.0131859, 0.3362880, - 0.4090954, 0.3153418, 0.0428210, -0.0006273, 0.0005201, - -0.0002398, -0.0001652, 0.0002999, 0.0012946, 0.0060604, - 0.2919499, 0.2144848, 0.5141567, 0.0858503, 0.0070913, - -0.0000048, -0.0090699, -0.0116240, -0.0304409, -0.2739195, - 0.1315698, -0.5852963, 1.4900622, 0.0177891, -0.0029199, - 0.0008129, -0.0001035, 0.0000145, -0.0041445, -0.0088261, - 0.1697586, 0.1932593, 0.3168204, -0.3045881, -0.8146714, - -0.1769232, -0.0081013, -0.0024515, 0.0040180, 0.0036366, - 0.0045913, 0.0132078, 0.1099202, -0.0614511, 0.2068288, - -0.7539215, 0.2018861, 0.7137320, 0.2770243, 0.0027137, - -0.0002431, -0.0013491, -0.0028718, 0.0522544, 0.0577485, - 0.1086826, -0.1287952, -0.3301925, -0.2055060, 0.1274863, - -0.3305165, 1.3442564, -0.0013574, -0.0016709, -0.0051250, - -0.0360170, 0.0201325, -0.0574341, 0.2429318, -0.1576341, - -0.1358824, -0.5364476, 1.2764697, 0.0170976}, + std::vector{0.0012946, 0.0060604, 0.2919499, 0.2144848, + 0.5141567, 0.0858503, 0.0070913, + -0.0000048}, std::vector{5}, std::vector{5})})}, {37, SlaterTypeAtom( @@ -2037,24 +1434,16 @@ static const std::map k99l_cation{ 1.420277}, std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, std::vector{ - 0.0301744, 0.0402781, 0.0902435, 0.8658911, 0.0112408, - 0.0025044, -0.0033597, -0.0001479, 0.0000603, -0.0000231, - 0.0000045, -0.0000009, -0.0060980, -0.0131145, 0.3250767, - 0.3966035, 0.3160838, 0.0632801, 0.0005540, 0.0003314, - -0.0001090, -0.0000731, 0.0001360, 0.0012620, 0.0058734, - 0.2972293, 0.2175363, 0.5157255, 0.0744064, 0.0030585, - -0.0001323, -0.0095204, -0.0120499, -0.0310742, -0.2731646, - 0.1354983, -0.5904514, 1.4904807, 0.0146678, 0.0009157, - -0.0000229, -0.0000823, 0.0000044, -0.0043035, -0.0091957, - 0.1693817, 0.1902806, 0.3251698, -0.2601739, -0.8435361, - -0.1954845, -0.0098797, -0.0039405, 0.0075979, 0.0038461, - 0.0048780, 0.0131497, 0.1106211, -0.0622954, 0.2167486, - -0.7704531, 0.1105842, 0.7610245, 0.3237940, 0.0035388, - -0.0003242, -0.0014526, -0.0030941, 0.0544761, 0.0595039, - 0.1170630, -0.1192316, -0.3528318, -0.2200506, 0.1508235, - -0.3779373, 1.3744354, -0.0014846, -0.0018046, -0.0054340, - -0.0373520, 0.0213980, -0.0594532, 0.2552836, -0.1218866, - -0.1623305, -0.5805648, 1.2916377, 0.0177554}, + 0.0301744, -0.0095204, 0.0038461, -0.0014846, 0.0402781, + -0.0120499, 0.0048780, -0.0018046, 0.0902435, -0.0310742, + 0.0131497, -0.0054340, 0.8658911, -0.2731646, 0.1106211, + -0.0373520, 0.0112408, 0.1354983, -0.0622954, 0.0213980, + 0.0025044, -0.5904514, 0.2167486, -0.0594532, -0.0033597, + 1.4904807, -0.7704531, 0.2552836, -0.0001479, 0.0146678, + 0.1105842, -0.1218866, 0.0000603, 0.0009157, 0.7610245, + -0.1623305, -0.0000231, -0.0000229, 0.3237940, -0.5805648, + 0.0000045, -0.0000823, 0.0035388, 1.2916377, -0.0000009, + 0.0000044, -0.0003242, 0.0177554}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -2063,49 +1452,22 @@ static const std::map k99l_cation{ 2.800968, 1.521567, 1.420277}, std::vector{2, 3, 2, 3, 3, 2, 3, 4, 3, 3, 2}, std::vector{ - 0.0301744, 0.0402781, 0.0902435, 0.8658911, 0.0112408, - 0.0025044, -0.0033597, -0.0001479, 0.0000603, -0.0000231, - 0.0000045, -0.0000009, -0.0060980, -0.0131145, 0.3250767, - 0.3966035, 0.3160838, 0.0632801, 0.0005540, 0.0003314, - -0.0001090, -0.0000731, 0.0001360, 0.0012620, 0.0058734, - 0.2972293, 0.2175363, 0.5157255, 0.0744064, 0.0030585, - -0.0001323, -0.0095204, -0.0120499, -0.0310742, -0.2731646, - 0.1354983, -0.5904514, 1.4904807, 0.0146678, 0.0009157, - -0.0000229, -0.0000823, 0.0000044, -0.0043035, -0.0091957, - 0.1693817, 0.1902806, 0.3251698, -0.2601739, -0.8435361, - -0.1954845, -0.0098797, -0.0039405, 0.0075979, 0.0038461, - 0.0048780, 0.0131497, 0.1106211, -0.0622954, 0.2167486, - -0.7704531, 0.1105842, 0.7610245, 0.3237940, 0.0035388, - -0.0003242, -0.0014526, -0.0030941, 0.0544761, 0.0595039, - 0.1170630, -0.1192316, -0.3528318, -0.2200506, 0.1508235, - -0.3779373, 1.3744354, -0.0014846, -0.0018046, -0.0054340, - -0.0373520, 0.0213980, -0.0594532, 0.2552836, -0.1218866, - -0.1623305, -0.5805648, 1.2916377, 0.0177554}, + -0.0060980, -0.0043035, -0.0014526, -0.0131145, -0.0091957, + -0.0030941, 0.3250767, 0.1693817, 0.0544761, 0.3966035, + 0.1902806, 0.0595039, 0.3160838, 0.3251698, 0.1170630, + 0.0632801, -0.2601739, -0.1192316, 0.0005540, -0.8435361, + -0.3528318, 0.0003314, -0.1954845, -0.2200506, -0.0001090, + -0.0098797, 0.1508235, -0.0000731, -0.0039405, -0.3779373, + 0.0001360, 0.0075979, 1.3744354}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{36.707772, 28.320179, 11.601158, 9.232610, 5.523683, 4.174027, 2.116605, 1.420277}, std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector{ - 0.0301744, 0.0402781, 0.0902435, 0.8658911, 0.0112408, - 0.0025044, -0.0033597, -0.0001479, 0.0000603, -0.0000231, - 0.0000045, -0.0000009, -0.0060980, -0.0131145, 0.3250767, - 0.3966035, 0.3160838, 0.0632801, 0.0005540, 0.0003314, - -0.0001090, -0.0000731, 0.0001360, 0.0012620, 0.0058734, - 0.2972293, 0.2175363, 0.5157255, 0.0744064, 0.0030585, - -0.0001323, -0.0095204, -0.0120499, -0.0310742, -0.2731646, - 0.1354983, -0.5904514, 1.4904807, 0.0146678, 0.0009157, - -0.0000229, -0.0000823, 0.0000044, -0.0043035, -0.0091957, - 0.1693817, 0.1902806, 0.3251698, -0.2601739, -0.8435361, - -0.1954845, -0.0098797, -0.0039405, 0.0075979, 0.0038461, - 0.0048780, 0.0131497, 0.1106211, -0.0622954, 0.2167486, - -0.7704531, 0.1105842, 0.7610245, 0.3237940, 0.0035388, - -0.0003242, -0.0014526, -0.0030941, 0.0544761, 0.0595039, - 0.1170630, -0.1192316, -0.3528318, -0.2200506, 0.1508235, - -0.3779373, 1.3744354, -0.0014846, -0.0018046, -0.0054340, - -0.0373520, 0.0213980, -0.0594532, 0.2552836, -0.1218866, - -0.1623305, -0.5805648, 1.2916377, 0.0177554}, + std::vector{0.0012620, 0.0058734, 0.2972293, 0.2175363, + 0.5157255, 0.0744064, 0.0030585, + -0.0001323}, std::vector{5}, std::vector{5})})}, {38, SlaterTypeAtom( @@ -2128,29 +1490,20 @@ static const std::map k99l_cation{ 0.870502}, std::vector{2, 3, 1, 4, 4, 2, 2, 3, 3, 4, 2, 3, 2, 3}, std::vector{ - -0.0227814, -0.0376329, -0.9292809, 0.0344681, 0.0204385, - -0.0747146, -0.0003537, 0.0000066, 0.0000602, 0.0000463, - -0.0000540, -0.0001193, 0.0001410, -0.0000467, -0.0041086, - -0.0100489, 0.3278177, 0.3928178, 0.3361405, 0.0431626, - 0.0018287, 0.0001582, -0.0000027, -0.0000069, 0.0000017, - 0.0013332, 0.0060384, 0.3194722, 0.2456156, 0.4865553, - 0.0502173, 0.0004941, 0.0000263, -0.0465249, -0.0678614, - -0.2938839, 0.1360559, 0.1105562, 0.7693705, 0.0992302, - -0.0042587, 0.0020136, 0.0004976, -0.0007326, -0.0010397, - 0.0011764, -0.0003833, 0.0025912, 0.0063353, -0.1427271, - -0.1495711, -0.2591225, 0.1256248, 0.7116426, 0.3392404, - 0.0052204, -0.0020713, 0.0001151, -0.0229133, -0.0336902, - -0.1200758, 0.0798547, 0.1844267, 0.4486027, -0.1112054, - -0.9110756, -0.2219798, -0.0019591, 0.0002874, 0.0041917, - -0.0046894, 0.0015364, -0.0009746, -0.0024031, 0.0460990, - 0.0427462, 0.0989934, -0.0752467, -0.2281066, -0.3666722, - 0.2910393, 0.8969169, 0.0063026, -0.0085312, -0.0126028, - -0.0426714, 0.0303344, 0.0850966, 0.1843671, -0.1152506, - -0.3672756, -0.5449302, -0.0201191, 1.3925711, 0.0276140, - -0.0225586, 0.0078800, 0.0026139, 0.0038666, 0.0129467, - -0.0093209, -0.0272066, -0.0582265, 0.0433539, 0.1109758, - 0.2139755, -0.1659523, -0.7394497, -0.6255936, 1.5277797, - 0.3609472}, + -0.0227814, -0.0465249, -0.0229133, -0.0085312, 0.0026139, + -0.0376329, -0.0678614, -0.0336902, -0.0126028, 0.0038666, + -0.9292809, -0.2938839, -0.1200758, -0.0426714, 0.0129467, + 0.0344681, 0.1360559, 0.0798547, 0.0303344, -0.0093209, + 0.0204385, 0.1105562, 0.1844267, 0.0850966, -0.0272066, + -0.0747146, 0.7693705, 0.4486027, 0.1843671, -0.0582265, + -0.0003537, 0.0992302, -0.1112054, -0.1152506, 0.0433539, + 0.0000066, -0.0042587, -0.9110756, -0.3672756, 0.1109758, + 0.0000602, 0.0020136, -0.2219798, -0.5449302, 0.2139755, + 0.0000463, 0.0004976, -0.0019591, -0.0201191, -0.1659523, + -0.0000540, -0.0007326, 0.0002874, 1.3925711, -0.7394497, + -0.0001193, -0.0010397, 0.0041917, 0.0276140, -0.6255936, + 0.0001410, 0.0011764, -0.0046894, -0.0225586, 1.5277797, + -0.0000467, -0.0003833, 0.0015364, 0.0078800, 0.3609472}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -2160,59 +1513,22 @@ static const std::map k99l_cation{ 2.759686, 1.753375, 0.870502}, std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, std::vector{ - -0.0227814, -0.0376329, -0.9292809, 0.0344681, 0.0204385, - -0.0747146, -0.0003537, 0.0000066, 0.0000602, 0.0000463, - -0.0000540, -0.0001193, 0.0001410, -0.0000467, -0.0041086, - -0.0100489, 0.3278177, 0.3928178, 0.3361405, 0.0431626, - 0.0018287, 0.0001582, -0.0000027, -0.0000069, 0.0000017, - 0.0013332, 0.0060384, 0.3194722, 0.2456156, 0.4865553, - 0.0502173, 0.0004941, 0.0000263, -0.0465249, -0.0678614, - -0.2938839, 0.1360559, 0.1105562, 0.7693705, 0.0992302, - -0.0042587, 0.0020136, 0.0004976, -0.0007326, -0.0010397, - 0.0011764, -0.0003833, 0.0025912, 0.0063353, -0.1427271, - -0.1495711, -0.2591225, 0.1256248, 0.7116426, 0.3392404, - 0.0052204, -0.0020713, 0.0001151, -0.0229133, -0.0336902, - -0.1200758, 0.0798547, 0.1844267, 0.4486027, -0.1112054, - -0.9110756, -0.2219798, -0.0019591, 0.0002874, 0.0041917, - -0.0046894, 0.0015364, -0.0009746, -0.0024031, 0.0460990, - 0.0427462, 0.0989934, -0.0752467, -0.2281066, -0.3666722, - 0.2910393, 0.8969169, 0.0063026, -0.0085312, -0.0126028, - -0.0426714, 0.0303344, 0.0850966, 0.1843671, -0.1152506, - -0.3672756, -0.5449302, -0.0201191, 1.3925711, 0.0276140, - -0.0225586, 0.0078800, 0.0026139, 0.0038666, 0.0129467, - -0.0093209, -0.0272066, -0.0582265, 0.0433539, 0.1109758, - 0.2139755, -0.1659523, -0.7394497, -0.6255936, 1.5277797, - 0.3609472}, + -0.0041086, 0.0025912, -0.0009746, -0.0100489, 0.0063353, + -0.0024031, 0.3278177, -0.1427271, 0.0460990, 0.3928178, + -0.1495711, 0.0427462, 0.3361405, -0.2591225, 0.0989934, + 0.0431626, 0.1256248, -0.0752467, 0.0018287, 0.7116426, + -0.2281066, 0.0001582, 0.3392404, -0.3666722, -0.0000027, + 0.0052204, 0.2910393, -0.0000069, -0.0020713, 0.8969169, + 0.0000017, 0.0001151, 0.0063026}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{37.420815, 28.965002, 11.860054, 9.326124, 5.605752, 4.182849, 1.987580, 0.870502}, std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector{ - -0.0227814, -0.0376329, -0.9292809, 0.0344681, 0.0204385, - -0.0747146, -0.0003537, 0.0000066, 0.0000602, 0.0000463, - -0.0000540, -0.0001193, 0.0001410, -0.0000467, -0.0041086, - -0.0100489, 0.3278177, 0.3928178, 0.3361405, 0.0431626, - 0.0018287, 0.0001582, -0.0000027, -0.0000069, 0.0000017, - 0.0013332, 0.0060384, 0.3194722, 0.2456156, 0.4865553, - 0.0502173, 0.0004941, 0.0000263, -0.0465249, -0.0678614, - -0.2938839, 0.1360559, 0.1105562, 0.7693705, 0.0992302, - -0.0042587, 0.0020136, 0.0004976, -0.0007326, -0.0010397, - 0.0011764, -0.0003833, 0.0025912, 0.0063353, -0.1427271, - -0.1495711, -0.2591225, 0.1256248, 0.7116426, 0.3392404, - 0.0052204, -0.0020713, 0.0001151, -0.0229133, -0.0336902, - -0.1200758, 0.0798547, 0.1844267, 0.4486027, -0.1112054, - -0.9110756, -0.2219798, -0.0019591, 0.0002874, 0.0041917, - -0.0046894, 0.0015364, -0.0009746, -0.0024031, 0.0460990, - 0.0427462, 0.0989934, -0.0752467, -0.2281066, -0.3666722, - 0.2910393, 0.8969169, 0.0063026, -0.0085312, -0.0126028, - -0.0426714, 0.0303344, 0.0850966, 0.1843671, -0.1152506, - -0.3672756, -0.5449302, -0.0201191, 1.3925711, 0.0276140, - -0.0225586, 0.0078800, 0.0026139, 0.0038666, 0.0129467, - -0.0093209, -0.0272066, -0.0582265, 0.0433539, 0.1109758, - 0.2139755, -0.1659523, -0.7394497, -0.6255936, 1.5277797, - 0.3609472}, + std::vector{0.0013332, 0.0060384, 0.3194722, 0.2456156, + 0.4865553, 0.0502173, 0.0004941, + 0.0000263}, std::vector{5}, std::vector{5})})}, {39, SlaterTypeAtom( @@ -2235,29 +1551,20 @@ static const std::map k99l_cation{ 0.933328}, std::vector{2, 3, 1, 4, 4, 2, 2, 3, 3, 4, 2, 3, 2, 3}, std::vector{ - -0.0214884, -0.0352149, -0.9333391, 0.0311292, 0.0165528, - -0.0680055, 0.0005046, -0.0002484, 0.0001904, 0.0001119, - -0.0001277, -0.0001698, 0.0002001, -0.0000646, -0.0035942, - -0.0087501, 0.3391940, 0.3904208, 0.3104795, 0.0558290, - 0.0025633, 0.0000103, 0.0000012, -0.0000070, 0.0000019, - 0.0013296, 0.0058586, 0.3227327, 0.2443064, 0.4775446, - 0.0523989, 0.0007909, -0.0000252, -0.0477543, -0.0680503, - -0.2958660, 0.1358306, 0.1239226, 0.7123916, 0.1465357, - -0.0028644, 0.0017995, 0.0006201, -0.0008343, -0.0007143, - 0.0008217, -0.0002622, 0.0024085, 0.0057996, -0.1491701, - -0.1479511, -0.2619028, 0.1089825, 0.7145623, 0.3564577, - 0.0059664, -0.0030149, 0.0001170, -0.0236554, -0.0340262, - -0.1219242, 0.0778374, 0.1783849, 0.4007809, -0.0176739, - -0.8804742, -0.2863184, 0.0010634, -0.0038571, 0.0006576, - -0.0007022, 0.0002222, -0.0009643, -0.0023296, 0.0510478, - 0.0443389, 0.1097234, -0.0731069, -0.2422726, -0.3924729, - 0.4418484, 0.7611566, 0.0074626, -0.0093144, -0.0135219, - -0.0453106, 0.0308867, 0.0905461, 0.1833170, -0.0893701, - -0.3342446, -0.5835241, -0.4790062, 1.7897552, -0.0569498, - 0.0252259, -0.0060161, 0.0030329, 0.0043603, 0.0147250, - -0.0104084, -0.0296629, -0.0600751, 0.0326458, 0.1099516, - 0.2325300, 0.0354291, -1.0313357, -0.3966628, 1.5611187, - 0.2140588}, + -0.0214884, -0.0477543, -0.0236554, -0.0093144, 0.0030329, + -0.0352149, -0.0680503, -0.0340262, -0.0135219, 0.0043603, + -0.9333391, -0.2958660, -0.1219242, -0.0453106, 0.0147250, + 0.0311292, 0.1358306, 0.0778374, 0.0308867, -0.0104084, + 0.0165528, 0.1239226, 0.1783849, 0.0905461, -0.0296629, + -0.0680055, 0.7123916, 0.4007809, 0.1833170, -0.0600751, + 0.0005046, 0.1465357, -0.0176739, -0.0893701, 0.0326458, + -0.0002484, -0.0028644, -0.8804742, -0.3342446, 0.1099516, + 0.0001904, 0.0017995, -0.2863184, -0.5835241, 0.2325300, + 0.0001119, 0.0006201, 0.0010634, -0.4790062, 0.0354291, + -0.0001277, -0.0008343, -0.0038571, 1.7897552, -1.0313357, + -0.0001698, -0.0007143, 0.0006576, -0.0569498, -0.3966628, + 0.0002001, 0.0008217, -0.0007022, 0.0252259, 1.5611187, + -0.0000646, -0.0002622, 0.0002222, -0.0060161, 0.2140588}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2267,59 +1574,22 @@ static const std::map k99l_cation{ 2.892623, 1.902480, 0.933328}, std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, std::vector{ - -0.0214884, -0.0352149, -0.9333391, 0.0311292, 0.0165528, - -0.0680055, 0.0005046, -0.0002484, 0.0001904, 0.0001119, - -0.0001277, -0.0001698, 0.0002001, -0.0000646, -0.0035942, - -0.0087501, 0.3391940, 0.3904208, 0.3104795, 0.0558290, - 0.0025633, 0.0000103, 0.0000012, -0.0000070, 0.0000019, - 0.0013296, 0.0058586, 0.3227327, 0.2443064, 0.4775446, - 0.0523989, 0.0007909, -0.0000252, -0.0477543, -0.0680503, - -0.2958660, 0.1358306, 0.1239226, 0.7123916, 0.1465357, - -0.0028644, 0.0017995, 0.0006201, -0.0008343, -0.0007143, - 0.0008217, -0.0002622, 0.0024085, 0.0057996, -0.1491701, - -0.1479511, -0.2619028, 0.1089825, 0.7145623, 0.3564577, - 0.0059664, -0.0030149, 0.0001170, -0.0236554, -0.0340262, - -0.1219242, 0.0778374, 0.1783849, 0.4007809, -0.0176739, - -0.8804742, -0.2863184, 0.0010634, -0.0038571, 0.0006576, - -0.0007022, 0.0002222, -0.0009643, -0.0023296, 0.0510478, - 0.0443389, 0.1097234, -0.0731069, -0.2422726, -0.3924729, - 0.4418484, 0.7611566, 0.0074626, -0.0093144, -0.0135219, - -0.0453106, 0.0308867, 0.0905461, 0.1833170, -0.0893701, - -0.3342446, -0.5835241, -0.4790062, 1.7897552, -0.0569498, - 0.0252259, -0.0060161, 0.0030329, 0.0043603, 0.0147250, - -0.0104084, -0.0296629, -0.0600751, 0.0326458, 0.1099516, - 0.2325300, 0.0354291, -1.0313357, -0.3966628, 1.5611187, - 0.2140588}, + -0.0035942, 0.0024085, -0.0009643, -0.0087501, 0.0057996, + -0.0023296, 0.3391940, -0.1491701, 0.0510478, 0.3904208, + -0.1479511, 0.0443389, 0.3104795, -0.2619028, 0.1097234, + 0.0558290, 0.1089825, -0.0731069, 0.0025633, 0.7145623, + -0.2422726, 0.0000103, 0.3564577, -0.3924729, 0.0000012, + 0.0059664, 0.4418484, -0.0000070, -0.0030149, 0.7611566, + 0.0000019, 0.0001170, 0.0074626}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{38.369940, 29.841335, 12.267012, 9.649812, 5.936284, 4.571744, 2.228486, 0.933328}, std::vector{3, 4, 3, 4, 3, 4, 3, 3}, - std::vector{ - -0.0214884, -0.0352149, -0.9333391, 0.0311292, 0.0165528, - -0.0680055, 0.0005046, -0.0002484, 0.0001904, 0.0001119, - -0.0001277, -0.0001698, 0.0002001, -0.0000646, -0.0035942, - -0.0087501, 0.3391940, 0.3904208, 0.3104795, 0.0558290, - 0.0025633, 0.0000103, 0.0000012, -0.0000070, 0.0000019, - 0.0013296, 0.0058586, 0.3227327, 0.2443064, 0.4775446, - 0.0523989, 0.0007909, -0.0000252, -0.0477543, -0.0680503, - -0.2958660, 0.1358306, 0.1239226, 0.7123916, 0.1465357, - -0.0028644, 0.0017995, 0.0006201, -0.0008343, -0.0007143, - 0.0008217, -0.0002622, 0.0024085, 0.0057996, -0.1491701, - -0.1479511, -0.2619028, 0.1089825, 0.7145623, 0.3564577, - 0.0059664, -0.0030149, 0.0001170, -0.0236554, -0.0340262, - -0.1219242, 0.0778374, 0.1783849, 0.4007809, -0.0176739, - -0.8804742, -0.2863184, 0.0010634, -0.0038571, 0.0006576, - -0.0007022, 0.0002222, -0.0009643, -0.0023296, 0.0510478, - 0.0443389, 0.1097234, -0.0731069, -0.2422726, -0.3924729, - 0.4418484, 0.7611566, 0.0074626, -0.0093144, -0.0135219, - -0.0453106, 0.0308867, 0.0905461, 0.1833170, -0.0893701, - -0.3342446, -0.5835241, -0.4790062, 1.7897552, -0.0569498, - 0.0252259, -0.0060161, 0.0030329, 0.0043603, 0.0147250, - -0.0104084, -0.0296629, -0.0600751, 0.0326458, 0.1099516, - 0.2325300, 0.0354291, -1.0313357, -0.3966628, 1.5611187, - 0.2140588}, + std::vector{0.0013296, 0.0058586, 0.3227327, 0.2443064, + 0.4775446, 0.0523989, 0.0007909, + -0.0000252}, std::vector{5}, std::vector{5})})}, {40, SlaterTypeAtom( @@ -2342,31 +1612,20 @@ static const std::map k99l_cation{ 0.942815}, std::vector{2, 3, 1, 4, 4, 2, 2, 3, 3, 4, 2, 3, 2, 3}, std::vector{ - -0.0249146, -0.0393088, -0.9241489, 0.0346627, 0.0181514, - -0.0755356, 0.0002656, -0.0002278, 0.0002029, 0.0000935, - -0.0001097, -0.0001487, 0.0001551, -0.0000570, -0.0037754, - -0.0089619, 0.3411613, 0.3880556, 0.2958210, 0.0703046, - 0.0030787, -0.0001458, 0.0000138, -0.0000272, 0.0000020, - 0.0024778, 0.0092284, 0.0252233, 0.3525257, 0.1835480, - 0.3667411, 0.1714300, 0.0192532, -0.0004612, 0.0003320, - -0.0000739, -0.0476167, -0.0679106, -0.2936026, 0.1421329, - 0.1466750, 0.6682452, 0.1625641, -0.0035853, 0.0021286, - 0.0005251, -0.0008104, -0.0006983, 0.0006943, -0.0002534, - 0.0025808, 0.0060609, -0.1518465, -0.1461293, -0.2646858, - 0.0954824, 0.7185904, 0.3632938, 0.0057285, -0.0018345, - 0.0001171, -0.0005023, -0.0018692, -0.0039917, -0.0979810, - -0.0437676, -0.1032314, -0.1068578, 0.1772681, 0.4789263, - 0.4839674, 0.0285444, -0.0235945, -0.0340347, -0.1219059, - 0.0791711, 0.1844239, 0.3697017, 0.0167871, -0.9371970, - -0.2392804, -0.0017611, -0.0004017, 0.0023738, -0.0023132, - 0.0008540, -0.0010762, -0.0025367, 0.0530951, 0.0432763, - 0.1174702, -0.0734511, -0.2442064, -0.4256628, 0.3825252, - 0.8412707, 0.0055847, -0.0094099, -0.0136630, -0.0460527, - 0.0319456, 0.0923889, 0.1704706, -0.0781160, -0.4014439, - -0.6471225, -0.0066072, 1.4622462, 0.0251332, -0.0183385, - 0.0047692, 0.0029843, 0.0043363, 0.0144250, -0.0101868, - -0.0307207, -0.0565352, 0.0345710, 0.1265748, 0.2632379, - -0.1537336, -0.7747059, -0.4844275, 1.5531235, 0.1657494}, + -0.0249146, -0.0476167, -0.0235945, -0.0094099, 0.0029843, + -0.0393088, -0.0679106, -0.0340347, -0.0136630, 0.0043363, + -0.9241489, -0.2936026, -0.1219059, -0.0460527, 0.0144250, + 0.0346627, 0.1421329, 0.0791711, 0.0319456, -0.0101868, + 0.0181514, 0.1466750, 0.1844239, 0.0923889, -0.0307207, + -0.0755356, 0.6682452, 0.3697017, 0.1704706, -0.0565352, + 0.0002656, 0.1625641, 0.0167871, -0.0781160, 0.0345710, + -0.0002278, -0.0035853, -0.9371970, -0.4014439, 0.1265748, + 0.0002029, 0.0021286, -0.2392804, -0.6471225, 0.2632379, + 0.0000935, 0.0005251, -0.0017611, -0.0066072, -0.1537336, + -0.0001097, -0.0008104, -0.0004017, 1.4622462, -0.7747059, + -0.0001487, -0.0006983, 0.0023738, 0.0251332, -0.4844275, + 0.0001551, 0.0006943, -0.0023132, -0.0183385, 1.5531235, + -0.0000570, -0.0002534, 0.0008540, 0.0047692, 0.1657494}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -2376,31 +1635,13 @@ static const std::map k99l_cation{ 3.175024, 1.990389, 0.942815}, std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, std::vector{ - -0.0249146, -0.0393088, -0.9241489, 0.0346627, 0.0181514, - -0.0755356, 0.0002656, -0.0002278, 0.0002029, 0.0000935, - -0.0001097, -0.0001487, 0.0001551, -0.0000570, -0.0037754, - -0.0089619, 0.3411613, 0.3880556, 0.2958210, 0.0703046, - 0.0030787, -0.0001458, 0.0000138, -0.0000272, 0.0000020, - 0.0024778, 0.0092284, 0.0252233, 0.3525257, 0.1835480, - 0.3667411, 0.1714300, 0.0192532, -0.0004612, 0.0003320, - -0.0000739, -0.0476167, -0.0679106, -0.2936026, 0.1421329, - 0.1466750, 0.6682452, 0.1625641, -0.0035853, 0.0021286, - 0.0005251, -0.0008104, -0.0006983, 0.0006943, -0.0002534, - 0.0025808, 0.0060609, -0.1518465, -0.1461293, -0.2646858, - 0.0954824, 0.7185904, 0.3632938, 0.0057285, -0.0018345, - 0.0001171, -0.0005023, -0.0018692, -0.0039917, -0.0979810, - -0.0437676, -0.1032314, -0.1068578, 0.1772681, 0.4789263, - 0.4839674, 0.0285444, -0.0235945, -0.0340347, -0.1219059, - 0.0791711, 0.1844239, 0.3697017, 0.0167871, -0.9371970, - -0.2392804, -0.0017611, -0.0004017, 0.0023738, -0.0023132, - 0.0008540, -0.0010762, -0.0025367, 0.0530951, 0.0432763, - 0.1174702, -0.0734511, -0.2442064, -0.4256628, 0.3825252, - 0.8412707, 0.0055847, -0.0094099, -0.0136630, -0.0460527, - 0.0319456, 0.0923889, 0.1704706, -0.0781160, -0.4014439, - -0.6471225, -0.0066072, 1.4622462, 0.0251332, -0.0183385, - 0.0047692, 0.0029843, 0.0043363, 0.0144250, -0.0101868, - -0.0307207, -0.0565352, 0.0345710, 0.1265748, 0.2632379, - -0.1537336, -0.7747059, -0.4844275, 1.5531235, 0.1657494}, + -0.0037754, 0.0025808, -0.0010762, -0.0089619, 0.0060609, + -0.0025367, 0.3411613, -0.1518465, 0.0530951, 0.3880556, + -0.1461293, 0.0432763, 0.2958210, -0.2646858, 0.1174702, + 0.0703046, 0.0954824, -0.0734511, 0.0030787, 0.7185904, + -0.2442064, -0.0001458, 0.3632938, -0.4256628, 0.0000138, + 0.0057285, 0.3825252, -0.0000272, -0.0018345, 0.8412707, + 0.0000020, 0.0001171, 0.0055847}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2409,31 +1650,11 @@ static const std::map k99l_cation{ 2.122982, 1.322001, 0.942815}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, std::vector{ - -0.0249146, -0.0393088, -0.9241489, 0.0346627, 0.0181514, - -0.0755356, 0.0002656, -0.0002278, 0.0002029, 0.0000935, - -0.0001097, -0.0001487, 0.0001551, -0.0000570, -0.0037754, - -0.0089619, 0.3411613, 0.3880556, 0.2958210, 0.0703046, - 0.0030787, -0.0001458, 0.0000138, -0.0000272, 0.0000020, - 0.0024778, 0.0092284, 0.0252233, 0.3525257, 0.1835480, - 0.3667411, 0.1714300, 0.0192532, -0.0004612, 0.0003320, - -0.0000739, -0.0476167, -0.0679106, -0.2936026, 0.1421329, - 0.1466750, 0.6682452, 0.1625641, -0.0035853, 0.0021286, - 0.0005251, -0.0008104, -0.0006983, 0.0006943, -0.0002534, - 0.0025808, 0.0060609, -0.1518465, -0.1461293, -0.2646858, - 0.0954824, 0.7185904, 0.3632938, 0.0057285, -0.0018345, - 0.0001171, -0.0005023, -0.0018692, -0.0039917, -0.0979810, - -0.0437676, -0.1032314, -0.1068578, 0.1772681, 0.4789263, - 0.4839674, 0.0285444, -0.0235945, -0.0340347, -0.1219059, - 0.0791711, 0.1844239, 0.3697017, 0.0167871, -0.9371970, - -0.2392804, -0.0017611, -0.0004017, 0.0023738, -0.0023132, - 0.0008540, -0.0010762, -0.0025367, 0.0530951, 0.0432763, - 0.1174702, -0.0734511, -0.2442064, -0.4256628, 0.3825252, - 0.8412707, 0.0055847, -0.0094099, -0.0136630, -0.0460527, - 0.0319456, 0.0923889, 0.1704706, -0.0781160, -0.4014439, - -0.6471225, -0.0066072, 1.4622462, 0.0251332, -0.0183385, - 0.0047692, 0.0029843, 0.0043363, 0.0144250, -0.0101868, - -0.0307207, -0.0565352, 0.0345710, 0.1265748, 0.2632379, - -0.1537336, -0.7747059, -0.4844275, 1.5531235, 0.1657494}, + 0.0024778, -0.0005023, 0.0092284, -0.0018692, 0.0252233, + -0.0039917, 0.3525257, -0.0979810, 0.1835480, -0.0437676, + 0.3667411, -0.1032314, 0.1714300, -0.1068578, 0.0192532, + 0.1772681, -0.0004612, 0.4789263, 0.0003320, 0.4839674, + -0.0000739, 0.0285444}, std::vector{5, 2}, std::vector{5, 0})})}, {41, SlaterTypeAtom( @@ -2456,28 +1677,17 @@ static const std::map k99l_cation{ 1.040300}, std::vector{2, 3, 1, 3, 3, 4, 4, 3, 4, 1, 3, 3, 3, 2}, std::vector{ - 0.1290034, 0.1178289, 0.6692351, 0.1513710, -0.0030752, - -0.0079037, -0.0065843, -0.0026120, -0.0007804, 0.0247742, - 0.0003054, -0.0001080, 0.0000307, -0.0000025, -0.0037213, - -0.0087380, 0.3438854, 0.3806738, 0.2723413, 0.0969914, - 0.0037839, -0.0003819, 0.0000462, -0.0000594, 0.0000045, - 0.0025565, 0.0098231, 0.0290402, 0.3991230, 0.2007647, - 0.3207356, 0.1514425, 0.0105147, -0.0005552, 0.0003321, - -0.0000832, -0.0704899, -0.0628696, -0.2534954, -0.1021364, - 0.4544683, 0.1296247, -0.0879710, -0.1309517, -0.0027199, - 0.7029101, -0.0004198, 0.0000481, -0.0000444, 0.0000026, - 0.0026759, 0.0062071, -0.1550368, -0.1400630, -0.2628129, - 0.0735162, 0.7184633, 0.3749154, 0.0060668, -0.0011629, - 0.0001696, -0.0005228, -0.0020073, -0.0046669, -0.1137232, - -0.0412890, -0.1067723, -0.0794418, 0.2495784, 0.4717170, - 0.3803110, 0.0671058, 0.0324561, 0.0286478, 0.1100880, - 0.0497600, -0.2405728, -0.1750770, -0.0530059, 1.0722493, - 0.3029841, -0.3657820, 0.0265299, -0.0001361, 0.0008765, - -0.0000137, -0.0011827, -0.0027560, 0.0554267, 0.0397553, - 0.1252819, -0.0705262, -0.2424240, -0.4528530, 0.3691760, - 0.8678025, 0.0062725, -0.0126018, -0.0111344, -0.0423697, - -0.0194048, 0.0928315, 0.0729329, -0.0189565, -0.4519600, - -0.3984411, 0.1444695, 0.0987393, 0.8270712, 0.3623462, + 0.1290034, -0.0704899, 0.0324561, -0.0126018, 0.1178289, + -0.0628696, 0.0286478, -0.0111344, 0.6692351, -0.2534954, + 0.1100880, -0.0423697, 0.1513710, -0.1021364, 0.0497600, + -0.0194048, -0.0030752, 0.4544683, -0.2405728, 0.0928315, + -0.0079037, 0.1296247, -0.1750770, 0.0729329, -0.0065843, + -0.0879710, -0.0530059, -0.0189565, -0.0026120, -0.1309517, + 1.0722493, -0.4519600, -0.0007804, -0.0027199, 0.3029841, + -0.3984411, 0.0247742, 0.7029101, -0.3657820, 0.1444695, + 0.0003054, -0.0004198, 0.0265299, 0.0987393, -0.0001080, + 0.0000481, -0.0001361, 0.8270712, 0.0000307, -0.0000444, + 0.0008765, 0.3623462, -0.0000025, 0.0000026, -0.0000137, 0.0013187}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2487,29 +1697,13 @@ static const std::map k99l_cation{ 3.457967, 2.063821, 1.040300}, std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, std::vector{ - 0.1290034, 0.1178289, 0.6692351, 0.1513710, -0.0030752, - -0.0079037, -0.0065843, -0.0026120, -0.0007804, 0.0247742, - 0.0003054, -0.0001080, 0.0000307, -0.0000025, -0.0037213, - -0.0087380, 0.3438854, 0.3806738, 0.2723413, 0.0969914, - 0.0037839, -0.0003819, 0.0000462, -0.0000594, 0.0000045, - 0.0025565, 0.0098231, 0.0290402, 0.3991230, 0.2007647, - 0.3207356, 0.1514425, 0.0105147, -0.0005552, 0.0003321, - -0.0000832, -0.0704899, -0.0628696, -0.2534954, -0.1021364, - 0.4544683, 0.1296247, -0.0879710, -0.1309517, -0.0027199, - 0.7029101, -0.0004198, 0.0000481, -0.0000444, 0.0000026, - 0.0026759, 0.0062071, -0.1550368, -0.1400630, -0.2628129, - 0.0735162, 0.7184633, 0.3749154, 0.0060668, -0.0011629, - 0.0001696, -0.0005228, -0.0020073, -0.0046669, -0.1137232, - -0.0412890, -0.1067723, -0.0794418, 0.2495784, 0.4717170, - 0.3803110, 0.0671058, 0.0324561, 0.0286478, 0.1100880, - 0.0497600, -0.2405728, -0.1750770, -0.0530059, 1.0722493, - 0.3029841, -0.3657820, 0.0265299, -0.0001361, 0.0008765, - -0.0000137, -0.0011827, -0.0027560, 0.0554267, 0.0397553, - 0.1252819, -0.0705262, -0.2424240, -0.4528530, 0.3691760, - 0.8678025, 0.0062725, -0.0126018, -0.0111344, -0.0423697, - -0.0194048, 0.0928315, 0.0729329, -0.0189565, -0.4519600, - -0.3984411, 0.1444695, 0.0987393, 0.8270712, 0.3623462, - 0.0013187}, + -0.0037213, 0.0026759, -0.0011827, -0.0087380, 0.0062071, + -0.0027560, 0.3438854, -0.1550368, 0.0554267, 0.3806738, + -0.1400630, 0.0397553, 0.2723413, -0.2628129, 0.1252819, + 0.0969914, 0.0735162, -0.0705262, 0.0037839, 0.7184633, + -0.2424240, -0.0003819, 0.3749154, -0.4528530, 0.0000462, + 0.0060668, 0.3691760, -0.0000594, -0.0011629, 0.8678025, + 0.0000045, 0.0001696, 0.0062725}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2518,29 +1712,11 @@ static const std::map k99l_cation{ 2.075086, 1.323833, 1.040300}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, std::vector{ - 0.1290034, 0.1178289, 0.6692351, 0.1513710, -0.0030752, - -0.0079037, -0.0065843, -0.0026120, -0.0007804, 0.0247742, - 0.0003054, -0.0001080, 0.0000307, -0.0000025, -0.0037213, - -0.0087380, 0.3438854, 0.3806738, 0.2723413, 0.0969914, - 0.0037839, -0.0003819, 0.0000462, -0.0000594, 0.0000045, - 0.0025565, 0.0098231, 0.0290402, 0.3991230, 0.2007647, - 0.3207356, 0.1514425, 0.0105147, -0.0005552, 0.0003321, - -0.0000832, -0.0704899, -0.0628696, -0.2534954, -0.1021364, - 0.4544683, 0.1296247, -0.0879710, -0.1309517, -0.0027199, - 0.7029101, -0.0004198, 0.0000481, -0.0000444, 0.0000026, - 0.0026759, 0.0062071, -0.1550368, -0.1400630, -0.2628129, - 0.0735162, 0.7184633, 0.3749154, 0.0060668, -0.0011629, - 0.0001696, -0.0005228, -0.0020073, -0.0046669, -0.1137232, - -0.0412890, -0.1067723, -0.0794418, 0.2495784, 0.4717170, - 0.3803110, 0.0671058, 0.0324561, 0.0286478, 0.1100880, - 0.0497600, -0.2405728, -0.1750770, -0.0530059, 1.0722493, - 0.3029841, -0.3657820, 0.0265299, -0.0001361, 0.0008765, - -0.0000137, -0.0011827, -0.0027560, 0.0554267, 0.0397553, - 0.1252819, -0.0705262, -0.2424240, -0.4528530, 0.3691760, - 0.8678025, 0.0062725, -0.0126018, -0.0111344, -0.0423697, - -0.0194048, 0.0928315, 0.0729329, -0.0189565, -0.4519600, - -0.3984411, 0.1444695, 0.0987393, 0.8270712, 0.3623462, - 0.0013187}, + 0.0025565, -0.0005228, 0.0098231, -0.0020073, 0.0290402, + -0.0046669, 0.3991230, -0.1137232, 0.2007647, -0.0412890, + 0.3207356, -0.1067723, 0.1514425, -0.0794418, 0.0105147, + 0.2495784, -0.0005552, 0.4717170, 0.0003321, 0.3803110, + -0.0000832, 0.0671058}, std::vector{5, 4}, std::vector{5, 0})})}, {42, SlaterTypeAtom( @@ -2562,28 +1738,17 @@ static const std::map k99l_cation{ 1.104770}, std::vector{2, 3, 1, 3, 3, 4, 2, 3, 3, 4, 3, 3, 3, 2}, std::vector{ - 0.2428114, 0.1669316, 0.5297067, 0.1580516, 0.0079361, - -0.0002918, -0.0000888, 0.0002968, 0.0010566, 0.0015077, - -0.0027904, 0.0000216, -0.0000066, 0.0000007, -0.0032884, - -0.0078800, 0.3463326, 0.3724033, 0.2227741, 0.1494521, - 0.0052286, -0.0009241, 0.0001639, -0.0001437, 0.0000154, - 0.0023119, 0.0090703, 0.0251736, 0.3791761, 0.2660570, - 0.3089784, 0.1226452, 0.0084224, -0.0003599, 0.0001642, - -0.0000602, 0.1075843, 0.0734835, 0.1689908, 0.1128272, - 0.0092148, -0.0919812, -1.0075960, -0.0382176, -0.0127073, - -0.0368389, 0.0632866, -0.0000940, 0.0000671, -0.0000048, - 0.0025950, 0.0061310, -0.1583131, -0.1291347, -0.2498777, - 0.0363409, 0.7165948, 0.3887461, 0.0067935, -0.0012075, - 0.0001964, -0.0004590, -0.0017933, -0.0031474, -0.1168373, - -0.0629910, -0.1175010, -0.0716590, 0.2787089, 0.4872541, - 0.3562264, 0.0533408, 0.0559522, 0.0381921, 0.0711541, - 0.0697926, 0.0972063, 0.0153991, -0.7804026, 0.0482299, - 0.1961093, -0.6079659, 1.5213946, 0.0036936, 0.0003928, - 0.0000160, -0.0012358, -0.0029311, 0.0582957, 0.0330569, - 0.1324464, -0.0622980, -0.2454491, -0.4794905, 0.3803921, - 0.8696801, 0.0067032, -0.0232348, -0.0158374, -0.0277235, - -0.0302564, -0.0516256, -0.0158612, 0.3519734, -0.1126817, - -1.0471199, -0.8304720, 1.1652563, 0.8502204, 0.3948471, + 0.2428114, 0.1075843, 0.0559522, -0.0232348, 0.1669316, + 0.0734835, 0.0381921, -0.0158374, 0.5297067, 0.1689908, + 0.0711541, -0.0277235, 0.1580516, 0.1128272, 0.0697926, + -0.0302564, 0.0079361, 0.0092148, 0.0972063, -0.0516256, + -0.0002918, -0.0919812, 0.0153991, -0.0158612, -0.0000888, + -1.0075960, -0.7804026, 0.3519734, 0.0002968, -0.0382176, + 0.0482299, -0.1126817, 0.0010566, -0.0127073, 0.1961093, + -1.0471199, 0.0015077, -0.0368389, -0.6079659, -0.8304720, + -0.0027904, 0.0632866, 1.5213946, 1.1652563, 0.0000216, + -0.0000940, 0.0036936, 0.8502204, -0.0000066, 0.0000671, + 0.0003928, 0.3948471, 0.0000007, -0.0000048, 0.0000160, 0.0015481}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2593,29 +1758,13 @@ static const std::map k99l_cation{ 3.663438, 2.173314, 1.104770}, std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, std::vector{ - 0.2428114, 0.1669316, 0.5297067, 0.1580516, 0.0079361, - -0.0002918, -0.0000888, 0.0002968, 0.0010566, 0.0015077, - -0.0027904, 0.0000216, -0.0000066, 0.0000007, -0.0032884, - -0.0078800, 0.3463326, 0.3724033, 0.2227741, 0.1494521, - 0.0052286, -0.0009241, 0.0001639, -0.0001437, 0.0000154, - 0.0023119, 0.0090703, 0.0251736, 0.3791761, 0.2660570, - 0.3089784, 0.1226452, 0.0084224, -0.0003599, 0.0001642, - -0.0000602, 0.1075843, 0.0734835, 0.1689908, 0.1128272, - 0.0092148, -0.0919812, -1.0075960, -0.0382176, -0.0127073, - -0.0368389, 0.0632866, -0.0000940, 0.0000671, -0.0000048, - 0.0025950, 0.0061310, -0.1583131, -0.1291347, -0.2498777, - 0.0363409, 0.7165948, 0.3887461, 0.0067935, -0.0012075, - 0.0001964, -0.0004590, -0.0017933, -0.0031474, -0.1168373, - -0.0629910, -0.1175010, -0.0716590, 0.2787089, 0.4872541, - 0.3562264, 0.0533408, 0.0559522, 0.0381921, 0.0711541, - 0.0697926, 0.0972063, 0.0153991, -0.7804026, 0.0482299, - 0.1961093, -0.6079659, 1.5213946, 0.0036936, 0.0003928, - 0.0000160, -0.0012358, -0.0029311, 0.0582957, 0.0330569, - 0.1324464, -0.0622980, -0.2454491, -0.4794905, 0.3803921, - 0.8696801, 0.0067032, -0.0232348, -0.0158374, -0.0277235, - -0.0302564, -0.0516256, -0.0158612, 0.3519734, -0.1126817, - -1.0471199, -0.8304720, 1.1652563, 0.8502204, 0.3948471, - 0.0015481}, + -0.0032884, 0.0025950, -0.0012358, -0.0078800, 0.0061310, + -0.0029311, 0.3463326, -0.1583131, 0.0582957, 0.3724033, + -0.1291347, 0.0330569, 0.2227741, -0.2498777, 0.1324464, + 0.1494521, 0.0363409, -0.0622980, 0.0052286, 0.7165948, + -0.2454491, -0.0009241, 0.3887461, -0.4794905, 0.0001639, + 0.0067935, 0.3803921, -0.0001437, -0.0012075, 0.8696801, + 0.0000154, 0.0001964, 0.0067032}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2624,29 +1773,11 @@ static const std::map k99l_cation{ 2.200444, 1.415655, 1.104770}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, std::vector{ - 0.2428114, 0.1669316, 0.5297067, 0.1580516, 0.0079361, - -0.0002918, -0.0000888, 0.0002968, 0.0010566, 0.0015077, - -0.0027904, 0.0000216, -0.0000066, 0.0000007, -0.0032884, - -0.0078800, 0.3463326, 0.3724033, 0.2227741, 0.1494521, - 0.0052286, -0.0009241, 0.0001639, -0.0001437, 0.0000154, - 0.0023119, 0.0090703, 0.0251736, 0.3791761, 0.2660570, - 0.3089784, 0.1226452, 0.0084224, -0.0003599, 0.0001642, - -0.0000602, 0.1075843, 0.0734835, 0.1689908, 0.1128272, - 0.0092148, -0.0919812, -1.0075960, -0.0382176, -0.0127073, - -0.0368389, 0.0632866, -0.0000940, 0.0000671, -0.0000048, - 0.0025950, 0.0061310, -0.1583131, -0.1291347, -0.2498777, - 0.0363409, 0.7165948, 0.3887461, 0.0067935, -0.0012075, - 0.0001964, -0.0004590, -0.0017933, -0.0031474, -0.1168373, - -0.0629910, -0.1175010, -0.0716590, 0.2787089, 0.4872541, - 0.3562264, 0.0533408, 0.0559522, 0.0381921, 0.0711541, - 0.0697926, 0.0972063, 0.0153991, -0.7804026, 0.0482299, - 0.1961093, -0.6079659, 1.5213946, 0.0036936, 0.0003928, - 0.0000160, -0.0012358, -0.0029311, 0.0582957, 0.0330569, - 0.1324464, -0.0622980, -0.2454491, -0.4794905, 0.3803921, - 0.8696801, 0.0067032, -0.0232348, -0.0158374, -0.0277235, - -0.0302564, -0.0516256, -0.0158612, 0.3519734, -0.1126817, - -1.0471199, -0.8304720, 1.1652563, 0.8502204, 0.3948471, - 0.0015481}, + 0.0023119, -0.0004590, 0.0090703, -0.0017933, 0.0251736, + -0.0031474, 0.3791761, -0.1168373, 0.2660570, -0.0629910, + 0.3089784, -0.1175010, 0.1226452, -0.0716590, 0.0084224, + 0.2787089, -0.0003599, 0.4872541, 0.0001642, 0.3562264, + -0.0000602, 0.0533408}, std::vector{5, 5}, std::vector{5, 0})})}, {43, SlaterTypeAtom( @@ -2669,31 +1800,20 @@ static const std::map k99l_cation{ 1.009785}, std::vector{2, 3, 1, 4, 4, 2, 2, 3, 3, 4, 2, 3, 2, 3}, std::vector{ - 0.0236719, 0.0362553, 0.9264112, -0.0307091, -0.0117065, - 0.0691396, -0.0016270, 0.0004401, -0.0003527, -0.0001386, - 0.0001768, 0.0000923, -0.0000792, 0.0000334, -0.0040050, - -0.0091336, 0.3484572, 0.3512090, 0.1627990, 0.2293541, - 0.0059663, -0.0010867, 0.0001524, -0.0001351, 0.0000102, - 0.0021140, 0.0084309, 0.0224561, 0.3910834, 0.2796358, - 0.2781394, 0.1264591, 0.0094279, -0.0002445, 0.0000699, - -0.0000092, -0.0483387, -0.0668604, -0.2961286, 0.1372237, - 0.1717360, 0.4551932, 0.3565580, -0.0011032, 0.0016908, - 0.0005443, -0.0008705, -0.0002815, 0.0002209, -0.0000989, - 0.0032859, 0.0073964, -0.1625861, -0.0962222, -0.2176192, - -0.0440209, 0.7081094, 0.4107727, 0.0073977, -0.0016141, - 0.0001247, -0.0004487, -0.0017880, -0.0027313, -0.1324984, - -0.0728155, -0.1238812, -0.0826318, 0.2762275, 0.5334157, - 0.3622873, 0.0072198, 0.0236122, 0.0331445, 0.1255338, - -0.0679702, -0.1497605, -0.1821582, -0.2921268, 0.9120836, - 0.3013310, -0.0025622, 0.0082201, 0.0004739, -0.0003649, - 0.0001441, -0.0016951, -0.0038277, 0.0626702, 0.0112120, - 0.1316264, -0.0287739, -0.2503335, -0.5074785, 0.4202982, - 0.8439390, 0.0045077, -0.0102169, -0.0145461, -0.0501783, - 0.0287014, 0.0880150, 0.1139048, 0.0238320, -0.3681955, - -0.7526050, -0.1628207, 1.6233489, 0.0052523, -0.0055635, - -0.0001872, 0.0032264, 0.0045900, 0.0155741, -0.0091541, - -0.0293672, -0.0391077, 0.0022333, 0.1114915, 0.2950714, - -0.0070789, -0.7981527, -0.3499030, 1.4187924, 0.0752041}, + 0.0236719, -0.0483387, 0.0236122, -0.0102169, 0.0032264, + 0.0362553, -0.0668604, 0.0331445, -0.0145461, 0.0045900, + 0.9264112, -0.2961286, 0.1255338, -0.0501783, 0.0155741, + -0.0307091, 0.1372237, -0.0679702, 0.0287014, -0.0091541, + -0.0117065, 0.1717360, -0.1497605, 0.0880150, -0.0293672, + 0.0691396, 0.4551932, -0.1821582, 0.1139048, -0.0391077, + -0.0016270, 0.3565580, -0.2921268, 0.0238320, 0.0022333, + 0.0004401, -0.0011032, 0.9120836, -0.3681955, 0.1114915, + -0.0003527, 0.0016908, 0.3013310, -0.7526050, 0.2950714, + -0.0001386, 0.0005443, -0.0025622, -0.1628207, -0.0070789, + 0.0001768, -0.0008705, 0.0082201, 1.6233489, -0.7981527, + 0.0000923, -0.0002815, 0.0004739, 0.0052523, -0.3499030, + -0.0000792, 0.0002209, -0.0003649, -0.0055635, 1.4187924, + 0.0000334, -0.0000989, 0.0001441, -0.0001872, 0.0752041}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -2703,31 +1823,13 @@ static const std::map k99l_cation{ 3.784492, 2.316428, 1.009785}, std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, std::vector{ - 0.0236719, 0.0362553, 0.9264112, -0.0307091, -0.0117065, - 0.0691396, -0.0016270, 0.0004401, -0.0003527, -0.0001386, - 0.0001768, 0.0000923, -0.0000792, 0.0000334, -0.0040050, - -0.0091336, 0.3484572, 0.3512090, 0.1627990, 0.2293541, - 0.0059663, -0.0010867, 0.0001524, -0.0001351, 0.0000102, - 0.0021140, 0.0084309, 0.0224561, 0.3910834, 0.2796358, - 0.2781394, 0.1264591, 0.0094279, -0.0002445, 0.0000699, - -0.0000092, -0.0483387, -0.0668604, -0.2961286, 0.1372237, - 0.1717360, 0.4551932, 0.3565580, -0.0011032, 0.0016908, - 0.0005443, -0.0008705, -0.0002815, 0.0002209, -0.0000989, - 0.0032859, 0.0073964, -0.1625861, -0.0962222, -0.2176192, - -0.0440209, 0.7081094, 0.4107727, 0.0073977, -0.0016141, - 0.0001247, -0.0004487, -0.0017880, -0.0027313, -0.1324984, - -0.0728155, -0.1238812, -0.0826318, 0.2762275, 0.5334157, - 0.3622873, 0.0072198, 0.0236122, 0.0331445, 0.1255338, - -0.0679702, -0.1497605, -0.1821582, -0.2921268, 0.9120836, - 0.3013310, -0.0025622, 0.0082201, 0.0004739, -0.0003649, - 0.0001441, -0.0016951, -0.0038277, 0.0626702, 0.0112120, - 0.1316264, -0.0287739, -0.2503335, -0.5074785, 0.4202982, - 0.8439390, 0.0045077, -0.0102169, -0.0145461, -0.0501783, - 0.0287014, 0.0880150, 0.1139048, 0.0238320, -0.3681955, - -0.7526050, -0.1628207, 1.6233489, 0.0052523, -0.0055635, - -0.0001872, 0.0032264, 0.0045900, 0.0155741, -0.0091541, - -0.0293672, -0.0391077, 0.0022333, 0.1114915, 0.2950714, - -0.0070789, -0.7981527, -0.3499030, 1.4187924, 0.0752041}, + -0.0040050, 0.0032859, -0.0016951, -0.0091336, 0.0073964, + -0.0038277, 0.3484572, -0.1625861, 0.0626702, 0.3512090, + -0.0962222, 0.0112120, 0.1627990, -0.2176192, 0.1316264, + 0.2293541, -0.0440209, -0.0287739, 0.0059663, 0.7081094, + -0.2503335, -0.0010867, 0.4107727, -0.5074785, 0.0001524, + 0.0073977, 0.4202982, -0.0001351, -0.0016141, 0.8439390, + 0.0000102, 0.0001247, 0.0045077}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2736,31 +1838,11 @@ static const std::map k99l_cation{ 2.437104, 1.563023, 1.009785}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, std::vector{ - 0.0236719, 0.0362553, 0.9264112, -0.0307091, -0.0117065, - 0.0691396, -0.0016270, 0.0004401, -0.0003527, -0.0001386, - 0.0001768, 0.0000923, -0.0000792, 0.0000334, -0.0040050, - -0.0091336, 0.3484572, 0.3512090, 0.1627990, 0.2293541, - 0.0059663, -0.0010867, 0.0001524, -0.0001351, 0.0000102, - 0.0021140, 0.0084309, 0.0224561, 0.3910834, 0.2796358, - 0.2781394, 0.1264591, 0.0094279, -0.0002445, 0.0000699, - -0.0000092, -0.0483387, -0.0668604, -0.2961286, 0.1372237, - 0.1717360, 0.4551932, 0.3565580, -0.0011032, 0.0016908, - 0.0005443, -0.0008705, -0.0002815, 0.0002209, -0.0000989, - 0.0032859, 0.0073964, -0.1625861, -0.0962222, -0.2176192, - -0.0440209, 0.7081094, 0.4107727, 0.0073977, -0.0016141, - 0.0001247, -0.0004487, -0.0017880, -0.0027313, -0.1324984, - -0.0728155, -0.1238812, -0.0826318, 0.2762275, 0.5334157, - 0.3622873, 0.0072198, 0.0236122, 0.0331445, 0.1255338, - -0.0679702, -0.1497605, -0.1821582, -0.2921268, 0.9120836, - 0.3013310, -0.0025622, 0.0082201, 0.0004739, -0.0003649, - 0.0001441, -0.0016951, -0.0038277, 0.0626702, 0.0112120, - 0.1316264, -0.0287739, -0.2503335, -0.5074785, 0.4202982, - 0.8439390, 0.0045077, -0.0102169, -0.0145461, -0.0501783, - 0.0287014, 0.0880150, 0.1139048, 0.0238320, -0.3681955, - -0.7526050, -0.1628207, 1.6233489, 0.0052523, -0.0055635, - -0.0001872, 0.0032264, 0.0045900, 0.0155741, -0.0091541, - -0.0293672, -0.0391077, 0.0022333, 0.1114915, 0.2950714, - -0.0070789, -0.7981527, -0.3499030, 1.4187924, 0.0752041}, + 0.0021140, -0.0004487, 0.0084309, -0.0017880, 0.0224561, + -0.0027313, 0.3910834, -0.1324984, 0.2796358, -0.0728155, + 0.2781394, -0.1238812, 0.1264591, -0.0826318, 0.0094279, + 0.2762275, -0.0002445, 0.5334157, 0.0000699, 0.3622873, + -0.0000092, 0.0072198}, std::vector{5, 5}, std::vector{5, 0})})}, {44, SlaterTypeAtom( @@ -2780,28 +1862,17 @@ static const std::map k99l_cation{ 2.734310, 1.167416}, std::vector{2, 3, 1, 3, 3, 4, 2, 4, 3, 4, 3, 3, 2, 2}, std::vector{ - 0.1791679, 0.1480122, 0.6392339, 0.0968192, -0.1003045, - -0.0723659, 0.1736176, -0.0118142, 0.0115280, -0.0048459, - 0.0006163, -0.0000265, 0.0000143, -0.0000006, -0.0045575, - -0.0099379, 0.3326425, 0.2991799, 0.2394590, 0.2232088, - 0.0058703, -0.0011210, 0.0001290, -0.0001297, 0.0000105, - 0.0024453, 0.0091216, 0.0274107, 0.4012721, 0.2630635, - 0.2932569, 0.1116493, 0.0059421, 0.0003510, 0.0001443, - 0.0000460, 0.1232829, 0.1019294, 0.2047137, 0.1686445, - 0.2730322, 0.1754813, -1.6089906, -0.0191037, -0.0050933, - 0.0008659, -0.0001650, 0.0001837, -0.0000222, 0.0000029, - 0.0036738, 0.0079666, -0.1570746, -0.0846934, -0.2252312, - -0.0648898, 0.7031403, 0.4205376, 0.0084384, -0.0013621, - 0.0002325, -0.0005226, -0.0019431, -0.0039495, -0.1363980, - -0.0608944, -0.1420706, -0.0548364, 0.3354492, 0.4785517, - 0.3262991, 0.0456467, 0.0542101, 0.0446273, 0.0872987, - 0.0775141, 0.0836706, -0.0487716, -0.7274971, -0.0568524, - 0.5378679, 0.2447690, 0.4602255, 0.0056119, 0.0002202, - 0.0000512, -0.0019418, -0.0042299, 0.0615651, 0.0103489, - 0.1271941, -0.0160576, -0.2431654, -0.5306555, 0.4079783, - 0.8641498, 0.0068259, -0.0206093, -0.0170118, -0.0350962, - -0.0283774, -0.0232034, 0.0207137, 0.2561544, -0.0968665, - 0.0446249, -0.2330848, -0.6621862, 0.5327631, 0.8273787, + 0.1791679, 0.1232829, 0.0542101, -0.0206093, 0.1480122, + 0.1019294, 0.0446273, -0.0170118, 0.6392339, 0.2047137, + 0.0872987, -0.0350962, 0.0968192, 0.1686445, 0.0775141, + -0.0283774, -0.1003045, 0.2730322, 0.0836706, -0.0232034, + -0.0723659, 0.1754813, -0.0487716, 0.0207137, 0.1736176, + -1.6089906, -0.7274971, 0.2561544, -0.0118142, -0.0191037, + -0.0568524, -0.0968665, 0.0115280, -0.0050933, 0.5378679, + 0.0446249, -0.0048459, 0.0008659, 0.2447690, -0.2330848, + 0.0006163, -0.0001650, 0.4602255, -0.6621862, -0.0000265, + 0.0001837, 0.0056119, 0.5327631, 0.0000143, -0.0000222, + 0.0002202, 0.8273787, -0.0000006, 0.0000029, 0.0000512, 0.0014500}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2811,29 +1882,13 @@ static const std::map k99l_cation{ 4.046388, 2.387330, 1.167416}, std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, std::vector{ - 0.1791679, 0.1480122, 0.6392339, 0.0968192, -0.1003045, - -0.0723659, 0.1736176, -0.0118142, 0.0115280, -0.0048459, - 0.0006163, -0.0000265, 0.0000143, -0.0000006, -0.0045575, - -0.0099379, 0.3326425, 0.2991799, 0.2394590, 0.2232088, - 0.0058703, -0.0011210, 0.0001290, -0.0001297, 0.0000105, - 0.0024453, 0.0091216, 0.0274107, 0.4012721, 0.2630635, - 0.2932569, 0.1116493, 0.0059421, 0.0003510, 0.0001443, - 0.0000460, 0.1232829, 0.1019294, 0.2047137, 0.1686445, - 0.2730322, 0.1754813, -1.6089906, -0.0191037, -0.0050933, - 0.0008659, -0.0001650, 0.0001837, -0.0000222, 0.0000029, - 0.0036738, 0.0079666, -0.1570746, -0.0846934, -0.2252312, - -0.0648898, 0.7031403, 0.4205376, 0.0084384, -0.0013621, - 0.0002325, -0.0005226, -0.0019431, -0.0039495, -0.1363980, - -0.0608944, -0.1420706, -0.0548364, 0.3354492, 0.4785517, - 0.3262991, 0.0456467, 0.0542101, 0.0446273, 0.0872987, - 0.0775141, 0.0836706, -0.0487716, -0.7274971, -0.0568524, - 0.5378679, 0.2447690, 0.4602255, 0.0056119, 0.0002202, - 0.0000512, -0.0019418, -0.0042299, 0.0615651, 0.0103489, - 0.1271941, -0.0160576, -0.2431654, -0.5306555, 0.4079783, - 0.8641498, 0.0068259, -0.0206093, -0.0170118, -0.0350962, - -0.0283774, -0.0232034, 0.0207137, 0.2561544, -0.0968665, - 0.0446249, -0.2330848, -0.6621862, 0.5327631, 0.8273787, - 0.0014500}, + -0.0045575, 0.0036738, -0.0019418, -0.0099379, 0.0079666, + -0.0042299, 0.3326425, -0.1570746, 0.0615651, 0.2991799, + -0.0846934, 0.0103489, 0.2394590, -0.2252312, 0.1271941, + 0.2232088, -0.0648898, -0.0160576, 0.0058703, 0.7031403, + -0.2431654, -0.0011210, 0.4205376, -0.5306555, 0.0001290, + 0.0084384, 0.4079783, -0.0001297, -0.0013621, 0.8641498, + 0.0000105, 0.0002325, 0.0068259}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2842,29 +1897,11 @@ static const std::map k99l_cation{ 2.413988, 1.540748, 1.167416}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, std::vector{ - 0.1791679, 0.1480122, 0.6392339, 0.0968192, -0.1003045, - -0.0723659, 0.1736176, -0.0118142, 0.0115280, -0.0048459, - 0.0006163, -0.0000265, 0.0000143, -0.0000006, -0.0045575, - -0.0099379, 0.3326425, 0.2991799, 0.2394590, 0.2232088, - 0.0058703, -0.0011210, 0.0001290, -0.0001297, 0.0000105, - 0.0024453, 0.0091216, 0.0274107, 0.4012721, 0.2630635, - 0.2932569, 0.1116493, 0.0059421, 0.0003510, 0.0001443, - 0.0000460, 0.1232829, 0.1019294, 0.2047137, 0.1686445, - 0.2730322, 0.1754813, -1.6089906, -0.0191037, -0.0050933, - 0.0008659, -0.0001650, 0.0001837, -0.0000222, 0.0000029, - 0.0036738, 0.0079666, -0.1570746, -0.0846934, -0.2252312, - -0.0648898, 0.7031403, 0.4205376, 0.0084384, -0.0013621, - 0.0002325, -0.0005226, -0.0019431, -0.0039495, -0.1363980, - -0.0608944, -0.1420706, -0.0548364, 0.3354492, 0.4785517, - 0.3262991, 0.0456467, 0.0542101, 0.0446273, 0.0872987, - 0.0775141, 0.0836706, -0.0487716, -0.7274971, -0.0568524, - 0.5378679, 0.2447690, 0.4602255, 0.0056119, 0.0002202, - 0.0000512, -0.0019418, -0.0042299, 0.0615651, 0.0103489, - 0.1271941, -0.0160576, -0.2431654, -0.5306555, 0.4079783, - 0.8641498, 0.0068259, -0.0206093, -0.0170118, -0.0350962, - -0.0283774, -0.0232034, 0.0207137, 0.2561544, -0.0968665, - 0.0446249, -0.2330848, -0.6621862, 0.5327631, 0.8273787, - 0.0014500}, + 0.0024453, -0.0005226, 0.0091216, -0.0019431, 0.0274107, + -0.0039495, 0.4012721, -0.1363980, 0.2630635, -0.0608944, + 0.2932569, -0.1420706, 0.1116493, -0.0548364, 0.0059421, + 0.3354492, 0.0003510, 0.4785517, 0.0001443, 0.3262991, + 0.0000460, 0.0456467}, std::vector{5, 5}, std::vector{5, 2})})}, {45, SlaterTypeAtom( @@ -2884,28 +1921,17 @@ static const std::map k99l_cation{ 3.009481, 1.204957}, std::vector{2, 3, 1, 4, 2, 2, 3, 3, 3, 3, 4, 3, 3, 2}, std::vector{ - 0.1071012, 0.1086305, 0.6578003, -0.0853189, 0.4541279, - -0.2336741, 0.0498724, -0.0012238, 0.0000119, -0.0000255, - 0.0000114, 0.0000037, -0.0000007, 0.0000001, -0.0046486, - -0.0101311, 0.3298160, 0.2440335, 0.2846288, 0.2367650, - 0.0049117, -0.0006557, -0.0000520, -0.0000224, -0.0000047, - 0.0027216, 0.0101854, 0.0352336, 0.4024365, 0.2370888, - 0.3083209, 0.1108499, 0.0045969, 0.0007399, 0.0000766, - 0.0001085, -0.0449481, -0.0449612, -0.2110404, 0.0640321, - -0.0045013, -0.0130796, 0.6072363, 0.3892791, 0.0104256, - -0.0065134, 0.0026522, -0.0003493, 0.0000600, -0.0000057, - 0.0037822, 0.0081678, -0.1572347, -0.0585198, -0.2344154, - -0.0921999, 0.7075393, 0.4221176, 0.0088603, -0.0011526, - 0.0002251, -0.0005770, -0.0021640, -0.0051951, -0.1456529, - -0.0459645, -0.1634305, -0.0402472, 0.3670030, 0.4704867, - 0.3057563, 0.0377505, 0.0209247, 0.0207145, 0.0905210, - -0.0372273, -0.2116931, 0.3338979, -0.4445570, -0.3220519, - 1.0094401, 0.2256024, -0.0193837, 0.0028580, 0.0005811, - 0.0000010, -0.0020453, -0.0044258, 0.0627652, -0.0003663, - 0.1288607, -0.0002297, -0.2478958, -0.5507291, 0.4114183, - 0.8739274, 0.0069339, -0.0092449, -0.0089484, -0.0368527, - 0.0202779, 0.1937841, -0.3027790, 0.2620081, 0.1230201, - -0.2871978, -0.8202565, 0.3925951, 0.8845411, 0.3109005, + 0.1071012, -0.0449481, 0.0209247, -0.0092449, 0.1086305, + -0.0449612, 0.0207145, -0.0089484, 0.6578003, -0.2110404, + 0.0905210, -0.0368527, -0.0853189, 0.0640321, -0.0372273, + 0.0202779, 0.4541279, -0.0045013, -0.2116931, 0.1937841, + -0.2336741, -0.0130796, 0.3338979, -0.3027790, 0.0498724, + 0.6072363, -0.4445570, 0.2620081, -0.0012238, 0.3892791, + -0.3220519, 0.1230201, 0.0000119, 0.0104256, 1.0094401, + -0.2871978, -0.0000255, -0.0065134, 0.2256024, -0.8202565, + 0.0000114, 0.0026522, -0.0193837, 0.3925951, 0.0000037, + -0.0003493, 0.0028580, 0.8845411, -0.0000007, 0.0000600, + 0.0005811, 0.3109005, 0.0000001, -0.0000057, 0.0000010, 0.0011770}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2915,29 +1941,13 @@ static const std::map k99l_cation{ 4.257851, 2.495199, 1.204957}, std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, std::vector{ - 0.1071012, 0.1086305, 0.6578003, -0.0853189, 0.4541279, - -0.2336741, 0.0498724, -0.0012238, 0.0000119, -0.0000255, - 0.0000114, 0.0000037, -0.0000007, 0.0000001, -0.0046486, - -0.0101311, 0.3298160, 0.2440335, 0.2846288, 0.2367650, - 0.0049117, -0.0006557, -0.0000520, -0.0000224, -0.0000047, - 0.0027216, 0.0101854, 0.0352336, 0.4024365, 0.2370888, - 0.3083209, 0.1108499, 0.0045969, 0.0007399, 0.0000766, - 0.0001085, -0.0449481, -0.0449612, -0.2110404, 0.0640321, - -0.0045013, -0.0130796, 0.6072363, 0.3892791, 0.0104256, - -0.0065134, 0.0026522, -0.0003493, 0.0000600, -0.0000057, - 0.0037822, 0.0081678, -0.1572347, -0.0585198, -0.2344154, - -0.0921999, 0.7075393, 0.4221176, 0.0088603, -0.0011526, - 0.0002251, -0.0005770, -0.0021640, -0.0051951, -0.1456529, - -0.0459645, -0.1634305, -0.0402472, 0.3670030, 0.4704867, - 0.3057563, 0.0377505, 0.0209247, 0.0207145, 0.0905210, - -0.0372273, -0.2116931, 0.3338979, -0.4445570, -0.3220519, - 1.0094401, 0.2256024, -0.0193837, 0.0028580, 0.0005811, - 0.0000010, -0.0020453, -0.0044258, 0.0627652, -0.0003663, - 0.1288607, -0.0002297, -0.2478958, -0.5507291, 0.4114183, - 0.8739274, 0.0069339, -0.0092449, -0.0089484, -0.0368527, - 0.0202779, 0.1937841, -0.3027790, 0.2620081, 0.1230201, - -0.2871978, -0.8202565, 0.3925951, 0.8845411, 0.3109005, - 0.0011770}, + -0.0046486, 0.0037822, -0.0020453, -0.0101311, 0.0081678, + -0.0044258, 0.3298160, -0.1572347, 0.0627652, 0.2440335, + -0.0585198, -0.0003663, 0.2846288, -0.2344154, 0.1288607, + 0.2367650, -0.0921999, -0.0002297, 0.0049117, 0.7075393, + -0.2478958, -0.0006557, 0.4221176, -0.5507291, -0.0000520, + 0.0088603, 0.4114183, -0.0000224, -0.0011526, 0.8739274, + -0.0000047, 0.0002251, 0.0069339}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2946,29 +1956,11 @@ static const std::map k99l_cation{ 2.482661, 1.589713, 1.204957}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, std::vector{ - 0.1071012, 0.1086305, 0.6578003, -0.0853189, 0.4541279, - -0.2336741, 0.0498724, -0.0012238, 0.0000119, -0.0000255, - 0.0000114, 0.0000037, -0.0000007, 0.0000001, -0.0046486, - -0.0101311, 0.3298160, 0.2440335, 0.2846288, 0.2367650, - 0.0049117, -0.0006557, -0.0000520, -0.0000224, -0.0000047, - 0.0027216, 0.0101854, 0.0352336, 0.4024365, 0.2370888, - 0.3083209, 0.1108499, 0.0045969, 0.0007399, 0.0000766, - 0.0001085, -0.0449481, -0.0449612, -0.2110404, 0.0640321, - -0.0045013, -0.0130796, 0.6072363, 0.3892791, 0.0104256, - -0.0065134, 0.0026522, -0.0003493, 0.0000600, -0.0000057, - 0.0037822, 0.0081678, -0.1572347, -0.0585198, -0.2344154, - -0.0921999, 0.7075393, 0.4221176, 0.0088603, -0.0011526, - 0.0002251, -0.0005770, -0.0021640, -0.0051951, -0.1456529, - -0.0459645, -0.1634305, -0.0402472, 0.3670030, 0.4704867, - 0.3057563, 0.0377505, 0.0209247, 0.0207145, 0.0905210, - -0.0372273, -0.2116931, 0.3338979, -0.4445570, -0.3220519, - 1.0094401, 0.2256024, -0.0193837, 0.0028580, 0.0005811, - 0.0000010, -0.0020453, -0.0044258, 0.0627652, -0.0003663, - 0.1288607, -0.0002297, -0.2478958, -0.5507291, 0.4114183, - 0.8739274, 0.0069339, -0.0092449, -0.0089484, -0.0368527, - 0.0202779, 0.1937841, -0.3027790, 0.2620081, 0.1230201, - -0.2871978, -0.8202565, 0.3925951, 0.8845411, 0.3109005, - 0.0011770}, + 0.0027216, -0.0005770, 0.0101854, -0.0021640, 0.0352336, + -0.0051951, 0.4024365, -0.1456529, 0.2370888, -0.0459645, + 0.3083209, -0.1634305, 0.1108499, -0.0402472, 0.0045969, + 0.3670030, 0.0007399, 0.4704867, 0.0000766, 0.3057563, + 0.0001085, 0.0377505}, std::vector{5, 5}, std::vector{5, 3})})}, {46, SlaterTypeAtom( @@ -2988,28 +1980,17 @@ static const std::map k99l_cation{ 2.953575, 1.242716}, std::vector{2, 3, 1, 3, 3, 4, 2, 4, 3, 4, 3, 3, 2, 2}, std::vector{ - 0.2018204, 0.1537354, 0.5795954, 0.1546098, 0.0067230, - 0.0027647, -0.0033387, 0.0033351, -0.0043117, 0.0016088, - -0.0002634, 0.0000391, -0.0000210, 0.0000013, -0.0103460, - -0.0177789, 0.3264580, 0.0987869, 0.3963705, 0.2860596, - 0.0073168, -0.0017500, 0.0001995, -0.0001796, 0.0000143, - 0.0025833, 0.0097341, 0.0335069, 0.4078367, 0.2570812, - 0.2709085, 0.1207242, 0.0067498, 0.0002826, 0.0005217, - -0.0000039, -0.0970988, -0.0726376, -0.1862663, -0.1141952, - -0.0228669, 0.0825778, 1.0300181, 0.0115603, 0.0188292, - -0.0026725, 0.0004227, -0.0002288, 0.0000387, -0.0000040, - 0.0094480, 0.0162023, -0.1689295, 0.0176015, -0.2734691, - -0.1405867, 0.7019128, 0.4334627, 0.0097966, -0.0012499, - 0.0002474, -0.0005500, -0.0020708, -0.0047590, -0.1523392, - -0.0490615, -0.1660975, -0.0360650, 0.3893690, 0.4753941, - 0.2870992, 0.0292005, 0.0500081, 0.0375038, 0.0803352, - 0.0639958, 0.0791030, 0.0245298, -0.7038575, 0.1983130, - -0.1920318, 0.5880246, 0.5696696, 0.0067751, 0.0001840, - 0.0000600, -0.0056890, -0.0097711, 0.0740768, -0.0363091, - 0.1456666, 0.0242189, -0.2483983, -0.5705612, 0.4142719, - 0.8796408, 0.0074480, -0.0214682, -0.0160120, -0.0330746, - -0.0282879, -0.0420370, -0.0243930, 0.3099391, -0.1549859, - 0.2187004, -0.2442546, -0.8014019, 0.5353046, 0.8457249, + 0.2018204, -0.0970988, 0.0500081, -0.0214682, 0.1537354, + -0.0726376, 0.0375038, -0.0160120, 0.5795954, -0.1862663, + 0.0803352, -0.0330746, 0.1546098, -0.1141952, 0.0639958, + -0.0282879, 0.0067230, -0.0228669, 0.0791030, -0.0420370, + 0.0027647, 0.0825778, 0.0245298, -0.0243930, -0.0033387, + 1.0300181, -0.7038575, 0.3099391, 0.0033351, 0.0115603, + 0.1983130, -0.1549859, -0.0043117, 0.0188292, -0.1920318, + 0.2187004, 0.0016088, -0.0026725, 0.5880246, -0.2442546, + -0.0002634, 0.0004227, 0.5696696, -0.8014019, 0.0000391, + -0.0002288, 0.0067751, 0.5353046, -0.0000210, 0.0000387, + 0.0001840, 0.8457249, 0.0000013, -0.0000040, 0.0000600, 0.0016595}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -3019,29 +2000,13 @@ static const std::map k99l_cation{ 4.449596, 2.601753, 1.242716}, std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, std::vector{ - 0.2018204, 0.1537354, 0.5795954, 0.1546098, 0.0067230, - 0.0027647, -0.0033387, 0.0033351, -0.0043117, 0.0016088, - -0.0002634, 0.0000391, -0.0000210, 0.0000013, -0.0103460, - -0.0177789, 0.3264580, 0.0987869, 0.3963705, 0.2860596, - 0.0073168, -0.0017500, 0.0001995, -0.0001796, 0.0000143, - 0.0025833, 0.0097341, 0.0335069, 0.4078367, 0.2570812, - 0.2709085, 0.1207242, 0.0067498, 0.0002826, 0.0005217, - -0.0000039, -0.0970988, -0.0726376, -0.1862663, -0.1141952, - -0.0228669, 0.0825778, 1.0300181, 0.0115603, 0.0188292, - -0.0026725, 0.0004227, -0.0002288, 0.0000387, -0.0000040, - 0.0094480, 0.0162023, -0.1689295, 0.0176015, -0.2734691, - -0.1405867, 0.7019128, 0.4334627, 0.0097966, -0.0012499, - 0.0002474, -0.0005500, -0.0020708, -0.0047590, -0.1523392, - -0.0490615, -0.1660975, -0.0360650, 0.3893690, 0.4753941, - 0.2870992, 0.0292005, 0.0500081, 0.0375038, 0.0803352, - 0.0639958, 0.0791030, 0.0245298, -0.7038575, 0.1983130, - -0.1920318, 0.5880246, 0.5696696, 0.0067751, 0.0001840, - 0.0000600, -0.0056890, -0.0097711, 0.0740768, -0.0363091, - 0.1456666, 0.0242189, -0.2483983, -0.5705612, 0.4142719, - 0.8796408, 0.0074480, -0.0214682, -0.0160120, -0.0330746, - -0.0282879, -0.0420370, -0.0243930, 0.3099391, -0.1549859, - 0.2187004, -0.2442546, -0.8014019, 0.5353046, 0.8457249, - 0.0016595}, + -0.0103460, 0.0094480, -0.0056890, -0.0177789, 0.0162023, + -0.0097711, 0.3264580, -0.1689295, 0.0740768, 0.0987869, + 0.0176015, -0.0363091, 0.3963705, -0.2734691, 0.1456666, + 0.2860596, -0.1405867, 0.0242189, 0.0073168, 0.7019128, + -0.2483983, -0.0017500, 0.4334627, -0.5705612, 0.0001995, + 0.0097966, 0.4142719, -0.0001796, -0.0012499, 0.8796408, + 0.0000143, 0.0002474, 0.0074480}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -3050,29 +2015,11 @@ static const std::map k99l_cation{ 2.560909, 1.630550, 1.242716}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, std::vector{ - 0.2018204, 0.1537354, 0.5795954, 0.1546098, 0.0067230, - 0.0027647, -0.0033387, 0.0033351, -0.0043117, 0.0016088, - -0.0002634, 0.0000391, -0.0000210, 0.0000013, -0.0103460, - -0.0177789, 0.3264580, 0.0987869, 0.3963705, 0.2860596, - 0.0073168, -0.0017500, 0.0001995, -0.0001796, 0.0000143, - 0.0025833, 0.0097341, 0.0335069, 0.4078367, 0.2570812, - 0.2709085, 0.1207242, 0.0067498, 0.0002826, 0.0005217, - -0.0000039, -0.0970988, -0.0726376, -0.1862663, -0.1141952, - -0.0228669, 0.0825778, 1.0300181, 0.0115603, 0.0188292, - -0.0026725, 0.0004227, -0.0002288, 0.0000387, -0.0000040, - 0.0094480, 0.0162023, -0.1689295, 0.0176015, -0.2734691, - -0.1405867, 0.7019128, 0.4334627, 0.0097966, -0.0012499, - 0.0002474, -0.0005500, -0.0020708, -0.0047590, -0.1523392, - -0.0490615, -0.1660975, -0.0360650, 0.3893690, 0.4753941, - 0.2870992, 0.0292005, 0.0500081, 0.0375038, 0.0803352, - 0.0639958, 0.0791030, 0.0245298, -0.7038575, 0.1983130, - -0.1920318, 0.5880246, 0.5696696, 0.0067751, 0.0001840, - 0.0000600, -0.0056890, -0.0097711, 0.0740768, -0.0363091, - 0.1456666, 0.0242189, -0.2483983, -0.5705612, 0.4142719, - 0.8796408, 0.0074480, -0.0214682, -0.0160120, -0.0330746, - -0.0282879, -0.0420370, -0.0243930, 0.3099391, -0.1549859, - 0.2187004, -0.2442546, -0.8014019, 0.5353046, 0.8457249, - 0.0016595}, + 0.0025833, -0.0005500, 0.0097341, -0.0020708, 0.0335069, + -0.0047590, 0.4078367, -0.1523392, 0.2570812, -0.0490615, + 0.2709085, -0.1660975, 0.1207242, -0.0360650, 0.0067498, + 0.3893690, 0.0002826, 0.4753941, 0.0005217, 0.2870992, + -0.0000039, 0.0292005}, std::vector{5, 5}, std::vector{5, 4})})}, {47, SlaterTypeAtom( @@ -3092,28 +2039,17 @@ static const std::map k99l_cation{ 2.418015, 1.284773}, std::vector{1, 2, 2, 3, 4, 4, 2, 3, 3, 4, 2, 2, 1, 2}, std::vector{ - -0.3376442, -0.0857809, -0.5008874, -0.1699084, 0.0127512, - 0.0096268, -0.0472836, 0.0025700, -0.0003137, 0.0002702, - -0.0001834, 0.0000255, -0.0000268, 0.0000007, 0.0097705, - 0.0359924, 0.0397502, -0.9205467, -0.1879899, -0.0026539, - -0.0004771, 0.0008558, -0.0003739, 0.0001694, -0.0000112, - 0.0026889, 0.0100888, 0.0361618, 0.4167390, 0.2373092, - 0.2746241, 0.1236067, 0.0050200, 0.0000264, -0.0000600, - 0.0000366, 0.1086918, 0.0268566, 0.2053896, 0.1182025, - -0.0504422, -0.1351971, -0.5191002, -0.4343667, -0.0159702, - 0.0023666, -0.0002726, 0.0002857, -0.0001337, 0.0000029, - 0.0394441, 0.0790464, 0.0725368, -0.6129768, -0.0734110, - 0.7816821, 0.3350763, 0.0213847, -0.0005927, 0.0011472, - -0.0000017, -0.0005740, -0.0021493, -0.0052381, -0.1608625, - -0.0337440, -0.1832996, -0.0286646, 0.4128593, 0.4652739, - 0.2726433, 0.0285072, 0.0471120, 0.0117398, 0.0909734, - 0.0557643, -0.0130550, -0.0811930, -0.2828634, -0.4314174, - 0.2386286, 0.4161500, 0.6169098, 0.0022902, 0.0022665, - -0.0000292, -0.0279194, -0.0544000, -0.0497524, 0.3012743, - -0.0221252, -0.3215567, -0.6653775, 0.0392216, 0.9617731, - 0.4334011, 0.0027405, -0.0222314, -0.0055849, -0.0431802, - -0.0271832, 0.0033385, 0.0420014, 0.1416154, 0.2702443, - 0.3210625, -0.1154766, -1.7400495, 1.0643406, 0.6623517, + -0.3376442, 0.1086918, 0.0471120, -0.0222314, -0.0857809, + 0.0268566, 0.0117398, -0.0055849, -0.5008874, 0.2053896, + 0.0909734, -0.0431802, -0.1699084, 0.1182025, 0.0557643, + -0.0271832, 0.0127512, -0.0504422, -0.0130550, 0.0033385, + 0.0096268, -0.1351971, -0.0811930, 0.0420014, -0.0472836, + -0.5191002, -0.2828634, 0.1416154, 0.0025700, -0.4343667, + -0.4314174, 0.2702443, -0.0003137, -0.0159702, 0.2386286, + 0.3210625, 0.0002702, 0.0023666, 0.4161500, -0.1154766, + -0.0001834, -0.0002726, 0.6169098, -1.7400495, 0.0000255, + 0.0002857, 0.0022902, 1.0643406, -0.0000268, -0.0001337, + 0.0022665, 0.6623517, 0.0000007, 0.0000029, -0.0000292, 0.0000744}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -3123,29 +2059,13 @@ static const std::map k99l_cation{ 3.372303, 2.438419, 1.284773}, std::vector{2, 3, 4, 2, 3, 3, 3, 2, 2, 2, 2}, std::vector{ - -0.3376442, -0.0857809, -0.5008874, -0.1699084, 0.0127512, - 0.0096268, -0.0472836, 0.0025700, -0.0003137, 0.0002702, - -0.0001834, 0.0000255, -0.0000268, 0.0000007, 0.0097705, - 0.0359924, 0.0397502, -0.9205467, -0.1879899, -0.0026539, - -0.0004771, 0.0008558, -0.0003739, 0.0001694, -0.0000112, - 0.0026889, 0.0100888, 0.0361618, 0.4167390, 0.2373092, - 0.2746241, 0.1236067, 0.0050200, 0.0000264, -0.0000600, - 0.0000366, 0.1086918, 0.0268566, 0.2053896, 0.1182025, - -0.0504422, -0.1351971, -0.5191002, -0.4343667, -0.0159702, - 0.0023666, -0.0002726, 0.0002857, -0.0001337, 0.0000029, - 0.0394441, 0.0790464, 0.0725368, -0.6129768, -0.0734110, - 0.7816821, 0.3350763, 0.0213847, -0.0005927, 0.0011472, - -0.0000017, -0.0005740, -0.0021493, -0.0052381, -0.1608625, - -0.0337440, -0.1832996, -0.0286646, 0.4128593, 0.4652739, - 0.2726433, 0.0285072, 0.0471120, 0.0117398, 0.0909734, - 0.0557643, -0.0130550, -0.0811930, -0.2828634, -0.4314174, - 0.2386286, 0.4161500, 0.6169098, 0.0022902, 0.0022665, - -0.0000292, -0.0279194, -0.0544000, -0.0497524, 0.3012743, - -0.0221252, -0.3215567, -0.6653775, 0.0392216, 0.9617731, - 0.4334011, 0.0027405, -0.0222314, -0.0055849, -0.0431802, - -0.0271832, 0.0033385, 0.0420014, 0.1416154, 0.2702443, - 0.3210625, -0.1154766, -1.7400495, 1.0643406, 0.6623517, - 0.0000744}, + 0.0097705, 0.0394441, -0.0279194, 0.0359924, 0.0790464, + -0.0544000, 0.0397502, 0.0725368, -0.0497524, -0.9205467, + -0.6129768, 0.3012743, -0.1879899, -0.0734110, -0.0221252, + -0.0026539, 0.7816821, -0.3215567, -0.0004771, 0.3350763, + -0.6653775, 0.0008558, 0.0213847, 0.0392216, -0.0003739, + -0.0005927, 0.9617731, 0.0001694, 0.0011472, 0.4334011, + -0.0000112, -0.0000017, 0.0027405}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -3154,29 +2074,11 @@ static const std::map k99l_cation{ 2.645050, 1.700613, 1.284773}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, std::vector{ - -0.3376442, -0.0857809, -0.5008874, -0.1699084, 0.0127512, - 0.0096268, -0.0472836, 0.0025700, -0.0003137, 0.0002702, - -0.0001834, 0.0000255, -0.0000268, 0.0000007, 0.0097705, - 0.0359924, 0.0397502, -0.9205467, -0.1879899, -0.0026539, - -0.0004771, 0.0008558, -0.0003739, 0.0001694, -0.0000112, - 0.0026889, 0.0100888, 0.0361618, 0.4167390, 0.2373092, - 0.2746241, 0.1236067, 0.0050200, 0.0000264, -0.0000600, - 0.0000366, 0.1086918, 0.0268566, 0.2053896, 0.1182025, - -0.0504422, -0.1351971, -0.5191002, -0.4343667, -0.0159702, - 0.0023666, -0.0002726, 0.0002857, -0.0001337, 0.0000029, - 0.0394441, 0.0790464, 0.0725368, -0.6129768, -0.0734110, - 0.7816821, 0.3350763, 0.0213847, -0.0005927, 0.0011472, - -0.0000017, -0.0005740, -0.0021493, -0.0052381, -0.1608625, - -0.0337440, -0.1832996, -0.0286646, 0.4128593, 0.4652739, - 0.2726433, 0.0285072, 0.0471120, 0.0117398, 0.0909734, - 0.0557643, -0.0130550, -0.0811930, -0.2828634, -0.4314174, - 0.2386286, 0.4161500, 0.6169098, 0.0022902, 0.0022665, - -0.0000292, -0.0279194, -0.0544000, -0.0497524, 0.3012743, - -0.0221252, -0.3215567, -0.6653775, 0.0392216, 0.9617731, - 0.4334011, 0.0027405, -0.0222314, -0.0055849, -0.0431802, - -0.0271832, 0.0033385, 0.0420014, 0.1416154, 0.2702443, - 0.3210625, -0.1154766, -1.7400495, 1.0643406, 0.6623517, - 0.0000744}, + 0.0026889, -0.0005740, 0.0100888, -0.0021493, 0.0361618, + -0.0052381, 0.4167390, -0.1608625, 0.2373092, -0.0337440, + 0.2746241, -0.1832996, 0.1236067, -0.0286646, 0.0050200, + 0.4128593, 0.0000264, 0.4652739, -0.0000600, 0.2726433, + 0.0000366, 0.0285072}, std::vector{5, 5}, std::vector{5, 5})})}, {48, SlaterTypeAtom( @@ -3196,31 +2098,20 @@ static const std::map k99l_cation{ 1.385266, 1.047220}, std::vector{2, 3, 1, 3, 3, 4, 2, 4, 4, 1, 2, 2, 1, 2}, std::vector{ - -0.0811541, -0.0773673, -0.7640362, -0.1286896, -0.0079223, - 0.0018591, -0.0009174, -0.0000772, -0.0000735, 0.0004519, - -0.0000123, 0.0000082, -0.0000055, 0.0000006, 0.0930886, - 0.1822696, 0.1367408, -1.2344683, -0.1942605, 0.0258144, - -0.0121504, 0.0049171, -0.0001556, 0.0001252, -0.0000083, - 0.0030242, 0.0107823, 0.0418654, 0.4139823, 0.2229933, - 0.2944709, 0.1127872, 0.0048100, -0.0003696, 0.0001149, - -0.0000185, 0.0570071, 0.0527000, 0.2488285, 0.1089940, - 0.0371403, -0.0866111, -1.0207322, 0.0083822, 0.0099951, - -0.0590514, 0.0011059, -0.0008453, 0.0005878, -0.0000643, - 0.1233108, 0.2239033, 0.1667356, -0.9822888, -0.1244708, - 0.1402810, 0.2932974, 0.7745982, 0.0050509, -0.0001734, - 0.0000184, -0.0006672, -0.0023771, -0.0065555, -0.1724647, - -0.0268978, -0.2084554, -0.0079414, 0.4528905, 0.4862047, - 0.2195409, 0.0012032, 0.0236004, 0.0212958, 0.0759775, - 0.0499728, 0.0798285, -0.0014448, -1.0684982, 0.5290895, - 0.1788734, 0.7400275, 0.0060670, -0.0009327, 0.0005805, - -0.0000650, -0.0816099, -0.1466644, -0.1090997, 0.5897455, - 0.0959116, 0.2344330, -0.0489109, -1.2885544, 1.0973628, - 0.3406406, 0.0009110, -0.0055631, -0.0051236, -0.0159578, - -0.0119079, -0.0298952, -0.0071460, 0.6089006, -0.3085116, - -0.4956554, -0.6916589, 1.4790337, 0.0869634, -0.0105546, - 0.0012931, 0.0008701, 0.0008094, 0.0022237, 0.0019371, - 0.0068381, 0.0030443, -0.1830231, 0.0890768, 0.1813758, - 0.2924009, -0.3264096, -0.0459377, -0.6097235, 1.4029963}, + -0.0811541, 0.0570071, 0.0236004, -0.0055631, 0.0008701, + -0.0773673, 0.0527000, 0.0212958, -0.0051236, 0.0008094, + -0.7640362, 0.2488285, 0.0759775, -0.0159578, 0.0022237, + -0.1286896, 0.1089940, 0.0499728, -0.0119079, 0.0019371, + -0.0079223, 0.0371403, 0.0798285, -0.0298952, 0.0068381, + 0.0018591, -0.0866111, -0.0014448, -0.0071460, 0.0030443, + -0.0009174, -1.0207322, -1.0684982, 0.6089006, -0.1830231, + -0.0000772, 0.0083822, 0.5290895, -0.3085116, 0.0890768, + -0.0000735, 0.0099951, 0.1788734, -0.4956554, 0.1813758, + 0.0004519, -0.0590514, 0.7400275, -0.6916589, 0.2924009, + -0.0000123, 0.0011059, 0.0060670, 1.4790337, -0.3264096, + 0.0000082, -0.0008453, -0.0009327, 0.0869634, -0.0459377, + -0.0000055, 0.0005878, 0.0005805, -0.0105546, -0.6097235, + 0.0000006, -0.0000643, -0.0000650, 0.0012931, 1.4029963}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -3230,31 +2121,13 @@ static const std::map k99l_cation{ 3.469794, 2.496341, 1.047220}, std::vector{2, 3, 4, 2, 3, 3, 4, 2, 2, 2, 2}, std::vector{ - -0.0811541, -0.0773673, -0.7640362, -0.1286896, -0.0079223, - 0.0018591, -0.0009174, -0.0000772, -0.0000735, 0.0004519, - -0.0000123, 0.0000082, -0.0000055, 0.0000006, 0.0930886, - 0.1822696, 0.1367408, -1.2344683, -0.1942605, 0.0258144, - -0.0121504, 0.0049171, -0.0001556, 0.0001252, -0.0000083, - 0.0030242, 0.0107823, 0.0418654, 0.4139823, 0.2229933, - 0.2944709, 0.1127872, 0.0048100, -0.0003696, 0.0001149, - -0.0000185, 0.0570071, 0.0527000, 0.2488285, 0.1089940, - 0.0371403, -0.0866111, -1.0207322, 0.0083822, 0.0099951, - -0.0590514, 0.0011059, -0.0008453, 0.0005878, -0.0000643, - 0.1233108, 0.2239033, 0.1667356, -0.9822888, -0.1244708, - 0.1402810, 0.2932974, 0.7745982, 0.0050509, -0.0001734, - 0.0000184, -0.0006672, -0.0023771, -0.0065555, -0.1724647, - -0.0268978, -0.2084554, -0.0079414, 0.4528905, 0.4862047, - 0.2195409, 0.0012032, 0.0236004, 0.0212958, 0.0759775, - 0.0499728, 0.0798285, -0.0014448, -1.0684982, 0.5290895, - 0.1788734, 0.7400275, 0.0060670, -0.0009327, 0.0005805, - -0.0000650, -0.0816099, -0.1466644, -0.1090997, 0.5897455, - 0.0959116, 0.2344330, -0.0489109, -1.2885544, 1.0973628, - 0.3406406, 0.0009110, -0.0055631, -0.0051236, -0.0159578, - -0.0119079, -0.0298952, -0.0071460, 0.6089006, -0.3085116, - -0.4956554, -0.6916589, 1.4790337, 0.0869634, -0.0105546, - 0.0012931, 0.0008701, 0.0008094, 0.0022237, 0.0019371, - 0.0068381, 0.0030443, -0.1830231, 0.0890768, 0.1813758, - 0.2924009, -0.3264096, -0.0459377, -0.6097235, 1.4029963}, + 0.0930886, 0.1233108, -0.0816099, 0.1822696, 0.2239033, + -0.1466644, 0.1367408, 0.1667356, -0.1090997, -1.2344683, + -0.9822888, 0.5897455, -0.1942605, -0.1244708, 0.0959116, + 0.0258144, 0.1402810, 0.2344330, -0.0121504, 0.2932974, + -0.0489109, 0.0049171, 0.7745982, -1.2885544, -0.0001556, + 0.0050509, 1.0973628, 0.0001252, -0.0001734, 0.3406406, + -0.0000083, 0.0000184, 0.0009110}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -3263,31 +2136,11 @@ static const std::map k99l_cation{ 2.707643, 1.782312, 1.047220}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, std::vector{ - -0.0811541, -0.0773673, -0.7640362, -0.1286896, -0.0079223, - 0.0018591, -0.0009174, -0.0000772, -0.0000735, 0.0004519, - -0.0000123, 0.0000082, -0.0000055, 0.0000006, 0.0930886, - 0.1822696, 0.1367408, -1.2344683, -0.1942605, 0.0258144, - -0.0121504, 0.0049171, -0.0001556, 0.0001252, -0.0000083, - 0.0030242, 0.0107823, 0.0418654, 0.4139823, 0.2229933, - 0.2944709, 0.1127872, 0.0048100, -0.0003696, 0.0001149, - -0.0000185, 0.0570071, 0.0527000, 0.2488285, 0.1089940, - 0.0371403, -0.0866111, -1.0207322, 0.0083822, 0.0099951, - -0.0590514, 0.0011059, -0.0008453, 0.0005878, -0.0000643, - 0.1233108, 0.2239033, 0.1667356, -0.9822888, -0.1244708, - 0.1402810, 0.2932974, 0.7745982, 0.0050509, -0.0001734, - 0.0000184, -0.0006672, -0.0023771, -0.0065555, -0.1724647, - -0.0268978, -0.2084554, -0.0079414, 0.4528905, 0.4862047, - 0.2195409, 0.0012032, 0.0236004, 0.0212958, 0.0759775, - 0.0499728, 0.0798285, -0.0014448, -1.0684982, 0.5290895, - 0.1788734, 0.7400275, 0.0060670, -0.0009327, 0.0005805, - -0.0000650, -0.0816099, -0.1466644, -0.1090997, 0.5897455, - 0.0959116, 0.2344330, -0.0489109, -1.2885544, 1.0973628, - 0.3406406, 0.0009110, -0.0055631, -0.0051236, -0.0159578, - -0.0119079, -0.0298952, -0.0071460, 0.6089006, -0.3085116, - -0.4956554, -0.6916589, 1.4790337, 0.0869634, -0.0105546, - 0.0012931, 0.0008701, 0.0008094, 0.0022237, 0.0019371, - 0.0068381, 0.0030443, -0.1830231, 0.0890768, 0.1813758, - 0.2924009, -0.3264096, -0.0459377, -0.6097235, 1.4029963}, + 0.0030242, -0.0006672, 0.0107823, -0.0023771, 0.0418654, + -0.0065555, 0.4139823, -0.1724647, 0.2229933, -0.0268978, + 0.2944709, -0.2084554, 0.1127872, -0.0079414, 0.0048100, + 0.4528905, -0.0003696, 0.4862047, 0.0001149, 0.2195409, + -0.0000185, 0.0012032}, std::vector{5, 5}, std::vector{5, 5})})}, {49, SlaterTypeAtom( @@ -3307,38 +2160,24 @@ static const std::map k99l_cation{ 1.102125, 1.101866}, std::vector{1, 3, 1, 4, 3, 2, 3, 4, 2, 3, 2, 2, 2, 3}, std::vector{ - 0.0225622, -0.0251208, -0.9772211, 0.0289174, - 0.0272873, -0.0789229, 0.0042432, 0.0033340, - -0.0093935, -0.0004269, 0.0000701, -0.0000366, - 0.0000178, -0.0000095, -0.0909388, -0.1650134, - -0.1196953, 1.1571852, 0.2275821, 0.0108207, - -0.0116668, -0.0024982, -0.0000042, -0.0000557, - 0.0000044, 0.0029839, 0.0109443, 0.0435709, - 0.4111140, 0.2482600, 0.2657584, 0.1166268, - 0.0037044, -0.0001117, -0.0000237, 0.0000110, - 0.0424295, -0.0419670, -0.3896011, 0.0977759, - 0.4128459, 0.5572575, 0.2019082, 0.0475135, - -0.1836872, 0.0003397, -0.0001917, 0.0000283, - -0.0000112, 0.0000058, 0.1064506, 0.1820539, - 0.1331028, -0.8648120, -0.1736606, 0.2171920, - 0.1747361, 0.8160347, 0.0064137, -0.0009129, - 0.0000457, -0.0006588, -0.0024032, -0.0065789, - -0.1815204, -0.0281663, -0.2247243, 0.0103087, - 0.4968198, 0.4819633, 0.1642165, 0.0004534, - -0.0185522, 0.0188962, 0.1705401, -0.0316202, - -0.4535252, -0.3896646, -0.4212742, 0.3027331, - 1.0506147, 0.3833309, 0.0068814, -0.0006935, - 0.0002494, -0.0001245, -0.0694211, -0.1176530, - -0.0861515, 0.5183644, 0.1336756, -0.2111248, - 0.4518188, -1.3879291, 1.2035959, 0.2463270, - 0.0015249, 0.0078652, -0.0081027, -0.0728895, - 0.0111993, 0.1839230, 0.0450938, -0.2835875, - -0.3817589, 0.2480278, -0.8810597, 1.5508642, - 0.0521135, -0.0045131, 0.0020230, -0.0022556, - 0.0023498, 0.0209596, -0.0028375, -0.0463873, - 0.0162177, 0.1976860, 0.1802430, -0.2569267, - 0.2946737, -0.5107810, -0.4003841, 1.3109940, - -0.0268250}, + 0.0225622, 0.0424295, -0.0185522, 0.0078652, + -0.0022556, -0.0251208, -0.0419670, 0.0188962, + -0.0081027, 0.0023498, -0.9772211, -0.3896011, + 0.1705401, -0.0728895, 0.0209596, 0.0289174, + 0.0977759, -0.0316202, 0.0111993, -0.0028375, + 0.0272873, 0.4128459, -0.4535252, 0.1839230, + -0.0463873, -0.0789229, 0.5572575, -0.3896646, + 0.0450938, 0.0162177, 0.0042432, 0.2019082, + -0.4212742, -0.2835875, 0.1976860, 0.0033340, + 0.0475135, 0.3027331, -0.3817589, 0.1802430, + -0.0093935, -0.1836872, 1.0506147, 0.2480278, + -0.2569267, -0.0004269, 0.0003397, 0.3833309, + -0.8810597, 0.2946737, 0.0000701, -0.0001917, + 0.0068814, 1.5508642, -0.5107810, -0.0000366, + 0.0000283, -0.0006935, 0.0521135, -0.4003841, + 0.0000178, -0.0000112, 0.0002494, -0.0045131, + 1.3109940, -0.0000095, 0.0000058, -0.0001245, + 0.0020230, -0.0268250}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -3348,38 +2187,13 @@ static const std::map k99l_cation{ 3.549498, 2.552364, 1.101866}, std::vector{2, 3, 4, 2, 3, 4, 3, 2, 2, 2, 2}, std::vector{ - 0.0225622, -0.0251208, -0.9772211, 0.0289174, - 0.0272873, -0.0789229, 0.0042432, 0.0033340, - -0.0093935, -0.0004269, 0.0000701, -0.0000366, - 0.0000178, -0.0000095, -0.0909388, -0.1650134, - -0.1196953, 1.1571852, 0.2275821, 0.0108207, - -0.0116668, -0.0024982, -0.0000042, -0.0000557, - 0.0000044, 0.0029839, 0.0109443, 0.0435709, - 0.4111140, 0.2482600, 0.2657584, 0.1166268, - 0.0037044, -0.0001117, -0.0000237, 0.0000110, - 0.0424295, -0.0419670, -0.3896011, 0.0977759, - 0.4128459, 0.5572575, 0.2019082, 0.0475135, - -0.1836872, 0.0003397, -0.0001917, 0.0000283, - -0.0000112, 0.0000058, 0.1064506, 0.1820539, - 0.1331028, -0.8648120, -0.1736606, 0.2171920, - 0.1747361, 0.8160347, 0.0064137, -0.0009129, - 0.0000457, -0.0006588, -0.0024032, -0.0065789, - -0.1815204, -0.0281663, -0.2247243, 0.0103087, - 0.4968198, 0.4819633, 0.1642165, 0.0004534, - -0.0185522, 0.0188962, 0.1705401, -0.0316202, - -0.4535252, -0.3896646, -0.4212742, 0.3027331, - 1.0506147, 0.3833309, 0.0068814, -0.0006935, - 0.0002494, -0.0001245, -0.0694211, -0.1176530, - -0.0861515, 0.5183644, 0.1336756, -0.2111248, - 0.4518188, -1.3879291, 1.2035959, 0.2463270, - 0.0015249, 0.0078652, -0.0081027, -0.0728895, - 0.0111993, 0.1839230, 0.0450938, -0.2835875, - -0.3817589, 0.2480278, -0.8810597, 1.5508642, - 0.0521135, -0.0045131, 0.0020230, -0.0022556, - 0.0023498, 0.0209596, -0.0028375, -0.0463873, - 0.0162177, 0.1976860, 0.1802430, -0.2569267, - 0.2946737, -0.5107810, -0.4003841, 1.3109940, - -0.0268250}, + -0.0909388, 0.1064506, -0.0694211, -0.1650134, 0.1820539, + -0.1176530, -0.1196953, 0.1331028, -0.0861515, 1.1571852, + -0.8648120, 0.5183644, 0.2275821, -0.1736606, 0.1336756, + 0.0108207, 0.2171920, -0.2111248, -0.0116668, 0.1747361, + 0.4518188, -0.0024982, 0.8160347, -1.3879291, -0.0000042, + 0.0064137, 1.2035959, -0.0000557, -0.0009129, 0.2463270, + 0.0000044, 0.0000457, 0.0015249}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -3388,38 +2202,11 @@ static const std::map k99l_cation{ 2.790643, 1.906550, 1.101866}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, std::vector{ - 0.0225622, -0.0251208, -0.9772211, 0.0289174, - 0.0272873, -0.0789229, 0.0042432, 0.0033340, - -0.0093935, -0.0004269, 0.0000701, -0.0000366, - 0.0000178, -0.0000095, -0.0909388, -0.1650134, - -0.1196953, 1.1571852, 0.2275821, 0.0108207, - -0.0116668, -0.0024982, -0.0000042, -0.0000557, - 0.0000044, 0.0029839, 0.0109443, 0.0435709, - 0.4111140, 0.2482600, 0.2657584, 0.1166268, - 0.0037044, -0.0001117, -0.0000237, 0.0000110, - 0.0424295, -0.0419670, -0.3896011, 0.0977759, - 0.4128459, 0.5572575, 0.2019082, 0.0475135, - -0.1836872, 0.0003397, -0.0001917, 0.0000283, - -0.0000112, 0.0000058, 0.1064506, 0.1820539, - 0.1331028, -0.8648120, -0.1736606, 0.2171920, - 0.1747361, 0.8160347, 0.0064137, -0.0009129, - 0.0000457, -0.0006588, -0.0024032, -0.0065789, - -0.1815204, -0.0281663, -0.2247243, 0.0103087, - 0.4968198, 0.4819633, 0.1642165, 0.0004534, - -0.0185522, 0.0188962, 0.1705401, -0.0316202, - -0.4535252, -0.3896646, -0.4212742, 0.3027331, - 1.0506147, 0.3833309, 0.0068814, -0.0006935, - 0.0002494, -0.0001245, -0.0694211, -0.1176530, - -0.0861515, 0.5183644, 0.1336756, -0.2111248, - 0.4518188, -1.3879291, 1.2035959, 0.2463270, - 0.0015249, 0.0078652, -0.0081027, -0.0728895, - 0.0111993, 0.1839230, 0.0450938, -0.2835875, - -0.3817589, 0.2480278, -0.8810597, 1.5508642, - 0.0521135, -0.0045131, 0.0020230, -0.0022556, - 0.0023498, 0.0209596, -0.0028375, -0.0463873, - 0.0162177, 0.1976860, 0.1802430, -0.2569267, - 0.2946737, -0.5107810, -0.4003841, 1.3109940, - -0.0268250}, + 0.0029839, -0.0006588, 0.0109443, -0.0024032, 0.0435709, + -0.0065789, 0.4111140, -0.1815204, 0.2482600, -0.0281663, + 0.2657584, -0.2247243, 0.1166268, 0.0103087, 0.0037044, + 0.4968198, -0.0001117, 0.4819633, -0.0000237, 0.1642165, + 0.0000110, 0.0004534}, std::vector{5, 5}, std::vector{5, 5})})}, {50, SlaterTypeAtom( @@ -3439,35 +2226,24 @@ static const std::map k99l_cation{ 1.223362, 1.007489}, std::vector{1, 3, 1, 4, 2, 3, 2, 4, 4, 4, 2, 3, 2, 3}, std::vector{ - 0.0124864, -0.0182515, -0.9646721, -0.1045612, -0.1091101, - 0.1912018, -0.0205536, 0.0045282, -0.0018319, -0.0007609, - 0.0013557, -0.0000141, -0.0000075, 0.0000030, 0.0005289, - -0.0067609, -0.3345510, 0.3463708, -1.0190694, -0.0459361, - -0.0046978, 0.0009738, -0.0004984, 0.0004422, -0.0001233, - 0.0000262, -0.0000057, 0.0023891, 0.0089931, 0.0325409, - 0.4271672, 0.2858794, 0.1879003, 0.1500725, 0.0055094, - -0.0006521, 0.0001205, -0.0000102, -0.0217228, 0.0271544, - 0.3520699, 0.3603999, -0.1956369, -1.1417618, -0.1009394, - 0.0077124, -0.0020932, -0.0008070, 0.0016930, -0.0000505, - -0.0000009, 0.0000005, 0.0004188, -0.0051880, -0.1548468, - 0.1291665, -0.4463481, 0.1510796, 0.6032523, 0.3548783, - 0.0469112, -0.0150749, 0.0032913, -0.0004414, 0.0000641, - -0.0005217, -0.0019606, -0.0040600, -0.1926681, -0.0125389, - -0.2408208, -0.0101906, 0.5000530, 0.5149736, 0.1335755, - 0.0002978, -0.0111344, 0.0144080, 0.1584502, 0.1049425, - -0.1765178, -0.6738057, 0.2762000, 0.6536666, 0.3415724, - -0.0240446, 0.0570387, -0.0026985, 0.0002340, -0.0000763, - -0.0002057, 0.0025475, 0.0614795, -0.0398031, 0.1508946, - -0.1248136, -0.3717340, -0.4784763, 0.5401031, 0.6591199, - 0.2173367, 0.0043666, 0.0008529, 0.0051986, -0.0068176, - -0.0696419, -0.0272050, 0.1156790, 0.3294724, -0.3357313, - -0.4194236, -0.6369924, 0.1425117, 1.3447357, 0.0582806, - -0.0009480, 0.0003428, 0.0000578, -0.0007482, -0.0155703, - 0.0083109, -0.0341119, 0.0397016, 0.1078247, 0.1576803, - -0.2588962, -0.1324358, -0.3012657, -0.1896492, 1.3245401, - -0.0015760, 0.0020403, 0.0214149, 0.0088905, -0.0379069, - -0.1060458, 0.1219226, 0.1418838, 0.2447101, -0.0369251, - -0.6256212, -0.3312875, 1.3114588, -0.0021416}, + 0.0124864, -0.0217228, -0.0111344, 0.0051986, + -0.0015760, -0.0182515, 0.0271544, 0.0144080, + -0.0068176, 0.0020403, -0.9646721, 0.3520699, + 0.1584502, -0.0696419, 0.0214149, -0.1045612, + 0.3603999, 0.1049425, -0.0272050, 0.0088905, + -0.1091101, -0.1956369, -0.1765178, 0.1156790, + -0.0379069, 0.1912018, -1.1417618, -0.6738057, + 0.3294724, -0.1060458, -0.0205536, -0.1009394, + 0.2762000, -0.3357313, 0.1219226, 0.0045282, + 0.0077124, 0.6536666, -0.4194236, 0.1418838, + -0.0018319, -0.0020932, 0.3415724, -0.6369924, + 0.2447101, -0.0007609, -0.0008070, -0.0240446, + 0.1425117, -0.0369251, 0.0013557, 0.0016930, + 0.0570387, 1.3447357, -0.6256212, -0.0000141, + -0.0000505, -0.0026985, 0.0582806, -0.3312875, + -0.0000075, -0.0000009, 0.0002340, -0.0009480, + 1.3114588, 0.0000030, 0.0000005, -0.0000763, + 0.0003428, -0.0021416}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -3478,35 +2254,17 @@ static const std::map k99l_cation{ 1.007489}, std::vector{2, 4, 2, 4, 3, 4, 4, 4, 2, 3, 3, 3, 2}, std::vector{ - 0.0124864, -0.0182515, -0.9646721, -0.1045612, -0.1091101, - 0.1912018, -0.0205536, 0.0045282, -0.0018319, -0.0007609, - 0.0013557, -0.0000141, -0.0000075, 0.0000030, 0.0005289, - -0.0067609, -0.3345510, 0.3463708, -1.0190694, -0.0459361, - -0.0046978, 0.0009738, -0.0004984, 0.0004422, -0.0001233, - 0.0000262, -0.0000057, 0.0023891, 0.0089931, 0.0325409, - 0.4271672, 0.2858794, 0.1879003, 0.1500725, 0.0055094, - -0.0006521, 0.0001205, -0.0000102, -0.0217228, 0.0271544, - 0.3520699, 0.3603999, -0.1956369, -1.1417618, -0.1009394, - 0.0077124, -0.0020932, -0.0008070, 0.0016930, -0.0000505, - -0.0000009, 0.0000005, 0.0004188, -0.0051880, -0.1548468, - 0.1291665, -0.4463481, 0.1510796, 0.6032523, 0.3548783, - 0.0469112, -0.0150749, 0.0032913, -0.0004414, 0.0000641, - -0.0005217, -0.0019606, -0.0040600, -0.1926681, -0.0125389, - -0.2408208, -0.0101906, 0.5000530, 0.5149736, 0.1335755, - 0.0002978, -0.0111344, 0.0144080, 0.1584502, 0.1049425, - -0.1765178, -0.6738057, 0.2762000, 0.6536666, 0.3415724, - -0.0240446, 0.0570387, -0.0026985, 0.0002340, -0.0000763, - -0.0002057, 0.0025475, 0.0614795, -0.0398031, 0.1508946, - -0.1248136, -0.3717340, -0.4784763, 0.5401031, 0.6591199, - 0.2173367, 0.0043666, 0.0008529, 0.0051986, -0.0068176, - -0.0696419, -0.0272050, 0.1156790, 0.3294724, -0.3357313, - -0.4194236, -0.6369924, 0.1425117, 1.3447357, 0.0582806, - -0.0009480, 0.0003428, 0.0000578, -0.0007482, -0.0155703, - 0.0083109, -0.0341119, 0.0397016, 0.1078247, 0.1576803, - -0.2588962, -0.1324358, -0.3012657, -0.1896492, 1.3245401, - -0.0015760, 0.0020403, 0.0214149, 0.0088905, -0.0379069, - -0.1060458, 0.1219226, 0.1418838, 0.2447101, -0.0369251, - -0.6256212, -0.3312875, 1.3114588, -0.0021416}, + 0.0005289, 0.0004188, -0.0002057, 0.0000578, -0.0067609, + -0.0051880, 0.0025475, -0.0007482, -0.3345510, -0.1548468, + 0.0614795, -0.0155703, 0.3463708, 0.1291665, -0.0398031, + 0.0083109, -1.0190694, -0.4463481, 0.1508946, -0.0341119, + -0.0459361, 0.1510796, -0.1248136, 0.0397016, -0.0046978, + 0.6032523, -0.3717340, 0.1078247, 0.0009738, 0.3548783, + -0.4784763, 0.1576803, -0.0004984, 0.0469112, 0.5401031, + -0.2588962, 0.0004422, -0.0150749, 0.6591199, -0.1324358, + -0.0001233, 0.0032913, 0.2173367, -0.3012657, 0.0000262, + -0.0004414, 0.0043666, -0.1896492, -0.0000057, 0.0000641, + 0.0008529, 1.3245401}, std::vector{3, 3, 3, 1}, std::vector{3, 3, 3, 0}), SlaterTypeAtomicShell( 2, @@ -3515,35 +2273,11 @@ static const std::map k99l_cation{ 2.990519, 2.048564, 1.007489}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, std::vector{ - 0.0124864, -0.0182515, -0.9646721, -0.1045612, -0.1091101, - 0.1912018, -0.0205536, 0.0045282, -0.0018319, -0.0007609, - 0.0013557, -0.0000141, -0.0000075, 0.0000030, 0.0005289, - -0.0067609, -0.3345510, 0.3463708, -1.0190694, -0.0459361, - -0.0046978, 0.0009738, -0.0004984, 0.0004422, -0.0001233, - 0.0000262, -0.0000057, 0.0023891, 0.0089931, 0.0325409, - 0.4271672, 0.2858794, 0.1879003, 0.1500725, 0.0055094, - -0.0006521, 0.0001205, -0.0000102, -0.0217228, 0.0271544, - 0.3520699, 0.3603999, -0.1956369, -1.1417618, -0.1009394, - 0.0077124, -0.0020932, -0.0008070, 0.0016930, -0.0000505, - -0.0000009, 0.0000005, 0.0004188, -0.0051880, -0.1548468, - 0.1291665, -0.4463481, 0.1510796, 0.6032523, 0.3548783, - 0.0469112, -0.0150749, 0.0032913, -0.0004414, 0.0000641, - -0.0005217, -0.0019606, -0.0040600, -0.1926681, -0.0125389, - -0.2408208, -0.0101906, 0.5000530, 0.5149736, 0.1335755, - 0.0002978, -0.0111344, 0.0144080, 0.1584502, 0.1049425, - -0.1765178, -0.6738057, 0.2762000, 0.6536666, 0.3415724, - -0.0240446, 0.0570387, -0.0026985, 0.0002340, -0.0000763, - -0.0002057, 0.0025475, 0.0614795, -0.0398031, 0.1508946, - -0.1248136, -0.3717340, -0.4784763, 0.5401031, 0.6591199, - 0.2173367, 0.0043666, 0.0008529, 0.0051986, -0.0068176, - -0.0696419, -0.0272050, 0.1156790, 0.3294724, -0.3357313, - -0.4194236, -0.6369924, 0.1425117, 1.3447357, 0.0582806, - -0.0009480, 0.0003428, 0.0000578, -0.0007482, -0.0155703, - 0.0083109, -0.0341119, 0.0397016, 0.1078247, 0.1576803, - -0.2588962, -0.1324358, -0.3012657, -0.1896492, 1.3245401, - -0.0015760, 0.0020403, 0.0214149, 0.0088905, -0.0379069, - -0.1060458, 0.1219226, 0.1418838, 0.2447101, -0.0369251, - -0.6256212, -0.3312875, 1.3114588, -0.0021416}, + 0.0023891, -0.0005217, 0.0089931, -0.0019606, 0.0325409, + -0.0040600, 0.4271672, -0.1926681, 0.2858794, -0.0125389, + 0.1879003, -0.2408208, 0.1500725, -0.0101906, 0.0055094, + 0.5000530, -0.0006521, 0.5149736, 0.0001205, 0.1335755, + -0.0000102, 0.0002978}, std::vector{5, 5}, std::vector{5, 5})})}, {51, SlaterTypeAtom( @@ -3563,35 +2297,20 @@ static const std::map k99l_cation{ 1.334874, 1.092702}, std::vector{1, 3, 1, 4, 2, 3, 2, 4, 4, 4, 2, 3, 2, 3}, std::vector{ - 0.0116119, -0.0173849, -0.9654298, -0.1028935, -0.1132982, - 0.1989488, -0.0234098, 0.0041248, -0.0018054, -0.0007638, - 0.0013815, -0.0000274, -0.0000066, 0.0000026, 0.0005603, - -0.0069856, -0.3343640, 0.3619419, -1.0308796, -0.0478185, - -0.0057128, 0.0013636, -0.0006235, 0.0004247, -0.0000690, - 0.0000572, -0.0000600, 0.0022794, 0.0083947, 0.0305705, - 0.4190687, 0.3222736, 0.1697066, 0.1413863, 0.0061150, - -0.0012427, 0.0002781, -0.0000296, -0.0214418, 0.0272206, - 0.3529747, 0.3540776, -0.2089693, -1.1061964, -0.1136923, - 0.0054368, -0.0019461, -0.0008477, 0.0017937, -0.0000659, - -0.0000040, 0.0000013, 0.0004547, -0.0055788, -0.1557195, - 0.1264945, -0.4508831, 0.1484171, 0.6218901, 0.3532486, - 0.0342938, -0.0070916, 0.0009196, -0.0004752, 0.0004829, - -0.0005038, -0.0018472, -0.0037541, -0.1952983, -0.0512190, - -0.2330723, 0.0132937, 0.5175289, 0.5074630, 0.1139282, - 0.0004400, -0.0109649, 0.0143562, 0.1593518, 0.1042361, - -0.1949356, -0.6559897, 0.2567280, 0.6508623, 0.3570156, - -0.0309854, 0.0733090, -0.0042461, 0.0002261, -0.0000733, - 0.0002303, -0.0028302, -0.0625881, 0.0348453, -0.1507849, - 0.1280222, 0.4043434, 0.4971943, -0.5965134, -0.7336304, - -0.1242625, -0.0020209, 0.0010183, 0.0052125, -0.0069221, - -0.0710107, -0.0253196, 0.1352329, 0.3253140, -0.3311350, - -0.4201703, -0.6425591, 0.2119884, 1.2468001, 0.0778633, - -0.0001673, 0.0001919, 0.0000663, -0.0008089, -0.0172243, - 0.0084699, -0.0381096, 0.0420871, 0.1274679, 0.1719594, - -0.2735728, -0.2008144, -0.3239087, 0.2157742, 1.0076695, - -0.0016623, 0.0021770, 0.0230051, 0.0087925, -0.0469837, - -0.1106717, 0.1267670, 0.1496132, 0.2607673, -0.0498818, - -0.6179784, -0.3961626, 1.3445521, 0.0005651}, + 0.0116119, -0.0214418, -0.0109649, 0.0052125, -0.0016623, + -0.0173849, 0.0272206, 0.0143562, -0.0069221, 0.0021770, + -0.9654298, 0.3529747, 0.1593518, -0.0710107, 0.0230051, + -0.1028935, 0.3540776, 0.1042361, -0.0253196, 0.0087925, + -0.1132982, -0.2089693, -0.1949356, 0.1352329, -0.0469837, + 0.1989488, -1.1061964, -0.6559897, 0.3253140, -0.1106717, + -0.0234098, -0.1136923, 0.2567280, -0.3311350, 0.1267670, + 0.0041248, 0.0054368, 0.6508623, -0.4201703, 0.1496132, + -0.0018054, -0.0019461, 0.3570156, -0.6425591, 0.2607673, + -0.0007638, -0.0008477, -0.0309854, 0.2119884, -0.0498818, + 0.0013815, 0.0017937, 0.0733090, 1.2468001, -0.6179784, + -0.0000274, -0.0000659, -0.0042461, 0.0778633, -0.3961626, + -0.0000066, -0.0000040, 0.0002261, -0.0001673, 1.3445521, + 0.0000026, 0.0000013, -0.0000733, 0.0001919, 0.0005651}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -3602,35 +2321,17 @@ static const std::map k99l_cation{ 1.092702}, std::vector{2, 4, 2, 4, 3, 4, 4, 4, 2, 3, 3, 3, 2}, std::vector{ - 0.0116119, -0.0173849, -0.9654298, -0.1028935, -0.1132982, - 0.1989488, -0.0234098, 0.0041248, -0.0018054, -0.0007638, - 0.0013815, -0.0000274, -0.0000066, 0.0000026, 0.0005603, - -0.0069856, -0.3343640, 0.3619419, -1.0308796, -0.0478185, - -0.0057128, 0.0013636, -0.0006235, 0.0004247, -0.0000690, - 0.0000572, -0.0000600, 0.0022794, 0.0083947, 0.0305705, - 0.4190687, 0.3222736, 0.1697066, 0.1413863, 0.0061150, - -0.0012427, 0.0002781, -0.0000296, -0.0214418, 0.0272206, - 0.3529747, 0.3540776, -0.2089693, -1.1061964, -0.1136923, - 0.0054368, -0.0019461, -0.0008477, 0.0017937, -0.0000659, - -0.0000040, 0.0000013, 0.0004547, -0.0055788, -0.1557195, - 0.1264945, -0.4508831, 0.1484171, 0.6218901, 0.3532486, - 0.0342938, -0.0070916, 0.0009196, -0.0004752, 0.0004829, - -0.0005038, -0.0018472, -0.0037541, -0.1952983, -0.0512190, - -0.2330723, 0.0132937, 0.5175289, 0.5074630, 0.1139282, - 0.0004400, -0.0109649, 0.0143562, 0.1593518, 0.1042361, - -0.1949356, -0.6559897, 0.2567280, 0.6508623, 0.3570156, - -0.0309854, 0.0733090, -0.0042461, 0.0002261, -0.0000733, - 0.0002303, -0.0028302, -0.0625881, 0.0348453, -0.1507849, - 0.1280222, 0.4043434, 0.4971943, -0.5965134, -0.7336304, - -0.1242625, -0.0020209, 0.0010183, 0.0052125, -0.0069221, - -0.0710107, -0.0253196, 0.1352329, 0.3253140, -0.3311350, - -0.4201703, -0.6425591, 0.2119884, 1.2468001, 0.0778633, - -0.0001673, 0.0001919, 0.0000663, -0.0008089, -0.0172243, - 0.0084699, -0.0381096, 0.0420871, 0.1274679, 0.1719594, - -0.2735728, -0.2008144, -0.3239087, 0.2157742, 1.0076695, - -0.0016623, 0.0021770, 0.0230051, 0.0087925, -0.0469837, - -0.1106717, 0.1267670, 0.1496132, 0.2607673, -0.0498818, - -0.6179784, -0.3961626, 1.3445521, 0.0005651}, + 0.0005603, 0.0004547, 0.0002303, 0.0000663, -0.0069856, + -0.0055788, -0.0028302, -0.0008089, -0.3343640, -0.1557195, + -0.0625881, -0.0172243, 0.3619419, 0.1264945, 0.0348453, + 0.0084699, -1.0308796, -0.4508831, -0.1507849, -0.0381096, + -0.0478185, 0.1484171, 0.1280222, 0.0420871, -0.0057128, + 0.6218901, 0.4043434, 0.1274679, 0.0013636, 0.3532486, + 0.4971943, 0.1719594, -0.0006235, 0.0342938, -0.5965134, + -0.2735728, 0.0004247, -0.0070916, -0.7336304, -0.2008144, + -0.0000690, 0.0009196, -0.1242625, -0.3239087, 0.0000572, + -0.0004752, -0.0020209, 0.2157742, -0.0000600, 0.0004829, + 0.0010183, 1.0076695}, std::vector{3, 3, 3, 2}, std::vector{3, 3, 3, 0}), SlaterTypeAtomicShell( 2, @@ -3639,35 +2340,11 @@ static const std::map k99l_cation{ 3.165614, 2.193029, 1.092702}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, std::vector{ - 0.0116119, -0.0173849, -0.9654298, -0.1028935, -0.1132982, - 0.1989488, -0.0234098, 0.0041248, -0.0018054, -0.0007638, - 0.0013815, -0.0000274, -0.0000066, 0.0000026, 0.0005603, - -0.0069856, -0.3343640, 0.3619419, -1.0308796, -0.0478185, - -0.0057128, 0.0013636, -0.0006235, 0.0004247, -0.0000690, - 0.0000572, -0.0000600, 0.0022794, 0.0083947, 0.0305705, - 0.4190687, 0.3222736, 0.1697066, 0.1413863, 0.0061150, - -0.0012427, 0.0002781, -0.0000296, -0.0214418, 0.0272206, - 0.3529747, 0.3540776, -0.2089693, -1.1061964, -0.1136923, - 0.0054368, -0.0019461, -0.0008477, 0.0017937, -0.0000659, - -0.0000040, 0.0000013, 0.0004547, -0.0055788, -0.1557195, - 0.1264945, -0.4508831, 0.1484171, 0.6218901, 0.3532486, - 0.0342938, -0.0070916, 0.0009196, -0.0004752, 0.0004829, - -0.0005038, -0.0018472, -0.0037541, -0.1952983, -0.0512190, - -0.2330723, 0.0132937, 0.5175289, 0.5074630, 0.1139282, - 0.0004400, -0.0109649, 0.0143562, 0.1593518, 0.1042361, - -0.1949356, -0.6559897, 0.2567280, 0.6508623, 0.3570156, - -0.0309854, 0.0733090, -0.0042461, 0.0002261, -0.0000733, - 0.0002303, -0.0028302, -0.0625881, 0.0348453, -0.1507849, - 0.1280222, 0.4043434, 0.4971943, -0.5965134, -0.7336304, - -0.1242625, -0.0020209, 0.0010183, 0.0052125, -0.0069221, - -0.0710107, -0.0253196, 0.1352329, 0.3253140, -0.3311350, - -0.4201703, -0.6425591, 0.2119884, 1.2468001, 0.0778633, - -0.0001673, 0.0001919, 0.0000663, -0.0008089, -0.0172243, - 0.0084699, -0.0381096, 0.0420871, 0.1274679, 0.1719594, - -0.2735728, -0.2008144, -0.3239087, 0.2157742, 1.0076695, - -0.0016623, 0.0021770, 0.0230051, 0.0087925, -0.0469837, - -0.1106717, 0.1267670, 0.1496132, 0.2607673, -0.0498818, - -0.6179784, -0.3961626, 1.3445521, 0.0005651}, + 0.0022794, -0.0005038, 0.0083947, -0.0018472, 0.0305705, + -0.0037541, 0.4190687, -0.1952983, 0.3222736, -0.0512190, + 0.1697066, -0.2330723, 0.1413863, 0.0132937, 0.0061150, + 0.5175289, -0.0012427, 0.5074630, 0.0002781, 0.1139282, + -0.0000296, 0.0004400}, std::vector{5, 5}, std::vector{5, 5})})}, {52, SlaterTypeAtom( @@ -3687,35 +2364,20 @@ static const std::map k99l_cation{ 1.441928, 1.173846}, std::vector{1, 3, 1, 4, 2, 3, 2, 4, 4, 4, 2, 3, 2, 3}, std::vector{ - 0.0123692, -0.0178768, -0.9638307, -0.1092143, -0.1331600, - 0.2310013, -0.0294586, 0.0039079, -0.0017628, -0.0006921, - 0.0012756, -0.0000090, -0.0000078, 0.0000028, 0.0006998, - -0.0072973, -0.3319198, 0.3218415, -0.9792461, -0.0657524, - -0.0051151, 0.0010890, -0.0004324, 0.0003078, -0.0000719, - 0.0000245, -0.0000132, 0.0028920, 0.0103667, 0.0448264, - 0.4138810, 0.1738343, 0.3117967, 0.1361438, 0.0045394, - -0.0007452, 0.0001132, -0.0000173, -0.0209484, 0.0262496, - 0.3512243, 0.3531079, -0.2076912, -1.0767087, -0.1358250, - 0.0021674, -0.0007888, -0.0002739, 0.0008198, -0.0000534, - 0.0000002, -0.0000007, 0.0005841, -0.0060449, -0.1558140, - 0.1054918, -0.4286083, 0.1350201, 0.6209780, 0.3549311, - 0.0390623, -0.0052126, 0.0010431, -0.0002654, 0.0001289, - -0.0006035, -0.0021475, -0.0058475, -0.2132586, 0.0194842, - -0.2841288, -0.0059267, 0.5698709, 0.5068548, 0.0665784, - -0.0001401, -0.0107535, 0.0138996, 0.1591626, 0.1047102, - -0.2115460, -0.6258428, 0.2231436, 0.6393538, 0.3837744, - -0.0347745, 0.0851227, -0.0043561, 0.0000746, -0.0000282, - -0.0003038, 0.0031386, 0.0637800, -0.0264983, 0.1453117, - -0.1238806, -0.4102726, -0.5042863, 0.4845411, 0.8734083, - 0.1064180, -0.0002962, 0.0003966, 0.0052518, -0.0069153, - -0.0719797, -0.0225034, 0.1612041, 0.3094931, -0.3214480, - -0.4123160, -0.6519567, 0.2990226, 1.1093529, 0.1179949, - 0.0002796, 0.0001624, 0.0000899, -0.0008994, -0.0186065, - 0.0071787, -0.0393839, 0.0429125, 0.1380763, 0.1837167, - -0.2471212, -0.3016634, -0.4071339, 1.4106682, -0.1044193, - -0.0017675, 0.0023076, 0.0243631, 0.0073338, -0.0597461, - -0.1093386, 0.1297798, 0.1515744, 0.2773152, -0.0663234, - -0.5781060, -0.4801761, 1.3736657, 0.0041990}, + 0.0123692, -0.0209484, -0.0107535, 0.0052518, -0.0017675, + -0.0178768, 0.0262496, 0.0138996, -0.0069153, 0.0023076, + -0.9638307, 0.3512243, 0.1591626, -0.0719797, 0.0243631, + -0.1092143, 0.3531079, 0.1047102, -0.0225034, 0.0073338, + -0.1331600, -0.2076912, -0.2115460, 0.1612041, -0.0597461, + 0.2310013, -1.0767087, -0.6258428, 0.3094931, -0.1093386, + -0.0294586, -0.1358250, 0.2231436, -0.3214480, 0.1297798, + 0.0039079, 0.0021674, 0.6393538, -0.4123160, 0.1515744, + -0.0017628, -0.0007888, 0.3837744, -0.6519567, 0.2773152, + -0.0006921, -0.0002739, -0.0347745, 0.2990226, -0.0663234, + 0.0012756, 0.0008198, 0.0851227, 1.1093529, -0.5781060, + -0.0000090, -0.0000534, -0.0043561, 0.1179949, -0.4801761, + -0.0000078, 0.0000002, 0.0000746, 0.0002796, 1.3736657, + 0.0000028, -0.0000007, -0.0000282, 0.0001624, 0.0041990}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -3726,35 +2388,17 @@ static const std::map k99l_cation{ 1.173846}, std::vector{2, 4, 2, 4, 3, 4, 4, 4, 2, 3, 3, 2, 3}, std::vector{ - 0.0123692, -0.0178768, -0.9638307, -0.1092143, -0.1331600, - 0.2310013, -0.0294586, 0.0039079, -0.0017628, -0.0006921, - 0.0012756, -0.0000090, -0.0000078, 0.0000028, 0.0006998, - -0.0072973, -0.3319198, 0.3218415, -0.9792461, -0.0657524, - -0.0051151, 0.0010890, -0.0004324, 0.0003078, -0.0000719, - 0.0000245, -0.0000132, 0.0028920, 0.0103667, 0.0448264, - 0.4138810, 0.1738343, 0.3117967, 0.1361438, 0.0045394, - -0.0007452, 0.0001132, -0.0000173, -0.0209484, 0.0262496, - 0.3512243, 0.3531079, -0.2076912, -1.0767087, -0.1358250, - 0.0021674, -0.0007888, -0.0002739, 0.0008198, -0.0000534, - 0.0000002, -0.0000007, 0.0005841, -0.0060449, -0.1558140, - 0.1054918, -0.4286083, 0.1350201, 0.6209780, 0.3549311, - 0.0390623, -0.0052126, 0.0010431, -0.0002654, 0.0001289, - -0.0006035, -0.0021475, -0.0058475, -0.2132586, 0.0194842, - -0.2841288, -0.0059267, 0.5698709, 0.5068548, 0.0665784, - -0.0001401, -0.0107535, 0.0138996, 0.1591626, 0.1047102, - -0.2115460, -0.6258428, 0.2231436, 0.6393538, 0.3837744, - -0.0347745, 0.0851227, -0.0043561, 0.0000746, -0.0000282, - -0.0003038, 0.0031386, 0.0637800, -0.0264983, 0.1453117, - -0.1238806, -0.4102726, -0.5042863, 0.4845411, 0.8734083, - 0.1064180, -0.0002962, 0.0003966, 0.0052518, -0.0069153, - -0.0719797, -0.0225034, 0.1612041, 0.3094931, -0.3214480, - -0.4123160, -0.6519567, 0.2990226, 1.1093529, 0.1179949, - 0.0002796, 0.0001624, 0.0000899, -0.0008994, -0.0186065, - 0.0071787, -0.0393839, 0.0429125, 0.1380763, 0.1837167, - -0.2471212, -0.3016634, -0.4071339, 1.4106682, -0.1044193, - -0.0017675, 0.0023076, 0.0243631, 0.0073338, -0.0597461, - -0.1093386, 0.1297798, 0.1515744, 0.2773152, -0.0663234, - -0.5781060, -0.4801761, 1.3736657, 0.0041990}, + 0.0006998, 0.0005841, -0.0003038, 0.0000899, -0.0072973, + -0.0060449, 0.0031386, -0.0008994, -0.3319198, -0.1558140, + 0.0637800, -0.0186065, 0.3218415, 0.1054918, -0.0264983, + 0.0071787, -0.9792461, -0.4286083, 0.1453117, -0.0393839, + -0.0657524, 0.1350201, -0.1238806, 0.0429125, -0.0051151, + 0.6209780, -0.4102726, 0.1380763, 0.0010890, 0.3549311, + -0.5042863, 0.1837167, -0.0004324, 0.0390623, 0.4845411, + -0.2471212, 0.0003078, -0.0052126, 0.8734083, -0.3016634, + -0.0000719, 0.0010431, 0.1064180, -0.4071339, 0.0000245, + -0.0002654, -0.0002962, 1.4106682, -0.0000132, 0.0001289, + 0.0003966, -0.1044193}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 0}), SlaterTypeAtomicShell( 2, @@ -3763,35 +2407,11 @@ static const std::map k99l_cation{ 3.251366, 2.176784, 1.173846}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, std::vector{ - 0.0123692, -0.0178768, -0.9638307, -0.1092143, -0.1331600, - 0.2310013, -0.0294586, 0.0039079, -0.0017628, -0.0006921, - 0.0012756, -0.0000090, -0.0000078, 0.0000028, 0.0006998, - -0.0072973, -0.3319198, 0.3218415, -0.9792461, -0.0657524, - -0.0051151, 0.0010890, -0.0004324, 0.0003078, -0.0000719, - 0.0000245, -0.0000132, 0.0028920, 0.0103667, 0.0448264, - 0.4138810, 0.1738343, 0.3117967, 0.1361438, 0.0045394, - -0.0007452, 0.0001132, -0.0000173, -0.0209484, 0.0262496, - 0.3512243, 0.3531079, -0.2076912, -1.0767087, -0.1358250, - 0.0021674, -0.0007888, -0.0002739, 0.0008198, -0.0000534, - 0.0000002, -0.0000007, 0.0005841, -0.0060449, -0.1558140, - 0.1054918, -0.4286083, 0.1350201, 0.6209780, 0.3549311, - 0.0390623, -0.0052126, 0.0010431, -0.0002654, 0.0001289, - -0.0006035, -0.0021475, -0.0058475, -0.2132586, 0.0194842, - -0.2841288, -0.0059267, 0.5698709, 0.5068548, 0.0665784, - -0.0001401, -0.0107535, 0.0138996, 0.1591626, 0.1047102, - -0.2115460, -0.6258428, 0.2231436, 0.6393538, 0.3837744, - -0.0347745, 0.0851227, -0.0043561, 0.0000746, -0.0000282, - -0.0003038, 0.0031386, 0.0637800, -0.0264983, 0.1453117, - -0.1238806, -0.4102726, -0.5042863, 0.4845411, 0.8734083, - 0.1064180, -0.0002962, 0.0003966, 0.0052518, -0.0069153, - -0.0719797, -0.0225034, 0.1612041, 0.3094931, -0.3214480, - -0.4123160, -0.6519567, 0.2990226, 1.1093529, 0.1179949, - 0.0002796, 0.0001624, 0.0000899, -0.0008994, -0.0186065, - 0.0071787, -0.0393839, 0.0429125, 0.1380763, 0.1837167, - -0.2471212, -0.3016634, -0.4071339, 1.4106682, -0.1044193, - -0.0017675, 0.0023076, 0.0243631, 0.0073338, -0.0597461, - -0.1093386, 0.1297798, 0.1515744, 0.2773152, -0.0663234, - -0.5781060, -0.4801761, 1.3736657, 0.0041990}, + 0.0028920, -0.0006035, 0.0103667, -0.0021475, 0.0448264, + -0.0058475, 0.4138810, -0.2132586, 0.1738343, 0.0194842, + 0.3117967, -0.2841288, 0.1361438, -0.0059267, 0.0045394, + 0.5698709, -0.0007452, 0.5068548, 0.0001132, 0.0665784, + -0.0000173, -0.0001401}, std::vector{5, 5}, std::vector{5, 5})})}, {53, SlaterTypeAtom( @@ -3811,35 +2431,20 @@ static const std::map k99l_cation{ 1.546919, 1.205350}, std::vector{1, 3, 1, 4, 2, 3, 2, 4, 4, 2, 4, 3, 2, 3}, std::vector{ - 0.0121177, -0.0177550, -0.9641131, -0.1083059, -0.1228957, - 0.2170969, -0.0275157, 0.0037404, -0.0022116, 0.0016139, - -0.0003047, 0.0001247, -0.0000133, 0.0000040, 0.0010124, - -0.0085561, -0.3288613, 0.3571027, -1.0193308, -0.0597356, - -0.0059199, 0.0017021, -0.0009544, 0.0003072, -0.0000671, - 0.0000137, -0.0000069, 0.0027957, 0.0097982, 0.0419619, - 0.4812522, 0.0262984, 0.3922233, 0.1348872, 0.0025978, - -0.0001471, -0.0000723, 0.0000076, -0.0207324, 0.0264097, - 0.3516209, 0.3594009, -0.2008652, -1.1069577, -0.1214900, - 0.0029063, -0.0013585, 0.0012441, -0.0000566, 0.0000382, - -0.0000088, 0.0000017, 0.0007733, -0.0065209, -0.1559999, - 0.1214907, -0.4563591, 0.1279594, 0.5886482, 0.3494954, - 0.0829194, -0.0000684, 0.0004521, -0.0001155, 0.0000335, - -0.0006319, -0.0022166, -0.0063956, -0.2515393, 0.1121274, - -0.3476807, -0.0067565, 0.6285412, 0.4680188, 0.0448103, - -0.0000061, -0.0106515, 0.0139807, 0.1598894, 0.1084710, - -0.2009195, -0.6584985, 0.2448272, 0.7015212, 0.3225209, - 0.0414924, 0.0015184, 0.0000342, -0.0000710, 0.0000021, - -0.0004060, 0.0034459, 0.0648998, -0.0299992, 0.1575180, - -0.1230928, -0.3891740, -0.4984535, 0.2555826, 1.0065627, - 0.1806590, 0.0026251, -0.0001878, 0.0052914, -0.0070738, - -0.0732301, -0.0211268, 0.1880442, 0.3547063, -0.5368859, - -0.6231465, -0.7957554, 1.1441542, 0.6729804, 0.2182860, - 0.0005657, 0.0001858, 0.0001305, -0.0011021, -0.0193362, - 0.0061948, -0.0398059, 0.0498736, 0.1460453, 0.2017700, - -0.1840762, -0.3549652, -0.4357309, 1.2417183, 0.0589944, - -0.0018596, 0.0024700, 0.0257338, 0.0063415, -0.0762878, - -0.1325452, 0.2390178, 0.2554965, 0.3638283, -0.5854768, - -0.2252477, -0.6227461, 1.3996221, 0.0075751}, + 0.0121177, -0.0207324, -0.0106515, 0.0052914, -0.0018596, + -0.0177550, 0.0264097, 0.0139807, -0.0070738, 0.0024700, + -0.9641131, 0.3516209, 0.1598894, -0.0732301, 0.0257338, + -0.1083059, 0.3594009, 0.1084710, -0.0211268, 0.0063415, + -0.1228957, -0.2008652, -0.2009195, 0.1880442, -0.0762878, + 0.2170969, -1.1069577, -0.6584985, 0.3547063, -0.1325452, + -0.0275157, -0.1214900, 0.2448272, -0.5368859, 0.2390178, + 0.0037404, 0.0029063, 0.7015212, -0.6231465, 0.2554965, + -0.0022116, -0.0013585, 0.3225209, -0.7957554, 0.3638283, + 0.0016139, 0.0012441, 0.0414924, 1.1441542, -0.5854768, + -0.0003047, -0.0000566, 0.0015184, 0.6729804, -0.2252477, + 0.0001247, 0.0000382, 0.0000342, 0.2182860, -0.6227461, + -0.0000133, -0.0000088, -0.0000710, 0.0005657, 1.3996221, + 0.0000040, 0.0000017, 0.0000021, 0.0001858, 0.0075751}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -3850,35 +2455,17 @@ static const std::map k99l_cation{ 1.205350}, std::vector{2, 4, 2, 4, 3, 4, 4, 4, 2, 3, 3, 2, 3}, std::vector{ - 0.0121177, -0.0177550, -0.9641131, -0.1083059, -0.1228957, - 0.2170969, -0.0275157, 0.0037404, -0.0022116, 0.0016139, - -0.0003047, 0.0001247, -0.0000133, 0.0000040, 0.0010124, - -0.0085561, -0.3288613, 0.3571027, -1.0193308, -0.0597356, - -0.0059199, 0.0017021, -0.0009544, 0.0003072, -0.0000671, - 0.0000137, -0.0000069, 0.0027957, 0.0097982, 0.0419619, - 0.4812522, 0.0262984, 0.3922233, 0.1348872, 0.0025978, - -0.0001471, -0.0000723, 0.0000076, -0.0207324, 0.0264097, - 0.3516209, 0.3594009, -0.2008652, -1.1069577, -0.1214900, - 0.0029063, -0.0013585, 0.0012441, -0.0000566, 0.0000382, - -0.0000088, 0.0000017, 0.0007733, -0.0065209, -0.1559999, - 0.1214907, -0.4563591, 0.1279594, 0.5886482, 0.3494954, - 0.0829194, -0.0000684, 0.0004521, -0.0001155, 0.0000335, - -0.0006319, -0.0022166, -0.0063956, -0.2515393, 0.1121274, - -0.3476807, -0.0067565, 0.6285412, 0.4680188, 0.0448103, - -0.0000061, -0.0106515, 0.0139807, 0.1598894, 0.1084710, - -0.2009195, -0.6584985, 0.2448272, 0.7015212, 0.3225209, - 0.0414924, 0.0015184, 0.0000342, -0.0000710, 0.0000021, - -0.0004060, 0.0034459, 0.0648998, -0.0299992, 0.1575180, - -0.1230928, -0.3891740, -0.4984535, 0.2555826, 1.0065627, - 0.1806590, 0.0026251, -0.0001878, 0.0052914, -0.0070738, - -0.0732301, -0.0211268, 0.1880442, 0.3547063, -0.5368859, - -0.6231465, -0.7957554, 1.1441542, 0.6729804, 0.2182860, - 0.0005657, 0.0001858, 0.0001305, -0.0011021, -0.0193362, - 0.0061948, -0.0398059, 0.0498736, 0.1460453, 0.2017700, - -0.1840762, -0.3549652, -0.4357309, 1.2417183, 0.0589944, - -0.0018596, 0.0024700, 0.0257338, 0.0063415, -0.0762878, - -0.1325452, 0.2390178, 0.2554965, 0.3638283, -0.5854768, - -0.2252477, -0.6227461, 1.3996221, 0.0075751}, + 0.0010124, 0.0007733, -0.0004060, 0.0001305, -0.0085561, + -0.0065209, 0.0034459, -0.0011021, -0.3288613, -0.1559999, + 0.0648998, -0.0193362, 0.3571027, 0.1214907, -0.0299992, + 0.0061948, -1.0193308, -0.4563591, 0.1575180, -0.0398059, + -0.0597356, 0.1279594, -0.1230928, 0.0498736, -0.0059199, + 0.5886482, -0.3891740, 0.1460453, 0.0017021, 0.3494954, + -0.4984535, 0.2017700, -0.0009544, 0.0829194, 0.2555826, + -0.1840762, 0.0003072, -0.0000684, 1.0065627, -0.3549652, + -0.0000671, 0.0004521, 0.1806590, -0.4357309, 0.0000137, + -0.0001155, 0.0026251, 1.2417183, -0.0000069, 0.0000335, + -0.0001878, 0.0589944}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 1}), SlaterTypeAtomicShell( 2, @@ -3887,33 +2474,9 @@ static const std::map k99l_cation{ 3.350299, 2.218200, 1.205350}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, std::vector{ - 0.0121177, -0.0177550, -0.9641131, -0.1083059, -0.1228957, - 0.2170969, -0.0275157, 0.0037404, -0.0022116, 0.0016139, - -0.0003047, 0.0001247, -0.0000133, 0.0000040, 0.0010124, - -0.0085561, -0.3288613, 0.3571027, -1.0193308, -0.0597356, - -0.0059199, 0.0017021, -0.0009544, 0.0003072, -0.0000671, - 0.0000137, -0.0000069, 0.0027957, 0.0097982, 0.0419619, - 0.4812522, 0.0262984, 0.3922233, 0.1348872, 0.0025978, - -0.0001471, -0.0000723, 0.0000076, -0.0207324, 0.0264097, - 0.3516209, 0.3594009, -0.2008652, -1.1069577, -0.1214900, - 0.0029063, -0.0013585, 0.0012441, -0.0000566, 0.0000382, - -0.0000088, 0.0000017, 0.0007733, -0.0065209, -0.1559999, - 0.1214907, -0.4563591, 0.1279594, 0.5886482, 0.3494954, - 0.0829194, -0.0000684, 0.0004521, -0.0001155, 0.0000335, - -0.0006319, -0.0022166, -0.0063956, -0.2515393, 0.1121274, - -0.3476807, -0.0067565, 0.6285412, 0.4680188, 0.0448103, - -0.0000061, -0.0106515, 0.0139807, 0.1598894, 0.1084710, - -0.2009195, -0.6584985, 0.2448272, 0.7015212, 0.3225209, - 0.0414924, 0.0015184, 0.0000342, -0.0000710, 0.0000021, - -0.0004060, 0.0034459, 0.0648998, -0.0299992, 0.1575180, - -0.1230928, -0.3891740, -0.4984535, 0.2555826, 1.0065627, - 0.1806590, 0.0026251, -0.0001878, 0.0052914, -0.0070738, - -0.0732301, -0.0211268, 0.1880442, 0.3547063, -0.5368859, - -0.6231465, -0.7957554, 1.1441542, 0.6729804, 0.2182860, - 0.0005657, 0.0001858, 0.0001305, -0.0011021, -0.0193362, - 0.0061948, -0.0398059, 0.0498736, 0.1460453, 0.2017700, - -0.1840762, -0.3549652, -0.4357309, 1.2417183, 0.0589944, - -0.0018596, 0.0024700, 0.0257338, 0.0063415, -0.0762878, - -0.1325452, 0.2390178, 0.2554965, 0.3638283, -0.5854768, - -0.2252477, -0.6227461, 1.3996221, 0.0075751}, + 0.0027957, -0.0006319, 0.0097982, -0.0022166, 0.0419619, + -0.0063956, 0.4812522, -0.2515393, 0.0262984, 0.1121274, + 0.3922233, -0.3476807, 0.1348872, -0.0067565, 0.0025978, + 0.6285412, -0.0001471, 0.4680188, -0.0000723, 0.0448103, + 0.0000076, -0.0000061}, std::vector{5, 5}, std::vector{5, 5})})}}; diff --git a/include/integratorxx/atomic_densities/k99l_neutral.cpp b/include/integratorxx/atomic_densities/k99l_neutral.cpp index 3761085..419ce89 100644 --- a/include/integratorxx/atomic_densities/k99l_neutral.cpp +++ b/include/integratorxx/atomic_densities/k99l_neutral.cpp @@ -47,9 +47,9 @@ static const std::map k99l_neutral{ 1.555772, 0.889955, 0.637402, 0.626614}, std::vector{1, 1, 1, 1, 1, 1, 2, 1}, std::vector{ - 0.0014270, -0.0514718, -0.1471640, -0.8105589, -0.0077788, - 0.0004098, -0.0005029, -0.0002691, 0.0002728, -0.0059858, - -0.0400549, -0.0273618, -0.1448297, -0.6053390, 0.5955827, + 0.0014270, 0.0002728, -0.0514718, -0.0059858, -0.1471640, + -0.0400549, -0.8105589, -0.0273618, -0.0077788, -0.1448297, + 0.0004098, -0.6053390, -0.0005029, 0.5955827, -0.0002691, 0.9979831}, std::vector{1, 1}, std::vector{1, 0})})}, {4, @@ -68,9 +68,9 @@ static const std::map k99l_neutral{ 2.349757, 1.406429, 0.821620, 0.786473}, std::vector{1, 1, 1, 1, 1, 1, 2, 1}, std::vector{ - -0.0024917, 0.0314015, 0.0849694, 0.8685562, 0.0315855, - -0.0035284, -0.0004149, 0.0012299, 0.0004442, -0.0030990, - -0.0367056, 0.0138910, -0.3598016, -0.2563459, 0.2434108, + -0.0024917, 0.0004442, 0.0314015, -0.0030990, 0.0849694, + -0.0367056, 0.8685562, 0.0138910, 0.0315855, -0.3598016, + -0.0035284, -0.2563459, -0.0004149, 0.2434108, 0.0012299, 1.1150995}, std::vector{1, 1}, std::vector{1, 1})})}, {5, @@ -89,23 +89,18 @@ static const std::map k99l_neutral{ 2.488602, 1.642523, 0.991698, 0.787218}, std::vector{2, 1, 2, 1, 1, 2, 1, 1}, std::vector{ - -0.0005529, -0.2350117, -0.1508924, -0.6421165, -0.0011507, - -0.0008611, 0.0004712, -0.0002323, 0.0000599, 0.0113751, - 0.0095096, 0.1647518, 0.3367860, 0.4099162, 0.1329396, - -0.0001239, 0.0122241, 0.0355967, -0.1987214, -0.5378967, - -0.1199728, 1.4382402, 0.0299258}, + -0.0005529, -0.0001239, -0.2350117, 0.0122241, -0.1508924, + 0.0355967, -0.6421165, -0.1987214, -0.0011507, -0.5378967, + -0.0008611, -0.1199728, 0.0004712, 1.4382402, -0.0002323, + 0.0299258}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, std::vector{12.135370, 5.508493, 3.930298, 2.034395, 1.301082, 0.919434, 0.787218}, std::vector{3, 2, 3, 2, 2, 2, 2}, - std::vector{ - -0.0005529, -0.2350117, -0.1508924, -0.6421165, -0.0011507, - -0.0008611, 0.0004712, -0.0002323, 0.0000599, 0.0113751, - 0.0095096, 0.1647518, 0.3367860, 0.4099162, 0.1329396, - -0.0001239, 0.0122241, 0.0355967, -0.1987214, -0.5378967, - -0.1199728, 1.4382402, 0.0299258}, + std::vector{0.0000599, 0.0113751, 0.0095096, 0.1647518, + 0.3367860, 0.4099162, 0.1329396}, std::vector{1}, std::vector{0})})}, {6, SlaterTypeAtom( @@ -123,23 +118,18 @@ static const std::map k99l_neutral{ 3.276630, 2.270243, 1.192963, 0.930957}, std::vector{2, 1, 2, 1, 1, 2, 1, 1}, std::vector{ - -0.0005490, -0.2240196, -0.1458182, -0.6531614, -0.0040799, - -0.0011082, -0.0002033, -0.0000658, 0.0000552, 0.0137471, - 0.0162926, 0.2011747, 0.3651183, 0.3811596, 0.0951923, - -0.0001371, 0.0125129, 0.0314257, -0.1900434, -0.4731413, - -0.0222123, 1.2890026, 0.0176521}, + -0.0005490, -0.0001371, -0.2240196, 0.0125129, -0.1458182, + 0.0314257, -0.6531614, -0.1900434, -0.0040799, -0.4731413, + -0.0011082, -0.0222123, -0.0002033, 1.2890026, -0.0000658, + 0.0176521}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, std::vector{15.083626, 6.565676, 4.729110, 2.494494, 1.601933, 1.123315, 0.930957}, std::vector{3, 2, 3, 2, 2, 2, 2}, - std::vector{ - -0.0005490, -0.2240196, -0.1458182, -0.6531614, -0.0040799, - -0.0011082, -0.0002033, -0.0000658, 0.0000552, 0.0137471, - 0.0162926, 0.2011747, 0.3651183, 0.3811596, 0.0951923, - -0.0001371, 0.0125129, 0.0314257, -0.1900434, -0.4731413, - -0.0222123, 1.2890026, 0.0176521}, + std::vector{0.0000552, 0.0137471, 0.0162926, 0.2011747, + 0.3651183, 0.3811596, 0.0951923}, std::vector{2}, std::vector{0})})}, {7, SlaterTypeAtom( @@ -157,23 +147,18 @@ static const std::map k99l_neutral{ 3.948957, 2.648617, 1.406521, 1.065447}, std::vector{2, 1, 2, 1, 1, 2, 1, 1}, std::vector{ - -0.0005456, -0.1970483, -0.1281924, -0.6885659, -0.0102852, - -0.0012032, -0.0003913, -0.0000291, 0.0000533, 0.0160353, - 0.0221910, 0.2314394, 0.3844061, 0.3515842, 0.0723077, - -0.0001302, 0.0186923, 0.0337130, -0.2066322, -0.4498099, - 0.0126996, 1.2313602, 0.0261302}, + -0.0005456, -0.0001302, -0.1970483, 0.0186923, -0.1281924, + 0.0337130, -0.6885659, -0.2066322, -0.0102852, -0.4498099, + -0.0012032, 0.0126996, -0.0003913, 1.2313602, -0.0000291, + 0.0261302}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, std::vector{17.587523, 7.584576, 5.559658, 2.932934, 1.874157, 1.306305, 1.065447}, std::vector{3, 2, 3, 2, 2, 2, 2}, - std::vector{ - -0.0005456, -0.1970483, -0.1281924, -0.6885659, -0.0102852, - -0.0012032, -0.0003913, -0.0000291, 0.0000533, 0.0160353, - 0.0221910, 0.2314394, 0.3844061, 0.3515842, 0.0723077, - -0.0001302, 0.0186923, 0.0337130, -0.2066322, -0.4498099, - 0.0126996, 1.2313602, 0.0261302}, + std::vector{0.0000533, 0.0160353, 0.0221910, 0.2314394, + 0.3844061, 0.3515842, 0.0723077}, std::vector{3}, std::vector{0})})}, {8, SlaterTypeAtom( @@ -191,23 +176,18 @@ static const std::map k99l_neutral{ 4.804646, 2.785958, 1.606267, 1.124194}, std::vector{2, 1, 2, 1, 1, 2, 1, 1}, std::vector{ - -0.0004756, -0.1852813, -0.1195096, -0.6980503, -0.0198704, - -0.0014337, -0.0000556, -0.0001180, 0.0000481, 0.0171803, - 0.0268010, 0.2528558, 0.3853260, 0.3433520, 0.0652167, - -0.0001236, 0.0164417, 0.0288443, -0.1793400, -0.4384450, - 0.0752410, 1.1524847, 0.0142550}, + -0.0004756, -0.0001236, -0.1852813, 0.0164417, -0.1195096, + 0.0288443, -0.6980503, -0.1793400, -0.0198704, -0.4384450, + -0.0014337, 0.0752410, -0.0000556, 1.1524847, -0.0001180, + 0.0142550}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, std::vector{20.797000, 8.661006, 6.427925, 3.402194, 2.135366, 1.425500, 1.124194}, std::vector{3, 2, 3, 2, 2, 2, 2}, - std::vector{ - -0.0004756, -0.1852813, -0.1195096, -0.6980503, -0.0198704, - -0.0014337, -0.0000556, -0.0001180, 0.0000481, 0.0171803, - 0.0268010, 0.2528558, 0.3853260, 0.3433520, 0.0652167, - -0.0001236, 0.0164417, 0.0288443, -0.1793400, -0.4384450, - 0.0752410, 1.1524847, 0.0142550}, + std::vector{0.0000481, 0.0171803, 0.0268010, 0.2528558, + 0.3853260, 0.3433520, 0.0652167}, std::vector{3}, std::vector{1})})}, {9, SlaterTypeAtom( @@ -225,23 +205,18 @@ static const std::map k99l_neutral{ 5.633450, 3.182099, 1.812284, 1.208319}, std::vector{2, 1, 2, 1, 1, 2, 1, 1}, std::vector{ - -0.0004697, -0.1659861, -0.1073798, -0.7181088, -0.0291976, - -0.0015668, -0.0001671, -0.0001024, 0.0000474, 0.0187577, - 0.0309393, 0.2700273, 0.3918133, 0.3293205, 0.0568617, - -0.0001318, 0.0120793, 0.0223256, -0.1484346, -0.4452401, - 0.1053716, 1.1104016, 0.0133407}, + -0.0004697, -0.0001318, -0.1659861, 0.0120793, -0.1073798, + 0.0223256, -0.7181088, -0.1484346, -0.0291976, -0.4452401, + -0.0015668, 0.1053716, -0.0001671, 1.1104016, -0.0001024, + 0.0133407}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, std::vector{22.939589, 9.684811, 7.284146, 3.846095, 2.385087, 1.560088, 1.208319}, std::vector{3, 2, 3, 2, 2, 2, 2}, - std::vector{ - -0.0004697, -0.1659861, -0.1073798, -0.7181088, -0.0291976, - -0.0015668, -0.0001671, -0.0001024, 0.0000474, 0.0187577, - 0.0309393, 0.2700273, 0.3918133, 0.3293205, 0.0568617, - -0.0001318, 0.0120793, 0.0223256, -0.1484346, -0.4452401, - 0.1053716, 1.1104016, 0.0133407}, + std::vector{0.0000474, 0.0187577, 0.0309393, 0.2700273, + 0.3918133, 0.3293205, 0.0568617}, std::vector{3}, std::vector{2})})}, {10, SlaterTypeAtom( @@ -261,11 +236,11 @@ static const std::map k99l_neutral{ 1.304155}, std::vector{2, 1, 2, 1, 1, 2, 1, 1}, std::vector{ - -0.0005654, -0.1341233, -0.0891954, -0.7527202, -0.0417988, - -0.0017244, -0.0002064, -0.0001014, 0.0000409, 0.0203038, - 0.0340866, 0.2801866, 0.3958489, 0.3203928, 0.0510413, - -0.0001682, 0.0046073, 0.0131200, -0.1044881, -0.4632619, - 0.1258193, 1.0809135, 0.0127644}, + -0.0005654, -0.0001682, + -0.1341233, 0.0046073, -0.0891954, + 0.0131200, -0.7527202, -0.1044881, -0.0417988, -0.4632619, + -0.0017244, 0.1258193, -0.0002064, 1.0809135, -0.0001014, + 0.0127644}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, @@ -274,12 +249,9 @@ static const std::map k99l_neutral{ 1.710436, 1.304155}, std::vector{3, 2, 3, 2, 2, 2, 2}, - std::vector{ - -0.0005654, -0.1341233, -0.0891954, -0.7527202, -0.0417988, - -0.0017244, -0.0002064, -0.0001014, 0.0000409, 0.0203038, - 0.0340866, 0.2801866, 0.3958489, 0.3203928, 0.0510413, - -0.0001682, 0.0046073, 0.0131200, -0.1044881, -0.4632619, - 0.1258193, 1.0809135, 0.0127644}, + std::vector{0.0000409, 0.0203038, 0.0340866, 0.2801866, + 0.3958489, 0.3203928, + 0.0510413}, std::vector{3}, std::vector{3})})}, {11, SlaterTypeAtom( @@ -300,29 +272,20 @@ static const std::map k99l_neutral{ 0.603494}, std::vector{2, 1, 2, 1, 1, 2, 1, 1, 2, 1}, std::vector{ - 0.0004501, 0.1721192, 0.1153891, 0.7194672, 0.0130293, - 0.0021183, 0.0011034, -0.0000575, -0.0000167, 0.0000400, - 0.0000406, 0.0261868, 0.0469221, 0.3344314, 0.4892686, - 0.1864531, 0.0006350, -0.0001077, 0.0260931, 0.0324851, - -0.2370856, -0.5048822, -0.0246135, 1.3396630, 0.0054488, - 0.0010882, -0.0022657, 0.0000179, -0.0024656, -0.0035309, - 0.0269246, 0.0833110, -0.0077460, -0.1263390, -0.3585874, - 0.8979831, 0.3366263}, + 0.0004501, -0.0001077, 0.0000179, 0.1721192, 0.0260931, + -0.0024656, 0.1153891, 0.0324851, -0.0035309, 0.7194672, + -0.2370856, 0.0269246, 0.0130293, -0.5048822, 0.0833110, + 0.0021183, -0.0246135, -0.0077460, 0.0011034, 1.3396630, + -0.1263390, -0.0000575, 0.0054488, -0.3585874, -0.0000167, + 0.0010882, 0.8979831, 0.0000400, -0.0022657, 0.3366263}, std::vector{1, 1, 1}, std::vector{1, 1, 0}), SlaterTypeAtomicShell( 1, std::vector{28.733630, 11.509522, 8.818515, 4.565004, 2.734448, 1.904519, 0.603494}, std::vector{3, 2, 3, 2, 2, 2, 2}, - std::vector{ - 0.0004501, 0.1721192, 0.1153891, 0.7194672, 0.0130293, - 0.0021183, 0.0011034, -0.0000575, -0.0000167, 0.0000400, - 0.0000406, 0.0261868, 0.0469221, 0.3344314, 0.4892686, - 0.1864531, 0.0006350, -0.0001077, 0.0260931, 0.0324851, - -0.2370856, -0.5048822, -0.0246135, 1.3396630, 0.0054488, - 0.0010882, -0.0022657, 0.0000179, -0.0024656, -0.0035309, - 0.0269246, 0.0833110, -0.0077460, -0.1263390, -0.3585874, - 0.8979831, 0.3366263}, + std::vector{0.0000406, 0.0261868, 0.0469221, 0.3344314, + 0.4892686, 0.1864531, 0.0006350}, std::vector{3}, std::vector{3})})}, {12, SlaterTypeAtom( @@ -343,29 +306,20 @@ static const std::map k99l_neutral{ 0.711410}, std::vector{2, 1, 2, 1, 1, 2, 1, 1, 2, 1}, std::vector{ - -0.0004360, -0.1729871, -0.1169158, -0.7144360, -0.0148335, - -0.0028713, -0.0011717, 0.0000626, 0.0000076, -0.0000173, - 0.0000356, 0.0286249, 0.0513208, 0.3387086, 0.5624952, - 0.0909855, 0.0006711, 0.0001304, -0.0094505, -0.0167113, - 0.1266857, 0.6252975, 0.1486317, -1.4729320, -0.0053579, - -0.0001472, 0.0003601, 0.0000306, 0.0007143, -0.0009558, - 0.0081759, 0.1267181, 0.0042013, -0.0558535, -0.6244636, - 0.5390530, 0.7823663}, + -0.0004360, 0.0001304, 0.0000306, -0.1729871, -0.0094505, + 0.0007143, -0.1169158, -0.0167113, -0.0009558, -0.7144360, + 0.1266857, 0.0081759, -0.0148335, 0.6252975, 0.1267181, + -0.0028713, 0.1486317, 0.0042013, -0.0011717, -1.4729320, + -0.0558535, 0.0000626, -0.0053579, -0.6244636, 0.0000076, + -0.0001472, 0.5390530, -0.0000173, 0.0003601, 0.7823663}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{32.077221, 12.495413, 9.644163, 5.042248, 3.070882, 2.086080, 0.711410}, std::vector{3, 2, 3, 2, 2, 2, 2}, - std::vector{ - -0.0004360, -0.1729871, -0.1169158, -0.7144360, -0.0148335, - -0.0028713, -0.0011717, 0.0000626, 0.0000076, -0.0000173, - 0.0000356, 0.0286249, 0.0513208, 0.3387086, 0.5624952, - 0.0909855, 0.0006711, 0.0001304, -0.0094505, -0.0167113, - 0.1266857, 0.6252975, 0.1486317, -1.4729320, -0.0053579, - -0.0001472, 0.0003601, 0.0000306, 0.0007143, -0.0009558, - 0.0081759, 0.1267181, 0.0042013, -0.0558535, -0.6244636, - 0.5390530, 0.7823663}, + std::vector{0.0000356, 0.0286249, 0.0513208, 0.3387086, + 0.5624952, 0.0909855, 0.0006711}, std::vector{3}, std::vector{3})})}, {13, SlaterTypeAtom( @@ -386,16 +340,12 @@ static const std::map k99l_neutral{ 0.647998}, std::vector{1, 1, 1, 2, 1, 2, 1, 1, 2, 1}, std::vector{ - 0.0016984, -0.0106334, -0.9324788, -0.0712122, -0.0047377, - -0.0037917, 0.0042404, -0.0003400, -0.0000438, 0.0000858, - -0.0000924, 0.0018114, 0.0035228, 0.1462357, 0.3034811, - 0.5033633, 0.0995579, 0.0023526, -0.0008711, 0.0002671, - -0.0006857, 0.0030978, 0.2903958, 0.1788086, 0.4039318, - -0.1398263, -1.3388160, -0.0020328, 0.0001916, -0.0005141, - 0.0000180, -0.0003532, -0.0002071, -0.0259716, -0.0684621, - -0.0224624, -0.1694494, 0.3150565, 0.7451950, 0.0230875, - -0.0001786, 0.0007977, 0.0593803, 0.0376137, 0.4131777, - 0.3590308, -0.8526617, -0.8245610, -0.6786038, 2.1291109}, + 0.0016984, -0.0006857, -0.0001786, -0.0106334, 0.0030978, + 0.0007977, -0.9324788, 0.2903958, 0.0593803, -0.0712122, + 0.1788086, 0.0376137, -0.0047377, 0.4039318, 0.4131777, + -0.0037917, -0.1398263, 0.3590308, 0.0042404, -1.3388160, + -0.8526617, -0.0003400, -0.0020328, -0.8245610, -0.0000438, + 0.0001916, -0.6786038, 0.0000858, -0.0005141, 2.1291109}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -404,16 +354,10 @@ static const std::map k99l_neutral{ 0.703112, 0.647998}, std::vector{2, 2, 2, 2, 2, 2, 2, 2, 2, 3}, std::vector{ - 0.0016984, -0.0106334, -0.9324788, -0.0712122, -0.0047377, - -0.0037917, 0.0042404, -0.0003400, -0.0000438, 0.0000858, - -0.0000924, 0.0018114, 0.0035228, 0.1462357, 0.3034811, - 0.5033633, 0.0995579, 0.0023526, -0.0008711, 0.0002671, - -0.0006857, 0.0030978, 0.2903958, 0.1788086, 0.4039318, - -0.1398263, -1.3388160, -0.0020328, 0.0001916, -0.0005141, - 0.0000180, -0.0003532, -0.0002071, -0.0259716, -0.0684621, - -0.0224624, -0.1694494, 0.3150565, 0.7451950, 0.0230875, - -0.0001786, 0.0007977, 0.0593803, 0.0376137, 0.4131777, - 0.3590308, -0.8526617, -0.8245610, -0.6786038, 2.1291109}, + -0.0000924, 0.0000180, 0.0018114, -0.0003532, 0.0035228, + -0.0002071, 0.1462357, -0.0259716, 0.3034811, -0.0684621, + 0.5033633, -0.0224624, 0.0995579, -0.1694494, 0.0023526, + 0.3150565, -0.0008711, 0.7451950, 0.0002671, 0.0230875}, std::vector{3, 1}, std::vector{3, 0})})}, {14, SlaterTypeAtom( @@ -434,19 +378,14 @@ static const std::map k99l_neutral{ 0.770863}, std::vector{1, 1, 1, 2, 1, 2, 1, 1, 1, 1}, std::vector{ - 0.0027330, -0.0101378, -0.9311367, -0.0745227, - -0.0042718, -0.0034503, 0.0037882, -0.0003537, - 0.0001180, -0.0000551, -0.0000771, 0.0019986, - 0.0027286, 0.1324846, 0.2686232, 0.5215984, - 0.1236799, 0.0026814, -0.0007868, 0.0002433, - 0.0010884, -0.0032055, -0.2917220, -0.1774382, - -0.3282571, 0.3203634, 1.0983224, 0.0013121, - 0.0012855, -0.0003025, 0.0000186, -0.0004618, - 0.0010049, -0.0298094, -0.0732137, -0.0253179, - -0.2177402, 0.3957806, 0.6899150, 0.0234931, - -0.0003241, 0.0009458, 0.0659012, 0.0416884, - 0.6266028, 0.5323327, -1.3386717, -0.8164418, - 1.6628928, -0.0327784}, + 0.0027330, 0.0010884, -0.0003241, -0.0101378, + -0.0032055, 0.0009458, -0.9311367, -0.2917220, + 0.0659012, -0.0745227, -0.1774382, 0.0416884, + -0.0042718, -0.3282571, 0.6266028, -0.0034503, + 0.3203634, 0.5323327, 0.0037882, 1.0983224, + -1.3386717, -0.0003537, 0.0013121, -0.8164418, + 0.0001180, 0.0012855, 1.6628928, -0.0000551, + -0.0003025, -0.0327784}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -457,19 +396,10 @@ static const std::map k99l_neutral{ 0.770863}, std::vector{2, 2, 2, 2, 2, 2, 2, 2, 2, 3}, std::vector{ - 0.0027330, -0.0101378, -0.9311367, -0.0745227, - -0.0042718, -0.0034503, 0.0037882, -0.0003537, - 0.0001180, -0.0000551, -0.0000771, 0.0019986, - 0.0027286, 0.1324846, 0.2686232, 0.5215984, - 0.1236799, 0.0026814, -0.0007868, 0.0002433, - 0.0010884, -0.0032055, -0.2917220, -0.1774382, - -0.3282571, 0.3203634, 1.0983224, 0.0013121, - 0.0012855, -0.0003025, 0.0000186, -0.0004618, - 0.0010049, -0.0298094, -0.0732137, -0.0253179, - -0.2177402, 0.3957806, 0.6899150, 0.0234931, - -0.0003241, 0.0009458, 0.0659012, 0.0416884, - 0.6266028, 0.5323327, -1.3386717, -0.8164418, - 1.6628928, -0.0327784}, + -0.0000771, 0.0000186, 0.0019986, -0.0004618, 0.0027286, + 0.0010049, 0.1324846, -0.0298094, 0.2686232, -0.0732137, + 0.5215984, -0.0253179, 0.1236799, -0.2177402, 0.0026814, + 0.3957806, -0.0007868, 0.6899150, 0.0002433, 0.0234931}, std::vector{3, 2}, std::vector{3, 0})})}, {15, SlaterTypeAtom( @@ -489,19 +419,14 @@ static const std::map k99l_neutral{ 0.885109}, std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1}, std::vector{ - -0.0003053, -0.2060038, -0.1348631, 0.1932441, - -0.8490745, -0.0023024, 0.0004126, -0.0001709, - 0.0000788, -0.0000352, -0.0000830, -0.0037430, - 0.1235617, 0.0793192, 0.5133664, -0.1399868, - 0.4681291, 0.0021171, -0.0005972, 0.0002485, - -0.0000832, 0.0429022, 0.0434537, 0.0832682, - -0.5222080, 0.4398440, 0.6399510, 0.0289095, - 0.0010930, -0.0000757, 0.0000233, 0.0009662, - -0.0317780, -0.0258695, -0.0918254, 0.0001315, - -0.2476404, 0.3847957, 0.5829971, 0.1655351, - 0.0000516, 0.0230913, 0.0169021, 0.0630092, - 0.1114601, 0.1136681, -0.1938357, -1.0898485, - 1.6678177, -0.0576567}, + -0.0003053, -0.0000832, 0.0000516, -0.2060038, + 0.0429022, 0.0230913, -0.1348631, 0.0434537, + 0.0169021, 0.1932441, 0.0832682, 0.0630092, + -0.8490745, -0.5222080, 0.1114601, -0.0023024, + 0.4398440, 0.1136681, 0.0004126, 0.6399510, + -0.1938357, -0.0001709, 0.0289095, -1.0898485, + 0.0000788, 0.0010930, 1.6678177, -0.0000352, + -0.0000757, -0.0576567}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -512,19 +437,10 @@ static const std::map k99l_neutral{ 0.885109}, std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2}, std::vector{ - -0.0003053, -0.2060038, -0.1348631, 0.1932441, - -0.8490745, -0.0023024, 0.0004126, -0.0001709, - 0.0000788, -0.0000352, -0.0000830, -0.0037430, - 0.1235617, 0.0793192, 0.5133664, -0.1399868, - 0.4681291, 0.0021171, -0.0005972, 0.0002485, - -0.0000832, 0.0429022, 0.0434537, 0.0832682, - -0.5222080, 0.4398440, 0.6399510, 0.0289095, - 0.0010930, -0.0000757, 0.0000233, 0.0009662, - -0.0317780, -0.0258695, -0.0918254, 0.0001315, - -0.2476404, 0.3847957, 0.5829971, 0.1655351, - 0.0000516, 0.0230913, 0.0169021, 0.0630092, - 0.1114601, 0.1136681, -0.1938357, -1.0898485, - 1.6678177, -0.0576567}, + -0.0000830, 0.0000233, -0.0037430, 0.0009662, 0.1235617, + -0.0317780, 0.0793192, -0.0258695, 0.5133664, -0.0918254, + -0.1399868, 0.0001315, 0.4681291, -0.2476404, 0.0021171, + 0.3847957, -0.0005972, 0.5829971, 0.0002485, 0.1655351}, std::vector{3, 3}, std::vector{3, 0})})}, {16, SlaterTypeAtom( @@ -544,16 +460,12 @@ static const std::map k99l_neutral{ 0.935274}, std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1}, std::vector{ - -0.0003311, -0.2185996, -0.1458971, 0.2712632, -0.8952737, - -0.0006092, -0.0004666, 0.0002312, 0.0000167, 0.0000022, - -0.0000773, -0.0034844, 0.1229454, 0.0714001, 0.5908461, - -0.1122147, 0.3682991, 0.0025488, 0.0001394, 0.0002639, - -0.0000964, 0.0340191, 0.0353772, 0.1313550, -0.5589279, - 0.5184366, 0.5633707, 0.0316144, 0.0018838, -0.0001474, - 0.0000233, 0.0009714, -0.0352972, -0.0278951, -0.0770693, - 0.0839057, -0.3602018, 0.4024984, 0.5932585, 0.1586131, - 0.0000376, 0.0034601, 0.0007431, 0.0178604, 0.2001706, - 0.1462161, -0.2861706, -1.0966241, 1.6354332, 0.0090317}, + -0.0003311, -0.0000964, 0.0000376, -0.2185996, 0.0340191, + 0.0034601, -0.1458971, 0.0353772, 0.0007431, 0.2712632, + 0.1313550, 0.0178604, -0.8952737, -0.5589279, 0.2001706, + -0.0006092, 0.5184366, 0.1462161, -0.0004666, 0.5633707, + -0.2861706, 0.0002312, 0.0316144, -1.0966241, 0.0000167, + 0.0018838, 1.6354332, 0.0000022, -0.0001474, 0.0090317}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -562,16 +474,10 @@ static const std::map k99l_neutral{ 1.197266, 0.935274}, std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2}, std::vector{ - -0.0003311, -0.2185996, -0.1458971, 0.2712632, -0.8952737, - -0.0006092, -0.0004666, 0.0002312, 0.0000167, 0.0000022, - -0.0000773, -0.0034844, 0.1229454, 0.0714001, 0.5908461, - -0.1122147, 0.3682991, 0.0025488, 0.0001394, 0.0002639, - -0.0000964, 0.0340191, 0.0353772, 0.1313550, -0.5589279, - 0.5184366, 0.5633707, 0.0316144, 0.0018838, -0.0001474, - 0.0000233, 0.0009714, -0.0352972, -0.0278951, -0.0770693, - 0.0839057, -0.3602018, 0.4024984, 0.5932585, 0.1586131, - 0.0000376, 0.0034601, 0.0007431, 0.0178604, 0.2001706, - 0.1462161, -0.2861706, -1.0966241, 1.6354332, 0.0090317}, + -0.0000773, 0.0000233, -0.0034844, 0.0009714, 0.1229454, + -0.0352972, 0.0714001, -0.0278951, 0.5908461, -0.0770693, + -0.1122147, 0.0839057, 0.3682991, -0.3602018, 0.0025488, + 0.4024984, 0.0001394, 0.5932585, 0.0002639, 0.1586131}, std::vector{3, 3}, std::vector{3, 1})})}, {17, SlaterTypeAtom( @@ -591,16 +497,12 @@ static const std::map k99l_neutral{ 1.006380}, std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1}, std::vector{ - -0.0002524, -0.1814618, -0.1155390, 0.2068512, -0.9022700, - -0.0017631, 0.0004191, -0.0000254, 0.0000530, -0.0000081, - -0.0000618, -0.0032830, 0.1185708, 0.0572152, 0.6133383, - -0.1362286, 0.3818518, 0.0021977, 0.0008173, 0.0002335, - -0.0000722, 0.0445893, 0.0426753, 0.0759190, -0.5277537, - 0.7717007, 0.3283319, 0.0097044, 0.0032987, -0.0004079, - 0.0000198, 0.0009768, -0.0369629, -0.0262659, -0.0707982, - 0.1675670, -0.4534267, 0.4593440, 0.5677005, 0.1293086, - 0.0000402, 0.0037577, 0.0006709, 0.0227232, 0.1486623, - 0.0455228, -0.4489641, -0.8603633, 1.6497514, 0.0275982}, + -0.0002524, -0.0000722, 0.0000402, -0.1814618, 0.0445893, + 0.0037577, -0.1155390, 0.0426753, 0.0006709, 0.2068512, + 0.0759190, 0.0227232, -0.9022700, -0.5277537, 0.1486623, + -0.0017631, 0.7717007, 0.0455228, 0.0004191, 0.3283319, + -0.4489641, -0.0000254, 0.0097044, -0.8603633, 0.0000530, + 0.0032987, 1.6497514, -0.0000081, -0.0004079, 0.0275982}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -609,16 +511,10 @@ static const std::map k99l_neutral{ 1.296207, 1.006380}, std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2}, std::vector{ - -0.0002524, -0.1814618, -0.1155390, 0.2068512, -0.9022700, - -0.0017631, 0.0004191, -0.0000254, 0.0000530, -0.0000081, - -0.0000618, -0.0032830, 0.1185708, 0.0572152, 0.6133383, - -0.1362286, 0.3818518, 0.0021977, 0.0008173, 0.0002335, - -0.0000722, 0.0445893, 0.0426753, 0.0759190, -0.5277537, - 0.7717007, 0.3283319, 0.0097044, 0.0032987, -0.0004079, - 0.0000198, 0.0009768, -0.0369629, -0.0262659, -0.0707982, - 0.1675670, -0.4534267, 0.4593440, 0.5677005, 0.1293086, - 0.0000402, 0.0037577, 0.0006709, 0.0227232, 0.1486623, - 0.0455228, -0.4489641, -0.8603633, 1.6497514, 0.0275982}, + -0.0000618, 0.0000198, -0.0032830, 0.0009768, 0.1185708, + -0.0369629, 0.0572152, -0.0262659, 0.6133383, -0.0707982, + -0.1362286, 0.1675670, 0.3818518, -0.4534267, 0.0021977, + 0.4593440, 0.0008173, 0.5677005, 0.0002335, 0.1293086}, std::vector{3, 3}, std::vector{3, 2})})}, {18, SlaterTypeAtom( @@ -638,16 +534,12 @@ static const std::map k99l_neutral{ 1.087214}, std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1}, std::vector{ - -0.0002716, -0.1710204, -0.1141106, 0.2067242, -0.9132755, - -0.0023696, 0.0014535, -0.0007953, 0.0001863, -0.0000528, - -0.0000613, -0.0031317, 0.1112736, 0.0425036, 0.6339220, - -0.1615644, 0.4032696, 0.0011903, -0.0000900, 0.0000414, - -0.0000726, 0.0279220, 0.0286702, 0.0504759, -0.4849957, - 0.8698150, 0.2352997, 0.0088439, 0.0035499, -0.0003098, - 0.0000202, 0.0009789, -0.0362469, -0.0220688, -0.0797423, - 0.2302612, -0.5119924, 0.4891912, 0.5535620, 0.1126417, - 0.0000359, -0.0112280, -0.0115130, -0.0092934, 0.1752091, - -0.0561490, -0.5300804, -0.6888917, 1.6573375, 0.0288341}, + -0.0002716, -0.0000726, 0.0000359, -0.1710204, 0.0279220, + -0.0112280, -0.1141106, 0.0286702, -0.0115130, 0.2067242, + 0.0504759, -0.0092934, -0.9132755, -0.4849957, 0.1752091, + -0.0023696, 0.8698150, -0.0561490, 0.0014535, 0.2352997, + -0.5300804, -0.0007953, 0.0088439, -0.6888917, 0.0001863, + 0.0035499, 1.6573375, -0.0000528, -0.0003098, 0.0288341}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -656,16 +548,10 @@ static const std::map k99l_neutral{ 1.412360, 1.087214}, std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2}, std::vector{ - -0.0002716, -0.1710204, -0.1141106, 0.2067242, -0.9132755, - -0.0023696, 0.0014535, -0.0007953, 0.0001863, -0.0000528, - -0.0000613, -0.0031317, 0.1112736, 0.0425036, 0.6339220, - -0.1615644, 0.4032696, 0.0011903, -0.0000900, 0.0000414, - -0.0000726, 0.0279220, 0.0286702, 0.0504759, -0.4849957, - 0.8698150, 0.2352997, 0.0088439, 0.0035499, -0.0003098, - 0.0000202, 0.0009789, -0.0362469, -0.0220688, -0.0797423, - 0.2302612, -0.5119924, 0.4891912, 0.5535620, 0.1126417, - 0.0000359, -0.0112280, -0.0115130, -0.0092934, 0.1752091, - -0.0561490, -0.5300804, -0.6888917, 1.6573375, 0.0288341}, + -0.0000613, 0.0000202, -0.0031317, 0.0009789, 0.1112736, + -0.0362469, 0.0425036, -0.0220688, 0.6339220, -0.0797423, + -0.1615644, 0.2302612, 0.4032696, -0.5119924, 0.0011903, + 0.4891912, -0.0000900, 0.5535620, 0.0000414, 0.1126417}, std::vector{3, 3}, std::vector{3, 3})})}, {19, SlaterTypeAtom( @@ -687,20 +573,16 @@ static const std::map k99l_neutral{ 0.555573, 0.543093}, std::vector{1, 3, 1, 3, 2, 2, 1, 1, 2, 1, 2, 1}, std::vector{ - -0.0021779, 0.0160836, 0.8188097, -0.0820494, -0.2158247, - -0.0516150, 0.4738586, 0.0002719, 0.0022252, -0.0034121, - -0.0000294, 0.0000659, 0.0000979, 0.0031928, -0.0866450, - 0.0491453, -0.6660660, -0.3268554, 0.0071913, -0.0110148, - 0.0005219, -0.0000095, 0.0018667, -0.0102939, -0.1600968, - 0.0858637, 1.0427023, 0.4336528, -0.6297128, 0.0197017, - -0.0061072, 0.0119124, 0.0000855, -0.0002013, 0.0000354, - 0.0011040, -0.0153622, 0.0620133, -0.1765320, -0.3537264, - -0.3401560, 1.3735350, 0.1055549, 0.0010773, -0.0004251, - 0.0025019, 0.0524504, -0.0473839, -0.0769891, -0.6445475, - 0.2904986, -0.9094076, 0.1553851, 1.7112623, 0.0002823, - 0.0009316, 0.0001342, -0.0007921, -0.0103128, 0.0069127, - 0.0276908, 0.0821168, -0.1213107, 0.7609340, 0.5911440, - -1.2959807, 1.4608731, -0.5367940}, + -0.0021779, 0.0018667, -0.0004251, 0.0001342, 0.0160836, + -0.0102939, 0.0025019, -0.0007921, 0.8188097, -0.1600968, + 0.0524504, -0.0103128, -0.0820494, 0.0858637, -0.0473839, + 0.0069127, -0.2158247, 1.0427023, -0.0769891, 0.0276908, + -0.0516150, 0.4336528, -0.6445475, 0.0821168, 0.4738586, + -0.6297128, 0.2904986, -0.1213107, 0.0002719, 0.0197017, + -0.9094076, 0.7609340, 0.0022252, -0.0061072, 0.1553851, + 0.5911440, -0.0034121, 0.0119124, 1.7112623, -1.2959807, + -0.0000294, 0.0000855, 0.0002823, 1.4608731, 0.0000659, + -0.0002013, 0.0009316, -0.5367940}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), SlaterTypeAtomicShell( 1, @@ -709,20 +591,10 @@ static const std::map k99l_neutral{ 1.290943, 0.543093}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, std::vector{ - -0.0021779, 0.0160836, 0.8188097, -0.0820494, -0.2158247, - -0.0516150, 0.4738586, 0.0002719, 0.0022252, -0.0034121, - -0.0000294, 0.0000659, 0.0000979, 0.0031928, -0.0866450, - 0.0491453, -0.6660660, -0.3268554, 0.0071913, -0.0110148, - 0.0005219, -0.0000095, 0.0018667, -0.0102939, -0.1600968, - 0.0858637, 1.0427023, 0.4336528, -0.6297128, 0.0197017, - -0.0061072, 0.0119124, 0.0000855, -0.0002013, 0.0000354, - 0.0011040, -0.0153622, 0.0620133, -0.1765320, -0.3537264, - -0.3401560, 1.3735350, 0.1055549, 0.0010773, -0.0004251, - 0.0025019, 0.0524504, -0.0473839, -0.0769891, -0.6445475, - 0.2904986, -0.9094076, 0.1553851, 1.7112623, 0.0002823, - 0.0009316, 0.0001342, -0.0007921, -0.0103128, 0.0069127, - 0.0276908, 0.0821168, -0.1213107, 0.7609340, 0.5911440, - -1.2959807, 1.4608731, -0.5367940}, + 0.0000979, 0.0000354, 0.0031928, 0.0011040, -0.0866450, + -0.0153622, 0.0491453, 0.0620133, -0.6660660, -0.1765320, + -0.3268554, -0.3537264, 0.0071913, -0.3401560, -0.0110148, + 1.3735350, 0.0005219, 0.1055549, -0.0000095, 0.0010773}, std::vector{3, 3}, std::vector{3, 3})})}, {20, SlaterTypeAtom( @@ -744,20 +616,16 @@ static const std::map k99l_neutral{ 0.648569, 0.625347}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, std::vector{ - 0.0014243, -0.0129567, -0.8089442, 0.0880966, 0.2394273, - -0.4761799, 0.0057173, -0.0121835, 0.0270307, -0.0101743, - -0.0001830, 0.0004971, -0.0001120, -0.0030349, 0.0875599, - -0.0316728, 0.6426078, 0.3319706, -0.0052519, 0.0078938, - 0.0001322, -0.0000458, 0.0011968, -0.0080951, -0.1512063, - 0.0841105, 1.1633902, -0.6311882, 0.3048988, -0.0308593, - 0.0813505, -0.0336703, -0.0008710, 0.0022405, 0.0000462, - 0.0011800, -0.0123491, 0.0651053, -0.2032528, -0.3647918, - -0.3608637, 1.4758199, 0.0280494, 0.0009427, -0.0003224, - 0.0023876, 0.0513616, -0.0422994, -0.1555700, 0.1971616, - -0.7182685, 1.1275138, 0.0596091, 0.1150448, 0.0023577, - -0.0063252, 0.0000534, -0.0004143, -0.0124182, 0.0122024, - 0.0109921, -0.0234364, 0.2343941, -0.1255387, 0.7711321, - -1.3923824, 0.9198284, 0.3965575}, + 0.0014243, 0.0011968, -0.0003224, 0.0000534, -0.0129567, + -0.0080951, 0.0023876, -0.0004143, -0.8089442, -0.1512063, + 0.0513616, -0.0124182, 0.0880966, 0.0841105, -0.0422994, + 0.0122024, 0.2394273, 1.1633902, -0.1555700, 0.0109921, + -0.4761799, -0.6311882, 0.1971616, -0.0234364, 0.0057173, + 0.3048988, -0.7182685, 0.2343941, -0.0121835, -0.0308593, + 1.1275138, -0.1255387, 0.0270307, 0.0813505, 0.0596091, + 0.7711321, -0.0101743, -0.0336703, 0.1150448, -1.3923824, + -0.0001830, -0.0008710, 0.0023577, 0.9198284, 0.0004971, + 0.0022405, -0.0063252, 0.3965575}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -766,20 +634,10 @@ static const std::map k99l_neutral{ 1.208793, 0.625347}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, std::vector{ - 0.0014243, -0.0129567, -0.8089442, 0.0880966, 0.2394273, - -0.4761799, 0.0057173, -0.0121835, 0.0270307, -0.0101743, - -0.0001830, 0.0004971, -0.0001120, -0.0030349, 0.0875599, - -0.0316728, 0.6426078, 0.3319706, -0.0052519, 0.0078938, - 0.0001322, -0.0000458, 0.0011968, -0.0080951, -0.1512063, - 0.0841105, 1.1633902, -0.6311882, 0.3048988, -0.0308593, - 0.0813505, -0.0336703, -0.0008710, 0.0022405, 0.0000462, - 0.0011800, -0.0123491, 0.0651053, -0.2032528, -0.3647918, - -0.3608637, 1.4758199, 0.0280494, 0.0009427, -0.0003224, - 0.0023876, 0.0513616, -0.0422994, -0.1555700, 0.1971616, - -0.7182685, 1.1275138, 0.0596091, 0.1150448, 0.0023577, - -0.0063252, 0.0000534, -0.0004143, -0.0124182, 0.0122024, - 0.0109921, -0.0234364, 0.2343941, -0.1255387, 0.7711321, - -1.3923824, 0.9198284, 0.3965575}, + -0.0001120, 0.0000462, -0.0030349, 0.0011800, 0.0875599, + -0.0123491, -0.0316728, 0.0651053, 0.6426078, -0.2032528, + 0.3319706, -0.3647918, -0.0052519, -0.3608637, 0.0078938, + 1.4758199, 0.0001322, 0.0280494, -0.0000458, 0.0009427}, std::vector{3, 3}, std::vector{3, 3})})}, {21, SlaterTypeAtom( @@ -801,22 +659,16 @@ static const std::map k99l_neutral{ 0.676641, 0.648242}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, std::vector{ - 0.0013535, -0.0120567, -0.8097734, 0.0850621, 0.2364389, - -0.4739453, 0.0098844, -0.0114407, 0.0244354, -0.0087021, - -0.0002086, 0.0005320, -0.0001098, -0.0029004, 0.1212841, - 0.0252489, 0.5745498, 0.3129971, -0.0040544, 0.0065817, - 0.0000003, -0.0000130, 0.0014099, 0.0065323, 0.0442052, - 0.1963389, 0.3283685, 0.3818901, 0.2068560, 0.0039745, - 0.0011952, -0.0079309, -0.1476516, 0.0757744, 1.1816323, - -0.6559424, 0.3207819, -0.0216877, 0.0583152, -0.0233924, - -0.0008048, 0.0019576, 0.0000463, 0.0011609, -0.0132121, - 0.0647350, -0.2299509, -0.3568473, -0.4283568, 1.5576307, - 0.0198377, 0.0006167, -0.0003663, 0.0026465, 0.0513897, - -0.0379520, -0.1710157, 0.1997936, -0.7562835, 1.0889723, - 0.1562578, 0.0876539, 0.0019419, -0.0049723, 0.0000757, - -0.0005611, -0.0124367, 0.0104546, 0.0175538, -0.0264782, - 0.2368120, -0.1453304, 0.6523544, -1.2841630, 0.8249110, - 0.5079875}, + 0.0013535, 0.0011952, -0.0003663, 0.0000757, -0.0120567, + -0.0079309, 0.0026465, -0.0005611, -0.8097734, -0.1476516, + 0.0513897, -0.0124367, 0.0850621, 0.0757744, -0.0379520, + 0.0104546, 0.2364389, 1.1816323, -0.1710157, 0.0175538, + -0.4739453, -0.6559424, 0.1997936, -0.0264782, 0.0098844, + 0.3207819, -0.7562835, 0.2368120, -0.0114407, -0.0216877, + 1.0889723, -0.1453304, 0.0244354, 0.0583152, 0.1562578, + 0.6523544, -0.0087021, -0.0233924, 0.0876539, -1.2841630, + -0.0002086, -0.0008048, 0.0019419, 0.8249110, 0.0005320, + 0.0019576, -0.0049723, 0.5079875}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -825,45 +677,19 @@ static const std::map k99l_neutral{ 1.218695, 0.648242}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, std::vector{ - 0.0013535, -0.0120567, -0.8097734, 0.0850621, 0.2364389, - -0.4739453, 0.0098844, -0.0114407, 0.0244354, -0.0087021, - -0.0002086, 0.0005320, -0.0001098, -0.0029004, 0.1212841, - 0.0252489, 0.5745498, 0.3129971, -0.0040544, 0.0065817, - 0.0000003, -0.0000130, 0.0014099, 0.0065323, 0.0442052, - 0.1963389, 0.3283685, 0.3818901, 0.2068560, 0.0039745, - 0.0011952, -0.0079309, -0.1476516, 0.0757744, 1.1816323, - -0.6559424, 0.3207819, -0.0216877, 0.0583152, -0.0233924, - -0.0008048, 0.0019576, 0.0000463, 0.0011609, -0.0132121, - 0.0647350, -0.2299509, -0.3568473, -0.4283568, 1.5576307, - 0.0198377, 0.0006167, -0.0003663, 0.0026465, 0.0513897, - -0.0379520, -0.1710157, 0.1997936, -0.7562835, 1.0889723, - 0.1562578, 0.0876539, 0.0019419, -0.0049723, 0.0000757, - -0.0005611, -0.0124367, 0.0104546, 0.0175538, -0.0264782, - 0.2368120, -0.1453304, 0.6523544, -1.2841630, 0.8249110, - 0.5079875}, + -0.0001098, 0.0000463, -0.0029004, 0.0011609, 0.1212841, + -0.0132121, 0.0252489, 0.0647350, 0.5745498, -0.2299509, + 0.3129971, -0.3568473, -0.0040544, -0.4283568, 0.0065817, + 1.5576307, 0.0000003, 0.0198377, -0.0000130, 0.0006167}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, std::vector{18.112701, 13.806782, 6.306244, 4.161485, 2.673453, 1.714319, 1.087439, 0.648242}, std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector{ - 0.0013535, -0.0120567, -0.8097734, 0.0850621, 0.2364389, - -0.4739453, 0.0098844, -0.0114407, 0.0244354, -0.0087021, - -0.0002086, 0.0005320, -0.0001098, -0.0029004, 0.1212841, - 0.0252489, 0.5745498, 0.3129971, -0.0040544, 0.0065817, - 0.0000003, -0.0000130, 0.0014099, 0.0065323, 0.0442052, - 0.1963389, 0.3283685, 0.3818901, 0.2068560, 0.0039745, - 0.0011952, -0.0079309, -0.1476516, 0.0757744, 1.1816323, - -0.6559424, 0.3207819, -0.0216877, 0.0583152, -0.0233924, - -0.0008048, 0.0019576, 0.0000463, 0.0011609, -0.0132121, - 0.0647350, -0.2299509, -0.3568473, -0.4283568, 1.5576307, - 0.0198377, 0.0006167, -0.0003663, 0.0026465, 0.0513897, - -0.0379520, -0.1710157, 0.1997936, -0.7562835, 1.0889723, - 0.1562578, 0.0876539, 0.0019419, -0.0049723, 0.0000757, - -0.0005611, -0.0124367, 0.0104546, 0.0175538, -0.0264782, - 0.2368120, -0.1453304, 0.6523544, -1.2841630, 0.8249110, - 0.5079875}, + std::vector{0.0014099, 0.0065323, 0.0442052, 0.1963389, + 0.3283685, 0.3818901, 0.2068560, + 0.0039745}, std::vector{1}, std::vector{0})})}, {22, SlaterTypeAtom( @@ -885,22 +711,16 @@ static const std::map k99l_neutral{ 0.695769, 0.664512}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, std::vector{ - 0.0012926, -0.0114605, -0.8115312, 0.0816377, 0.2319387, - -0.4691019, 0.0151634, -0.0092445, 0.0178036, -0.0051991, - -0.0001907, 0.0004695, -0.0001234, -0.0027166, 0.1326522, - 0.0474760, 0.5621316, 0.2922171, -0.0039271, 0.0066401, - -0.0000545, 0.0000022, 0.0015070, 0.0067172, 0.0517986, - 0.2309356, 0.3736332, 0.3511324, 0.1432688, 0.0010332, - 0.0012040, -0.0079860, -0.1445460, 0.0678589, 1.1968416, - -0.6774864, 0.3399134, -0.0077091, 0.0247033, -0.0091746, - -0.0005404, 0.0012567, 0.0000553, 0.0011428, -0.0117801, - 0.0659143, -0.2596441, -0.3439841, -0.4611724, 1.5999717, - 0.0168819, 0.0003730, -0.0004162, 0.0029768, 0.0512115, - -0.0333406, -0.1871558, 0.1939240, -0.7919167, 1.0154717, - 0.3017204, 0.0505037, 0.0015326, -0.0038174, 0.0000950, - -0.0006892, -0.0122019, 0.0087036, 0.0232607, -0.0266562, - 0.2360628, -0.1497692, 0.4197396, -1.0646875, 0.7481798, - 0.5949651}, + 0.0012926, 0.0012040, -0.0004162, 0.0000950, -0.0114605, + -0.0079860, 0.0029768, -0.0006892, -0.8115312, -0.1445460, + 0.0512115, -0.0122019, 0.0816377, 0.0678589, -0.0333406, + 0.0087036, 0.2319387, 1.1968416, -0.1871558, 0.0232607, + -0.4691019, -0.6774864, 0.1939240, -0.0266562, 0.0151634, + 0.3399134, -0.7919167, 0.2360628, -0.0092445, -0.0077091, + 1.0154717, -0.1497692, 0.0178036, 0.0247033, 0.3017204, + 0.4197396, -0.0051991, -0.0091746, 0.0505037, -1.0646875, + -0.0001907, -0.0005404, 0.0015326, 0.7481798, 0.0004695, + 0.0012567, -0.0038174, 0.5949651}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -909,45 +729,19 @@ static const std::map k99l_neutral{ 1.251387, 0.664512}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, std::vector{ - 0.0012926, -0.0114605, -0.8115312, 0.0816377, 0.2319387, - -0.4691019, 0.0151634, -0.0092445, 0.0178036, -0.0051991, - -0.0001907, 0.0004695, -0.0001234, -0.0027166, 0.1326522, - 0.0474760, 0.5621316, 0.2922171, -0.0039271, 0.0066401, - -0.0000545, 0.0000022, 0.0015070, 0.0067172, 0.0517986, - 0.2309356, 0.3736332, 0.3511324, 0.1432688, 0.0010332, - 0.0012040, -0.0079860, -0.1445460, 0.0678589, 1.1968416, - -0.6774864, 0.3399134, -0.0077091, 0.0247033, -0.0091746, - -0.0005404, 0.0012567, 0.0000553, 0.0011428, -0.0117801, - 0.0659143, -0.2596441, -0.3439841, -0.4611724, 1.5999717, - 0.0168819, 0.0003730, -0.0004162, 0.0029768, 0.0512115, - -0.0333406, -0.1871558, 0.1939240, -0.7919167, 1.0154717, - 0.3017204, 0.0505037, 0.0015326, -0.0038174, 0.0000950, - -0.0006892, -0.0122019, 0.0087036, 0.0232607, -0.0266562, - 0.2360628, -0.1497692, 0.4197396, -1.0646875, 0.7481798, - 0.5949651}, + -0.0001234, 0.0000553, -0.0027166, 0.0011428, 0.1326522, + -0.0117801, 0.0474760, 0.0659143, 0.5621316, -0.2596441, + 0.2922171, -0.3439841, -0.0039271, -0.4611724, 0.0066401, + 1.5999717, -0.0000545, 0.0168819, 0.0000022, 0.0003730}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, std::vector{19.104138, 14.658566, 6.716801, 4.401956, 2.774678, 1.786630, 1.173680, 0.664512}, std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector{ - 0.0012926, -0.0114605, -0.8115312, 0.0816377, 0.2319387, - -0.4691019, 0.0151634, -0.0092445, 0.0178036, -0.0051991, - -0.0001907, 0.0004695, -0.0001234, -0.0027166, 0.1326522, - 0.0474760, 0.5621316, 0.2922171, -0.0039271, 0.0066401, - -0.0000545, 0.0000022, 0.0015070, 0.0067172, 0.0517986, - 0.2309356, 0.3736332, 0.3511324, 0.1432688, 0.0010332, - 0.0012040, -0.0079860, -0.1445460, 0.0678589, 1.1968416, - -0.6774864, 0.3399134, -0.0077091, 0.0247033, -0.0091746, - -0.0005404, 0.0012567, 0.0000553, 0.0011428, -0.0117801, - 0.0659143, -0.2596441, -0.3439841, -0.4611724, 1.5999717, - 0.0168819, 0.0003730, -0.0004162, 0.0029768, 0.0512115, - -0.0333406, -0.1871558, 0.1939240, -0.7919167, 1.0154717, - 0.3017204, 0.0505037, 0.0015326, -0.0038174, 0.0000950, - -0.0006892, -0.0122019, 0.0087036, 0.0232607, -0.0266562, - 0.2360628, -0.1497692, 0.4197396, -1.0646875, 0.7481798, - 0.5949651}, + std::vector{0.0015070, 0.0067172, 0.0517986, 0.2309356, + 0.3736332, 0.3511324, 0.1432688, + 0.0010332}, std::vector{2}, std::vector{0})})}, {23, SlaterTypeAtom( @@ -969,22 +763,16 @@ static const std::map k99l_neutral{ 0.712906, 0.679086}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, std::vector{ - 0.0012909, -0.0109967, -0.8120094, 0.0800390, 0.2292945, - -0.4691224, 0.0218235, -0.0057876, 0.0102509, -0.0024138, - -0.0001130, 0.0002730, -0.0001616, -0.0026656, 0.1549919, - 0.0894393, 0.4829740, 0.3085893, -0.0058317, 0.0094079, - 0.0000017, -0.0000114, 0.0015727, 0.0069095, 0.0636709, - 0.2528675, 0.3894624, 0.3290693, 0.1139047, 0.0004478, - 0.0011806, -0.0076674, -0.1411707, 0.0634607, 1.2164420, - -0.7029589, 0.3505894, -0.0016772, 0.0115395, -0.0042834, - -0.0003807, 0.0008539, 0.0000688, 0.0011174, -0.0154736, - 0.0580016, -0.2474715, -0.3520829, -0.4947799, 1.6362242, - 0.0144381, 0.0002403, -0.0004552, 0.0031646, 0.0506617, - -0.0296552, -0.2029999, 0.1897509, -0.8210458, 0.9478692, - 0.4151478, 0.0348454, 0.0012974, -0.0031509, 0.0001085, - -0.0007610, -0.0118527, 0.0073434, 0.0277623, -0.0264696, - 0.2348937, -0.1477421, 0.2745684, -0.9304527, 0.6846603, - 0.6630154}, + 0.0012909, 0.0011806, -0.0004552, 0.0001085, -0.0109967, + -0.0076674, 0.0031646, -0.0007610, -0.8120094, -0.1411707, + 0.0506617, -0.0118527, 0.0800390, 0.0634607, -0.0296552, + 0.0073434, 0.2292945, 1.2164420, -0.2029999, 0.0277623, + -0.4691224, -0.7029589, 0.1897509, -0.0264696, 0.0218235, + 0.3505894, -0.8210458, 0.2348937, -0.0057876, -0.0016772, + 0.9478692, -0.1477421, 0.0102509, 0.0115395, 0.4151478, + 0.2745684, -0.0024138, -0.0042834, 0.0348454, -0.9304527, + -0.0001130, -0.0003807, 0.0012974, 0.6846603, 0.0002730, + 0.0008539, -0.0031509, 0.6630154}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -993,45 +781,19 @@ static const std::map k99l_neutral{ 1.286363, 0.679086}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, std::vector{ - 0.0012909, -0.0109967, -0.8120094, 0.0800390, 0.2292945, - -0.4691224, 0.0218235, -0.0057876, 0.0102509, -0.0024138, - -0.0001130, 0.0002730, -0.0001616, -0.0026656, 0.1549919, - 0.0894393, 0.4829740, 0.3085893, -0.0058317, 0.0094079, - 0.0000017, -0.0000114, 0.0015727, 0.0069095, 0.0636709, - 0.2528675, 0.3894624, 0.3290693, 0.1139047, 0.0004478, - 0.0011806, -0.0076674, -0.1411707, 0.0634607, 1.2164420, - -0.7029589, 0.3505894, -0.0016772, 0.0115395, -0.0042834, - -0.0003807, 0.0008539, 0.0000688, 0.0011174, -0.0154736, - 0.0580016, -0.2474715, -0.3520829, -0.4947799, 1.6362242, - 0.0144381, 0.0002403, -0.0004552, 0.0031646, 0.0506617, - -0.0296552, -0.2029999, 0.1897509, -0.8210458, 0.9478692, - 0.4151478, 0.0348454, 0.0012974, -0.0031509, 0.0001085, - -0.0007610, -0.0118527, 0.0073434, 0.0277623, -0.0264696, - 0.2348937, -0.1477421, 0.2745684, -0.9304527, 0.6846603, - 0.6630154}, + -0.0001616, 0.0000688, -0.0026656, 0.0011174, 0.1549919, + -0.0154736, 0.0894393, 0.0580016, 0.4829740, -0.2474715, + 0.3085893, -0.3520829, -0.0058317, -0.4947799, 0.0094079, + 1.6362242, 0.0000017, 0.0144381, -0.0000114, 0.0002403}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, std::vector{20.118919, 15.491232, 6.994400, 4.606157, 2.904122, 1.867151, 1.237729, 0.679086}, std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector{ - 0.0012909, -0.0109967, -0.8120094, 0.0800390, 0.2292945, - -0.4691224, 0.0218235, -0.0057876, 0.0102509, -0.0024138, - -0.0001130, 0.0002730, -0.0001616, -0.0026656, 0.1549919, - 0.0894393, 0.4829740, 0.3085893, -0.0058317, 0.0094079, - 0.0000017, -0.0000114, 0.0015727, 0.0069095, 0.0636709, - 0.2528675, 0.3894624, 0.3290693, 0.1139047, 0.0004478, - 0.0011806, -0.0076674, -0.1411707, 0.0634607, 1.2164420, - -0.7029589, 0.3505894, -0.0016772, 0.0115395, -0.0042834, - -0.0003807, 0.0008539, 0.0000688, 0.0011174, -0.0154736, - 0.0580016, -0.2474715, -0.3520829, -0.4947799, 1.6362242, - 0.0144381, 0.0002403, -0.0004552, 0.0031646, 0.0506617, - -0.0296552, -0.2029999, 0.1897509, -0.8210458, 0.9478692, - 0.4151478, 0.0348454, 0.0012974, -0.0031509, 0.0001085, - -0.0007610, -0.0118527, 0.0073434, 0.0277623, -0.0264696, - 0.2348937, -0.1477421, 0.2745684, -0.9304527, 0.6846603, - 0.6630154}, + std::vector{0.0015727, 0.0069095, 0.0636709, 0.2528675, + 0.3894624, 0.3290693, 0.1139047, + 0.0004478}, std::vector{3}, std::vector{0})})}, {24, SlaterTypeAtom( @@ -1053,22 +815,16 @@ static const std::map k99l_neutral{ 0.666408}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, std::vector{ - 0.0014070, -0.0110748, -0.8205511, 0.0761683, 0.2044973, - -0.4296209, 0.0176638, -0.0006641, 0.0011192, -0.0003022, - -0.0000369, 0.0000828, 0.0001884, 0.0026512, -0.1813594, - -0.1328680, -0.3895478, -0.3337827, 0.0086859, -0.0135009, - 0.0000344, -0.0000003, 0.0015166, 0.0064929, 0.0676131, - 0.2519614, 0.3670945, 0.3299536, 0.1666695, 0.0029340, - 0.0013617, -0.0081648, -0.1421246, 0.0599032, 1.2251393, - -0.6888312, 0.3341940, 0.0090967, -0.0087407, 0.0016728, - 0.0002488, -0.0001737, 0.0000694, 0.0010266, -0.0207855, - 0.0473677, -0.2172009, -0.3681273, -0.5436322, 1.6733666, - 0.0276998, 0.0002341, -0.0005803, 0.0036795, 0.0511424, - -0.0255986, -0.2189007, 0.1536706, -0.8498296, 0.7471068, - 0.6925615, 0.0040460, -0.0000902, -0.0003102, 0.0001431, - -0.0009114, -0.0111788, 0.0052243, 0.0345145, -0.0293029, - 0.2087831, -0.1862060, 0.0821551, -0.6016914, 0.7365812, - 0.5513708}, + 0.0014070, 0.0013617, -0.0005803, 0.0001431, -0.0110748, + -0.0081648, 0.0036795, -0.0009114, -0.8205511, -0.1421246, + 0.0511424, -0.0111788, 0.0761683, 0.0599032, -0.0255986, + 0.0052243, 0.2044973, 1.2251393, -0.2189007, 0.0345145, + -0.4296209, -0.6888312, 0.1536706, -0.0293029, 0.0176638, + 0.3341940, -0.8498296, 0.2087831, -0.0006641, 0.0090967, + 0.7471068, -0.1862060, 0.0011192, -0.0087407, 0.6925615, + 0.0821551, -0.0003022, 0.0016728, 0.0040460, -0.6016914, + -0.0000369, 0.0002488, -0.0000902, 0.7365812, 0.0000828, + -0.0001737, -0.0003102, 0.5513708}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), SlaterTypeAtomicShell( 1, @@ -1077,45 +833,19 @@ static const std::map k99l_neutral{ 1.486704, 0.666408}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, std::vector{ - 0.0014070, -0.0110748, -0.8205511, 0.0761683, 0.2044973, - -0.4296209, 0.0176638, -0.0006641, 0.0011192, -0.0003022, - -0.0000369, 0.0000828, 0.0001884, 0.0026512, -0.1813594, - -0.1328680, -0.3895478, -0.3337827, 0.0086859, -0.0135009, - 0.0000344, -0.0000003, 0.0015166, 0.0064929, 0.0676131, - 0.2519614, 0.3670945, 0.3299536, 0.1666695, 0.0029340, - 0.0013617, -0.0081648, -0.1421246, 0.0599032, 1.2251393, - -0.6888312, 0.3341940, 0.0090967, -0.0087407, 0.0016728, - 0.0002488, -0.0001737, 0.0000694, 0.0010266, -0.0207855, - 0.0473677, -0.2172009, -0.3681273, -0.5436322, 1.6733666, - 0.0276998, 0.0002341, -0.0005803, 0.0036795, 0.0511424, - -0.0255986, -0.2189007, 0.1536706, -0.8498296, 0.7471068, - 0.6925615, 0.0040460, -0.0000902, -0.0003102, 0.0001431, - -0.0009114, -0.0111788, 0.0052243, 0.0345145, -0.0293029, - 0.2087831, -0.1862060, 0.0821551, -0.6016914, 0.7365812, - 0.5513708}, + 0.0001884, 0.0000694, 0.0026512, 0.0010266, -0.1813594, + -0.0207855, -0.1328680, 0.0473677, -0.3895478, -0.2172009, + -0.3337827, -0.3681273, 0.0086859, -0.5436322, -0.0135009, + 1.6733666, 0.0000344, 0.0276998, -0.0000003, 0.0002341}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, std::vector{21.010126, 16.248352, 7.319431, 4.807319, 3.023447, 1.852525, 1.147532, 0.666408}, std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector{ - 0.0014070, -0.0110748, -0.8205511, 0.0761683, 0.2044973, - -0.4296209, 0.0176638, -0.0006641, 0.0011192, -0.0003022, - -0.0000369, 0.0000828, 0.0001884, 0.0026512, -0.1813594, - -0.1328680, -0.3895478, -0.3337827, 0.0086859, -0.0135009, - 0.0000344, -0.0000003, 0.0015166, 0.0064929, 0.0676131, - 0.2519614, 0.3670945, 0.3299536, 0.1666695, 0.0029340, - 0.0013617, -0.0081648, -0.1421246, 0.0599032, 1.2251393, - -0.6888312, 0.3341940, 0.0090967, -0.0087407, 0.0016728, - 0.0002488, -0.0001737, 0.0000694, 0.0010266, -0.0207855, - 0.0473677, -0.2172009, -0.3681273, -0.5436322, 1.6733666, - 0.0276998, 0.0002341, -0.0005803, 0.0036795, 0.0511424, - -0.0255986, -0.2189007, 0.1536706, -0.8498296, 0.7471068, - 0.6925615, 0.0040460, -0.0000902, -0.0003102, 0.0001431, - -0.0009114, -0.0111788, 0.0052243, 0.0345145, -0.0293029, - 0.2087831, -0.1862060, 0.0821551, -0.6016914, 0.7365812, - 0.5513708}, + std::vector{0.0015166, 0.0064929, 0.0676131, 0.2519614, + 0.3670945, 0.3299536, 0.1666695, + 0.0029340}, std::vector{5}, std::vector{0})})}, {25, SlaterTypeAtom( @@ -1137,22 +867,16 @@ static const std::map k99l_neutral{ 0.704089}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, std::vector{ - 0.0014463, -0.0107434, -0.8220966, 0.0720820, 0.1992914, - -0.4216099, 0.0184424, -0.0016396, 0.0028177, -0.0007213, - -0.0000471, 0.0001067, 0.0003267, 0.0029985, -0.1595513, - -0.1056915, -0.5160790, -0.2542325, 0.0062024, -0.0105067, - 0.0001346, -0.0000051, 0.0016172, 0.0070783, 0.0876536, - 0.2828126, 0.3894977, 0.2966932, 0.0910173, 0.0002949, - 0.0014587, -0.0083000, -0.1380048, 0.0503941, 1.2042773, - -0.7054832, 0.3774786, 0.0124346, -0.0140740, 0.0028051, - 0.0000751, -0.0002025, 0.0001576, 0.0013846, -0.0179796, - 0.0479529, -0.2875608, -0.3226370, -0.4273169, 1.5653185, - 0.0402565, 0.0005669, -0.0006400, 0.0038340, 0.0507934, - -0.0224750, -0.2078934, 0.1832236, -0.8549556, 0.8735202, - 0.5392017, 0.0071191, 0.0005806, -0.0012804, 0.0001531, - -0.0009212, -0.0114276, 0.0051239, 0.0291037, -0.0268992, - 0.2278690, -0.1521253, 0.1876799, -0.8254018, 0.5930836, - 0.7464188}, + 0.0014463, 0.0014587, -0.0006400, 0.0001531, -0.0107434, + -0.0083000, 0.0038340, -0.0009212, -0.8220966, -0.1380048, + 0.0507934, -0.0114276, 0.0720820, 0.0503941, -0.0224750, + 0.0051239, 0.1992914, 1.2042773, -0.2078934, 0.0291037, + -0.4216099, -0.7054832, 0.1832236, -0.0268992, 0.0184424, + 0.3774786, -0.8549556, 0.2278690, -0.0016396, 0.0124346, + 0.8735202, -0.1521253, 0.0028177, -0.0140740, 0.5392017, + 0.1876799, -0.0007213, 0.0028051, 0.0071191, -0.8254018, + -0.0000471, 0.0000751, 0.0005806, 0.5930836, 0.0001067, + -0.0002025, -0.0012804, 0.7464188}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1161,45 +885,19 @@ static const std::map k99l_neutral{ 1.760084, 0.704089}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, std::vector{ - 0.0014463, -0.0107434, -0.8220966, 0.0720820, 0.1992914, - -0.4216099, 0.0184424, -0.0016396, 0.0028177, -0.0007213, - -0.0000471, 0.0001067, 0.0003267, 0.0029985, -0.1595513, - -0.1056915, -0.5160790, -0.2542325, 0.0062024, -0.0105067, - 0.0001346, -0.0000051, 0.0016172, 0.0070783, 0.0876536, - 0.2828126, 0.3894977, 0.2966932, 0.0910173, 0.0002949, - 0.0014587, -0.0083000, -0.1380048, 0.0503941, 1.2042773, - -0.7054832, 0.3774786, 0.0124346, -0.0140740, 0.0028051, - 0.0000751, -0.0002025, 0.0001576, 0.0013846, -0.0179796, - 0.0479529, -0.2875608, -0.3226370, -0.4273169, 1.5653185, - 0.0402565, 0.0005669, -0.0006400, 0.0038340, 0.0507934, - -0.0224750, -0.2078934, 0.1832236, -0.8549556, 0.8735202, - 0.5392017, 0.0071191, 0.0005806, -0.0012804, 0.0001531, - -0.0009212, -0.0114276, 0.0051239, 0.0291037, -0.0268992, - 0.2278690, -0.1521253, 0.1876799, -0.8254018, 0.5930836, - 0.7464188}, + 0.0003267, 0.0001576, 0.0029985, 0.0013846, -0.1595513, + -0.0179796, -0.1056915, 0.0479529, -0.5160790, -0.2875608, + -0.2542325, -0.3226370, 0.0062024, -0.4273169, -0.0105067, + 1.5653185, 0.0001346, 0.0402565, -0.0000051, 0.0005669}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, std::vector{22.242214, 17.176523, 7.574462, 5.005562, 3.189753, 2.065915, 1.380034, 0.704089}, std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector{ - 0.0014463, -0.0107434, -0.8220966, 0.0720820, 0.1992914, - -0.4216099, 0.0184424, -0.0016396, 0.0028177, -0.0007213, - -0.0000471, 0.0001067, 0.0003267, 0.0029985, -0.1595513, - -0.1056915, -0.5160790, -0.2542325, 0.0062024, -0.0105067, - 0.0001346, -0.0000051, 0.0016172, 0.0070783, 0.0876536, - 0.2828126, 0.3894977, 0.2966932, 0.0910173, 0.0002949, - 0.0014587, -0.0083000, -0.1380048, 0.0503941, 1.2042773, - -0.7054832, 0.3774786, 0.0124346, -0.0140740, 0.0028051, - 0.0000751, -0.0002025, 0.0001576, 0.0013846, -0.0179796, - 0.0479529, -0.2875608, -0.3226370, -0.4273169, 1.5653185, - 0.0402565, 0.0005669, -0.0006400, 0.0038340, 0.0507934, - -0.0224750, -0.2078934, 0.1832236, -0.8549556, 0.8735202, - 0.5392017, 0.0071191, 0.0005806, -0.0012804, 0.0001531, - -0.0009212, -0.0114276, 0.0051239, 0.0291037, -0.0268992, - 0.2278690, -0.1521253, 0.1876799, -0.8254018, 0.5930836, - 0.7464188}, + std::vector{0.0016172, 0.0070783, 0.0876536, 0.2828126, + 0.3894977, 0.2966932, 0.0910173, + 0.0002949}, std::vector{5}, std::vector{0})})}, {26, SlaterTypeAtom( @@ -1221,22 +919,16 @@ static const std::map k99l_neutral{ 0.718583}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, std::vector{ - 0.0015184, -0.0106577, -0.8270191, 0.0684367, 0.1913138, - -0.4067605, 0.0184840, -0.0013668, 0.0022126, -0.0004942, - -0.0000288, 0.0000656, 0.0003539, 0.0029461, -0.1710197, - -0.1274017, -0.5025877, -0.2353695, 0.0067758, -0.0113099, - 0.0000849, -0.0000036, 0.0016054, 0.0069661, 0.0981612, - 0.2946262, 0.3855914, 0.2865224, 0.0891893, 0.0003175, - 0.0015653, -0.0084246, -0.1366790, 0.0465236, 1.2166161, - -0.7169434, 0.3776062, 0.0112197, -0.0118535, 0.0022054, - 0.0000615, -0.0001613, 0.0001605, 0.0013264, -0.0188217, - 0.0451461, -0.3154501, -0.2957612, -0.4783269, 1.6251079, - 0.0289213, 0.0004127, -0.0007443, 0.0041962, 0.0507275, - -0.0186454, -0.2225578, 0.1830688, -0.8655540, 0.8448811, - 0.5820667, 0.0072140, 0.0004931, -0.0010485, 0.0001824, - -0.0010310, -0.0113065, 0.0039089, 0.0331594, -0.0278507, - 0.2247979, -0.1544478, 0.1586917, -0.7886902, 0.5508906, - 0.7825338}, + 0.0015184, 0.0015653, -0.0007443, 0.0001824, -0.0106577, + -0.0084246, 0.0041962, -0.0010310, -0.8270191, -0.1366790, + 0.0507275, -0.0113065, 0.0684367, 0.0465236, -0.0186454, + 0.0039089, 0.1913138, 1.2166161, -0.2225578, 0.0331594, + -0.4067605, -0.7169434, 0.1830688, -0.0278507, 0.0184840, + 0.3776062, -0.8655540, 0.2247979, -0.0013668, 0.0112197, + 0.8448811, -0.1544478, 0.0022126, -0.0118535, 0.5820667, + 0.1586917, -0.0004942, 0.0022054, 0.0072140, -0.7886902, + -0.0000288, 0.0000615, 0.0004931, 0.5508906, 0.0000656, + -0.0001613, -0.0010485, 0.7825338}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1245,45 +937,19 @@ static const std::map k99l_neutral{ 1.742634, 0.718583}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, std::vector{ - 0.0015184, -0.0106577, -0.8270191, 0.0684367, 0.1913138, - -0.4067605, 0.0184840, -0.0013668, 0.0022126, -0.0004942, - -0.0000288, 0.0000656, 0.0003539, 0.0029461, -0.1710197, - -0.1274017, -0.5025877, -0.2353695, 0.0067758, -0.0113099, - 0.0000849, -0.0000036, 0.0016054, 0.0069661, 0.0981612, - 0.2946262, 0.3855914, 0.2865224, 0.0891893, 0.0003175, - 0.0015653, -0.0084246, -0.1366790, 0.0465236, 1.2166161, - -0.7169434, 0.3776062, 0.0112197, -0.0118535, 0.0022054, - 0.0000615, -0.0001613, 0.0001605, 0.0013264, -0.0188217, - 0.0451461, -0.3154501, -0.2957612, -0.4783269, 1.6251079, - 0.0289213, 0.0004127, -0.0007443, 0.0041962, 0.0507275, - -0.0186454, -0.2225578, 0.1830688, -0.8655540, 0.8448811, - 0.5820667, 0.0072140, 0.0004931, -0.0010485, 0.0001824, - -0.0010310, -0.0113065, 0.0039089, 0.0331594, -0.0278507, - 0.2247979, -0.1544478, 0.1586917, -0.7886902, 0.5508906, - 0.7825338}, + 0.0003539, 0.0001605, 0.0029461, 0.0013264, -0.1710197, + -0.0188217, -0.1274017, 0.0451461, -0.5025877, -0.3154501, + -0.2353695, -0.2957612, 0.0067758, -0.4783269, -0.0113099, + 1.6251079, 0.0000849, 0.0289213, -0.0000036, 0.0004127}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, std::vector{23.292198, 18.020857, 7.891984, 5.208309, 3.309121, 2.122232, 1.404987, 0.718583}, std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector{ - 0.0015184, -0.0106577, -0.8270191, 0.0684367, 0.1913138, - -0.4067605, 0.0184840, -0.0013668, 0.0022126, -0.0004942, - -0.0000288, 0.0000656, 0.0003539, 0.0029461, -0.1710197, - -0.1274017, -0.5025877, -0.2353695, 0.0067758, -0.0113099, - 0.0000849, -0.0000036, 0.0016054, 0.0069661, 0.0981612, - 0.2946262, 0.3855914, 0.2865224, 0.0891893, 0.0003175, - 0.0015653, -0.0084246, -0.1366790, 0.0465236, 1.2166161, - -0.7169434, 0.3776062, 0.0112197, -0.0118535, 0.0022054, - 0.0000615, -0.0001613, 0.0001605, 0.0013264, -0.0188217, - 0.0451461, -0.3154501, -0.2957612, -0.4783269, 1.6251079, - 0.0289213, 0.0004127, -0.0007443, 0.0041962, 0.0507275, - -0.0186454, -0.2225578, 0.1830688, -0.8655540, 0.8448811, - 0.5820667, 0.0072140, 0.0004931, -0.0010485, 0.0001824, - -0.0010310, -0.0113065, 0.0039089, 0.0331594, -0.0278507, - 0.2247979, -0.1544478, 0.1586917, -0.7886902, 0.5508906, - 0.7825338}, + std::vector{0.0016054, 0.0069661, 0.0981612, 0.2946262, + 0.3855914, 0.2865224, 0.0891893, + 0.0003175}, std::vector{5}, std::vector{1})})}, {27, SlaterTypeAtom( @@ -1305,22 +971,16 @@ static const std::map k99l_neutral{ 0.731328}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, std::vector{ - 0.0016519, -0.0106873, -0.8324281, 0.0646578, 0.1823705, - -0.3900133, 0.0179088, -0.0012577, 0.0019348, -0.0003799, - -0.0000192, 0.0000448, 0.0003577, 0.0028804, -0.2018877, - -0.1726462, -0.4948883, -0.1701586, 0.0067602, -0.0113278, - 0.0000588, -0.0000032, 0.0016416, 0.0069451, 0.1090000, - 0.3032906, 0.3786483, 0.2778314, 0.0886884, 0.0003702, - 0.0017335, -0.0086171, -0.1356177, 0.0425608, 1.2252448, - -0.7256070, 0.3791099, 0.0105801, -0.0107103, 0.0019459, - 0.0000728, -0.0001761, 0.0001529, 0.0012416, -0.0243883, - 0.0375714, -0.3921162, -0.2087478, -0.5137528, 1.6628454, - 0.0237833, 0.0003303, -0.0008763, 0.0045437, 0.0506573, - -0.0149959, -0.2355081, 0.1824936, -0.8737051, 0.8165784, - 0.6226990, 0.0066042, 0.0004254, -0.0008723, 0.0002176, - -0.0011301, -0.0111567, 0.0027678, 0.0366503, -0.0286333, - 0.2205742, -0.1557938, 0.1307983, -0.7520185, 0.5133699, - 0.8140936}, + 0.0016519, 0.0017335, -0.0008763, 0.0002176, -0.0106873, + -0.0086171, 0.0045437, -0.0011301, -0.8324281, -0.1356177, + 0.0506573, -0.0111567, 0.0646578, 0.0425608, -0.0149959, + 0.0027678, 0.1823705, 1.2252448, -0.2355081, 0.0366503, + -0.3900133, -0.7256070, 0.1824936, -0.0286333, 0.0179088, + 0.3791099, -0.8737051, 0.2205742, -0.0012577, 0.0105801, + 0.8165784, -0.1557938, 0.0019348, -0.0107103, 0.6226990, + 0.1307983, -0.0003799, 0.0019459, 0.0066042, -0.7520185, + -0.0000192, 0.0000728, 0.0004254, 0.5133699, 0.0000448, + -0.0001761, -0.0008723, 0.8140936}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1329,45 +989,19 @@ static const std::map k99l_neutral{ 1.761172, 0.731328}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, std::vector{ - 0.0016519, -0.0106873, -0.8324281, 0.0646578, 0.1823705, - -0.3900133, 0.0179088, -0.0012577, 0.0019348, -0.0003799, - -0.0000192, 0.0000448, 0.0003577, 0.0028804, -0.2018877, - -0.1726462, -0.4948883, -0.1701586, 0.0067602, -0.0113278, - 0.0000588, -0.0000032, 0.0016416, 0.0069451, 0.1090000, - 0.3032906, 0.3786483, 0.2778314, 0.0886884, 0.0003702, - 0.0017335, -0.0086171, -0.1356177, 0.0425608, 1.2252448, - -0.7256070, 0.3791099, 0.0105801, -0.0107103, 0.0019459, - 0.0000728, -0.0001761, 0.0001529, 0.0012416, -0.0243883, - 0.0375714, -0.3921162, -0.2087478, -0.5137528, 1.6628454, - 0.0237833, 0.0003303, -0.0008763, 0.0045437, 0.0506573, - -0.0149959, -0.2355081, 0.1824936, -0.8737051, 0.8165784, - 0.6226990, 0.0066042, 0.0004254, -0.0008723, 0.0002176, - -0.0011301, -0.0111567, 0.0027678, 0.0366503, -0.0286333, - 0.2205742, -0.1557938, 0.1307983, -0.7520185, 0.5133699, - 0.8140936}, + 0.0003577, 0.0001529, 0.0028804, 0.0012416, -0.2018877, + -0.0243883, -0.1726462, 0.0375714, -0.4948883, -0.3921162, + -0.1701586, -0.2087478, 0.0067602, -0.5137528, -0.0113278, + 1.6628454, 0.0000588, 0.0237833, -0.0000032, 0.0003303}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, std::vector{24.172555, 18.786883, 8.199042, 5.406704, 3.442626, 2.205849, 1.453653, 0.731328}, std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector{ - 0.0016519, -0.0106873, -0.8324281, 0.0646578, 0.1823705, - -0.3900133, 0.0179088, -0.0012577, 0.0019348, -0.0003799, - -0.0000192, 0.0000448, 0.0003577, 0.0028804, -0.2018877, - -0.1726462, -0.4948883, -0.1701586, 0.0067602, -0.0113278, - 0.0000588, -0.0000032, 0.0016416, 0.0069451, 0.1090000, - 0.3032906, 0.3786483, 0.2778314, 0.0886884, 0.0003702, - 0.0017335, -0.0086171, -0.1356177, 0.0425608, 1.2252448, - -0.7256070, 0.3791099, 0.0105801, -0.0107103, 0.0019459, - 0.0000728, -0.0001761, 0.0001529, 0.0012416, -0.0243883, - 0.0375714, -0.3921162, -0.2087478, -0.5137528, 1.6628454, - 0.0237833, 0.0003303, -0.0008763, 0.0045437, 0.0506573, - -0.0149959, -0.2355081, 0.1824936, -0.8737051, 0.8165784, - 0.6226990, 0.0066042, 0.0004254, -0.0008723, 0.0002176, - -0.0011301, -0.0111567, 0.0027678, 0.0366503, -0.0286333, - 0.2205742, -0.1557938, 0.1307983, -0.7520185, 0.5133699, - 0.8140936}, + std::vector{0.0016416, 0.0069451, 0.1090000, 0.3032906, + 0.3786483, 0.2778314, 0.0886884, + 0.0003702}, std::vector{5}, std::vector{2})})}, {28, SlaterTypeAtom( @@ -1389,22 +1023,16 @@ static const std::map k99l_neutral{ 0.743304}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, std::vector{ - 0.0017658, -0.0107113, -0.8374316, 0.0619061, 0.1699209, - -0.3687887, 0.0143053, -0.0009768, 0.0014735, -0.0002638, - -0.0000136, 0.0000313, 0.0003620, 0.0027976, -0.2159150, - -0.1949848, -0.5233394, -0.1068114, 0.0063656, -0.0108025, - 0.0000461, -0.0000041, 0.0016742, 0.0069410, 0.1192748, - 0.3109624, 0.3717722, 0.2701439, 0.0879630, 0.0004043, - 0.0018570, -0.0087143, -0.1342940, 0.0393427, 1.2262784, - -0.7239600, 0.3756137, 0.0103158, -0.0100626, 0.0016998, - 0.0000688, -0.0001625, 0.0001624, 0.0012422, -0.0289838, - 0.0291239, -0.4624462, -0.1291237, -0.5416602, 1.6930962, - 0.0204043, 0.0002391, -0.0009759, 0.0047668, 0.0502696, - -0.0119704, -0.2460914, 0.1796269, -0.8799152, 0.7883898, - 0.6611584, 0.0077496, 0.0004304, -0.0008707, 0.0002430, - -0.0011894, -0.0109214, 0.0018380, 0.0394703, -0.0288664, - 0.2164175, -0.1552368, 0.1041796, -0.7171979, 0.4802792, - 0.8403130}, + 0.0017658, 0.0018570, -0.0009759, 0.0002430, -0.0107113, + -0.0087143, 0.0047668, -0.0011894, -0.8374316, -0.1342940, + 0.0502696, -0.0109214, 0.0619061, 0.0393427, -0.0119704, + 0.0018380, 0.1699209, 1.2262784, -0.2460914, 0.0394703, + -0.3687887, -0.7239600, 0.1796269, -0.0288664, 0.0143053, + 0.3756137, -0.8799152, 0.2164175, -0.0009768, 0.0103158, + 0.7883898, -0.1552368, 0.0014735, -0.0100626, 0.6611584, + 0.1041796, -0.0002638, 0.0016998, 0.0077496, -0.7171979, + -0.0000136, 0.0000688, 0.0004304, 0.4802792, 0.0000313, + -0.0001625, -0.0008707, 0.8403130}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1413,45 +1041,19 @@ static const std::map k99l_neutral{ 1.779584, 0.743304}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, std::vector{ - 0.0017658, -0.0107113, -0.8374316, 0.0619061, 0.1699209, - -0.3687887, 0.0143053, -0.0009768, 0.0014735, -0.0002638, - -0.0000136, 0.0000313, 0.0003620, 0.0027976, -0.2159150, - -0.1949848, -0.5233394, -0.1068114, 0.0063656, -0.0108025, - 0.0000461, -0.0000041, 0.0016742, 0.0069410, 0.1192748, - 0.3109624, 0.3717722, 0.2701439, 0.0879630, 0.0004043, - 0.0018570, -0.0087143, -0.1342940, 0.0393427, 1.2262784, - -0.7239600, 0.3756137, 0.0103158, -0.0100626, 0.0016998, - 0.0000688, -0.0001625, 0.0001624, 0.0012422, -0.0289838, - 0.0291239, -0.4624462, -0.1291237, -0.5416602, 1.6930962, - 0.0204043, 0.0002391, -0.0009759, 0.0047668, 0.0502696, - -0.0119704, -0.2460914, 0.1796269, -0.8799152, 0.7883898, - 0.6611584, 0.0077496, 0.0004304, -0.0008707, 0.0002430, - -0.0011894, -0.0109214, 0.0018380, 0.0394703, -0.0288664, - 0.2164175, -0.1552368, 0.1041796, -0.7171979, 0.4802792, - 0.8403130}, + 0.0003620, 0.0001624, 0.0027976, 0.0012422, -0.2159150, + -0.0289838, -0.1949848, 0.0291239, -0.5233394, -0.4624462, + -0.1068114, -0.1291237, 0.0063656, -0.5416602, -0.0108025, + 1.6930962, 0.0000461, 0.0204043, -0.0000041, 0.0002391}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, std::vector{25.058793, 19.533825, 8.512016, 5.601915, 3.574636, 2.291306, 1.503687, 0.743304}, std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector{ - 0.0017658, -0.0107113, -0.8374316, 0.0619061, 0.1699209, - -0.3687887, 0.0143053, -0.0009768, 0.0014735, -0.0002638, - -0.0000136, 0.0000313, 0.0003620, 0.0027976, -0.2159150, - -0.1949848, -0.5233394, -0.1068114, 0.0063656, -0.0108025, - 0.0000461, -0.0000041, 0.0016742, 0.0069410, 0.1192748, - 0.3109624, 0.3717722, 0.2701439, 0.0879630, 0.0004043, - 0.0018570, -0.0087143, -0.1342940, 0.0393427, 1.2262784, - -0.7239600, 0.3756137, 0.0103158, -0.0100626, 0.0016998, - 0.0000688, -0.0001625, 0.0001624, 0.0012422, -0.0289838, - 0.0291239, -0.4624462, -0.1291237, -0.5416602, 1.6930962, - 0.0204043, 0.0002391, -0.0009759, 0.0047668, 0.0502696, - -0.0119704, -0.2460914, 0.1796269, -0.8799152, 0.7883898, - 0.6611584, 0.0077496, 0.0004304, -0.0008707, 0.0002430, - -0.0011894, -0.0109214, 0.0018380, 0.0394703, -0.0288664, - 0.2164175, -0.1552368, 0.1041796, -0.7171979, 0.4802792, - 0.8403130}, + std::vector{0.0016742, 0.0069410, 0.1192748, 0.3109624, + 0.3717722, 0.2701439, 0.0879630, + 0.0004043}, std::vector{5}, std::vector{3})})}, {29, SlaterTypeAtom( @@ -1473,22 +1075,16 @@ static const std::map k99l_neutral{ 0.690642}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, std::vector{ - 0.0020207, -0.0112026, -0.8472089, 0.0598742, 0.1357926, - -0.3188339, 0.0046457, 0.0001248, -0.0001392, 0.0000234, - 0.0000022, -0.0000049, 0.0003582, 0.0027114, -0.2268487, - -0.2115354, -0.5151920, -0.0877481, 0.0077786, -0.0127477, - 0.0000192, -0.0000084, 0.0015173, 0.0063705, 0.1178186, - 0.3137382, 0.3693059, 0.2781690, 0.1120928, 0.0011723, - 0.0021026, -0.0091215, -0.1358250, 0.0385834, 1.2088221, - -0.6818951, 0.3440914, 0.0083590, -0.0064395, 0.0010196, - 0.0000782, -0.0001733, 0.0001546, 0.0011697, -0.0311031, - 0.0242955, -0.4931547, -0.0861930, -0.6165142, 1.7582236, - 0.0224578, 0.0000878, 0.0010930, -0.0049447, -0.0499657, - 0.0096176, 0.2570659, -0.1516614, 0.8899292, -0.6585943, - -0.8211081, -0.0075510, -0.0003114, 0.0001435, 0.0002480, - -0.0011285, -0.0090394, 0.0000444, 0.0411595, -0.0273862, - 0.1693738, -0.1563653, 0.0024820, -0.4028755, 0.6643383, - 0.5359542}, + 0.0020207, 0.0021026, 0.0010930, 0.0002480, -0.0112026, + -0.0091215, -0.0049447, -0.0011285, -0.8472089, -0.1358250, + -0.0499657, -0.0090394, 0.0598742, 0.0385834, 0.0096176, + 0.0000444, 0.1357926, 1.2088221, 0.2570659, 0.0411595, + -0.3188339, -0.6818951, -0.1516614, -0.0273862, 0.0046457, + 0.3440914, 0.8899292, 0.1693738, 0.0001248, 0.0083590, + -0.6585943, -0.1563653, -0.0001392, -0.0064395, -0.8211081, + 0.0024820, 0.0000234, 0.0010196, -0.0075510, -0.4028755, + 0.0000022, 0.0000782, -0.0003114, 0.6643383, -0.0000049, + -0.0001733, 0.0001435, 0.5359542}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), SlaterTypeAtomicShell( 1, @@ -1497,45 +1093,19 @@ static const std::map k99l_neutral{ 1.798822, 0.690642}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, std::vector{ - 0.0020207, -0.0112026, -0.8472089, 0.0598742, 0.1357926, - -0.3188339, 0.0046457, 0.0001248, -0.0001392, 0.0000234, - 0.0000022, -0.0000049, 0.0003582, 0.0027114, -0.2268487, - -0.2115354, -0.5151920, -0.0877481, 0.0077786, -0.0127477, - 0.0000192, -0.0000084, 0.0015173, 0.0063705, 0.1178186, - 0.3137382, 0.3693059, 0.2781690, 0.1120928, 0.0011723, - 0.0021026, -0.0091215, -0.1358250, 0.0385834, 1.2088221, - -0.6818951, 0.3440914, 0.0083590, -0.0064395, 0.0010196, - 0.0000782, -0.0001733, 0.0001546, 0.0011697, -0.0311031, - 0.0242955, -0.4931547, -0.0861930, -0.6165142, 1.7582236, - 0.0224578, 0.0000878, 0.0010930, -0.0049447, -0.0499657, - 0.0096176, 0.2570659, -0.1516614, 0.8899292, -0.6585943, - -0.8211081, -0.0075510, -0.0003114, 0.0001435, 0.0002480, - -0.0011285, -0.0090394, 0.0000444, 0.0411595, -0.0273862, - 0.1693738, -0.1563653, 0.0024820, -0.4028755, 0.6643383, - 0.5359542}, + 0.0003582, 0.0001546, 0.0027114, 0.0011697, -0.2268487, + -0.0311031, -0.2115354, 0.0242955, -0.5151920, -0.4931547, + -0.0877481, -0.0861930, 0.0077786, -0.6165142, -0.0127477, + 1.7582236, 0.0000192, 0.0224578, -0.0000084, 0.0000878}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, std::vector{26.287704, 20.461389, 8.922963, 5.814383, 3.626597, 2.200138, 1.349920, 0.690642}, std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector{ - 0.0020207, -0.0112026, -0.8472089, 0.0598742, 0.1357926, - -0.3188339, 0.0046457, 0.0001248, -0.0001392, 0.0000234, - 0.0000022, -0.0000049, 0.0003582, 0.0027114, -0.2268487, - -0.2115354, -0.5151920, -0.0877481, 0.0077786, -0.0127477, - 0.0000192, -0.0000084, 0.0015173, 0.0063705, 0.1178186, - 0.3137382, 0.3693059, 0.2781690, 0.1120928, 0.0011723, - 0.0021026, -0.0091215, -0.1358250, 0.0385834, 1.2088221, - -0.6818951, 0.3440914, 0.0083590, -0.0064395, 0.0010196, - 0.0000782, -0.0001733, 0.0001546, 0.0011697, -0.0311031, - 0.0242955, -0.4931547, -0.0861930, -0.6165142, 1.7582236, - 0.0224578, 0.0000878, 0.0010930, -0.0049447, -0.0499657, - 0.0096176, 0.2570659, -0.1516614, 0.8899292, -0.6585943, - -0.8211081, -0.0075510, -0.0003114, 0.0001435, 0.0002480, - -0.0011285, -0.0090394, 0.0000444, 0.0411595, -0.0273862, - 0.1693738, -0.1563653, 0.0024820, -0.4028755, 0.6643383, - 0.5359542}, + std::vector{0.0015173, 0.0063705, 0.1178186, 0.3137382, + 0.3693059, 0.2781690, 0.1120928, + 0.0011723}, std::vector{5}, std::vector{5})})}, {30, SlaterTypeAtom( @@ -1556,22 +1126,16 @@ static const std::map k99l_neutral{ 0.764862}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, std::vector{ - 0.0019769, -0.0107609, -0.8494586, 0.0580937, 0.1366863, - -0.3167347, 0.0052139, -0.0001235, 0.0002172, -0.0000261, - -0.0000022, 0.0000046, 0.0003765, 0.0026902, -0.2288154, - -0.2182349, -0.5142568, -0.0801772, 0.0072552, -0.0121590, - 0.0000238, -0.0000025, 0.0016896, 0.0066854, 0.1293386, - 0.3220073, 0.3716809, 0.2607110, 0.0802155, 0.0003242, - 0.0020741, -0.0088027, -0.1335176, 0.0372026, 1.2357655, - -0.6992431, 0.3358924, 0.0096691, -0.0091453, 0.0009479, - 0.0000458, -0.0001038, 0.0001517, 0.0011128, -0.0313310, - 0.0220066, -0.5172974, -0.0634072, -0.5877818, 1.7359178, - 0.0153842, 0.0001286, -0.0011753, 0.0052002, 0.0488817, - -0.0048718, -0.2951158, 0.1540240, -0.8917698, 0.6694630, - 0.8268842, 0.0197176, 0.0009397, -0.0019831, 0.0002886, - -0.0012828, -0.0102453, -0.0001946, 0.0510630, -0.0240702, - 0.2096709, -0.1313166, 0.0055122, -0.6356594, 0.4198696, - 0.8894478}, + 0.0019769, 0.0020741, -0.0011753, 0.0002886, -0.0107609, + -0.0088027, 0.0052002, -0.0012828, -0.8494586, -0.1335176, + 0.0488817, -0.0102453, 0.0580937, 0.0372026, -0.0048718, + -0.0001946, 0.1366863, 1.2357655, -0.2951158, 0.0510630, + -0.3167347, -0.6992431, 0.1540240, -0.0240702, 0.0052139, + 0.3358924, -0.8917698, 0.2096709, -0.0001235, 0.0096691, + 0.6694630, -0.1313166, 0.0002172, -0.0091453, 0.8268842, + 0.0055122, -0.0000261, 0.0009479, 0.0197176, -0.6356594, + -0.0000022, 0.0000458, 0.0009397, 0.4198696, 0.0000046, + -0.0001038, -0.0019831, 0.8894478}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1580,45 +1144,19 @@ static const std::map k99l_neutral{ 1.819362, 0.764862}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, std::vector{ - 0.0019769, -0.0107609, -0.8494586, 0.0580937, 0.1366863, - -0.3167347, 0.0052139, -0.0001235, 0.0002172, -0.0000261, - -0.0000022, 0.0000046, 0.0003765, 0.0026902, -0.2288154, - -0.2182349, -0.5142568, -0.0801772, 0.0072552, -0.0121590, - 0.0000238, -0.0000025, 0.0016896, 0.0066854, 0.1293386, - 0.3220073, 0.3716809, 0.2607110, 0.0802155, 0.0003242, - 0.0020741, -0.0088027, -0.1335176, 0.0372026, 1.2357655, - -0.6992431, 0.3358924, 0.0096691, -0.0091453, 0.0009479, - 0.0000458, -0.0001038, 0.0001517, 0.0011128, -0.0313310, - 0.0220066, -0.5172974, -0.0634072, -0.5877818, 1.7359178, - 0.0153842, 0.0001286, -0.0011753, 0.0052002, 0.0488817, - -0.0048718, -0.2951158, 0.1540240, -0.8917698, 0.6694630, - 0.8268842, 0.0197176, 0.0009397, -0.0019831, 0.0002886, - -0.0012828, -0.0102453, -0.0001946, 0.0510630, -0.0240702, - 0.2096709, -0.1313166, 0.0055122, -0.6356594, 0.4198696, - 0.8894478}, + 0.0003765, 0.0001517, 0.0026902, 0.0011128, -0.2288154, + -0.0313310, -0.2182349, 0.0220066, -0.5142568, -0.5172974, + -0.0801772, -0.0634072, 0.0072552, -0.5877818, -0.0121590, + 1.7359178, 0.0000238, 0.0153842, -0.0000025, 0.0001286}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, std::vector{26.840425, 21.076327, 9.261571, 6.082216, 3.860363, 2.445106, 1.590058, 0.764862}, std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector{ - 0.0019769, -0.0107609, -0.8494586, 0.0580937, 0.1366863, - -0.3167347, 0.0052139, -0.0001235, 0.0002172, -0.0000261, - -0.0000022, 0.0000046, 0.0003765, 0.0026902, -0.2288154, - -0.2182349, -0.5142568, -0.0801772, 0.0072552, -0.0121590, - 0.0000238, -0.0000025, 0.0016896, 0.0066854, 0.1293386, - 0.3220073, 0.3716809, 0.2607110, 0.0802155, 0.0003242, - 0.0020741, -0.0088027, -0.1335176, 0.0372026, 1.2357655, - -0.6992431, 0.3358924, 0.0096691, -0.0091453, 0.0009479, - 0.0000458, -0.0001038, 0.0001517, 0.0011128, -0.0313310, - 0.0220066, -0.5172974, -0.0634072, -0.5877818, 1.7359178, - 0.0153842, 0.0001286, -0.0011753, 0.0052002, 0.0488817, - -0.0048718, -0.2951158, 0.1540240, -0.8917698, 0.6694630, - 0.8268842, 0.0197176, 0.0009397, -0.0019831, 0.0002886, - -0.0012828, -0.0102453, -0.0001946, 0.0510630, -0.0240702, - 0.2096709, -0.1313166, 0.0055122, -0.6356594, 0.4198696, - 0.8894478}, + std::vector{0.0016896, 0.0066854, 0.1293386, 0.3220073, + 0.3716809, 0.2607110, 0.0802155, + 0.0003242}, std::vector{5}, std::vector{5})})}, {31, SlaterTypeAtom( @@ -1639,24 +1177,16 @@ static const std::map k99l_neutral{ 0.645754}, std::vector{1, 3, 1, 3, 2, 2, 1, 1, 1, 1, 2, 1}, std::vector{ - -0.0020125, 0.0107044, 0.8493642, -0.0517435, -0.1167559, - -0.1089497, 0.3844733, -0.0000545, -0.0001774, 0.0000409, - 0.0000080, -0.0000131, -0.0003531, -0.0024432, 0.1795597, - 0.1551185, 0.6582416, 0.0485330, 0.0027297, 0.0008101, - 0.0002605, 0.0000057, -0.0000046, 0.0016169, 0.0066219, - 0.1418965, 0.3508943, 0.4053581, 0.2240315, 0.0213451, - -0.0000074, 0.0021379, -0.0090307, -0.1184356, 0.0130268, - 0.9606464, 0.8388726, -0.9434169, 0.0481297, 0.0014032, - 0.0004214, 0.0000702, -0.0001202, 0.0001678, 0.0011738, - -0.0174948, 0.0378616, -0.4796254, 0.0568351, 0.4257664, - 0.4598884, 0.2161453, 0.0015260, -0.0004680, 0.0010632, - -0.0046042, -0.0506485, 0.0129238, 0.0751663, 0.8689100, - -0.5220104, 1.4389889, -2.2717431, -0.0160811, -0.0003620, - 0.0005797, -0.0000210, -0.0001513, 0.0026151, -0.0060864, - 0.0830719, -0.0006801, -0.0715253, -0.0179081, -0.2074242, - 0.5634063, 0.5081831, 0.0002349, -0.0010139, -0.0130995, - 0.0058638, -0.0157824, 0.2528832, -0.0984525, 0.2874108, - -0.2434421, -0.9647349, -0.7955805, 2.1805188}, + -0.0020125, 0.0021379, 0.0010632, 0.0002349, 0.0107044, + -0.0090307, -0.0046042, -0.0010139, 0.8493642, -0.1184356, + -0.0506485, -0.0130995, -0.0517435, 0.0130268, 0.0129238, + 0.0058638, -0.1167559, 0.9606464, 0.0751663, -0.0157824, + -0.1089497, 0.8388726, 0.8689100, 0.2528832, 0.3844733, + -0.9434169, -0.5220104, -0.0984525, -0.0000545, 0.0481297, + 1.4389889, 0.2874108, -0.0001774, 0.0014032, -2.2717431, + -0.2434421, 0.0000409, 0.0004214, -0.0160811, -0.9647349, + 0.0000080, 0.0000702, -0.0003620, -0.7955805, -0.0000131, + -0.0001202, 0.0005797, 2.1805188}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1665,49 +1195,22 @@ static const std::map k99l_neutral{ 3.006855, 0.905335, 0.645754}, std::vector{2, 3, 2, 3, 2, 3, 3, 3, 2, 2, 2}, std::vector{ - -0.0020125, 0.0107044, 0.8493642, -0.0517435, -0.1167559, - -0.1089497, 0.3844733, -0.0000545, -0.0001774, 0.0000409, - 0.0000080, -0.0000131, -0.0003531, -0.0024432, 0.1795597, - 0.1551185, 0.6582416, 0.0485330, 0.0027297, 0.0008101, - 0.0002605, 0.0000057, -0.0000046, 0.0016169, 0.0066219, - 0.1418965, 0.3508943, 0.4053581, 0.2240315, 0.0213451, - -0.0000074, 0.0021379, -0.0090307, -0.1184356, 0.0130268, - 0.9606464, 0.8388726, -0.9434169, 0.0481297, 0.0014032, - 0.0004214, 0.0000702, -0.0001202, 0.0001678, 0.0011738, - -0.0174948, 0.0378616, -0.4796254, 0.0568351, 0.4257664, - 0.4598884, 0.2161453, 0.0015260, -0.0004680, 0.0010632, - -0.0046042, -0.0506485, 0.0129238, 0.0751663, 0.8689100, - -0.5220104, 1.4389889, -2.2717431, -0.0160811, -0.0003620, - 0.0005797, -0.0000210, -0.0001513, 0.0026151, -0.0060864, - 0.0830719, -0.0006801, -0.0715253, -0.0179081, -0.2074242, - 0.5634063, 0.5081831, 0.0002349, -0.0010139, -0.0130995, - 0.0058638, -0.0157824, 0.2528832, -0.0984525, 0.2874108, - -0.2434421, -0.9647349, -0.7955805, 2.1805188}, + -0.0003531, 0.0001678, -0.0000210, -0.0024432, 0.0011738, + -0.0001513, 0.1795597, -0.0174948, 0.0026151, 0.1551185, + 0.0378616, -0.0060864, 0.6582416, -0.4796254, 0.0830719, + 0.0485330, 0.0568351, -0.0006801, 0.0027297, 0.4257664, + -0.0715253, 0.0008101, 0.4598884, -0.0179081, 0.0002605, + 0.2161453, -0.2074242, 0.0000057, 0.0015260, 0.5634063, + -0.0000046, -0.0004680, 0.5081831}, std::vector{3, 3, 1}, std::vector{3, 3, 0}), SlaterTypeAtomicShell( 2, std::vector{28.295386, 22.128835, 9.633176, 6.261006, 3.907149, 2.459171, 1.565609, 0.645754}, std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector{ - -0.0020125, 0.0107044, 0.8493642, -0.0517435, -0.1167559, - -0.1089497, 0.3844733, -0.0000545, -0.0001774, 0.0000409, - 0.0000080, -0.0000131, -0.0003531, -0.0024432, 0.1795597, - 0.1551185, 0.6582416, 0.0485330, 0.0027297, 0.0008101, - 0.0002605, 0.0000057, -0.0000046, 0.0016169, 0.0066219, - 0.1418965, 0.3508943, 0.4053581, 0.2240315, 0.0213451, - -0.0000074, 0.0021379, -0.0090307, -0.1184356, 0.0130268, - 0.9606464, 0.8388726, -0.9434169, 0.0481297, 0.0014032, - 0.0004214, 0.0000702, -0.0001202, 0.0001678, 0.0011738, - -0.0174948, 0.0378616, -0.4796254, 0.0568351, 0.4257664, - 0.4598884, 0.2161453, 0.0015260, -0.0004680, 0.0010632, - -0.0046042, -0.0506485, 0.0129238, 0.0751663, 0.8689100, - -0.5220104, 1.4389889, -2.2717431, -0.0160811, -0.0003620, - 0.0005797, -0.0000210, -0.0001513, 0.0026151, -0.0060864, - 0.0830719, -0.0006801, -0.0715253, -0.0179081, -0.2074242, - 0.5634063, 0.5081831, 0.0002349, -0.0010139, -0.0130995, - 0.0058638, -0.0157824, 0.2528832, -0.0984525, 0.2874108, - -0.2434421, -0.9647349, -0.7955805, 2.1805188}, + std::vector{0.0016169, 0.0066219, 0.1418965, 0.3508943, + 0.4053581, 0.2240315, 0.0213451, + -0.0000074}, std::vector{5}, std::vector{5})})}, {32, SlaterTypeAtom( @@ -1728,24 +1231,16 @@ static const std::map k99l_neutral{ 0.758093}, std::vector{1, 3, 1, 3, 2, 2, 1, 1, 1, 1, 2, 1}, std::vector{ - -0.0018078, 0.0095437, 0.8454451, -0.0516573, -0.1204391, - -0.1111409, 0.3934758, 0.0006752, -0.0004116, 0.0001034, - 0.0000151, -0.0000258, -0.0002894, -0.0021391, 0.1874945, - 0.1674549, 0.6453349, 0.0412213, 0.0021424, 0.0009650, - 0.0001725, 0.0000048, -0.0000053, 0.0017565, 0.0068668, - 0.1520527, 0.3529406, 0.4126107, 0.1985465, 0.0121971, - -0.0000393, 0.0019448, -0.0080920, -0.1103075, 0.0081985, - 0.9323112, 0.8888362, -0.9655455, 0.0470433, -0.0004295, - 0.0007647, 0.0001016, -0.0001848, 0.0001467, 0.0010724, - -0.0207694, 0.0316648, -0.4855325, 0.0727783, 0.3973735, - 0.4512341, 0.2423111, 0.0017566, -0.0004771, 0.0009669, - -0.0041242, -0.0487858, 0.0126617, 0.0633297, 0.8844335, - -0.5243957, 1.6725097, -2.4962937, -0.0241003, -0.0001309, - 0.0000402, -0.0000209, -0.0001602, 0.0034417, -0.0067488, - 0.1056609, 0.0000900, -0.0749832, 0.0073854, -0.3131488, - 0.7111911, 0.3907760, 0.0001918, -0.0008175, -0.0142534, - 0.0082456, -0.0296369, 0.2942394, -0.0975860, 0.3053093, - -0.1116297, -1.2393662, -0.7723292, 2.2389290}, + -0.0018078, 0.0019448, 0.0009669, 0.0001918, 0.0095437, + -0.0080920, -0.0041242, -0.0008175, 0.8454451, -0.1103075, + -0.0487858, -0.0142534, -0.0516573, 0.0081985, 0.0126617, + 0.0082456, -0.1204391, 0.9323112, 0.0633297, -0.0296369, + -0.1111409, 0.8888362, 0.8844335, 0.2942394, 0.3934758, + -0.9655455, -0.5243957, -0.0975860, 0.0006752, 0.0470433, + 1.6725097, 0.3053093, -0.0004116, -0.0004295, -2.4962937, + -0.1116297, 0.0001034, 0.0007647, -0.0241003, -1.2393662, + 0.0000151, 0.0001016, -0.0001309, -0.7723292, -0.0000258, + -0.0001848, 0.0000402, 2.2389290}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1754,49 +1249,22 @@ static const std::map k99l_neutral{ 3.291863, 1.061577, 0.758093}, std::vector{2, 3, 2, 3, 2, 3, 3, 3, 2, 2, 2}, std::vector{ - -0.0018078, 0.0095437, 0.8454451, -0.0516573, -0.1204391, - -0.1111409, 0.3934758, 0.0006752, -0.0004116, 0.0001034, - 0.0000151, -0.0000258, -0.0002894, -0.0021391, 0.1874945, - 0.1674549, 0.6453349, 0.0412213, 0.0021424, 0.0009650, - 0.0001725, 0.0000048, -0.0000053, 0.0017565, 0.0068668, - 0.1520527, 0.3529406, 0.4126107, 0.1985465, 0.0121971, - -0.0000393, 0.0019448, -0.0080920, -0.1103075, 0.0081985, - 0.9323112, 0.8888362, -0.9655455, 0.0470433, -0.0004295, - 0.0007647, 0.0001016, -0.0001848, 0.0001467, 0.0010724, - -0.0207694, 0.0316648, -0.4855325, 0.0727783, 0.3973735, - 0.4512341, 0.2423111, 0.0017566, -0.0004771, 0.0009669, - -0.0041242, -0.0487858, 0.0126617, 0.0633297, 0.8844335, - -0.5243957, 1.6725097, -2.4962937, -0.0241003, -0.0001309, - 0.0000402, -0.0000209, -0.0001602, 0.0034417, -0.0067488, - 0.1056609, 0.0000900, -0.0749832, 0.0073854, -0.3131488, - 0.7111911, 0.3907760, 0.0001918, -0.0008175, -0.0142534, - 0.0082456, -0.0296369, 0.2942394, -0.0975860, 0.3053093, - -0.1116297, -1.2393662, -0.7723292, 2.2389290}, + -0.0002894, 0.0001467, -0.0000209, -0.0021391, 0.0010724, + -0.0001602, 0.1874945, -0.0207694, 0.0034417, 0.1674549, + 0.0316648, -0.0067488, 0.6453349, -0.4855325, 0.1056609, + 0.0412213, 0.0727783, 0.0000900, 0.0021424, 0.3973735, + -0.0749832, 0.0009650, 0.4512341, 0.0073854, 0.0001725, + 0.2423111, -0.3131488, 0.0000048, 0.0017566, 0.7111911, + -0.0000053, -0.0004771, 0.3907760}, std::vector{3, 3, 2}, std::vector{3, 3, 0}), SlaterTypeAtomicShell( 2, std::vector{28.893923, 22.744772, 9.975534, 6.535857, 4.150742, 2.687443, 1.649905, 0.758093}, std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector{ - -0.0018078, 0.0095437, 0.8454451, -0.0516573, -0.1204391, - -0.1111409, 0.3934758, 0.0006752, -0.0004116, 0.0001034, - 0.0000151, -0.0000258, -0.0002894, -0.0021391, 0.1874945, - 0.1674549, 0.6453349, 0.0412213, 0.0021424, 0.0009650, - 0.0001725, 0.0000048, -0.0000053, 0.0017565, 0.0068668, - 0.1520527, 0.3529406, 0.4126107, 0.1985465, 0.0121971, - -0.0000393, 0.0019448, -0.0080920, -0.1103075, 0.0081985, - 0.9323112, 0.8888362, -0.9655455, 0.0470433, -0.0004295, - 0.0007647, 0.0001016, -0.0001848, 0.0001467, 0.0010724, - -0.0207694, 0.0316648, -0.4855325, 0.0727783, 0.3973735, - 0.4512341, 0.2423111, 0.0017566, -0.0004771, 0.0009669, - -0.0041242, -0.0487858, 0.0126617, 0.0633297, 0.8844335, - -0.5243957, 1.6725097, -2.4962937, -0.0241003, -0.0001309, - 0.0000402, -0.0000209, -0.0001602, 0.0034417, -0.0067488, - 0.1056609, 0.0000900, -0.0749832, 0.0073854, -0.3131488, - 0.7111911, 0.3907760, 0.0001918, -0.0008175, -0.0142534, - 0.0082456, -0.0296369, 0.2942394, -0.0975860, 0.3053093, - -0.1116297, -1.2393662, -0.7723292, 2.2389290}, + std::vector{0.0017565, 0.0068668, 0.1520527, 0.3529406, + 0.4126107, 0.1985465, 0.0121971, + -0.0000393}, std::vector{5}, std::vector{5})})}, {33, SlaterTypeAtom( @@ -1818,24 +1286,16 @@ static const std::map k99l_neutral{ 0.859631}, std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1}, std::vector{ - -0.0097888, 0.0198534, 0.9797520, -0.0227791, 0.0528492, - -0.0175215, -0.0074662, 0.0102517, -0.0001299, -0.0000951, - 0.0001410, -0.0001060, -0.0061590, -0.0140545, 0.3456543, - 0.4376157, 0.3082380, 0.0200905, -0.0059676, 0.0015992, - -0.0002968, 0.0003860, -0.0001796, 0.0014237, 0.0062462, - 0.1460825, 0.3475138, 0.4309220, 0.1851549, 0.0082224, - -0.0000252, 0.0472799, -0.0526307, -0.3963765, 0.1035166, - 0.7947179, 0.1934033, -0.0413055, 0.0681277, -0.0048316, - 0.0005478, -0.0005699, 0.0003827, 0.0037916, 0.0084961, - -0.1640727, -0.2006209, -0.2996379, 0.6449960, 0.4353153, - 0.1816630, 0.0029471, -0.0016209, 0.0005881, 0.0196598, - -0.0221499, -0.1569388, 0.0387603, 0.4195814, 0.3662879, - -0.1365817, -1.0360940, -0.1315030, 0.0048884, -0.0050606, - 0.0031013, -0.0009478, -0.0021377, 0.0382923, 0.0453519, - 0.0772161, -0.1889786, -0.0794897, -0.1723025, 0.2164620, - 0.6834376, 0.1978196, 0.0054786, -0.0062164, -0.0436365, - 0.0098545, 0.1211463, 0.1232891, 0.0138823, -0.2530920, - -0.5047831, 0.4859887, 0.7161727, 0.0695486}, + -0.0097888, 0.0472799, 0.0196598, 0.0054786, 0.0198534, + -0.0526307, -0.0221499, -0.0062164, 0.9797520, -0.3963765, + -0.1569388, -0.0436365, -0.0227791, 0.1035166, 0.0387603, + 0.0098545, 0.0528492, 0.7947179, 0.4195814, 0.1211463, + -0.0175215, 0.1934033, 0.3662879, 0.1232891, -0.0074662, + -0.0413055, -0.1365817, 0.0138823, 0.0102517, 0.0681277, + -1.0360940, -0.2530920, -0.0001299, -0.0048316, -0.1315030, + -0.5047831, -0.0000951, 0.0005478, 0.0048884, 0.4859887, + 0.0001410, -0.0005699, -0.0050606, 0.7161727, -0.0001060, + 0.0003827, 0.0031013, 0.0695486}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1844,49 +1304,22 @@ static const std::map k99l_neutral{ 1.841936, 1.059631, 0.859631}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, std::vector{ - -0.0097888, 0.0198534, 0.9797520, -0.0227791, 0.0528492, - -0.0175215, -0.0074662, 0.0102517, -0.0001299, -0.0000951, - 0.0001410, -0.0001060, -0.0061590, -0.0140545, 0.3456543, - 0.4376157, 0.3082380, 0.0200905, -0.0059676, 0.0015992, - -0.0002968, 0.0003860, -0.0001796, 0.0014237, 0.0062462, - 0.1460825, 0.3475138, 0.4309220, 0.1851549, 0.0082224, - -0.0000252, 0.0472799, -0.0526307, -0.3963765, 0.1035166, - 0.7947179, 0.1934033, -0.0413055, 0.0681277, -0.0048316, - 0.0005478, -0.0005699, 0.0003827, 0.0037916, 0.0084961, - -0.1640727, -0.2006209, -0.2996379, 0.6449960, 0.4353153, - 0.1816630, 0.0029471, -0.0016209, 0.0005881, 0.0196598, - -0.0221499, -0.1569388, 0.0387603, 0.4195814, 0.3662879, - -0.1365817, -1.0360940, -0.1315030, 0.0048884, -0.0050606, - 0.0031013, -0.0009478, -0.0021377, 0.0382923, 0.0453519, - 0.0772161, -0.1889786, -0.0794897, -0.1723025, 0.2164620, - 0.6834376, 0.1978196, 0.0054786, -0.0062164, -0.0436365, - 0.0098545, 0.1211463, 0.1232891, 0.0138823, -0.2530920, - -0.5047831, 0.4859887, 0.7161727, 0.0695486}, + -0.0061590, 0.0037916, -0.0009478, -0.0140545, 0.0084961, + -0.0021377, 0.3456543, -0.1640727, 0.0382923, 0.4376157, + -0.2006209, 0.0453519, 0.3082380, -0.2996379, 0.0772161, + 0.0200905, 0.6449960, -0.1889786, -0.0059676, 0.4353153, + -0.0794897, 0.0015992, 0.1816630, -0.1723025, -0.0002968, + 0.0029471, 0.2164620, 0.0003860, -0.0016209, 0.6834376, + -0.0001796, 0.0005881, 0.1978196}, std::vector{3, 3, 3}, std::vector{3, 3, 0}), SlaterTypeAtomicShell( 2, std::vector{31.332509, 24.312793, 10.554143, 6.987846, 4.485271, 2.935044, 1.733242, 0.859631}, std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector{ - -0.0097888, 0.0198534, 0.9797520, -0.0227791, 0.0528492, - -0.0175215, -0.0074662, 0.0102517, -0.0001299, -0.0000951, - 0.0001410, -0.0001060, -0.0061590, -0.0140545, 0.3456543, - 0.4376157, 0.3082380, 0.0200905, -0.0059676, 0.0015992, - -0.0002968, 0.0003860, -0.0001796, 0.0014237, 0.0062462, - 0.1460825, 0.3475138, 0.4309220, 0.1851549, 0.0082224, - -0.0000252, 0.0472799, -0.0526307, -0.3963765, 0.1035166, - 0.7947179, 0.1934033, -0.0413055, 0.0681277, -0.0048316, - 0.0005478, -0.0005699, 0.0003827, 0.0037916, 0.0084961, - -0.1640727, -0.2006209, -0.2996379, 0.6449960, 0.4353153, - 0.1816630, 0.0029471, -0.0016209, 0.0005881, 0.0196598, - -0.0221499, -0.1569388, 0.0387603, 0.4195814, 0.3662879, - -0.1365817, -1.0360940, -0.1315030, 0.0048884, -0.0050606, - 0.0031013, -0.0009478, -0.0021377, 0.0382923, 0.0453519, - 0.0772161, -0.1889786, -0.0794897, -0.1723025, 0.2164620, - 0.6834376, 0.1978196, 0.0054786, -0.0062164, -0.0436365, - 0.0098545, 0.1211463, 0.1232891, 0.0138823, -0.2530920, - -0.5047831, 0.4859887, 0.7161727, 0.0695486}, + std::vector{0.0014237, 0.0062462, 0.1460825, 0.3475138, + 0.4309220, 0.1851549, 0.0082224, + -0.0000252}, std::vector{5}, std::vector{5})})}, {34, SlaterTypeAtom( @@ -1908,24 +1341,16 @@ static const std::map k99l_neutral{ 0.897613}, std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1}, std::vector{ - 0.0116221, -0.0210440, -0.9787411, 0.0252435, -0.0666383, - 0.0299996, 0.0120725, -0.0170254, 0.0009320, 0.0000644, - -0.0001040, 0.0000687, -0.0064723, -0.0144032, 0.3393958, - 0.4351493, 0.3162317, 0.0221612, -0.0069670, 0.0019448, - 0.0006140, -0.0006687, -0.0000971, 0.0015379, 0.0064220, - 0.1590899, 0.3528155, 0.4300900, 0.1600225, 0.0063665, - -0.0000598, 0.0444538, -0.0512570, -0.3916991, 0.1049385, - 0.8671612, 0.0972875, -0.0629209, 0.1028540, -0.0107288, - 0.0011542, -0.0009378, 0.0005024, -0.0039597, -0.0086921, - 0.1630156, 0.2015918, 0.3039687, -0.6238082, -0.4717771, - -0.1636869, 0.0038219, -0.0066164, 0.0003477, -0.0185939, - 0.0217226, 0.1564411, -0.0392985, -0.4567798, -0.3055537, - 0.2383658, 0.8959612, 0.1561662, -0.0044467, 0.0042356, - -0.0019600, -0.0010594, -0.0023336, 0.0412546, 0.0496825, - 0.0849833, -0.2107925, -0.0982097, -0.2430954, -0.5070019, - 1.5097405, 0.1154106, 0.0054869, -0.0064574, -0.0461073, - 0.0105428, 0.1407371, 0.1126788, -0.0101153, -0.1833988, - -0.6121357, 0.5140505, 0.7311799, 0.0642519}, + 0.0116221, 0.0444538, -0.0185939, 0.0054869, -0.0210440, + -0.0512570, 0.0217226, -0.0064574, -0.9787411, -0.3916991, + 0.1564411, -0.0461073, 0.0252435, 0.1049385, -0.0392985, + 0.0105428, -0.0666383, 0.8671612, -0.4567798, 0.1407371, + 0.0299996, 0.0972875, -0.3055537, 0.1126788, 0.0120725, + -0.0629209, 0.2383658, -0.0101153, -0.0170254, 0.1028540, + 0.8959612, -0.1833988, 0.0009320, -0.0107288, 0.1561662, + -0.6121357, 0.0000644, 0.0011542, -0.0044467, 0.5140505, + -0.0001040, -0.0009378, 0.0042356, 0.7311799, 0.0000687, + 0.0005024, -0.0019600, 0.0642519}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1934,49 +1359,22 @@ static const std::map k99l_neutral{ 1.319656, 1.131217, 0.897613}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, std::vector{ - 0.0116221, -0.0210440, -0.9787411, 0.0252435, -0.0666383, - 0.0299996, 0.0120725, -0.0170254, 0.0009320, 0.0000644, - -0.0001040, 0.0000687, -0.0064723, -0.0144032, 0.3393958, - 0.4351493, 0.3162317, 0.0221612, -0.0069670, 0.0019448, - 0.0006140, -0.0006687, -0.0000971, 0.0015379, 0.0064220, - 0.1590899, 0.3528155, 0.4300900, 0.1600225, 0.0063665, - -0.0000598, 0.0444538, -0.0512570, -0.3916991, 0.1049385, - 0.8671612, 0.0972875, -0.0629209, 0.1028540, -0.0107288, - 0.0011542, -0.0009378, 0.0005024, -0.0039597, -0.0086921, - 0.1630156, 0.2015918, 0.3039687, -0.6238082, -0.4717771, - -0.1636869, 0.0038219, -0.0066164, 0.0003477, -0.0185939, - 0.0217226, 0.1564411, -0.0392985, -0.4567798, -0.3055537, - 0.2383658, 0.8959612, 0.1561662, -0.0044467, 0.0042356, - -0.0019600, -0.0010594, -0.0023336, 0.0412546, 0.0496825, - 0.0849833, -0.2107925, -0.0982097, -0.2430954, -0.5070019, - 1.5097405, 0.1154106, 0.0054869, -0.0064574, -0.0461073, - 0.0105428, 0.1407371, 0.1126788, -0.0101153, -0.1833988, - -0.6121357, 0.5140505, 0.7311799, 0.0642519}, + -0.0064723, -0.0039597, -0.0010594, -0.0144032, -0.0086921, + -0.0023336, 0.3393958, 0.1630156, 0.0412546, 0.4351493, + 0.2015918, 0.0496825, 0.3162317, 0.3039687, 0.0849833, + 0.0221612, -0.6238082, -0.2107925, -0.0069670, -0.4717771, + -0.0982097, 0.0019448, -0.1636869, -0.2430954, 0.0006140, + 0.0038219, -0.5070019, -0.0006687, -0.0066164, 1.5097405, + -0.0000971, 0.0003477, 0.1154106}, std::vector{3, 3, 3}, std::vector{3, 3, 1}), SlaterTypeAtomicShell( 2, std::vector{31.897983, 24.931347, 10.860020, 7.194093, 4.709428, 3.150997, 1.826977, 0.897613}, std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector{ - 0.0116221, -0.0210440, -0.9787411, 0.0252435, -0.0666383, - 0.0299996, 0.0120725, -0.0170254, 0.0009320, 0.0000644, - -0.0001040, 0.0000687, -0.0064723, -0.0144032, 0.3393958, - 0.4351493, 0.3162317, 0.0221612, -0.0069670, 0.0019448, - 0.0006140, -0.0006687, -0.0000971, 0.0015379, 0.0064220, - 0.1590899, 0.3528155, 0.4300900, 0.1600225, 0.0063665, - -0.0000598, 0.0444538, -0.0512570, -0.3916991, 0.1049385, - 0.8671612, 0.0972875, -0.0629209, 0.1028540, -0.0107288, - 0.0011542, -0.0009378, 0.0005024, -0.0039597, -0.0086921, - 0.1630156, 0.2015918, 0.3039687, -0.6238082, -0.4717771, - -0.1636869, 0.0038219, -0.0066164, 0.0003477, -0.0185939, - 0.0217226, 0.1564411, -0.0392985, -0.4567798, -0.3055537, - 0.2383658, 0.8959612, 0.1561662, -0.0044467, 0.0042356, - -0.0019600, -0.0010594, -0.0023336, 0.0412546, 0.0496825, - 0.0849833, -0.2107925, -0.0982097, -0.2430954, -0.5070019, - 1.5097405, 0.1154106, 0.0054869, -0.0064574, -0.0461073, - 0.0105428, 0.1407371, 0.1126788, -0.0101153, -0.1833988, - -0.6121357, 0.5140505, 0.7311799, 0.0642519}, + std::vector{0.0015379, 0.0064220, 0.1590899, 0.3528155, + 0.4300900, 0.1600225, 0.0063665, + -0.0000598}, std::vector{5}, std::vector{5})})}, {35, SlaterTypeAtom( @@ -1998,24 +1396,16 @@ static const std::map k99l_neutral{ 0.956123}, std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1}, std::vector{ - 0.0132508, -0.0219336, -0.9789724, 0.0253791, -0.0670808, - 0.0289285, 0.0102296, -0.0146305, 0.0008038, 0.0000833, - -0.0001113, 0.0000698, -0.0063355, -0.0138313, 0.3363151, - 0.4266203, 0.3220530, 0.0256818, -0.0057859, 0.0017227, - 0.0005547, -0.0006631, -0.0000497, 0.0015744, 0.0065093, - 0.1729358, 0.3589234, 0.4257609, 0.1382342, 0.0047765, - -0.0000021, 0.0450195, -0.0507053, -0.3924497, 0.1059948, - 0.8246160, 0.1376069, -0.0663372, 0.1110553, -0.0121144, - 0.0007303, -0.0006410, 0.0003342, -0.0039510, -0.0085171, - 0.1634189, 0.1987104, 0.3063350, -0.4905817, -0.5755623, - -0.1975788, 0.0055771, -0.0096331, 0.0002427, -0.0189118, - 0.0216413, 0.1581023, -0.0388122, -0.4284223, -0.3156266, - 0.3531964, 0.6962321, 0.2248232, -0.0022267, 0.0032532, - -0.0014231, -0.0011454, -0.0024762, 0.0445753, 0.0526007, - 0.0930826, -0.1864795, -0.1379073, -0.2798173, -0.5058575, - 1.5077209, 0.1395336, 0.0058177, -0.0067230, -0.0486811, - 0.0105546, 0.1395496, 0.1221182, -0.0316647, -0.0508543, - -0.7490550, 0.6210919, 0.6569533, 0.0420710}, + 0.0132508, 0.0450195, -0.0189118, 0.0058177, -0.0219336, + -0.0507053, 0.0216413, -0.0067230, -0.9789724, -0.3924497, + 0.1581023, -0.0486811, 0.0253791, 0.1059948, -0.0388122, + 0.0105546, -0.0670808, 0.8246160, -0.4284223, 0.1395496, + 0.0289285, 0.1376069, -0.3156266, 0.1221182, 0.0102296, + -0.0663372, 0.3531964, -0.0316647, -0.0146305, 0.1110553, + 0.6962321, -0.0508543, 0.0008038, -0.0121144, 0.2248232, + -0.7490550, 0.0000833, 0.0007303, -0.0022267, 0.6210919, + -0.0001113, -0.0006410, 0.0032532, 0.6569533, 0.0000698, + 0.0003342, -0.0014231, 0.0420710}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -2024,49 +1414,22 @@ static const std::map k99l_neutral{ 1.483284, 1.265163, 0.956123}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, std::vector{ - 0.0132508, -0.0219336, -0.9789724, 0.0253791, -0.0670808, - 0.0289285, 0.0102296, -0.0146305, 0.0008038, 0.0000833, - -0.0001113, 0.0000698, -0.0063355, -0.0138313, 0.3363151, - 0.4266203, 0.3220530, 0.0256818, -0.0057859, 0.0017227, - 0.0005547, -0.0006631, -0.0000497, 0.0015744, 0.0065093, - 0.1729358, 0.3589234, 0.4257609, 0.1382342, 0.0047765, - -0.0000021, 0.0450195, -0.0507053, -0.3924497, 0.1059948, - 0.8246160, 0.1376069, -0.0663372, 0.1110553, -0.0121144, - 0.0007303, -0.0006410, 0.0003342, -0.0039510, -0.0085171, - 0.1634189, 0.1987104, 0.3063350, -0.4905817, -0.5755623, - -0.1975788, 0.0055771, -0.0096331, 0.0002427, -0.0189118, - 0.0216413, 0.1581023, -0.0388122, -0.4284223, -0.3156266, - 0.3531964, 0.6962321, 0.2248232, -0.0022267, 0.0032532, - -0.0014231, -0.0011454, -0.0024762, 0.0445753, 0.0526007, - 0.0930826, -0.1864795, -0.1379073, -0.2798173, -0.5058575, - 1.5077209, 0.1395336, 0.0058177, -0.0067230, -0.0486811, - 0.0105546, 0.1395496, 0.1221182, -0.0316647, -0.0508543, - -0.7490550, 0.6210919, 0.6569533, 0.0420710}, + -0.0063355, -0.0039510, -0.0011454, -0.0138313, -0.0085171, + -0.0024762, 0.3363151, 0.1634189, 0.0445753, 0.4266203, + 0.1987104, 0.0526007, 0.3220530, 0.3063350, 0.0930826, + 0.0256818, -0.4905817, -0.1864795, -0.0057859, -0.5755623, + -0.1379073, 0.0017227, -0.1975788, -0.2798173, 0.0005547, + 0.0055771, -0.5058575, -0.0006631, -0.0096331, 1.5077209, + -0.0000497, 0.0002427, 0.1395336}, std::vector{3, 3, 3}, std::vector{3, 3, 2}), SlaterTypeAtomicShell( 2, std::vector{32.846999, 25.721481, 11.166998, 7.375640, 4.935945, 3.345405, 1.916340, 0.956123}, std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector{ - 0.0132508, -0.0219336, -0.9789724, 0.0253791, -0.0670808, - 0.0289285, 0.0102296, -0.0146305, 0.0008038, 0.0000833, - -0.0001113, 0.0000698, -0.0063355, -0.0138313, 0.3363151, - 0.4266203, 0.3220530, 0.0256818, -0.0057859, 0.0017227, - 0.0005547, -0.0006631, -0.0000497, 0.0015744, 0.0065093, - 0.1729358, 0.3589234, 0.4257609, 0.1382342, 0.0047765, - -0.0000021, 0.0450195, -0.0507053, -0.3924497, 0.1059948, - 0.8246160, 0.1376069, -0.0663372, 0.1110553, -0.0121144, - 0.0007303, -0.0006410, 0.0003342, -0.0039510, -0.0085171, - 0.1634189, 0.1987104, 0.3063350, -0.4905817, -0.5755623, - -0.1975788, 0.0055771, -0.0096331, 0.0002427, -0.0189118, - 0.0216413, 0.1581023, -0.0388122, -0.4284223, -0.3156266, - 0.3531964, 0.6962321, 0.2248232, -0.0022267, 0.0032532, - -0.0014231, -0.0011454, -0.0024762, 0.0445753, 0.0526007, - 0.0930826, -0.1864795, -0.1379073, -0.2798173, -0.5058575, - 1.5077209, 0.1395336, 0.0058177, -0.0067230, -0.0486811, - 0.0105546, 0.1395496, 0.1221182, -0.0316647, -0.0508543, - -0.7490550, 0.6210919, 0.6569533, 0.0420710}, + std::vector{0.0015744, 0.0065093, 0.1729358, 0.3589234, + 0.4257609, 0.1382342, 0.0047765, + -0.0000021}, std::vector{5}, std::vector{5})})}, {36, SlaterTypeAtom( @@ -2088,24 +1451,16 @@ static const std::map k99l_neutral{ 1.023901}, std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1}, std::vector{ - 0.0148759, -0.0234416, -0.9783877, 0.0259097, -0.0689468, - 0.0291144, 0.0095501, -0.0137021, 0.0006363, 0.0001085, - -0.0001339, 0.0000824, -0.0062132, -0.0133944, 0.3355068, - 0.4219443, 0.3213774, 0.0286895, -0.0034907, 0.0012162, - 0.0003760, -0.0004632, -0.0000170, 0.0015784, 0.0064515, - 0.1841738, 0.3761312, 0.4160275, 0.1139990, 0.0039681, - 0.0000090, 0.0439991, -0.0508013, -0.3906898, 0.1062937, - 0.7865245, 0.1733641, -0.0684596, 0.1177337, -0.0134150, - 0.0005485, -0.0005428, 0.0002903, -0.0039511, -0.0084081, - 0.1656088, 0.1992198, 0.3102247, -0.3970577, -0.6549448, - -0.2207516, 0.0056800, -0.0090577, 0.0004744, -0.0185648, - 0.0218088, 0.1586820, -0.0384550, -0.4023743, -0.3230848, - 0.4573148, 0.4908703, 0.3098497, -0.0005023, 0.0025103, - -0.0010443, -0.0012127, -0.0025837, 0.0478133, 0.0558041, - 0.1007406, -0.1665597, -0.1758964, -0.3108946, -0.5032745, - 1.5227627, 0.1439485, 0.0059175, -0.0070282, -0.0507087, - 0.0106434, 0.1369390, 0.1300108, -0.0513369, 0.0963564, - -0.9038936, 0.6794236, 0.6213645, 0.0338756}, + 0.0148759, 0.0439991, -0.0185648, 0.0059175, -0.0234416, + -0.0508013, 0.0218088, -0.0070282, -0.9783877, -0.3906898, + 0.1586820, -0.0507087, 0.0259097, 0.1062937, -0.0384550, + 0.0106434, -0.0689468, 0.7865245, -0.4023743, 0.1369390, + 0.0291144, 0.1733641, -0.3230848, 0.1300108, 0.0095501, + -0.0684596, 0.4573148, -0.0513369, -0.0137021, 0.1177337, + 0.4908703, 0.0963564, 0.0006363, -0.0134150, 0.3098497, + -0.9038936, 0.0001085, 0.0005485, -0.0005023, 0.6794236, + -0.0001339, -0.0005428, 0.0025103, 0.6213645, 0.0000824, + 0.0002903, -0.0010443, 0.0338756}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -2114,49 +1469,22 @@ static const std::map k99l_neutral{ 1.641161, 1.395473, 1.023901}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, std::vector{ - 0.0148759, -0.0234416, -0.9783877, 0.0259097, -0.0689468, - 0.0291144, 0.0095501, -0.0137021, 0.0006363, 0.0001085, - -0.0001339, 0.0000824, -0.0062132, -0.0133944, 0.3355068, - 0.4219443, 0.3213774, 0.0286895, -0.0034907, 0.0012162, - 0.0003760, -0.0004632, -0.0000170, 0.0015784, 0.0064515, - 0.1841738, 0.3761312, 0.4160275, 0.1139990, 0.0039681, - 0.0000090, 0.0439991, -0.0508013, -0.3906898, 0.1062937, - 0.7865245, 0.1733641, -0.0684596, 0.1177337, -0.0134150, - 0.0005485, -0.0005428, 0.0002903, -0.0039511, -0.0084081, - 0.1656088, 0.1992198, 0.3102247, -0.3970577, -0.6549448, - -0.2207516, 0.0056800, -0.0090577, 0.0004744, -0.0185648, - 0.0218088, 0.1586820, -0.0384550, -0.4023743, -0.3230848, - 0.4573148, 0.4908703, 0.3098497, -0.0005023, 0.0025103, - -0.0010443, -0.0012127, -0.0025837, 0.0478133, 0.0558041, - 0.1007406, -0.1665597, -0.1758964, -0.3108946, -0.5032745, - 1.5227627, 0.1439485, 0.0059175, -0.0070282, -0.0507087, - 0.0106434, 0.1369390, 0.1300108, -0.0513369, 0.0963564, - -0.9038936, 0.6794236, 0.6213645, 0.0338756}, + -0.0062132, -0.0039511, -0.0012127, -0.0133944, -0.0084081, + -0.0025837, 0.3355068, 0.1656088, 0.0478133, 0.4219443, + 0.1992198, 0.0558041, 0.3213774, 0.3102247, 0.1007406, + 0.0286895, -0.3970577, -0.1665597, -0.0034907, -0.6549448, + -0.1758964, 0.0012162, -0.2207516, -0.3108946, 0.0003760, + 0.0056800, -0.5032745, -0.0004632, -0.0090577, 1.5227627, + -0.0000170, 0.0004744, 0.1439485}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{33.868162, 26.569736, 11.514091, 7.536640, 5.124374, 3.510570, 2.025551, 1.023901}, std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector{ - 0.0148759, -0.0234416, -0.9783877, 0.0259097, -0.0689468, - 0.0291144, 0.0095501, -0.0137021, 0.0006363, 0.0001085, - -0.0001339, 0.0000824, -0.0062132, -0.0133944, 0.3355068, - 0.4219443, 0.3213774, 0.0286895, -0.0034907, 0.0012162, - 0.0003760, -0.0004632, -0.0000170, 0.0015784, 0.0064515, - 0.1841738, 0.3761312, 0.4160275, 0.1139990, 0.0039681, - 0.0000090, 0.0439991, -0.0508013, -0.3906898, 0.1062937, - 0.7865245, 0.1733641, -0.0684596, 0.1177337, -0.0134150, - 0.0005485, -0.0005428, 0.0002903, -0.0039511, -0.0084081, - 0.1656088, 0.1992198, 0.3102247, -0.3970577, -0.6549448, - -0.2207516, 0.0056800, -0.0090577, 0.0004744, -0.0185648, - 0.0218088, 0.1586820, -0.0384550, -0.4023743, -0.3230848, - 0.4573148, 0.4908703, 0.3098497, -0.0005023, 0.0025103, - -0.0010443, -0.0012127, -0.0025837, 0.0478133, 0.0558041, - 0.1007406, -0.1665597, -0.1758964, -0.3108946, -0.5032745, - 1.5227627, 0.1439485, 0.0059175, -0.0070282, -0.0507087, - 0.0106434, 0.1369390, 0.1300108, -0.0513369, 0.0963564, - -0.9038936, 0.6794236, 0.6213645, 0.0338756}, + std::vector{0.0015784, 0.0064515, 0.1841738, 0.3761312, + 0.4160275, 0.1139990, 0.0039681, + 0.0000090}, std::vector{5}, std::vector{5})})}, {37, SlaterTypeAtom( @@ -2179,29 +1507,20 @@ static const std::map k99l_neutral{ 0.525141, 0.525102}, std::vector{1, 3, 1, 4, 2, 3, 4, 4, 2, 2, 2, 2, 2, 3}, std::vector{ - -0.0142902, 0.0216673, 0.9805321, -0.0240895, 0.0647545, - -0.0266718, -0.0043941, -0.0024274, 0.0089300, -0.0001051, - 0.0001022, -0.0000457, 0.0000215, -0.0000103, -0.0048819, - -0.0111043, 0.3350514, 0.4123617, 0.3165616, 0.0365816, - -0.0009949, 0.0006207, 0.0000967, -0.0001351, -0.0000017, - 0.0014099, 0.0061088, 0.1911086, 0.4082720, 0.4103741, - 0.0783208, 0.0005687, -0.0000269, 0.0475276, -0.0502724, - -0.3976681, 0.1068233, 0.8075864, 0.1603309, -0.0370828, - -0.0257528, 0.0887017, 0.0000388, -0.0002100, 0.0001280, - -0.0000690, 0.0000339, -0.0033211, -0.0074303, 0.1692676, - 0.1983483, 0.3170480, -0.3207522, -0.7038279, -0.2609028, - 0.0049228, -0.0076509, -0.0000070, -0.0202379, 0.0217619, - 0.1630787, -0.0391489, -0.4356763, -0.3381059, 0.1086089, - -0.1943080, 1.3331631, -0.0023556, 0.0039761, -0.0016422, - 0.0007290, -0.0003476, -0.0011752, -0.0026368, 0.0549054, - 0.0618273, 0.1180470, -0.1598011, -0.2124898, -0.3598097, - -0.5908893, 1.7572623, 0.0024732, 0.0068127, -0.0073618, - -0.0550419, 0.0118970, 0.1579985, 0.1422714, -0.0495287, - -0.1250338, -0.7458905, 1.1888711, 0.1410895, -0.0015651, - 0.0001535, 0.0003460, -0.0014356, 0.0015052, 0.0115905, - -0.0028838, -0.0332553, -0.0294429, 0.0140940, 0.0345714, - 0.1632246, -0.2985853, 0.0036943, -0.3644020, 1.2376598, - 0.0344657}, + -0.0142902, 0.0475276, -0.0202379, 0.0068127, -0.0014356, + 0.0216673, -0.0502724, 0.0217619, -0.0073618, 0.0015052, + 0.9805321, -0.3976681, 0.1630787, -0.0550419, 0.0115905, + -0.0240895, 0.1068233, -0.0391489, 0.0118970, -0.0028838, + 0.0647545, 0.8075864, -0.4356763, 0.1579985, -0.0332553, + -0.0266718, 0.1603309, -0.3381059, 0.1422714, -0.0294429, + -0.0043941, -0.0370828, 0.1086089, -0.0495287, 0.0140940, + -0.0024274, -0.0257528, -0.1943080, -0.1250338, 0.0345714, + 0.0089300, 0.0887017, 1.3331631, -0.7458905, 0.1632246, + -0.0001051, 0.0000388, -0.0023556, 1.1888711, -0.2985853, + 0.0001022, -0.0002100, 0.0039761, 0.1410895, 0.0036943, + -0.0000457, 0.0001280, -0.0016422, -0.0015651, -0.3644020, + 0.0000215, -0.0000690, 0.0007290, 0.0001535, 1.2376598, + -0.0000103, 0.0000339, -0.0003476, 0.0003460, 0.0344657}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -2211,59 +1530,22 @@ static const std::map k99l_neutral{ 1.664002, 1.475167, 0.525102}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, std::vector{ - -0.0142902, 0.0216673, 0.9805321, -0.0240895, 0.0647545, - -0.0266718, -0.0043941, -0.0024274, 0.0089300, -0.0001051, - 0.0001022, -0.0000457, 0.0000215, -0.0000103, -0.0048819, - -0.0111043, 0.3350514, 0.4123617, 0.3165616, 0.0365816, - -0.0009949, 0.0006207, 0.0000967, -0.0001351, -0.0000017, - 0.0014099, 0.0061088, 0.1911086, 0.4082720, 0.4103741, - 0.0783208, 0.0005687, -0.0000269, 0.0475276, -0.0502724, - -0.3976681, 0.1068233, 0.8075864, 0.1603309, -0.0370828, - -0.0257528, 0.0887017, 0.0000388, -0.0002100, 0.0001280, - -0.0000690, 0.0000339, -0.0033211, -0.0074303, 0.1692676, - 0.1983483, 0.3170480, -0.3207522, -0.7038279, -0.2609028, - 0.0049228, -0.0076509, -0.0000070, -0.0202379, 0.0217619, - 0.1630787, -0.0391489, -0.4356763, -0.3381059, 0.1086089, - -0.1943080, 1.3331631, -0.0023556, 0.0039761, -0.0016422, - 0.0007290, -0.0003476, -0.0011752, -0.0026368, 0.0549054, - 0.0618273, 0.1180470, -0.1598011, -0.2124898, -0.3598097, - -0.5908893, 1.7572623, 0.0024732, 0.0068127, -0.0073618, - -0.0550419, 0.0118970, 0.1579985, 0.1422714, -0.0495287, - -0.1250338, -0.7458905, 1.1888711, 0.1410895, -0.0015651, - 0.0001535, 0.0003460, -0.0014356, 0.0015052, 0.0115905, - -0.0028838, -0.0332553, -0.0294429, 0.0140940, 0.0345714, - 0.1632246, -0.2985853, 0.0036943, -0.3644020, 1.2376598, - 0.0344657}, + -0.0048819, -0.0033211, -0.0011752, -0.0111043, -0.0074303, + -0.0026368, 0.3350514, 0.1692676, 0.0549054, 0.4123617, + 0.1983483, 0.0618273, 0.3165616, 0.3170480, 0.1180470, + 0.0365816, -0.3207522, -0.1598011, -0.0009949, -0.7038279, + -0.2124898, 0.0006207, -0.2609028, -0.3598097, 0.0000967, + 0.0049228, -0.5908893, -0.0001351, -0.0076509, 1.7572623, + -0.0000017, -0.0000070, 0.0024732}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{35.762583, 27.863840, 11.927910, 7.697962, 5.232765, 3.513352, 1.532313, 0.525102}, std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector{ - -0.0142902, 0.0216673, 0.9805321, -0.0240895, 0.0647545, - -0.0266718, -0.0043941, -0.0024274, 0.0089300, -0.0001051, - 0.0001022, -0.0000457, 0.0000215, -0.0000103, -0.0048819, - -0.0111043, 0.3350514, 0.4123617, 0.3165616, 0.0365816, - -0.0009949, 0.0006207, 0.0000967, -0.0001351, -0.0000017, - 0.0014099, 0.0061088, 0.1911086, 0.4082720, 0.4103741, - 0.0783208, 0.0005687, -0.0000269, 0.0475276, -0.0502724, - -0.3976681, 0.1068233, 0.8075864, 0.1603309, -0.0370828, - -0.0257528, 0.0887017, 0.0000388, -0.0002100, 0.0001280, - -0.0000690, 0.0000339, -0.0033211, -0.0074303, 0.1692676, - 0.1983483, 0.3170480, -0.3207522, -0.7038279, -0.2609028, - 0.0049228, -0.0076509, -0.0000070, -0.0202379, 0.0217619, - 0.1630787, -0.0391489, -0.4356763, -0.3381059, 0.1086089, - -0.1943080, 1.3331631, -0.0023556, 0.0039761, -0.0016422, - 0.0007290, -0.0003476, -0.0011752, -0.0026368, 0.0549054, - 0.0618273, 0.1180470, -0.1598011, -0.2124898, -0.3598097, - -0.5908893, 1.7572623, 0.0024732, 0.0068127, -0.0073618, - -0.0550419, 0.0118970, 0.1579985, 0.1422714, -0.0495287, - -0.1250338, -0.7458905, 1.1888711, 0.1410895, -0.0015651, - 0.0001535, 0.0003460, -0.0014356, 0.0015052, 0.0115905, - -0.0028838, -0.0332553, -0.0294429, 0.0140940, 0.0345714, - 0.1632246, -0.2985853, 0.0036943, -0.3644020, 1.2376598, - 0.0344657}, + std::vector{0.0014099, 0.0061088, 0.1911086, 0.4082720, + 0.4103741, 0.0783208, 0.0005687, + -0.0000269}, std::vector{5}, std::vector{5})})}, {38, SlaterTypeAtom( @@ -2286,29 +1568,20 @@ static const std::map k99l_neutral{ 0.645727, 0.597422}, std::vector{1, 3, 1, 4, 2, 3, 4, 4, 2, 2, 2, 2, 2, 3}, std::vector{ - -0.0177545, 0.0243267, 0.9789460, -0.0267645, 0.0722193, - -0.0286976, -0.0039470, -0.0016704, 0.0084713, -0.0006574, - 0.0000630, -0.0000224, 0.0000044, -0.0000021, -0.0052361, - -0.0114863, 0.3326967, 0.4104599, 0.3159546, 0.0409869, - -0.0002693, 0.0004197, 0.0000605, -0.0000878, -0.0000010, - 0.0014453, 0.0060802, 0.1996775, 0.4315563, 0.3845347, - 0.0670549, 0.0003473, -0.0000335, 0.0454456, -0.0485781, - -0.3924185, 0.1069584, 0.7269210, 0.2349714, -0.0369796, - -0.0236862, 0.0963446, -0.0034411, 0.0000634, -0.0000410, - 0.0000070, -0.0000033, -0.0036550, -0.0079301, 0.1721273, - 0.2006975, 0.3265554, -0.3092982, -0.7401578, -0.2459051, - 0.0038000, -0.0059260, -0.0000245, -0.0193042, 0.0211161, - 0.1618734, -0.0368655, -0.3930822, -0.3618884, 0.2088815, - -0.0521231, 1.0964473, 0.0018149, 0.0038400, -0.0005635, - 0.0001016, -0.0000466, -0.0013384, -0.0028904, 0.0598089, - 0.0680591, 0.1293009, -0.1659193, -0.2553096, -0.3975636, - -0.8360604, 2.0197647, 0.0023142, 0.0068169, -0.0075286, - -0.0574662, 0.0111915, 0.1494970, 0.1587752, -0.0741743, - -0.1367121, -0.5162326, -0.3280181, 1.3829402, 0.0537518, - -0.0011331, 0.0004443, -0.0017508, 0.0019640, 0.0148069, - -0.0025055, -0.0395888, -0.0435787, 0.0155664, 0.0624252, - 0.1793129, 0.0246532, -0.2713697, -0.4127011, 1.1372676, - 0.0845943}, + -0.0177545, 0.0454456, -0.0193042, 0.0068169, -0.0017508, + 0.0243267, -0.0485781, 0.0211161, -0.0075286, 0.0019640, + 0.9789460, -0.3924185, 0.1618734, -0.0574662, 0.0148069, + -0.0267645, 0.1069584, -0.0368655, 0.0111915, -0.0025055, + 0.0722193, 0.7269210, -0.3930822, 0.1494970, -0.0395888, + -0.0286976, 0.2349714, -0.3618884, 0.1587752, -0.0435787, + -0.0039470, -0.0369796, 0.2088815, -0.0741743, 0.0155664, + -0.0016704, -0.0236862, -0.0521231, -0.1367121, 0.0624252, + 0.0084713, 0.0963446, 1.0964473, -0.5162326, 0.1793129, + -0.0006574, -0.0034411, 0.0018149, -0.3280181, 0.0246532, + 0.0000630, 0.0000634, 0.0038400, 1.3829402, -0.2713697, + -0.0000224, -0.0000410, -0.0005635, 0.0537518, -0.4127011, + 0.0000044, 0.0000070, 0.0001016, -0.0011331, 1.1372676, + -0.0000021, -0.0000033, -0.0000466, 0.0004443, 0.0845943}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2318,59 +1591,22 @@ static const std::map k99l_neutral{ 1.729602, 1.558351, 0.597422}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, std::vector{ - -0.0177545, 0.0243267, 0.9789460, -0.0267645, 0.0722193, - -0.0286976, -0.0039470, -0.0016704, 0.0084713, -0.0006574, - 0.0000630, -0.0000224, 0.0000044, -0.0000021, -0.0052361, - -0.0114863, 0.3326967, 0.4104599, 0.3159546, 0.0409869, - -0.0002693, 0.0004197, 0.0000605, -0.0000878, -0.0000010, - 0.0014453, 0.0060802, 0.1996775, 0.4315563, 0.3845347, - 0.0670549, 0.0003473, -0.0000335, 0.0454456, -0.0485781, - -0.3924185, 0.1069584, 0.7269210, 0.2349714, -0.0369796, - -0.0236862, 0.0963446, -0.0034411, 0.0000634, -0.0000410, - 0.0000070, -0.0000033, -0.0036550, -0.0079301, 0.1721273, - 0.2006975, 0.3265554, -0.3092982, -0.7401578, -0.2459051, - 0.0038000, -0.0059260, -0.0000245, -0.0193042, 0.0211161, - 0.1618734, -0.0368655, -0.3930822, -0.3618884, 0.2088815, - -0.0521231, 1.0964473, 0.0018149, 0.0038400, -0.0005635, - 0.0001016, -0.0000466, -0.0013384, -0.0028904, 0.0598089, - 0.0680591, 0.1293009, -0.1659193, -0.2553096, -0.3975636, - -0.8360604, 2.0197647, 0.0023142, 0.0068169, -0.0075286, - -0.0574662, 0.0111915, 0.1494970, 0.1587752, -0.0741743, - -0.1367121, -0.5162326, -0.3280181, 1.3829402, 0.0537518, - -0.0011331, 0.0004443, -0.0017508, 0.0019640, 0.0148069, - -0.0025055, -0.0395888, -0.0435787, 0.0155664, 0.0624252, - 0.1793129, 0.0246532, -0.2713697, -0.4127011, 1.1372676, - 0.0845943}, + -0.0052361, -0.0036550, -0.0013384, -0.0114863, -0.0079301, + -0.0028904, 0.3326967, 0.1721273, 0.0598089, 0.4104599, + 0.2006975, 0.0680591, 0.3159546, 0.3265554, 0.1293009, + 0.0409869, -0.3092982, -0.1659193, -0.0002693, -0.7401578, + -0.2553096, 0.0004197, -0.2459051, -0.3975636, 0.0000605, + 0.0038000, -0.8360604, -0.0000878, -0.0059260, 2.0197647, + -0.0000010, -0.0000245, 0.0023142}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{36.575295, 28.607388, 12.288934, 7.865863, 5.425616, 3.736432, 1.567766, 0.597422}, std::vector{3, 4, 3, 3, 3, 3, 3, 3}, - std::vector{ - -0.0177545, 0.0243267, 0.9789460, -0.0267645, 0.0722193, - -0.0286976, -0.0039470, -0.0016704, 0.0084713, -0.0006574, - 0.0000630, -0.0000224, 0.0000044, -0.0000021, -0.0052361, - -0.0114863, 0.3326967, 0.4104599, 0.3159546, 0.0409869, - -0.0002693, 0.0004197, 0.0000605, -0.0000878, -0.0000010, - 0.0014453, 0.0060802, 0.1996775, 0.4315563, 0.3845347, - 0.0670549, 0.0003473, -0.0000335, 0.0454456, -0.0485781, - -0.3924185, 0.1069584, 0.7269210, 0.2349714, -0.0369796, - -0.0236862, 0.0963446, -0.0034411, 0.0000634, -0.0000410, - 0.0000070, -0.0000033, -0.0036550, -0.0079301, 0.1721273, - 0.2006975, 0.3265554, -0.3092982, -0.7401578, -0.2459051, - 0.0038000, -0.0059260, -0.0000245, -0.0193042, 0.0211161, - 0.1618734, -0.0368655, -0.3930822, -0.3618884, 0.2088815, - -0.0521231, 1.0964473, 0.0018149, 0.0038400, -0.0005635, - 0.0001016, -0.0000466, -0.0013384, -0.0028904, 0.0598089, - 0.0680591, 0.1293009, -0.1659193, -0.2553096, -0.3975636, - -0.8360604, 2.0197647, 0.0023142, 0.0068169, -0.0075286, - -0.0574662, 0.0111915, 0.1494970, 0.1587752, -0.0741743, - -0.1367121, -0.5162326, -0.3280181, 1.3829402, 0.0537518, - -0.0011331, 0.0004443, -0.0017508, 0.0019640, 0.0148069, - -0.0025055, -0.0395888, -0.0435787, 0.0155664, 0.0624252, - 0.1793129, 0.0246532, -0.2713697, -0.4127011, 1.1372676, - 0.0845943}, + std::vector{0.0014453, 0.0060802, 0.1996775, 0.4315563, + 0.3845347, 0.0670549, 0.0003473, + -0.0000335}, std::vector{5}, std::vector{5})})}, {39, SlaterTypeAtom( @@ -2393,31 +1629,20 @@ static const std::map k99l_neutral{ 0.696713, 0.626327}, std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 3}, std::vector{ - -0.0188791, 0.0248794, 0.9788154, -0.0273292, -0.0299991, - 0.0747949, -0.0037693, -0.0016007, 0.0081482, -0.0005983, - 0.0000820, -0.0000271, 0.0000033, -0.0000015, -0.0066340, - -0.0134569, 0.3241549, 0.4042563, 0.3246994, 0.0499760, - -0.0002788, 0.0004417, 0.0000805, -0.0001196, -0.0000015, - 0.0009670, 0.0049518, 0.1870176, 0.0116097, 0.5443438, - 0.2038900, 0.1435513, 0.0039834, -0.0008202, 0.0003846, - -0.0001036, 0.0453698, -0.0479545, -0.3922181, 0.1072635, - 0.2467641, 0.7115893, -0.0382805, -0.0242245, 0.1010985, - -0.0041977, 0.0003139, -0.0001298, 0.0000160, -0.0000072, - -0.0044378, -0.0089414, 0.1684998, 0.1977728, 0.3242036, - -0.2691898, -0.7553278, -0.2580804, 0.0032600, -0.0053319, - 0.0000100, -0.0002091, -0.0010717, -0.0473405, -0.0193085, - -0.0930002, -0.0980748, 0.0071179, 0.2950860, 0.4826028, - 0.3356767, 0.0166744, -0.0193666, 0.0209557, 0.1630000, - -0.0370227, -0.3653089, -0.3870696, 0.2406295, -0.0298301, - 1.0419102, 0.0032733, 0.0041410, -0.0005236, 0.0000687, - -0.0000299, -0.0017263, -0.0034703, 0.0619773, 0.0705726, - 0.1366654, -0.1630263, -0.2723236, -0.4426046, -0.9067918, - 2.1182057, 0.0019785, 0.0070679, -0.0077182, -0.0598562, - 0.0116053, 0.1661307, 0.1528031, -0.0893118, -0.1670977, - -0.5332397, -0.3651423, 1.4197921, 0.0917744, -0.0004815, - 0.0002070, -0.0018682, 0.0020667, 0.0158731, -0.0027249, - -0.0467830, -0.0416298, 0.0201208, 0.0726767, 0.1845392, - 0.0391904, -0.2630202, -0.4392445, 1.1174216, 0.0943850}, + -0.0188791, 0.0453698, -0.0193666, 0.0070679, -0.0018682, + 0.0248794, -0.0479545, 0.0209557, -0.0077182, 0.0020667, + 0.9788154, -0.3922181, 0.1630000, -0.0598562, 0.0158731, + -0.0273292, 0.1072635, -0.0370227, 0.0116053, -0.0027249, + -0.0299991, 0.2467641, -0.3653089, 0.1661307, -0.0467830, + 0.0747949, 0.7115893, -0.3870696, 0.1528031, -0.0416298, + -0.0037693, -0.0382805, 0.2406295, -0.0893118, 0.0201208, + -0.0016007, -0.0242245, -0.0298301, -0.1670977, 0.0726767, + 0.0081482, 0.1010985, 1.0419102, -0.5332397, 0.1845392, + -0.0005983, -0.0041977, 0.0032733, -0.3651423, 0.0391904, + 0.0000820, 0.0003139, 0.0041410, 1.4197921, -0.2630202, + -0.0000271, -0.0001298, -0.0005236, 0.0917744, -0.4392445, + 0.0000033, 0.0000160, 0.0000687, -0.0004815, 1.1174216, + -0.0000015, -0.0000072, -0.0000299, 0.0002070, 0.0943850}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2427,31 +1652,13 @@ static const std::map k99l_neutral{ 1.867462, 1.678620, 0.626327}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, std::vector{ - -0.0188791, 0.0248794, 0.9788154, -0.0273292, -0.0299991, - 0.0747949, -0.0037693, -0.0016007, 0.0081482, -0.0005983, - 0.0000820, -0.0000271, 0.0000033, -0.0000015, -0.0066340, - -0.0134569, 0.3241549, 0.4042563, 0.3246994, 0.0499760, - -0.0002788, 0.0004417, 0.0000805, -0.0001196, -0.0000015, - 0.0009670, 0.0049518, 0.1870176, 0.0116097, 0.5443438, - 0.2038900, 0.1435513, 0.0039834, -0.0008202, 0.0003846, - -0.0001036, 0.0453698, -0.0479545, -0.3922181, 0.1072635, - 0.2467641, 0.7115893, -0.0382805, -0.0242245, 0.1010985, - -0.0041977, 0.0003139, -0.0001298, 0.0000160, -0.0000072, - -0.0044378, -0.0089414, 0.1684998, 0.1977728, 0.3242036, - -0.2691898, -0.7553278, -0.2580804, 0.0032600, -0.0053319, - 0.0000100, -0.0002091, -0.0010717, -0.0473405, -0.0193085, - -0.0930002, -0.0980748, 0.0071179, 0.2950860, 0.4826028, - 0.3356767, 0.0166744, -0.0193666, 0.0209557, 0.1630000, - -0.0370227, -0.3653089, -0.3870696, 0.2406295, -0.0298301, - 1.0419102, 0.0032733, 0.0041410, -0.0005236, 0.0000687, - -0.0000299, -0.0017263, -0.0034703, 0.0619773, 0.0705726, - 0.1366654, -0.1630263, -0.2723236, -0.4426046, -0.9067918, - 2.1182057, 0.0019785, 0.0070679, -0.0077182, -0.0598562, - 0.0116053, 0.1661307, 0.1528031, -0.0893118, -0.1670977, - -0.5332397, -0.3651423, 1.4197921, 0.0917744, -0.0004815, - 0.0002070, -0.0018682, 0.0020667, 0.0158731, -0.0027249, - -0.0467830, -0.0416298, 0.0201208, 0.0726767, 0.1845392, - 0.0391904, -0.2630202, -0.4392445, 1.1174216, 0.0943850}, + -0.0066340, -0.0044378, -0.0017263, -0.0134569, -0.0089414, + -0.0034703, 0.3241549, 0.1684998, 0.0619773, 0.4042563, + 0.1977728, 0.0705726, 0.3246994, 0.3242036, 0.1366654, + 0.0499760, -0.2691898, -0.1630263, -0.0002788, -0.7553278, + -0.2723236, 0.0004417, -0.2580804, -0.4426046, 0.0000805, + 0.0032600, -0.9067918, -0.0001196, -0.0053319, 2.1182057, + -0.0000015, 0.0000100, 0.0019785}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2460,31 +1667,11 @@ static const std::map k99l_neutral{ 1.534569, 0.951074, 0.626327}, std::vector{3, 4, 3, 4, 3, 4, 3, 3, 3, 3, 3}, std::vector{ - -0.0188791, 0.0248794, 0.9788154, -0.0273292, -0.0299991, - 0.0747949, -0.0037693, -0.0016007, 0.0081482, -0.0005983, - 0.0000820, -0.0000271, 0.0000033, -0.0000015, -0.0066340, - -0.0134569, 0.3241549, 0.4042563, 0.3246994, 0.0499760, - -0.0002788, 0.0004417, 0.0000805, -0.0001196, -0.0000015, - 0.0009670, 0.0049518, 0.1870176, 0.0116097, 0.5443438, - 0.2038900, 0.1435513, 0.0039834, -0.0008202, 0.0003846, - -0.0001036, 0.0453698, -0.0479545, -0.3922181, 0.1072635, - 0.2467641, 0.7115893, -0.0382805, -0.0242245, 0.1010985, - -0.0041977, 0.0003139, -0.0001298, 0.0000160, -0.0000072, - -0.0044378, -0.0089414, 0.1684998, 0.1977728, 0.3242036, - -0.2691898, -0.7553278, -0.2580804, 0.0032600, -0.0053319, - 0.0000100, -0.0002091, -0.0010717, -0.0473405, -0.0193085, - -0.0930002, -0.0980748, 0.0071179, 0.2950860, 0.4826028, - 0.3356767, 0.0166744, -0.0193666, 0.0209557, 0.1630000, - -0.0370227, -0.3653089, -0.3870696, 0.2406295, -0.0298301, - 1.0419102, 0.0032733, 0.0041410, -0.0005236, 0.0000687, - -0.0000299, -0.0017263, -0.0034703, 0.0619773, 0.0705726, - 0.1366654, -0.1630263, -0.2723236, -0.4426046, -0.9067918, - 2.1182057, 0.0019785, 0.0070679, -0.0077182, -0.0598562, - 0.0116053, 0.1661307, 0.1528031, -0.0893118, -0.1670977, - -0.5332397, -0.3651423, 1.4197921, 0.0917744, -0.0004815, - 0.0002070, -0.0018682, 0.0020667, 0.0158731, -0.0027249, - -0.0467830, -0.0416298, 0.0201208, 0.0726767, 0.1845392, - 0.0391904, -0.2630202, -0.4392445, 1.1174216, 0.0943850}, + 0.0009670, -0.0002091, 0.0049518, -0.0010717, 0.1870176, + -0.0473405, 0.0116097, -0.0193085, 0.5443438, -0.0930002, + 0.2038900, -0.0980748, 0.1435513, 0.0071179, 0.0039834, + 0.2950860, -0.0008202, 0.4826028, 0.0003846, 0.3356767, + -0.0001036, 0.0166744}, std::vector{5, 1}, std::vector{5, 0})})}, {40, SlaterTypeAtom( @@ -2507,31 +1694,20 @@ static const std::map k99l_neutral{ 0.730087, 0.643883}, std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 3}, std::vector{ - -0.0200934, 0.0255938, 0.9785096, -0.0282160, -0.0300996, - 0.0766117, -0.0038354, -0.0016429, 0.0086180, -0.0009570, - 0.0001423, -0.0000464, 0.0000045, -0.0000020, -0.0087377, - -0.0164355, 0.3174449, 0.3978674, 0.3281361, 0.0633748, - 0.0003157, 0.0002935, 0.0000553, -0.0000931, -0.0000001, - 0.0009114, 0.0048085, 0.1898195, 0.0069596, 0.5779562, - 0.1954391, 0.1162553, 0.0030268, -0.0006565, 0.0003234, - -0.0000648, 0.0451571, -0.0474142, -0.3916837, 0.1080504, - 0.2710428, 0.6865250, -0.0379529, -0.0251887, 0.1054057, - -0.0079323, 0.0008655, -0.0003133, 0.0000312, -0.0000140, - -0.0057480, -0.0107973, 0.1676956, 0.1957775, 0.3259147, - -0.2362467, -0.7669762, -0.2724428, 0.0036571, -0.0061078, - 0.0000090, -0.0002287, -0.0012234, -0.0514088, -0.0137274, - -0.1299196, -0.1192217, 0.0397585, 0.3846543, 0.4816006, - 0.2414336, 0.0043192, -0.0193800, 0.0208376, 0.1639511, - -0.0375782, -0.3774636, -0.3754797, 0.2634943, -0.0546856, - 1.0569892, -0.0150192, 0.0058579, -0.0008924, 0.0000901, - -0.0000387, -0.0023582, -0.0044263, 0.0650633, 0.0732587, - 0.1459484, -0.1616033, -0.2856684, -0.4814032, -0.8960979, - 2.1353732, 0.0019542, 0.0072585, -0.0078637, -0.0618098, - 0.0122299, 0.1755691, 0.1525955, -0.1023089, -0.1785952, - -0.5801306, -0.3511833, 1.4278307, 0.1234594, -0.0002587, - 0.0001264, -0.0019166, 0.0021032, 0.0163762, -0.0028827, - -0.0493803, -0.0415791, 0.0231827, 0.0778035, 0.2025866, - 0.0285603, -0.2589845, -0.4372861, 1.0982977, 0.1000195}, + -0.0200934, 0.0451571, -0.0193800, 0.0072585, -0.0019166, + 0.0255938, -0.0474142, 0.0208376, -0.0078637, 0.0021032, + 0.9785096, -0.3916837, 0.1639511, -0.0618098, 0.0163762, + -0.0282160, 0.1080504, -0.0375782, 0.0122299, -0.0028827, + -0.0300996, 0.2710428, -0.3774636, 0.1755691, -0.0493803, + 0.0766117, 0.6865250, -0.3754797, 0.1525955, -0.0415791, + -0.0038354, -0.0379529, 0.2634943, -0.1023089, 0.0231827, + -0.0016429, -0.0251887, -0.0546856, -0.1785952, 0.0778035, + 0.0086180, 0.1054057, 1.0569892, -0.5801306, 0.2025866, + -0.0009570, -0.0079323, -0.0150192, -0.3511833, 0.0285603, + 0.0001423, 0.0008655, 0.0058579, 1.4278307, -0.2589845, + -0.0000464, -0.0003133, -0.0008924, 0.1234594, -0.4372861, + 0.0000045, 0.0000312, 0.0000901, -0.0002587, 1.0982977, + -0.0000020, -0.0000140, -0.0000387, 0.0001264, 0.1000195}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2541,31 +1717,13 @@ static const std::map k99l_neutral{ 2.017179, 1.812481, 0.643883}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, std::vector{ - -0.0200934, 0.0255938, 0.9785096, -0.0282160, -0.0300996, - 0.0766117, -0.0038354, -0.0016429, 0.0086180, -0.0009570, - 0.0001423, -0.0000464, 0.0000045, -0.0000020, -0.0087377, - -0.0164355, 0.3174449, 0.3978674, 0.3281361, 0.0633748, - 0.0003157, 0.0002935, 0.0000553, -0.0000931, -0.0000001, - 0.0009114, 0.0048085, 0.1898195, 0.0069596, 0.5779562, - 0.1954391, 0.1162553, 0.0030268, -0.0006565, 0.0003234, - -0.0000648, 0.0451571, -0.0474142, -0.3916837, 0.1080504, - 0.2710428, 0.6865250, -0.0379529, -0.0251887, 0.1054057, - -0.0079323, 0.0008655, -0.0003133, 0.0000312, -0.0000140, - -0.0057480, -0.0107973, 0.1676956, 0.1957775, 0.3259147, - -0.2362467, -0.7669762, -0.2724428, 0.0036571, -0.0061078, - 0.0000090, -0.0002287, -0.0012234, -0.0514088, -0.0137274, - -0.1299196, -0.1192217, 0.0397585, 0.3846543, 0.4816006, - 0.2414336, 0.0043192, -0.0193800, 0.0208376, 0.1639511, - -0.0375782, -0.3774636, -0.3754797, 0.2634943, -0.0546856, - 1.0569892, -0.0150192, 0.0058579, -0.0008924, 0.0000901, - -0.0000387, -0.0023582, -0.0044263, 0.0650633, 0.0732587, - 0.1459484, -0.1616033, -0.2856684, -0.4814032, -0.8960979, - 2.1353732, 0.0019542, 0.0072585, -0.0078637, -0.0618098, - 0.0122299, 0.1755691, 0.1525955, -0.1023089, -0.1785952, - -0.5801306, -0.3511833, 1.4278307, 0.1234594, -0.0002587, - 0.0001264, -0.0019166, 0.0021032, 0.0163762, -0.0028827, - -0.0493803, -0.0415791, 0.0231827, 0.0778035, 0.2025866, - 0.0285603, -0.2589845, -0.4372861, 1.0982977, 0.1000195}, + -0.0087377, -0.0057480, -0.0023582, -0.0164355, -0.0107973, + -0.0044263, 0.3174449, 0.1676956, 0.0650633, 0.3978674, + 0.1957775, 0.0732587, 0.3281361, 0.3259147, 0.1459484, + 0.0633748, -0.2362467, -0.1616033, 0.0003157, -0.7669762, + -0.2856684, 0.0002935, -0.2724428, -0.4814032, 0.0000553, + 0.0036571, -0.8960979, -0.0000931, -0.0061078, 2.1353732, + -0.0000001, 0.0000090, 0.0019542}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2574,31 +1732,11 @@ static const std::map k99l_neutral{ 1.602841, 1.043033, 0.643884}, std::vector{3, 4, 3, 4, 3, 4, 3, 3, 3, 3, 3}, std::vector{ - -0.0200934, 0.0255938, 0.9785096, -0.0282160, -0.0300996, - 0.0766117, -0.0038354, -0.0016429, 0.0086180, -0.0009570, - 0.0001423, -0.0000464, 0.0000045, -0.0000020, -0.0087377, - -0.0164355, 0.3174449, 0.3978674, 0.3281361, 0.0633748, - 0.0003157, 0.0002935, 0.0000553, -0.0000931, -0.0000001, - 0.0009114, 0.0048085, 0.1898195, 0.0069596, 0.5779562, - 0.1954391, 0.1162553, 0.0030268, -0.0006565, 0.0003234, - -0.0000648, 0.0451571, -0.0474142, -0.3916837, 0.1080504, - 0.2710428, 0.6865250, -0.0379529, -0.0251887, 0.1054057, - -0.0079323, 0.0008655, -0.0003133, 0.0000312, -0.0000140, - -0.0057480, -0.0107973, 0.1676956, 0.1957775, 0.3259147, - -0.2362467, -0.7669762, -0.2724428, 0.0036571, -0.0061078, - 0.0000090, -0.0002287, -0.0012234, -0.0514088, -0.0137274, - -0.1299196, -0.1192217, 0.0397585, 0.3846543, 0.4816006, - 0.2414336, 0.0043192, -0.0193800, 0.0208376, 0.1639511, - -0.0375782, -0.3774636, -0.3754797, 0.2634943, -0.0546856, - 1.0569892, -0.0150192, 0.0058579, -0.0008924, 0.0000901, - -0.0000387, -0.0023582, -0.0044263, 0.0650633, 0.0732587, - 0.1459484, -0.1616033, -0.2856684, -0.4814032, -0.8960979, - 2.1353732, 0.0019542, 0.0072585, -0.0078637, -0.0618098, - 0.0122299, 0.1755691, 0.1525955, -0.1023089, -0.1785952, - -0.5801306, -0.3511833, 1.4278307, 0.1234594, -0.0002587, - 0.0001264, -0.0019166, 0.0021032, 0.0163762, -0.0028827, - -0.0493803, -0.0415791, 0.0231827, 0.0778035, 0.2025866, - 0.0285603, -0.2589845, -0.4372861, 1.0982977, 0.1000195}, + 0.0009114, -0.0002287, 0.0048085, -0.0012234, 0.1898195, + -0.0514088, 0.0069596, -0.0137274, 0.5779562, -0.1299196, + 0.1954391, -0.1192217, 0.1162553, 0.0397585, 0.0030268, + 0.3846543, -0.0006565, 0.4816006, 0.0003234, 0.2414336, + -0.0000648, 0.0043192}, std::vector{5, 2}, std::vector{5, 0})})}, {41, SlaterTypeAtom( @@ -2621,31 +1759,20 @@ static const std::map k99l_neutral{ 0.656651}, std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 3}, std::vector{ - -0.0207875, 0.0257242, 0.9788028, -0.0282611, -0.0300606, - 0.0769261, -0.0038361, -0.0016970, 0.0084896, -0.0008054, - 0.0001100, -0.0000300, 0.0000039, -0.0000017, -0.0095873, - -0.0172981, 0.3115825, 0.3837879, 0.3185574, 0.0914658, - 0.0011490, 0.0001244, 0.0000384, -0.0000804, 0.0000002, - 0.0009259, 0.0046595, 0.1845676, 0.0117910, 0.6092961, - 0.2100029, 0.0698855, 0.0011129, 0.0000262, 0.0000696, - -0.0000116, 0.0455627, -0.0470486, -0.3925830, 0.1083254, - 0.2805837, 0.6753090, -0.0410331, -0.0268361, 0.1100242, - -0.0068085, 0.0006478, -0.0002029, 0.0000222, -0.0000126, - -0.0064429, -0.0116229, 0.1684661, 0.1909675, 0.3236150, - -0.1993589, -0.7640055, -0.3019044, 0.0053615, -0.0089047, - -0.0000132, -0.0002370, -0.0012064, -0.0480327, -0.0108282, - -0.1478087, -0.1227696, 0.0663925, 0.4007115, 0.4558844, - 0.2598285, 0.0058349, -0.0196595, 0.0207850, 0.1654445, - -0.0379852, -0.3826565, -0.3711814, 0.2815037, -0.0644218, - 1.0496388, -0.0176980, 0.0056489, -0.0005838, 0.0000622, - -0.0000399, -0.0028775, -0.0052050, 0.0697544, 0.0749692, - 0.1577560, -0.1638871, -0.2818878, -0.5174511, -0.8453690, - 2.1048178, 0.0019857, 0.0074814, -0.0079572, -0.0633958, - 0.0126932, 0.1809874, 0.1544191, -0.1235122, -0.2264745, - -0.6930958, -0.1515771, 1.4016765, 0.1174194, -0.0058731, - -0.0000076, -0.0019209, 0.0020618, 0.0163216, -0.0030020, - -0.0489758, -0.0406997, 0.0299072, 0.0843253, 0.2138689, - 0.0093458, -0.3456983, -0.3368801, 1.1020828, 0.0845055}, + -0.0207875, 0.0455627, -0.0196595, 0.0074814, -0.0019209, + 0.0257242, -0.0470486, 0.0207850, -0.0079572, 0.0020618, + 0.9788028, -0.3925830, 0.1654445, -0.0633958, 0.0163216, + -0.0282611, 0.1083254, -0.0379852, 0.0126932, -0.0030020, + -0.0300606, 0.2805837, -0.3826565, 0.1809874, -0.0489758, + 0.0769261, 0.6753090, -0.3711814, 0.1544191, -0.0406997, + -0.0038361, -0.0410331, 0.2815037, -0.1235122, 0.0299072, + -0.0016970, -0.0268361, -0.0644218, -0.2264745, 0.0843253, + 0.0084896, 0.1100242, 1.0496388, -0.6930958, 0.2138689, + -0.0008054, -0.0068085, -0.0176980, -0.1515771, 0.0093458, + 0.0001100, 0.0006478, 0.0056489, 1.4016765, -0.3456983, + -0.0000300, -0.0002029, -0.0005838, 0.1174194, -0.3368801, + 0.0000039, 0.0000222, 0.0000622, -0.0058731, 1.1020828, + -0.0000017, -0.0000126, -0.0000399, -0.0000076, 0.0845055}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -2655,31 +1782,13 @@ static const std::map k99l_neutral{ 2.181603, 1.942735, 0.656651}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, std::vector{ - -0.0207875, 0.0257242, 0.9788028, -0.0282611, -0.0300606, - 0.0769261, -0.0038361, -0.0016970, 0.0084896, -0.0008054, - 0.0001100, -0.0000300, 0.0000039, -0.0000017, -0.0095873, - -0.0172981, 0.3115825, 0.3837879, 0.3185574, 0.0914658, - 0.0011490, 0.0001244, 0.0000384, -0.0000804, 0.0000002, - 0.0009259, 0.0046595, 0.1845676, 0.0117910, 0.6092961, - 0.2100029, 0.0698855, 0.0011129, 0.0000262, 0.0000696, - -0.0000116, 0.0455627, -0.0470486, -0.3925830, 0.1083254, - 0.2805837, 0.6753090, -0.0410331, -0.0268361, 0.1100242, - -0.0068085, 0.0006478, -0.0002029, 0.0000222, -0.0000126, - -0.0064429, -0.0116229, 0.1684661, 0.1909675, 0.3236150, - -0.1993589, -0.7640055, -0.3019044, 0.0053615, -0.0089047, - -0.0000132, -0.0002370, -0.0012064, -0.0480327, -0.0108282, - -0.1478087, -0.1227696, 0.0663925, 0.4007115, 0.4558844, - 0.2598285, 0.0058349, -0.0196595, 0.0207850, 0.1654445, - -0.0379852, -0.3826565, -0.3711814, 0.2815037, -0.0644218, - 1.0496388, -0.0176980, 0.0056489, -0.0005838, 0.0000622, - -0.0000399, -0.0028775, -0.0052050, 0.0697544, 0.0749692, - 0.1577560, -0.1638871, -0.2818878, -0.5174511, -0.8453690, - 2.1048178, 0.0019857, 0.0074814, -0.0079572, -0.0633958, - 0.0126932, 0.1809874, 0.1544191, -0.1235122, -0.2264745, - -0.6930958, -0.1515771, 1.4016765, 0.1174194, -0.0058731, - -0.0000076, -0.0019209, 0.0020618, 0.0163216, -0.0030020, - -0.0489758, -0.0406997, 0.0299072, 0.0843253, 0.2138689, - 0.0093458, -0.3456983, -0.3368801, 1.1020828, 0.0845055}, + -0.0095873, -0.0064429, -0.0028775, -0.0172981, -0.0116229, + -0.0052050, 0.3115825, 0.1684661, 0.0697544, 0.3837879, + 0.1909675, 0.0749692, 0.3185574, 0.3236150, 0.1577560, + 0.0914658, -0.1993589, -0.1638871, 0.0011490, -0.7640055, + -0.2818878, 0.0001244, -0.3019044, -0.5174511, 0.0000384, + 0.0053615, -0.8453690, -0.0000804, -0.0089047, 2.1048178, + 0.0000002, -0.0000132, 0.0019857}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2688,31 +1797,11 @@ static const std::map k99l_neutral{ 1.622145, 1.012512, 0.656651}, std::vector{3, 4, 3, 4, 3, 4, 3, 3, 3, 3, 3}, std::vector{ - -0.0207875, 0.0257242, 0.9788028, -0.0282611, -0.0300606, - 0.0769261, -0.0038361, -0.0016970, 0.0084896, -0.0008054, - 0.0001100, -0.0000300, 0.0000039, -0.0000017, -0.0095873, - -0.0172981, 0.3115825, 0.3837879, 0.3185574, 0.0914658, - 0.0011490, 0.0001244, 0.0000384, -0.0000804, 0.0000002, - 0.0009259, 0.0046595, 0.1845676, 0.0117910, 0.6092961, - 0.2100029, 0.0698855, 0.0011129, 0.0000262, 0.0000696, - -0.0000116, 0.0455627, -0.0470486, -0.3925830, 0.1083254, - 0.2805837, 0.6753090, -0.0410331, -0.0268361, 0.1100242, - -0.0068085, 0.0006478, -0.0002029, 0.0000222, -0.0000126, - -0.0064429, -0.0116229, 0.1684661, 0.1909675, 0.3236150, - -0.1993589, -0.7640055, -0.3019044, 0.0053615, -0.0089047, - -0.0000132, -0.0002370, -0.0012064, -0.0480327, -0.0108282, - -0.1478087, -0.1227696, 0.0663925, 0.4007115, 0.4558844, - 0.2598285, 0.0058349, -0.0196595, 0.0207850, 0.1654445, - -0.0379852, -0.3826565, -0.3711814, 0.2815037, -0.0644218, - 1.0496388, -0.0176980, 0.0056489, -0.0005838, 0.0000622, - -0.0000399, -0.0028775, -0.0052050, 0.0697544, 0.0749692, - 0.1577560, -0.1638871, -0.2818878, -0.5174511, -0.8453690, - 2.1048178, 0.0019857, 0.0074814, -0.0079572, -0.0633958, - 0.0126932, 0.1809874, 0.1544191, -0.1235122, -0.2264745, - -0.6930958, -0.1515771, 1.4016765, 0.1174194, -0.0058731, - -0.0000076, -0.0019209, 0.0020618, 0.0163216, -0.0030020, - -0.0489758, -0.0406997, 0.0299072, 0.0843253, 0.2138689, - 0.0093458, -0.3456983, -0.3368801, 1.1020828, 0.0845055}, + 0.0009259, -0.0002370, 0.0046595, -0.0012064, 0.1845676, + -0.0480327, 0.0117910, -0.0108282, 0.6092961, -0.1478087, + 0.2100029, -0.1227696, 0.0698855, 0.0663925, 0.0011129, + 0.4007115, 0.0000262, 0.4558844, 0.0000696, 0.2598285, + -0.0000116, 0.0058349}, std::vector{5, 4}, std::vector{5, 0})})}, {42, SlaterTypeAtom( @@ -2735,31 +1824,20 @@ static const std::map k99l_neutral{ 0.667426}, std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 3}, std::vector{ - -0.0215607, 0.0259515, 0.9787856, -0.0285316, -0.0308321, - 0.0784890, -0.0037055, -0.0014479, 0.0085161, -0.0011190, - 0.0000728, -0.0000201, 0.0000019, -0.0000008, -0.0063586, - -0.0129245, 0.2871732, 0.3570015, 0.3400397, 0.1139194, - -0.0001065, 0.0005742, 0.0001843, -0.0002866, -0.0000029, - 0.0008596, 0.0044399, 0.0047783, 0.1969213, 0.6297033, - 0.1950172, 0.0548687, 0.0004897, 0.0001432, -0.0000627, - 0.0000124, 0.0455870, -0.0464268, -0.3926623, 0.1078837, - 0.2926818, 0.6598986, -0.0427041, -0.0252897, 0.1181144, - -0.0113283, 0.0005304, -0.0001898, 0.0000139, -0.0000101, - -0.0042897, -0.0087687, 0.1502529, 0.1695017, 0.3047416, - -0.1282251, -0.7567888, -0.3264058, 0.0069826, -0.0114316, - -0.0000264, -0.0002537, -0.0013349, 0.0051453, -0.0649623, - -0.1740255, -0.1314272, 0.0936650, 0.4339458, 0.4488221, - 0.2219144, 0.0029497, -0.0197491, 0.0206067, 0.1665049, - -0.0378021, -0.3864484, -0.3646561, 0.3122055, -0.0286266, - 0.9712118, -0.0014743, 0.0042619, -0.0000973, 0.0000020, - -0.0000090, -0.0020197, -0.0041490, 0.0639549, 0.0674084, - 0.1527488, -0.1384363, -0.2776544, -0.5533700, -0.8546911, - 2.1284585, 0.0017645, 0.0076467, -0.0080211, -0.0649656, - 0.0128633, 0.1859491, 0.1546092, -0.1343980, -0.2460812, - -0.6113319, -0.2268674, 1.3814335, 0.1491612, -0.0057063, - -0.0002989, -0.0019463, 0.0020747, 0.0166004, -0.0028652, - -0.0506314, -0.0407134, 0.0305835, 0.0933510, 0.2025343, - 0.0205952, -0.3400054, -0.3285032, 1.0755090, 0.0968801}, + -0.0215607, 0.0455870, -0.0197491, 0.0076467, -0.0019463, + 0.0259515, -0.0464268, 0.0206067, -0.0080211, 0.0020747, + 0.9787856, -0.3926623, 0.1665049, -0.0649656, 0.0166004, + -0.0285316, 0.1078837, -0.0378021, 0.0128633, -0.0028652, + -0.0308321, 0.2926818, -0.3864484, 0.1859491, -0.0506314, + 0.0784890, 0.6598986, -0.3646561, 0.1546092, -0.0407134, + -0.0037055, -0.0427041, 0.3122055, -0.1343980, 0.0305835, + -0.0014479, -0.0252897, -0.0286266, -0.2460812, 0.0933510, + 0.0085161, 0.1181144, 0.9712118, -0.6113319, 0.2025343, + -0.0011190, -0.0113283, -0.0014743, -0.2268674, 0.0205952, + 0.0000728, 0.0005304, 0.0042619, 1.3814335, -0.3400054, + -0.0000201, -0.0001898, -0.0000973, 0.1491612, -0.3285032, + 0.0000019, 0.0000139, 0.0000020, -0.0057063, 1.0755090, + -0.0000008, -0.0000101, -0.0000090, -0.0002989, 0.0968801}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -2769,31 +1847,13 @@ static const std::map k99l_neutral{ 2.310849, 2.054575, 0.667426}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, std::vector{ - -0.0215607, 0.0259515, 0.9787856, -0.0285316, -0.0308321, - 0.0784890, -0.0037055, -0.0014479, 0.0085161, -0.0011190, - 0.0000728, -0.0000201, 0.0000019, -0.0000008, -0.0063586, - -0.0129245, 0.2871732, 0.3570015, 0.3400397, 0.1139194, - -0.0001065, 0.0005742, 0.0001843, -0.0002866, -0.0000029, - 0.0008596, 0.0044399, 0.0047783, 0.1969213, 0.6297033, - 0.1950172, 0.0548687, 0.0004897, 0.0001432, -0.0000627, - 0.0000124, 0.0455870, -0.0464268, -0.3926623, 0.1078837, - 0.2926818, 0.6598986, -0.0427041, -0.0252897, 0.1181144, - -0.0113283, 0.0005304, -0.0001898, 0.0000139, -0.0000101, - -0.0042897, -0.0087687, 0.1502529, 0.1695017, 0.3047416, - -0.1282251, -0.7567888, -0.3264058, 0.0069826, -0.0114316, - -0.0000264, -0.0002537, -0.0013349, 0.0051453, -0.0649623, - -0.1740255, -0.1314272, 0.0936650, 0.4339458, 0.4488221, - 0.2219144, 0.0029497, -0.0197491, 0.0206067, 0.1665049, - -0.0378021, -0.3864484, -0.3646561, 0.3122055, -0.0286266, - 0.9712118, -0.0014743, 0.0042619, -0.0000973, 0.0000020, - -0.0000090, -0.0020197, -0.0041490, 0.0639549, 0.0674084, - 0.1527488, -0.1384363, -0.2776544, -0.5533700, -0.8546911, - 2.1284585, 0.0017645, 0.0076467, -0.0080211, -0.0649656, - 0.0128633, 0.1859491, 0.1546092, -0.1343980, -0.2460812, - -0.6113319, -0.2268674, 1.3814335, 0.1491612, -0.0057063, - -0.0002989, -0.0019463, 0.0020747, 0.0166004, -0.0028652, - -0.0506314, -0.0407134, 0.0305835, 0.0933510, 0.2025343, - 0.0205952, -0.3400054, -0.3285032, 1.0755090, 0.0968801}, + -0.0063586, -0.0042897, -0.0020197, -0.0129245, -0.0087687, + -0.0041490, 0.2871732, 0.1502529, 0.0639549, 0.3570015, + 0.1695017, 0.0674084, 0.3400397, 0.3047416, 0.1527488, + 0.1139194, -0.1282251, -0.1384363, -0.0001065, -0.7567888, + -0.2776544, 0.0005742, -0.3264058, -0.5533700, 0.0001843, + 0.0069826, -0.8546911, -0.0002866, -0.0114316, 2.1284585, + -0.0000029, -0.0000264, 0.0017645}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2802,31 +1862,11 @@ static const std::map k99l_neutral{ 1.721238, 1.089989, 0.667426}, std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3}, std::vector{ - -0.0215607, 0.0259515, 0.9787856, -0.0285316, -0.0308321, - 0.0784890, -0.0037055, -0.0014479, 0.0085161, -0.0011190, - 0.0000728, -0.0000201, 0.0000019, -0.0000008, -0.0063586, - -0.0129245, 0.2871732, 0.3570015, 0.3400397, 0.1139194, - -0.0001065, 0.0005742, 0.0001843, -0.0002866, -0.0000029, - 0.0008596, 0.0044399, 0.0047783, 0.1969213, 0.6297033, - 0.1950172, 0.0548687, 0.0004897, 0.0001432, -0.0000627, - 0.0000124, 0.0455870, -0.0464268, -0.3926623, 0.1078837, - 0.2926818, 0.6598986, -0.0427041, -0.0252897, 0.1181144, - -0.0113283, 0.0005304, -0.0001898, 0.0000139, -0.0000101, - -0.0042897, -0.0087687, 0.1502529, 0.1695017, 0.3047416, - -0.1282251, -0.7567888, -0.3264058, 0.0069826, -0.0114316, - -0.0000264, -0.0002537, -0.0013349, 0.0051453, -0.0649623, - -0.1740255, -0.1314272, 0.0936650, 0.4339458, 0.4488221, - 0.2219144, 0.0029497, -0.0197491, 0.0206067, 0.1665049, - -0.0378021, -0.3864484, -0.3646561, 0.3122055, -0.0286266, - 0.9712118, -0.0014743, 0.0042619, -0.0000973, 0.0000020, - -0.0000090, -0.0020197, -0.0041490, 0.0639549, 0.0674084, - 0.1527488, -0.1384363, -0.2776544, -0.5533700, -0.8546911, - 2.1284585, 0.0017645, 0.0076467, -0.0080211, -0.0649656, - 0.0128633, 0.1859491, 0.1546092, -0.1343980, -0.2460812, - -0.6113319, -0.2268674, 1.3814335, 0.1491612, -0.0057063, - -0.0002989, -0.0019463, 0.0020747, 0.0166004, -0.0028652, - -0.0506314, -0.0407134, 0.0305835, 0.0933510, 0.2025343, - 0.0205952, -0.3400054, -0.3285032, 1.0755090, 0.0968801}, + 0.0008596, -0.0002537, 0.0044399, -0.0013349, 0.0047783, + 0.0051453, 0.1969213, -0.0649623, 0.6297033, -0.1740255, + 0.1950172, -0.1314272, 0.0548687, 0.0936650, 0.0004897, + 0.4339458, 0.0001432, 0.4488221, -0.0000627, 0.2219144, + 0.0000124, 0.0029497}, std::vector{5, 5}, std::vector{5, 0})})}, {43, SlaterTypeAtom( @@ -2849,31 +1889,20 @@ static const std::map k99l_neutral{ 0.680109}, std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 2}, std::vector{ - -0.0219095, 0.0269516, 0.9754829, -0.0300293, -0.0320959, - 0.0839449, -0.0035569, -0.0007969, 0.0074374, -0.0004738, - 0.0000254, -0.0000069, 0.0000008, -0.0000004, -0.0074757, - -0.0140336, 0.2820514, 0.3351059, 0.2995358, 0.1766295, - 0.0015497, 0.0001183, 0.0001046, -0.0001818, -0.0000009, - 0.0007022, 0.0038386, 0.0033116, 0.1955376, 0.6302851, - 0.1826545, 0.0660937, 0.0009246, 0.0001187, -0.0000382, - 0.0000065, 0.0415437, -0.0445812, -0.3853652, 0.1009901, - 0.3592739, 0.5749670, -0.0582885, -0.0219463, 0.1449735, - -0.0036422, 0.0000299, -0.0000443, 0.0000065, -0.0000038, - -0.0052891, -0.0099752, 0.1530758, 0.1606575, 0.2919110, - -0.0898887, -0.7672772, -0.3328028, 0.0066631, -0.0111822, - -0.0000173, -0.0002580, -0.0014443, 0.0030540, -0.0681994, - -0.1990100, -0.1444734, 0.0882628, 0.4470187, 0.4725979, - 0.1798436, 0.0010160, -0.0179065, 0.0198090, 0.1639985, - -0.0329439, -0.3972245, -0.3158886, 0.3800262, 0.1675627, - 0.5712894, 0.1294286, 0.0043304, -0.0002813, 0.0000825, - -0.0000480, -0.0027077, -0.0051234, 0.0709520, 0.0689970, - 0.1620222, -0.1394585, -0.2985973, -0.5791179, -0.8629667, - 2.1558945, 0.0016813, 0.0070424, -0.0079018, -0.0652693, - 0.0103547, 0.1936762, 0.1347856, -0.1391842, -0.2709719, - -0.1630909, -0.6793490, 1.4442081, 0.1216703, -0.0008762, - 0.0004937, -0.0017797, 0.0020377, 0.0166127, -0.0020786, - -0.0534145, -0.0360144, 0.0301671, 0.1101126, 0.0945927, - 0.1191161, -0.3332448, -0.3433390, 0.6036055, 0.5643350}, + -0.0219095, 0.0415437, -0.0179065, 0.0070424, -0.0017797, + 0.0269516, -0.0445812, 0.0198090, -0.0079018, 0.0020377, + 0.9754829, -0.3853652, 0.1639985, -0.0652693, 0.0166127, + -0.0300293, 0.1009901, -0.0329439, 0.0103547, -0.0020786, + -0.0320959, 0.3592739, -0.3972245, 0.1936762, -0.0534145, + 0.0839449, 0.5749670, -0.3158886, 0.1347856, -0.0360144, + -0.0035569, -0.0582885, 0.3800262, -0.1391842, 0.0301671, + -0.0007969, -0.0219463, 0.1675627, -0.2709719, 0.1101126, + 0.0074374, 0.1449735, 0.5712894, -0.1630909, 0.0945927, + -0.0004738, -0.0036422, 0.1294286, -0.6793490, 0.1191161, + 0.0000254, 0.0000299, 0.0043304, 1.4442081, -0.3332448, + -0.0000069, -0.0000443, -0.0002813, 0.1216703, -0.3433390, + 0.0000008, 0.0000065, 0.0000825, -0.0008762, 0.6036055, + -0.0000004, -0.0000038, -0.0000480, 0.0004937, 0.5643350}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2883,31 +1912,13 @@ static const std::map k99l_neutral{ 2.425902, 2.175861, 0.680109}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, std::vector{ - -0.0219095, 0.0269516, 0.9754829, -0.0300293, -0.0320959, - 0.0839449, -0.0035569, -0.0007969, 0.0074374, -0.0004738, - 0.0000254, -0.0000069, 0.0000008, -0.0000004, -0.0074757, - -0.0140336, 0.2820514, 0.3351059, 0.2995358, 0.1766295, - 0.0015497, 0.0001183, 0.0001046, -0.0001818, -0.0000009, - 0.0007022, 0.0038386, 0.0033116, 0.1955376, 0.6302851, - 0.1826545, 0.0660937, 0.0009246, 0.0001187, -0.0000382, - 0.0000065, 0.0415437, -0.0445812, -0.3853652, 0.1009901, - 0.3592739, 0.5749670, -0.0582885, -0.0219463, 0.1449735, - -0.0036422, 0.0000299, -0.0000443, 0.0000065, -0.0000038, - -0.0052891, -0.0099752, 0.1530758, 0.1606575, 0.2919110, - -0.0898887, -0.7672772, -0.3328028, 0.0066631, -0.0111822, - -0.0000173, -0.0002580, -0.0014443, 0.0030540, -0.0681994, - -0.1990100, -0.1444734, 0.0882628, 0.4470187, 0.4725979, - 0.1798436, 0.0010160, -0.0179065, 0.0198090, 0.1639985, - -0.0329439, -0.3972245, -0.3158886, 0.3800262, 0.1675627, - 0.5712894, 0.1294286, 0.0043304, -0.0002813, 0.0000825, - -0.0000480, -0.0027077, -0.0051234, 0.0709520, 0.0689970, - 0.1620222, -0.1394585, -0.2985973, -0.5791179, -0.8629667, - 2.1558945, 0.0016813, 0.0070424, -0.0079018, -0.0652693, - 0.0103547, 0.1936762, 0.1347856, -0.1391842, -0.2709719, - -0.1630909, -0.6793490, 1.4442081, 0.1216703, -0.0008762, - 0.0004937, -0.0017797, 0.0020377, 0.0166127, -0.0020786, - -0.0534145, -0.0360144, 0.0301671, 0.1101126, 0.0945927, - 0.1191161, -0.3332448, -0.3433390, 0.6036055, 0.5643350}, + -0.0074757, -0.0052891, -0.0027077, -0.0140336, -0.0099752, + -0.0051234, 0.2820514, 0.1530758, 0.0709520, 0.3351059, + 0.1606575, 0.0689970, 0.2995358, 0.2919110, 0.1620222, + 0.1766295, -0.0898887, -0.1394585, 0.0015497, -0.7672772, + -0.2985973, 0.0001183, -0.3328028, -0.5791179, 0.0001046, + 0.0066631, -0.8629667, -0.0001818, -0.0111822, 2.1558945, + -0.0000009, -0.0000173, 0.0016813}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2916,31 +1927,11 @@ static const std::map k99l_neutral{ 1.987935, 1.308653, 0.680109}, std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3}, std::vector{ - -0.0219095, 0.0269516, 0.9754829, -0.0300293, -0.0320959, - 0.0839449, -0.0035569, -0.0007969, 0.0074374, -0.0004738, - 0.0000254, -0.0000069, 0.0000008, -0.0000004, -0.0074757, - -0.0140336, 0.2820514, 0.3351059, 0.2995358, 0.1766295, - 0.0015497, 0.0001183, 0.0001046, -0.0001818, -0.0000009, - 0.0007022, 0.0038386, 0.0033116, 0.1955376, 0.6302851, - 0.1826545, 0.0660937, 0.0009246, 0.0001187, -0.0000382, - 0.0000065, 0.0415437, -0.0445812, -0.3853652, 0.1009901, - 0.3592739, 0.5749670, -0.0582885, -0.0219463, 0.1449735, - -0.0036422, 0.0000299, -0.0000443, 0.0000065, -0.0000038, - -0.0052891, -0.0099752, 0.1530758, 0.1606575, 0.2919110, - -0.0898887, -0.7672772, -0.3328028, 0.0066631, -0.0111822, - -0.0000173, -0.0002580, -0.0014443, 0.0030540, -0.0681994, - -0.1990100, -0.1444734, 0.0882628, 0.4470187, 0.4725979, - 0.1798436, 0.0010160, -0.0179065, 0.0198090, 0.1639985, - -0.0329439, -0.3972245, -0.3158886, 0.3800262, 0.1675627, - 0.5712894, 0.1294286, 0.0043304, -0.0002813, 0.0000825, - -0.0000480, -0.0027077, -0.0051234, 0.0709520, 0.0689970, - 0.1620222, -0.1394585, -0.2985973, -0.5791179, -0.8629667, - 2.1558945, 0.0016813, 0.0070424, -0.0079018, -0.0652693, - 0.0103547, 0.1936762, 0.1347856, -0.1391842, -0.2709719, - -0.1630909, -0.6793490, 1.4442081, 0.1216703, -0.0008762, - 0.0004937, -0.0017797, 0.0020377, 0.0166127, -0.0020786, - -0.0534145, -0.0360144, 0.0301671, 0.1101126, 0.0945927, - 0.1191161, -0.3332448, -0.3433390, 0.6036055, 0.5643350}, + 0.0007022, -0.0002580, 0.0038386, -0.0014443, 0.0033116, + 0.0030540, 0.1955376, -0.0681994, 0.6302851, -0.1990100, + 0.1826545, -0.1444734, 0.0660937, 0.0882628, 0.0009246, + 0.4470187, 0.0001187, 0.4725979, -0.0000382, 0.1798436, + 0.0000065, 0.0010160}, std::vector{5, 5}, std::vector{5, 0})})}, {44, SlaterTypeAtom( @@ -2963,31 +1954,20 @@ static const std::map k99l_neutral{ 0.666974}, std::vector{1, 3, 1, 4, 2, 3, 4, 4, 2, 2, 2, 2, 2, 2}, std::vector{ - 0.0232844, -0.0274222, -0.9760985, 0.0306301, -0.0848102, - 0.0322299, 0.0037650, 0.0006079, -0.0089046, 0.0017707, - -0.0000240, 0.0000059, -0.0000006, 0.0000004, -0.0050486, - -0.0102848, 0.2701542, 0.2931985, 0.2132710, 0.2983828, - 0.0029538, -0.0002784, 0.0000480, -0.0001129, -0.0000001, - 0.0007669, 0.0041056, 0.1072652, 0.0733546, 0.6346140, - 0.1971960, 0.0680989, 0.0010400, 0.0004065, 0.0000600, - 0.0000119, 0.0427250, -0.0443646, -0.3870782, 0.1033482, - 0.5740429, 0.3630361, -0.0543563, -0.0189611, 0.1460586, - -0.0155637, 0.0000402, -0.0000458, 0.0000053, -0.0000074, - -0.0041061, -0.0083052, 0.1518429, 0.1382257, 0.2520952, - -0.0182836, -0.7586737, -0.3539394, 0.0088514, -0.0145826, - -0.0000295, -0.0002571, -0.0014038, -0.0318848, -0.0289637, - -0.1961167, -0.1545370, 0.1002518, 0.4581675, 0.4503422, - 0.2095372, 0.0029183, -0.0185471, 0.0198170, 0.1657759, - -0.0349013, -0.3173127, -0.4040189, 0.3882453, 0.0943775, - 0.4532919, 0.3080575, 0.0054792, -0.0004548, 0.0001380, - -0.0000907, -0.0024685, -0.0049999, 0.0792914, 0.0646754, - 0.1652811, -0.1378165, -0.2946319, -0.6032269, -0.8681875, - 2.1712717, 0.0015824, 0.0073663, -0.0079812, -0.0665739, - 0.0113269, 0.1366179, 0.1986110, -0.1406479, -0.2616184, - 0.0937876, -0.9162615, 1.3957461, 0.1378832, -0.0006417, - -0.0011817, -0.0017416, 0.0019308, 0.0158502, -0.0021273, - -0.0342669, -0.0513852, 0.0288306, 0.1029374, 0.0526167, - 0.1498782, -0.3527653, -0.2507132, 0.5876874, 0.5402123}, + 0.0232844, 0.0427250, -0.0185471, 0.0073663, -0.0017416, + -0.0274222, -0.0443646, 0.0198170, -0.0079812, 0.0019308, + -0.9760985, -0.3870782, 0.1657759, -0.0665739, 0.0158502, + 0.0306301, 0.1033482, -0.0349013, 0.0113269, -0.0021273, + -0.0848102, 0.5740429, -0.3173127, 0.1366179, -0.0342669, + 0.0322299, 0.3630361, -0.4040189, 0.1986110, -0.0513852, + 0.0037650, -0.0543563, 0.3882453, -0.1406479, 0.0288306, + 0.0006079, -0.0189611, 0.0943775, -0.2616184, 0.1029374, + -0.0089046, 0.1460586, 0.4532919, 0.0937876, 0.0526167, + 0.0017707, -0.0155637, 0.3080575, -0.9162615, 0.1498782, + -0.0000240, 0.0000402, 0.0054792, 1.3957461, -0.3527653, + 0.0000059, -0.0000458, -0.0004548, 0.1378832, -0.2507132, + -0.0000006, 0.0000053, 0.0001380, -0.0006417, 0.5876874, + 0.0000004, -0.0000074, -0.0000907, -0.0011817, 0.5402123}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -2997,31 +1977,13 @@ static const std::map k99l_neutral{ 2.569516, 2.280173, 0.666974}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, std::vector{ - 0.0232844, -0.0274222, -0.9760985, 0.0306301, -0.0848102, - 0.0322299, 0.0037650, 0.0006079, -0.0089046, 0.0017707, - -0.0000240, 0.0000059, -0.0000006, 0.0000004, -0.0050486, - -0.0102848, 0.2701542, 0.2931985, 0.2132710, 0.2983828, - 0.0029538, -0.0002784, 0.0000480, -0.0001129, -0.0000001, - 0.0007669, 0.0041056, 0.1072652, 0.0733546, 0.6346140, - 0.1971960, 0.0680989, 0.0010400, 0.0004065, 0.0000600, - 0.0000119, 0.0427250, -0.0443646, -0.3870782, 0.1033482, - 0.5740429, 0.3630361, -0.0543563, -0.0189611, 0.1460586, - -0.0155637, 0.0000402, -0.0000458, 0.0000053, -0.0000074, - -0.0041061, -0.0083052, 0.1518429, 0.1382257, 0.2520952, - -0.0182836, -0.7586737, -0.3539394, 0.0088514, -0.0145826, - -0.0000295, -0.0002571, -0.0014038, -0.0318848, -0.0289637, - -0.1961167, -0.1545370, 0.1002518, 0.4581675, 0.4503422, - 0.2095372, 0.0029183, -0.0185471, 0.0198170, 0.1657759, - -0.0349013, -0.3173127, -0.4040189, 0.3882453, 0.0943775, - 0.4532919, 0.3080575, 0.0054792, -0.0004548, 0.0001380, - -0.0000907, -0.0024685, -0.0049999, 0.0792914, 0.0646754, - 0.1652811, -0.1378165, -0.2946319, -0.6032269, -0.8681875, - 2.1712717, 0.0015824, 0.0073663, -0.0079812, -0.0665739, - 0.0113269, 0.1366179, 0.1986110, -0.1406479, -0.2616184, - 0.0937876, -0.9162615, 1.3957461, 0.1378832, -0.0006417, - -0.0011817, -0.0017416, 0.0019308, 0.0158502, -0.0021273, - -0.0342669, -0.0513852, 0.0288306, 0.1029374, 0.0526167, - 0.1498782, -0.3527653, -0.2507132, 0.5876874, 0.5402123}, + -0.0050486, -0.0041061, -0.0024685, -0.0102848, -0.0083052, + -0.0049999, 0.2701542, 0.1518429, 0.0792914, 0.2931985, + 0.1382257, 0.0646754, 0.2132710, 0.2520952, 0.1652811, + 0.2983828, -0.0182836, -0.1378165, 0.0029538, -0.7586737, + -0.2946319, -0.0002784, -0.3539394, -0.6032269, 0.0000480, + 0.0088514, -0.8681875, -0.0001129, -0.0145826, 2.1712717, + -0.0000001, -0.0000295, 0.0015824}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -3030,31 +1992,11 @@ static const std::map k99l_neutral{ 1.968988, 1.217727, 0.666974}, std::vector{3, 4, 3, 4, 3, 4, 3, 3, 3, 3, 3}, std::vector{ - 0.0232844, -0.0274222, -0.9760985, 0.0306301, -0.0848102, - 0.0322299, 0.0037650, 0.0006079, -0.0089046, 0.0017707, - -0.0000240, 0.0000059, -0.0000006, 0.0000004, -0.0050486, - -0.0102848, 0.2701542, 0.2931985, 0.2132710, 0.2983828, - 0.0029538, -0.0002784, 0.0000480, -0.0001129, -0.0000001, - 0.0007669, 0.0041056, 0.1072652, 0.0733546, 0.6346140, - 0.1971960, 0.0680989, 0.0010400, 0.0004065, 0.0000600, - 0.0000119, 0.0427250, -0.0443646, -0.3870782, 0.1033482, - 0.5740429, 0.3630361, -0.0543563, -0.0189611, 0.1460586, - -0.0155637, 0.0000402, -0.0000458, 0.0000053, -0.0000074, - -0.0041061, -0.0083052, 0.1518429, 0.1382257, 0.2520952, - -0.0182836, -0.7586737, -0.3539394, 0.0088514, -0.0145826, - -0.0000295, -0.0002571, -0.0014038, -0.0318848, -0.0289637, - -0.1961167, -0.1545370, 0.1002518, 0.4581675, 0.4503422, - 0.2095372, 0.0029183, -0.0185471, 0.0198170, 0.1657759, - -0.0349013, -0.3173127, -0.4040189, 0.3882453, 0.0943775, - 0.4532919, 0.3080575, 0.0054792, -0.0004548, 0.0001380, - -0.0000907, -0.0024685, -0.0049999, 0.0792914, 0.0646754, - 0.1652811, -0.1378165, -0.2946319, -0.6032269, -0.8681875, - 2.1712717, 0.0015824, 0.0073663, -0.0079812, -0.0665739, - 0.0113269, 0.1366179, 0.1986110, -0.1406479, -0.2616184, - 0.0937876, -0.9162615, 1.3957461, 0.1378832, -0.0006417, - -0.0011817, -0.0017416, 0.0019308, 0.0158502, -0.0021273, - -0.0342669, -0.0513852, 0.0288306, 0.1029374, 0.0526167, - 0.1498782, -0.3527653, -0.2507132, 0.5876874, 0.5402123}, + 0.0007669, -0.0002571, 0.0041056, -0.0014038, 0.1072652, + -0.0318848, 0.0733546, -0.0289637, 0.6346140, -0.1961167, + 0.1971960, -0.1545370, 0.0680989, 0.1002518, 0.0010400, + 0.4581675, 0.0004065, 0.4503422, 0.0000600, 0.2095372, + 0.0000119, 0.0029183}, std::vector{5, 5}, std::vector{5, 2})})}, {45, SlaterTypeAtom( @@ -3077,31 +2019,20 @@ static const std::map k99l_neutral{ 0.665761}, std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 2}, std::vector{ - -0.0234303, 0.0267584, 0.9766496, -0.0304873, -0.0319308, - 0.0847538, -0.0034107, -0.0008051, 0.0078500, -0.0010981, - 0.0000027, 0.0000026, -0.0000015, 0.0000010, -0.0045047, - -0.0094416, 0.2444900, 0.2515044, 0.1487164, 0.4188709, - 0.0037532, -0.0005301, 0.0000232, -0.0000853, 0.0000003, - 0.0009286, 0.0046539, 0.0855810, 0.0822445, 0.6544581, - 0.2038421, 0.0524595, 0.0010945, 0.0004051, 0.0001290, - 0.0000004, 0.0431745, -0.0434916, -0.3882523, 0.1027462, - 0.3696220, 0.5639108, -0.0594986, -0.0194587, 0.1621138, - -0.0230732, 0.0002728, -0.0001313, 0.0000284, -0.0000215, - -0.0037801, -0.0078492, 0.1342656, 0.1026535, 0.1998676, - 0.0917079, -0.7534710, -0.3688023, 0.0102028, -0.0167588, - -0.0000343, -0.0003408, -0.0017507, -0.0256817, -0.0321380, - -0.2153404, -0.1730314, 0.1507610, 0.4976056, 0.4298886, - 0.1650297, 0.0007133, -0.0188112, 0.0195000, 0.1671637, - -0.0348174, -0.4058314, -0.3120984, 0.4104920, 0.0915771, - 0.4608221, 0.2776354, 0.0051626, -0.0002238, 0.0000835, - -0.0000516, -0.0025272, -0.0052435, 0.0764002, 0.0481172, - 0.1495745, -0.0959767, -0.2973272, -0.6254309, -0.8709591, - 2.1847584, 0.0015338, 0.0075587, -0.0079073, -0.0679417, - 0.0117894, 0.2013116, 0.1372687, -0.1665171, -0.3036682, - -0.0619054, -0.7187318, 1.4100085, 0.1346605, -0.0014940, - 0.0002571, -0.0017153, 0.0018354, 0.0155290, -0.0021563, - -0.0499831, -0.0331423, 0.0342975, 0.1120336, 0.0985604, - 0.0833338, -0.3540430, -0.2201497, 0.5636576, 0.5515493}, + -0.0234303, 0.0431745, -0.0188112, 0.0075587, -0.0017153, + 0.0267584, -0.0434916, 0.0195000, -0.0079073, 0.0018354, + 0.9766496, -0.3882523, 0.1671637, -0.0679417, 0.0155290, + -0.0304873, 0.1027462, -0.0348174, 0.0117894, -0.0021563, + -0.0319308, 0.3696220, -0.4058314, 0.2013116, -0.0499831, + 0.0847538, 0.5639108, -0.3120984, 0.1372687, -0.0331423, + -0.0034107, -0.0594986, 0.4104920, -0.1665171, 0.0342975, + -0.0008051, -0.0194587, 0.0915771, -0.3036682, 0.1120336, + 0.0078500, 0.1621138, 0.4608221, -0.0619054, 0.0985604, + -0.0010981, -0.0230732, 0.2776354, -0.7187318, 0.0833338, + 0.0000027, 0.0002728, 0.0051626, 1.4100085, -0.3540430, + 0.0000026, -0.0001313, -0.0002238, 0.1346605, -0.2201497, + -0.0000015, 0.0000284, 0.0000835, -0.0014940, 0.5636576, + 0.0000010, -0.0000215, -0.0000516, 0.0002571, 0.5515493}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -3111,31 +2042,13 @@ static const std::map k99l_neutral{ 2.693156, 2.388176, 0.665761}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, std::vector{ - -0.0234303, 0.0267584, 0.9766496, -0.0304873, -0.0319308, - 0.0847538, -0.0034107, -0.0008051, 0.0078500, -0.0010981, - 0.0000027, 0.0000026, -0.0000015, 0.0000010, -0.0045047, - -0.0094416, 0.2444900, 0.2515044, 0.1487164, 0.4188709, - 0.0037532, -0.0005301, 0.0000232, -0.0000853, 0.0000003, - 0.0009286, 0.0046539, 0.0855810, 0.0822445, 0.6544581, - 0.2038421, 0.0524595, 0.0010945, 0.0004051, 0.0001290, - 0.0000004, 0.0431745, -0.0434916, -0.3882523, 0.1027462, - 0.3696220, 0.5639108, -0.0594986, -0.0194587, 0.1621138, - -0.0230732, 0.0002728, -0.0001313, 0.0000284, -0.0000215, - -0.0037801, -0.0078492, 0.1342656, 0.1026535, 0.1998676, - 0.0917079, -0.7534710, -0.3688023, 0.0102028, -0.0167588, - -0.0000343, -0.0003408, -0.0017507, -0.0256817, -0.0321380, - -0.2153404, -0.1730314, 0.1507610, 0.4976056, 0.4298886, - 0.1650297, 0.0007133, -0.0188112, 0.0195000, 0.1671637, - -0.0348174, -0.4058314, -0.3120984, 0.4104920, 0.0915771, - 0.4608221, 0.2776354, 0.0051626, -0.0002238, 0.0000835, - -0.0000516, -0.0025272, -0.0052435, 0.0764002, 0.0481172, - 0.1495745, -0.0959767, -0.2973272, -0.6254309, -0.8709591, - 2.1847584, 0.0015338, 0.0075587, -0.0079073, -0.0679417, - 0.0117894, 0.2013116, 0.1372687, -0.1665171, -0.3036682, - -0.0619054, -0.7187318, 1.4100085, 0.1346605, -0.0014940, - 0.0002571, -0.0017153, 0.0018354, 0.0155290, -0.0021563, - -0.0499831, -0.0331423, 0.0342975, 0.1120336, 0.0985604, - 0.0833338, -0.3540430, -0.2201497, 0.5636576, 0.5515493}, + -0.0045047, -0.0037801, -0.0025272, -0.0094416, -0.0078492, + -0.0052435, 0.2444900, 0.1342656, 0.0764002, 0.2515044, + 0.1026535, 0.0481172, 0.1487164, 0.1998676, 0.1495745, + 0.4188709, 0.0917079, -0.0959767, 0.0037532, -0.7534710, + -0.2973272, -0.0005301, -0.3688023, -0.6254309, 0.0000232, + 0.0102028, -0.8709591, -0.0000853, -0.0167588, 2.1847584, + 0.0000003, -0.0000343, 0.0015338}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -3144,31 +2057,11 @@ static const std::map k99l_neutral{ 1.964992, 1.227727, 0.665761}, std::vector{3, 4, 3, 4, 3, 4, 3, 3, 3, 3, 3}, std::vector{ - -0.0234303, 0.0267584, 0.9766496, -0.0304873, -0.0319308, - 0.0847538, -0.0034107, -0.0008051, 0.0078500, -0.0010981, - 0.0000027, 0.0000026, -0.0000015, 0.0000010, -0.0045047, - -0.0094416, 0.2444900, 0.2515044, 0.1487164, 0.4188709, - 0.0037532, -0.0005301, 0.0000232, -0.0000853, 0.0000003, - 0.0009286, 0.0046539, 0.0855810, 0.0822445, 0.6544581, - 0.2038421, 0.0524595, 0.0010945, 0.0004051, 0.0001290, - 0.0000004, 0.0431745, -0.0434916, -0.3882523, 0.1027462, - 0.3696220, 0.5639108, -0.0594986, -0.0194587, 0.1621138, - -0.0230732, 0.0002728, -0.0001313, 0.0000284, -0.0000215, - -0.0037801, -0.0078492, 0.1342656, 0.1026535, 0.1998676, - 0.0917079, -0.7534710, -0.3688023, 0.0102028, -0.0167588, - -0.0000343, -0.0003408, -0.0017507, -0.0256817, -0.0321380, - -0.2153404, -0.1730314, 0.1507610, 0.4976056, 0.4298886, - 0.1650297, 0.0007133, -0.0188112, 0.0195000, 0.1671637, - -0.0348174, -0.4058314, -0.3120984, 0.4104920, 0.0915771, - 0.4608221, 0.2776354, 0.0051626, -0.0002238, 0.0000835, - -0.0000516, -0.0025272, -0.0052435, 0.0764002, 0.0481172, - 0.1495745, -0.0959767, -0.2973272, -0.6254309, -0.8709591, - 2.1847584, 0.0015338, 0.0075587, -0.0079073, -0.0679417, - 0.0117894, 0.2013116, 0.1372687, -0.1665171, -0.3036682, - -0.0619054, -0.7187318, 1.4100085, 0.1346605, -0.0014940, - 0.0002571, -0.0017153, 0.0018354, 0.0155290, -0.0021563, - -0.0499831, -0.0331423, 0.0342975, 0.1120336, 0.0985604, - 0.0833338, -0.3540430, -0.2201497, 0.5636576, 0.5515493}, + 0.0009286, -0.0003408, 0.0046539, -0.0017507, 0.0855810, + -0.0256817, 0.0822445, -0.0321380, 0.6544581, -0.2153404, + 0.2038421, -0.1730314, 0.0524595, 0.1507610, 0.0010945, + 0.4976056, 0.0004051, 0.4298886, 0.0001290, 0.1650297, + 0.0000004, 0.0007133}, std::vector{5, 5}, std::vector{5, 3})})}, {46, SlaterTypeAtom( @@ -3188,28 +2081,17 @@ static const std::map k99l_neutral{ 0.998788, 0.819759}, std::vector{1, 3, 1, 2, 3, 4, 2, 4, 4, 2, 2, 3, 2, 1}, std::vector{ - -0.0065116, 0.0128186, 0.9262564, 0.1171537, -0.0385269, - 0.0085097, -0.0057155, 0.0005375, -0.0006088, 0.0006199, - -0.0000306, 0.0000568, 0.0000839, -0.0001308, -0.0054593, - -0.0106678, 0.2334683, 0.2187363, 0.2042107, 0.4113571, - 0.0029849, -0.0002034, 0.0001552, -0.0002740, -0.0000024, - 0.0009741, 0.0046706, -0.0137973, 0.1879478, 0.5063660, - 0.3362414, 0.0408972, 0.0011194, 0.0000858, -0.0000127, - 0.0000048, -0.0074969, 0.0134169, 0.3124149, 0.2167267, - -0.0557486, -0.0362660, -1.0991398, -0.0248751, 0.0013077, - -0.0022260, 0.0003207, -0.0002444, -0.0003416, 0.0005348, - -0.0041170, -0.0080445, 0.1174424, 0.0776364, 0.1862776, - 0.1565152, -0.7262872, -0.4038500, 0.0142393, -0.0224917, - -0.0000745, -0.0003947, -0.0019555, 0.0125953, -0.0744232, - -0.1043247, -0.2573355, 0.1347941, 0.4653239, 0.4237954, - 0.2203384, 0.0191275, 0.0037378, -0.0068092, -0.1361160, - -0.1884784, -0.0723338, -0.0650638, 1.0491518, 0.0402924, - -0.3485029, -0.9579142, -0.0061267, 0.0007871, 0.0010208, - -0.0016359, -0.0029942, -0.0058879, 0.0682619, 0.0311137, - 0.1419942, -0.0594948, -0.2709552, -0.6594669, -0.9139537, - 2.2272338, 0.0024681, 0.0012466, -0.0021674, -0.0551328, - -0.1745136, -0.1256310, -0.1202308, 1.0316248, 0.3689975, - 0.2636284, -2.0542967, 1.4490671, 0.1039562, -0.0119308, + -0.0065116, -0.0074969, 0.0037378, 0.0012466, 0.0128186, + 0.0134169, -0.0068092, -0.0021674, 0.9262564, 0.3124149, + -0.1361160, -0.0551328, 0.1171537, 0.2167267, -0.1884784, + -0.1745136, -0.0385269, -0.0557486, -0.0723338, -0.1256310, + 0.0085097, -0.0362660, -0.0650638, -0.1202308, -0.0057155, + -1.0991398, 1.0491518, 1.0316248, 0.0005375, -0.0248751, + 0.0402924, 0.3689975, -0.0006088, 0.0013077, -0.3485029, + 0.2636284, 0.0006199, -0.0022260, -0.9579142, -2.0542967, + -0.0000306, 0.0003207, -0.0061267, 1.4490671, 0.0000568, + -0.0002444, 0.0007871, 0.1039562, 0.0000839, -0.0003416, + 0.0010208, -0.0119308, -0.0001308, 0.0005348, -0.0016359, 0.0201819}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -3219,29 +2101,13 @@ static const std::map k99l_neutral{ 2.806387, 2.467078, 0.819759}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, std::vector{ - -0.0065116, 0.0128186, 0.9262564, 0.1171537, -0.0385269, - 0.0085097, -0.0057155, 0.0005375, -0.0006088, 0.0006199, - -0.0000306, 0.0000568, 0.0000839, -0.0001308, -0.0054593, - -0.0106678, 0.2334683, 0.2187363, 0.2042107, 0.4113571, - 0.0029849, -0.0002034, 0.0001552, -0.0002740, -0.0000024, - 0.0009741, 0.0046706, -0.0137973, 0.1879478, 0.5063660, - 0.3362414, 0.0408972, 0.0011194, 0.0000858, -0.0000127, - 0.0000048, -0.0074969, 0.0134169, 0.3124149, 0.2167267, - -0.0557486, -0.0362660, -1.0991398, -0.0248751, 0.0013077, - -0.0022260, 0.0003207, -0.0002444, -0.0003416, 0.0005348, - -0.0041170, -0.0080445, 0.1174424, 0.0776364, 0.1862776, - 0.1565152, -0.7262872, -0.4038500, 0.0142393, -0.0224917, - -0.0000745, -0.0003947, -0.0019555, 0.0125953, -0.0744232, - -0.1043247, -0.2573355, 0.1347941, 0.4653239, 0.4237954, - 0.2203384, 0.0191275, 0.0037378, -0.0068092, -0.1361160, - -0.1884784, -0.0723338, -0.0650638, 1.0491518, 0.0402924, - -0.3485029, -0.9579142, -0.0061267, 0.0007871, 0.0010208, - -0.0016359, -0.0029942, -0.0058879, 0.0682619, 0.0311137, - 0.1419942, -0.0594948, -0.2709552, -0.6594669, -0.9139537, - 2.2272338, 0.0024681, 0.0012466, -0.0021674, -0.0551328, - -0.1745136, -0.1256310, -0.1202308, 1.0316248, 0.3689975, - 0.2636284, -2.0542967, 1.4490671, 0.1039562, -0.0119308, - 0.0201819}, + -0.0054593, -0.0041170, -0.0029942, -0.0106678, -0.0080445, + -0.0058879, 0.2334683, 0.1174424, 0.0682619, 0.2187363, + 0.0776364, 0.0311137, 0.2042107, 0.1862776, 0.1419942, + 0.4113571, 0.1565152, -0.0594948, 0.0029849, -0.7262872, + -0.2709552, -0.0002034, -0.4038500, -0.6594669, 0.0001552, + 0.0142393, -0.9139537, -0.0002740, -0.0224917, 2.2272338, + -0.0000024, -0.0000745, 0.0024681}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -3250,29 +2116,11 @@ static const std::map k99l_neutral{ 2.106938, 1.250135, 0.819759}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - -0.0065116, 0.0128186, 0.9262564, 0.1171537, -0.0385269, - 0.0085097, -0.0057155, 0.0005375, -0.0006088, 0.0006199, - -0.0000306, 0.0000568, 0.0000839, -0.0001308, -0.0054593, - -0.0106678, 0.2334683, 0.2187363, 0.2042107, 0.4113571, - 0.0029849, -0.0002034, 0.0001552, -0.0002740, -0.0000024, - 0.0009741, 0.0046706, -0.0137973, 0.1879478, 0.5063660, - 0.3362414, 0.0408972, 0.0011194, 0.0000858, -0.0000127, - 0.0000048, -0.0074969, 0.0134169, 0.3124149, 0.2167267, - -0.0557486, -0.0362660, -1.0991398, -0.0248751, 0.0013077, - -0.0022260, 0.0003207, -0.0002444, -0.0003416, 0.0005348, - -0.0041170, -0.0080445, 0.1174424, 0.0776364, 0.1862776, - 0.1565152, -0.7262872, -0.4038500, 0.0142393, -0.0224917, - -0.0000745, -0.0003947, -0.0019555, 0.0125953, -0.0744232, - -0.1043247, -0.2573355, 0.1347941, 0.4653239, 0.4237954, - 0.2203384, 0.0191275, 0.0037378, -0.0068092, -0.1361160, - -0.1884784, -0.0723338, -0.0650638, 1.0491518, 0.0402924, - -0.3485029, -0.9579142, -0.0061267, 0.0007871, 0.0010208, - -0.0016359, -0.0029942, -0.0058879, 0.0682619, 0.0311137, - 0.1419942, -0.0594948, -0.2709552, -0.6594669, -0.9139537, - 2.2272338, 0.0024681, 0.0012466, -0.0021674, -0.0551328, - -0.1745136, -0.1256310, -0.1202308, 1.0316248, 0.3689975, - 0.2636284, -2.0542967, 1.4490671, 0.1039562, -0.0119308, - 0.0201819}, + 0.0009741, -0.0003947, 0.0046706, -0.0019555, -0.0137973, + 0.0125953, 0.1879478, -0.0744232, 0.5063660, -0.1043247, + 0.3362414, -0.2573355, 0.0408972, 0.1347941, 0.0011194, + 0.4653239, 0.0000858, 0.4237954, -0.0000127, 0.2203384, + 0.0000048, 0.0191275}, std::vector{5, 5}, std::vector{5, 5})})}, {47, SlaterTypeAtom( @@ -3295,31 +2143,20 @@ static const std::map k99l_neutral{ 0.663294}, std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 2}, std::vector{ - -0.0249463, 0.0279319, 0.9727086, -0.0337753, -0.0362467, - 0.0960288, -0.0042042, -0.0009434, 0.0082152, -0.0001941, - 0.0001426, -0.0000249, 0.0000029, -0.0000019, -0.0119946, - -0.0145273, -0.0910690, 0.9163004, 0.2254388, 0.0061803, - -0.0019624, -0.0007372, 0.0008735, 0.0000515, -0.0000051, - 0.0006646, 0.0037211, -0.0072310, 0.1799224, 0.5205360, - 0.3265622, 0.0373867, 0.0007434, 0.0001743, -0.0000474, - 0.0000083, 0.0397871, -0.0405433, -0.3810597, 0.0969467, - 0.4275905, 0.4841259, -0.0824896, -0.0269850, 0.1886970, - -0.0005026, 0.0004284, -0.0001368, 0.0000216, -0.0000145, - 0.0277335, 0.0321879, 0.1548314, -0.6168692, -0.0961471, - 0.7911584, 0.3369847, -0.0138382, 0.0238263, 0.0000646, - -0.0000051, -0.0002936, -0.0016839, 0.0092799, -0.0743431, - -0.1179494, -0.2809146, 0.1653040, 0.4851980, 0.4317110, - 0.1737644, 0.0013751, -0.0173562, 0.0182861, 0.1654469, - -0.0318908, -0.4139058, -0.2675541, 0.4962657, 0.2221040, - 0.4960442, 0.0282383, -0.0086790, 0.0017522, -0.0001031, - 0.0000631, -0.0192415, -0.0221456, -0.1056304, 0.3096237, - -0.0107746, -0.3417783, -0.6569599, -0.3915365, 1.7235547, - 0.0795092, 0.0004692, 0.0070924, -0.0075458, -0.0685857, - 0.0107924, 0.2086400, 0.1246272, -0.2527818, -0.5035254, - -0.5095789, -0.1083021, 1.4622619, 0.1661500, -0.0002104, - 0.0004717, -0.0014801, 0.0015959, 0.0143847, -0.0019778, - -0.0461251, -0.0271509, 0.0525889, 0.1374074, 0.1320003, - -0.0494609, -0.2588647, -0.2187850, 0.5413805, 0.5502496}, + -0.0249463, 0.0397871, -0.0173562, 0.0070924, -0.0014801, + 0.0279319, -0.0405433, 0.0182861, -0.0075458, 0.0015959, + 0.9727086, -0.3810597, 0.1654469, -0.0685857, 0.0143847, + -0.0337753, 0.0969467, -0.0318908, 0.0107924, -0.0019778, + -0.0362467, 0.4275905, -0.4139058, 0.2086400, -0.0461251, + 0.0960288, 0.4841259, -0.2675541, 0.1246272, -0.0271509, + -0.0042042, -0.0824896, 0.4962657, -0.2527818, 0.0525889, + -0.0009434, -0.0269850, 0.2221040, -0.5035254, 0.1374074, + 0.0082152, 0.1886970, 0.4960442, -0.5095789, 0.1320003, + -0.0001941, -0.0005026, 0.0282383, -0.1083021, -0.0494609, + 0.0001426, 0.0004284, -0.0086790, 1.4622619, -0.2588647, + -0.0000249, -0.0001368, 0.0017522, 0.1661500, -0.2187850, + 0.0000029, 0.0000216, -0.0001031, -0.0002104, 0.5413805, + -0.0000019, -0.0000145, 0.0000631, 0.0004717, 0.5502496}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -3329,31 +2166,13 @@ static const std::map k99l_neutral{ 2.956246, 1.903964, 0.663294}, std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 2}, std::vector{ - -0.0249463, 0.0279319, 0.9727086, -0.0337753, -0.0362467, - 0.0960288, -0.0042042, -0.0009434, 0.0082152, -0.0001941, - 0.0001426, -0.0000249, 0.0000029, -0.0000019, -0.0119946, - -0.0145273, -0.0910690, 0.9163004, 0.2254388, 0.0061803, - -0.0019624, -0.0007372, 0.0008735, 0.0000515, -0.0000051, - 0.0006646, 0.0037211, -0.0072310, 0.1799224, 0.5205360, - 0.3265622, 0.0373867, 0.0007434, 0.0001743, -0.0000474, - 0.0000083, 0.0397871, -0.0405433, -0.3810597, 0.0969467, - 0.4275905, 0.4841259, -0.0824896, -0.0269850, 0.1886970, - -0.0005026, 0.0004284, -0.0001368, 0.0000216, -0.0000145, - 0.0277335, 0.0321879, 0.1548314, -0.6168692, -0.0961471, - 0.7911584, 0.3369847, -0.0138382, 0.0238263, 0.0000646, - -0.0000051, -0.0002936, -0.0016839, 0.0092799, -0.0743431, - -0.1179494, -0.2809146, 0.1653040, 0.4851980, 0.4317110, - 0.1737644, 0.0013751, -0.0173562, 0.0182861, 0.1654469, - -0.0318908, -0.4139058, -0.2675541, 0.4962657, 0.2221040, - 0.4960442, 0.0282383, -0.0086790, 0.0017522, -0.0001031, - 0.0000631, -0.0192415, -0.0221456, -0.1056304, 0.3096237, - -0.0107746, -0.3417783, -0.6569599, -0.3915365, 1.7235547, - 0.0795092, 0.0004692, 0.0070924, -0.0075458, -0.0685857, - 0.0107924, 0.2086400, 0.1246272, -0.2527818, -0.5035254, - -0.5095789, -0.1083021, 1.4622619, 0.1661500, -0.0002104, - 0.0004717, -0.0014801, 0.0015959, 0.0143847, -0.0019778, - -0.0461251, -0.0271509, 0.0525889, 0.1374074, 0.1320003, - -0.0494609, -0.2588647, -0.2187850, 0.5413805, 0.5502496}, + -0.0119946, 0.0277335, -0.0192415, -0.0145273, 0.0321879, + -0.0221456, -0.0910690, 0.1548314, -0.1056304, 0.9163004, + -0.6168692, 0.3096237, 0.2254388, -0.0961471, -0.0107746, + 0.0061803, 0.7911584, -0.3417783, -0.0019624, 0.3369847, + -0.6569599, -0.0007372, -0.0138382, -0.3915365, 0.0008735, + 0.0238263, 1.7235547, 0.0000515, 0.0000646, 0.0795092, + -0.0000051, -0.0000051, 0.0004692}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -3362,31 +2181,11 @@ static const std::map k99l_neutral{ 2.243262, 1.397570, 0.663294}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - -0.0249463, 0.0279319, 0.9727086, -0.0337753, -0.0362467, - 0.0960288, -0.0042042, -0.0009434, 0.0082152, -0.0001941, - 0.0001426, -0.0000249, 0.0000029, -0.0000019, -0.0119946, - -0.0145273, -0.0910690, 0.9163004, 0.2254388, 0.0061803, - -0.0019624, -0.0007372, 0.0008735, 0.0000515, -0.0000051, - 0.0006646, 0.0037211, -0.0072310, 0.1799224, 0.5205360, - 0.3265622, 0.0373867, 0.0007434, 0.0001743, -0.0000474, - 0.0000083, 0.0397871, -0.0405433, -0.3810597, 0.0969467, - 0.4275905, 0.4841259, -0.0824896, -0.0269850, 0.1886970, - -0.0005026, 0.0004284, -0.0001368, 0.0000216, -0.0000145, - 0.0277335, 0.0321879, 0.1548314, -0.6168692, -0.0961471, - 0.7911584, 0.3369847, -0.0138382, 0.0238263, 0.0000646, - -0.0000051, -0.0002936, -0.0016839, 0.0092799, -0.0743431, - -0.1179494, -0.2809146, 0.1653040, 0.4851980, 0.4317110, - 0.1737644, 0.0013751, -0.0173562, 0.0182861, 0.1654469, - -0.0318908, -0.4139058, -0.2675541, 0.4962657, 0.2221040, - 0.4960442, 0.0282383, -0.0086790, 0.0017522, -0.0001031, - 0.0000631, -0.0192415, -0.0221456, -0.1056304, 0.3096237, - -0.0107746, -0.3417783, -0.6569599, -0.3915365, 1.7235547, - 0.0795092, 0.0004692, 0.0070924, -0.0075458, -0.0685857, - 0.0107924, 0.2086400, 0.1246272, -0.2527818, -0.5035254, - -0.5095789, -0.1083021, 1.4622619, 0.1661500, -0.0002104, - 0.0004717, -0.0014801, 0.0015959, 0.0143847, -0.0019778, - -0.0461251, -0.0271509, 0.0525889, 0.1374074, 0.1320003, - -0.0494609, -0.2588647, -0.2187850, 0.5413805, 0.5502496}, + 0.0006646, -0.0002936, 0.0037211, -0.0016839, -0.0072310, + 0.0092799, 0.1799224, -0.0743431, 0.5205360, -0.1179494, + 0.3265622, -0.2809146, 0.0373867, 0.1653040, 0.0007434, + 0.4851980, 0.0001743, 0.4317110, -0.0000474, 0.1737644, + 0.0000083, 0.0013751}, std::vector{5, 5}, std::vector{5, 5})})}, {48, SlaterTypeAtom( @@ -3408,31 +2207,20 @@ static const std::map k99l_neutral{ 0.727812}, std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 2}, std::vector{ - -0.0262527, 0.0278638, 0.9722572, -0.0354335, -0.0376474, - 0.1006402, -0.0040385, -0.0009005, 0.0081164, -0.0000454, - 0.0000091, 0.0000032, -0.0000011, 0.0000007, -0.0173275, - -0.0215550, -0.1185046, 0.9550080, 0.2245251, 0.0034041, - -0.0000009, -0.0006380, 0.0003332, -0.0001008, 0.0000051, - 0.0009064, 0.0043120, -0.0232941, 0.1977432, 0.5717083, - 0.2456392, 0.0604243, 0.0036183, -0.0005902, 0.0001645, - -0.0000215, 0.0399346, -0.0388316, -0.3803997, 0.0964796, - 0.4438033, 0.4577397, -0.0861852, -0.0250434, 0.2000684, - -0.0022550, 0.0013520, -0.0004150, 0.0000415, -0.0000243, - 0.0271937, 0.0329742, 0.1545282, -0.6144704, -0.1078982, - 0.8022408, 0.3321057, 0.0110873, -0.0000626, 0.0002263, - -0.0000021, -0.0003999, -0.0019498, 0.0209998, -0.0922260, - -0.1242668, -0.4311272, 0.2825314, 0.5211361, 0.4469071, - 0.1356698, 0.0003908, -0.0174771, 0.0175762, 0.1659283, - -0.0321859, -0.4146711, -0.2531795, 0.5088309, 0.2604848, - 0.4224946, 0.0412859, -0.0070211, 0.0024176, -0.0001127, - 0.0000644, -0.0177497, -0.0213434, -0.0998002, 0.3005211, - -0.0034551, -0.3615306, -0.6836458, 0.2962730, 1.0626495, - 0.1176349, 0.0008824, 0.0072349, -0.0073673, -0.0697793, - 0.0108675, 0.2127212, 0.1200659, -0.2482762, -0.5139857, - -0.4422349, -0.2974854, 1.5038237, 0.2473646, -0.0001749, - 0.0001399, -0.0017034, 0.0017715, 0.0165520, -0.0020934, - -0.0541342, -0.0300342, 0.0562245, 0.1660909, 0.1423706, - -0.0242428, -0.2301713, -0.3672162, 0.6462728, 0.4865533}, + -0.0262527, 0.0399346, -0.0174771, 0.0072349, -0.0017034, + 0.0278638, -0.0388316, 0.0175762, -0.0073673, 0.0017715, + 0.9722572, -0.3803997, 0.1659283, -0.0697793, 0.0165520, + -0.0354335, 0.0964796, -0.0321859, 0.0108675, -0.0020934, + -0.0376474, 0.4438033, -0.4146711, 0.2127212, -0.0541342, + 0.1006402, 0.4577397, -0.2531795, 0.1200659, -0.0300342, + -0.0040385, -0.0861852, 0.5088309, -0.2482762, 0.0562245, + -0.0009005, -0.0250434, 0.2604848, -0.5139857, 0.1660909, + 0.0081164, 0.2000684, 0.4224946, -0.4422349, 0.1423706, + -0.0000454, -0.0022550, 0.0412859, -0.2974854, -0.0242428, + 0.0000091, 0.0013520, -0.0070211, 1.5038237, -0.2301713, + 0.0000032, -0.0004150, 0.0024176, 0.2473646, -0.3672162, + -0.0000011, 0.0000415, -0.0001127, -0.0001749, 0.6462728, + 0.0000007, -0.0000243, 0.0000644, 0.0001399, 0.4865533}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -3442,31 +2230,13 @@ static const std::map k99l_neutral{ 3.164214, 2.145405, 0.727812}, std::vector{2, 3, 3, 2, 3, 3, 3, 2, 2, 2, 2}, std::vector{ - -0.0262527, 0.0278638, 0.9722572, -0.0354335, -0.0376474, - 0.1006402, -0.0040385, -0.0009005, 0.0081164, -0.0000454, - 0.0000091, 0.0000032, -0.0000011, 0.0000007, -0.0173275, - -0.0215550, -0.1185046, 0.9550080, 0.2245251, 0.0034041, - -0.0000009, -0.0006380, 0.0003332, -0.0001008, 0.0000051, - 0.0009064, 0.0043120, -0.0232941, 0.1977432, 0.5717083, - 0.2456392, 0.0604243, 0.0036183, -0.0005902, 0.0001645, - -0.0000215, 0.0399346, -0.0388316, -0.3803997, 0.0964796, - 0.4438033, 0.4577397, -0.0861852, -0.0250434, 0.2000684, - -0.0022550, 0.0013520, -0.0004150, 0.0000415, -0.0000243, - 0.0271937, 0.0329742, 0.1545282, -0.6144704, -0.1078982, - 0.8022408, 0.3321057, 0.0110873, -0.0000626, 0.0002263, - -0.0000021, -0.0003999, -0.0019498, 0.0209998, -0.0922260, - -0.1242668, -0.4311272, 0.2825314, 0.5211361, 0.4469071, - 0.1356698, 0.0003908, -0.0174771, 0.0175762, 0.1659283, - -0.0321859, -0.4146711, -0.2531795, 0.5088309, 0.2604848, - 0.4224946, 0.0412859, -0.0070211, 0.0024176, -0.0001127, - 0.0000644, -0.0177497, -0.0213434, -0.0998002, 0.3005211, - -0.0034551, -0.3615306, -0.6836458, 0.2962730, 1.0626495, - 0.1176349, 0.0008824, 0.0072349, -0.0073673, -0.0697793, - 0.0108675, 0.2127212, 0.1200659, -0.2482762, -0.5139857, - -0.4422349, -0.2974854, 1.5038237, 0.2473646, -0.0001749, - 0.0001399, -0.0017034, 0.0017715, 0.0165520, -0.0020934, - -0.0541342, -0.0300342, 0.0562245, 0.1660909, 0.1423706, - -0.0242428, -0.2301713, -0.3672162, 0.6462728, 0.4865533}, + -0.0173275, 0.0271937, -0.0177497, -0.0215550, 0.0329742, + -0.0213434, -0.1185046, 0.1545282, -0.0998002, 0.9550080, + -0.6144704, 0.3005211, 0.2245251, -0.1078982, -0.0034551, + 0.0034041, 0.8022408, -0.3615306, -0.0000009, 0.3321057, + -0.6836458, -0.0006380, 0.0110873, 0.2962730, 0.0003332, + -0.0000626, 1.0626495, -0.0001008, 0.0002263, 0.1176349, + 0.0000051, -0.0000021, 0.0008824}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -3475,31 +2245,11 @@ static const std::map k99l_neutral{ 2.417483, 1.559278, 0.727812}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - -0.0262527, 0.0278638, 0.9722572, -0.0354335, -0.0376474, - 0.1006402, -0.0040385, -0.0009005, 0.0081164, -0.0000454, - 0.0000091, 0.0000032, -0.0000011, 0.0000007, -0.0173275, - -0.0215550, -0.1185046, 0.9550080, 0.2245251, 0.0034041, - -0.0000009, -0.0006380, 0.0003332, -0.0001008, 0.0000051, - 0.0009064, 0.0043120, -0.0232941, 0.1977432, 0.5717083, - 0.2456392, 0.0604243, 0.0036183, -0.0005902, 0.0001645, - -0.0000215, 0.0399346, -0.0388316, -0.3803997, 0.0964796, - 0.4438033, 0.4577397, -0.0861852, -0.0250434, 0.2000684, - -0.0022550, 0.0013520, -0.0004150, 0.0000415, -0.0000243, - 0.0271937, 0.0329742, 0.1545282, -0.6144704, -0.1078982, - 0.8022408, 0.3321057, 0.0110873, -0.0000626, 0.0002263, - -0.0000021, -0.0003999, -0.0019498, 0.0209998, -0.0922260, - -0.1242668, -0.4311272, 0.2825314, 0.5211361, 0.4469071, - 0.1356698, 0.0003908, -0.0174771, 0.0175762, 0.1659283, - -0.0321859, -0.4146711, -0.2531795, 0.5088309, 0.2604848, - 0.4224946, 0.0412859, -0.0070211, 0.0024176, -0.0001127, - 0.0000644, -0.0177497, -0.0213434, -0.0998002, 0.3005211, - -0.0034551, -0.3615306, -0.6836458, 0.2962730, 1.0626495, - 0.1176349, 0.0008824, 0.0072349, -0.0073673, -0.0697793, - 0.0108675, 0.2127212, 0.1200659, -0.2482762, -0.5139857, - -0.4422349, -0.2974854, 1.5038237, 0.2473646, -0.0001749, - 0.0001399, -0.0017034, 0.0017715, 0.0165520, -0.0020934, - -0.0541342, -0.0300342, 0.0562245, 0.1660909, 0.1423706, - -0.0242428, -0.2301713, -0.3672162, 0.6462728, 0.4865533}, + 0.0009064, -0.0003999, 0.0043120, -0.0019498, -0.0232941, + 0.0209998, 0.1977432, -0.0922260, 0.5717083, -0.1242668, + 0.2456392, -0.4311272, 0.0604243, 0.2825314, 0.0036183, + 0.5211361, -0.0005902, 0.4469071, 0.0001645, 0.1356698, + -0.0000215, 0.0003908}, std::vector{5, 5}, std::vector{5, 5})})}, {49, SlaterTypeAtom( @@ -3519,35 +2269,20 @@ static const std::map k99l_neutral{ 0.959206, 0.628144}, std::vector{1, 3, 1, 4, 3, 2, 2, 4, 4, 2, 2, 2, 2, 2}, std::vector{ - -0.0142157, 0.0175006, 0.9859097, -0.0178604, -0.0139916, - 0.0471222, 0.0004136, 0.0002230, -0.0001413, 0.0000827, - -0.0001140, 0.0000897, -0.0000197, 0.0000058, 0.0173853, - 0.0210311, 0.1171843, -0.9663332, -0.2129668, 0.0028118, - -0.0098008, -0.0171060, 0.0347689, 0.0112176, -0.0230396, - 0.0000491, -0.0000274, 0.0007438, 0.0040391, -0.0598389, - 0.2042584, 0.5030443, 0.3587071, 0.0474870, 0.0001790, - 0.0003136, -0.0000944, 0.0000070, 0.0546513, -0.0480712, - -0.4174548, 0.1080631, 0.1899635, 0.5140674, 0.3007600, - 0.0030729, -0.0004854, -0.0001266, -0.0000454, 0.0000453, - -0.0000123, 0.0000039, -0.0306241, -0.0359791, -0.1678469, - 0.6518362, 0.1035377, -0.8037595, -0.1741340, 0.3782962, - -0.8592254, -0.3153626, 0.6354652, -0.0002946, 0.0001312, - -0.0003637, -0.0020226, 0.0428431, -0.1058276, -0.1202876, - -0.3285544, 0.1665113, 0.5253817, 0.4479958, 0.1029379, - 0.0003100, -0.0233526, 0.0211407, 0.1816464, -0.0285980, - -0.5747991, -0.7205153, 0.8087809, 0.7432703, 0.3022462, - 0.0107650, -0.0045254, 0.0030485, -0.0005282, 0.0001411, - -0.0202965, -0.0236607, -0.1100237, 0.3308470, 0.0000548, - -0.2157447, -0.6283409, 0.4313917, 0.0293450, -0.5834057, - 1.3763632, 0.0010460, -0.0001678, 0.0092950, -0.0085762, - -0.0764116, 0.0043357, 0.4100931, 0.5401772, -0.8291304, - -0.5467518, -0.6065028, 1.5446567, 0.0499097, -0.0151329, - 0.0011629, -0.0002013, 0.0044821, 0.0052172, 0.0242693, - -0.0691407, 0.0035886, 0.0363128, 0.1606011, -0.0621297, - -0.1555203, -0.0742979, -0.1743228, 0.5626616, 0.5436137, - -0.0025125, 0.0022335, 0.0206063, -0.0019926, -0.1127555, - -0.1542355, 0.2421598, 0.1661975, 0.1970415, -0.4929401, - -0.6818490, 0.6092617, 0.9732952, 0.0233062}, + -0.0142157, 0.0546513, -0.0233526, 0.0092950, -0.0025125, + 0.0175006, -0.0480712, 0.0211407, -0.0085762, 0.0022335, + 0.9859097, -0.4174548, 0.1816464, -0.0764116, 0.0206063, + -0.0178604, 0.1080631, -0.0285980, 0.0043357, -0.0019926, + -0.0139916, 0.1899635, -0.5747991, 0.4100931, -0.1127555, + 0.0471222, 0.5140674, -0.7205153, 0.5401772, -0.1542355, + 0.0004136, 0.3007600, 0.8087809, -0.8291304, 0.2421598, + 0.0002230, 0.0030729, 0.7432703, -0.5467518, 0.1661975, + -0.0001413, -0.0004854, 0.3022462, -0.6065028, 0.1970415, + 0.0000827, -0.0001266, 0.0107650, 1.5446567, -0.4929401, + -0.0001140, -0.0000454, -0.0045254, 0.0499097, -0.6818490, + 0.0000897, 0.0000453, 0.0030485, -0.0151329, 0.6092617, + -0.0000197, -0.0000123, -0.0005282, 0.0011629, 0.9732952, + 0.0000058, 0.0000039, 0.0001411, -0.0002013, 0.0233062}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -3558,35 +2293,17 @@ static const std::map k99l_neutral{ 0.628144}, std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 3, 2, 2, 2}, std::vector{ - -0.0142157, 0.0175006, 0.9859097, -0.0178604, -0.0139916, - 0.0471222, 0.0004136, 0.0002230, -0.0001413, 0.0000827, - -0.0001140, 0.0000897, -0.0000197, 0.0000058, 0.0173853, - 0.0210311, 0.1171843, -0.9663332, -0.2129668, 0.0028118, - -0.0098008, -0.0171060, 0.0347689, 0.0112176, -0.0230396, - 0.0000491, -0.0000274, 0.0007438, 0.0040391, -0.0598389, - 0.2042584, 0.5030443, 0.3587071, 0.0474870, 0.0001790, - 0.0003136, -0.0000944, 0.0000070, 0.0546513, -0.0480712, - -0.4174548, 0.1080631, 0.1899635, 0.5140674, 0.3007600, - 0.0030729, -0.0004854, -0.0001266, -0.0000454, 0.0000453, - -0.0000123, 0.0000039, -0.0306241, -0.0359791, -0.1678469, - 0.6518362, 0.1035377, -0.8037595, -0.1741340, 0.3782962, - -0.8592254, -0.3153626, 0.6354652, -0.0002946, 0.0001312, - -0.0003637, -0.0020226, 0.0428431, -0.1058276, -0.1202876, - -0.3285544, 0.1665113, 0.5253817, 0.4479958, 0.1029379, - 0.0003100, -0.0233526, 0.0211407, 0.1816464, -0.0285980, - -0.5747991, -0.7205153, 0.8087809, 0.7432703, 0.3022462, - 0.0107650, -0.0045254, 0.0030485, -0.0005282, 0.0001411, - -0.0202965, -0.0236607, -0.1100237, 0.3308470, 0.0000548, - -0.2157447, -0.6283409, 0.4313917, 0.0293450, -0.5834057, - 1.3763632, 0.0010460, -0.0001678, 0.0092950, -0.0085762, - -0.0764116, 0.0043357, 0.4100931, 0.5401772, -0.8291304, - -0.5467518, -0.6065028, 1.5446567, 0.0499097, -0.0151329, - 0.0011629, -0.0002013, 0.0044821, 0.0052172, 0.0242693, - -0.0691407, 0.0035886, 0.0363128, 0.1606011, -0.0621297, - -0.1555203, -0.0742979, -0.1743228, 0.5626616, 0.5436137, - -0.0025125, 0.0022335, 0.0206063, -0.0019926, -0.1127555, - -0.1542355, 0.2421598, 0.1661975, 0.1970415, -0.4929401, - -0.6818490, 0.6092617, 0.9732952, 0.0233062}, + 0.0173853, -0.0306241, -0.0202965, 0.0044821, 0.0210311, + -0.0359791, -0.0236607, 0.0052172, 0.1171843, -0.1678469, + -0.1100237, 0.0242693, -0.9663332, 0.6518362, 0.3308470, + -0.0691407, -0.2129668, 0.1035377, 0.0000548, 0.0035886, + 0.0028118, -0.8037595, -0.2157447, 0.0363128, -0.0098008, + -0.1741340, -0.6283409, 0.1606011, -0.0171060, 0.3782962, + 0.4313917, -0.0621297, 0.0347689, -0.8592254, 0.0293450, + -0.1555203, 0.0112176, -0.3153626, -0.5834057, -0.0742979, + -0.0230396, 0.6354652, 1.3763632, -0.1743228, 0.0000491, + -0.0002946, 0.0010460, 0.5626616, -0.0000274, 0.0001312, + -0.0001678, 0.5436137}, std::vector{3, 3, 3, 1}, std::vector{3, 3, 3, 0}), SlaterTypeAtomicShell( 2, @@ -3595,35 +2312,11 @@ static const std::map k99l_neutral{ 2.589850, 1.716691, 0.628144}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - -0.0142157, 0.0175006, 0.9859097, -0.0178604, -0.0139916, - 0.0471222, 0.0004136, 0.0002230, -0.0001413, 0.0000827, - -0.0001140, 0.0000897, -0.0000197, 0.0000058, 0.0173853, - 0.0210311, 0.1171843, -0.9663332, -0.2129668, 0.0028118, - -0.0098008, -0.0171060, 0.0347689, 0.0112176, -0.0230396, - 0.0000491, -0.0000274, 0.0007438, 0.0040391, -0.0598389, - 0.2042584, 0.5030443, 0.3587071, 0.0474870, 0.0001790, - 0.0003136, -0.0000944, 0.0000070, 0.0546513, -0.0480712, - -0.4174548, 0.1080631, 0.1899635, 0.5140674, 0.3007600, - 0.0030729, -0.0004854, -0.0001266, -0.0000454, 0.0000453, - -0.0000123, 0.0000039, -0.0306241, -0.0359791, -0.1678469, - 0.6518362, 0.1035377, -0.8037595, -0.1741340, 0.3782962, - -0.8592254, -0.3153626, 0.6354652, -0.0002946, 0.0001312, - -0.0003637, -0.0020226, 0.0428431, -0.1058276, -0.1202876, - -0.3285544, 0.1665113, 0.5253817, 0.4479958, 0.1029379, - 0.0003100, -0.0233526, 0.0211407, 0.1816464, -0.0285980, - -0.5747991, -0.7205153, 0.8087809, 0.7432703, 0.3022462, - 0.0107650, -0.0045254, 0.0030485, -0.0005282, 0.0001411, - -0.0202965, -0.0236607, -0.1100237, 0.3308470, 0.0000548, - -0.2157447, -0.6283409, 0.4313917, 0.0293450, -0.5834057, - 1.3763632, 0.0010460, -0.0001678, 0.0092950, -0.0085762, - -0.0764116, 0.0043357, 0.4100931, 0.5401772, -0.8291304, - -0.5467518, -0.6065028, 1.5446567, 0.0499097, -0.0151329, - 0.0011629, -0.0002013, 0.0044821, 0.0052172, 0.0242693, - -0.0691407, 0.0035886, 0.0363128, 0.1606011, -0.0621297, - -0.1555203, -0.0742979, -0.1743228, 0.5626616, 0.5436137, - -0.0025125, 0.0022335, 0.0206063, -0.0019926, -0.1127555, - -0.1542355, 0.2421598, 0.1661975, 0.1970415, -0.4929401, - -0.6818490, 0.6092617, 0.9732952, 0.0233062}, + 0.0007438, -0.0003637, 0.0040391, -0.0020226, -0.0598389, + 0.0428431, 0.2042584, -0.1058276, 0.5030443, -0.1202876, + 0.3587071, -0.3285544, 0.0474870, 0.1665113, 0.0001790, + 0.5253817, 0.0003136, 0.4479958, -0.0000944, 0.1029379, + 0.0000070, 0.0003100}, std::vector{5, 5}, std::vector{5, 5})})}, {50, SlaterTypeAtom( @@ -3643,35 +2336,20 @@ static const std::map k99l_neutral{ 1.078565, 0.728067}, std::vector{1, 3, 1, 4, 3, 2, 2, 4, 4, 2, 2, 2, 2, 2}, std::vector{ - -0.0144977, 0.0174734, 0.9862892, -0.0179256, -0.0137471, - 0.0471833, 0.0000230, 0.0002655, -0.0001719, 0.0001192, - -0.0001507, 0.0001101, -0.0000283, 0.0000083, 0.0161149, - 0.0188180, 0.1066856, -0.9448192, -0.2201772, -0.0014636, - -0.0026237, -0.0051379, 0.0069814, -0.0003514, -0.0000026, - 0.0000494, -0.0000249, 0.0007571, 0.0039293, -0.0494597, - 0.1996605, 0.5218006, 0.2844154, 0.0938120, 0.0024575, - -0.0001862, 0.0000049, -0.0000019, 0.0553118, -0.0481743, - -0.4189688, 0.1106680, 0.1716616, 0.4931897, 0.3362926, - 0.0034871, -0.0006488, -0.0000670, -0.0001212, 0.0001008, - -0.0000276, 0.0000085, 0.0277049, 0.0314146, 0.1484704, - -0.6168577, -0.1127965, 0.7761142, 0.2995494, -0.1569917, - 0.2401865, -0.0343728, 0.0118788, -0.0006735, 0.0002595, - -0.0003966, -0.0021240, 0.0412734, -0.1112105, -0.1074823, - -0.3901734, 0.1673586, 0.5215272, 0.4827935, 0.1040839, - 0.0004031, -0.0237180, 0.0212480, 0.1830855, -0.0298278, - -0.6055901, -0.8110250, 0.9229662, 0.7575007, 0.2915521, - 0.0106519, -0.0038822, 0.0022045, -0.0004316, 0.0001092, - -0.0192541, -0.0216506, -0.1019300, 0.3168417, -0.0001023, - -0.2749161, -0.7029132, 0.1829855, 1.0783529, 0.1739445, - -0.0369183, 0.0027850, -0.0007700, 0.0095810, -0.0087058, - -0.0780882, 0.0053864, 0.4433990, 0.6352886, -0.9542441, - -0.5789994, -0.6151320, 1.5908849, 0.0157757, 0.0041426, - -0.0008121, 0.0002816, 0.0051882, 0.0058165, 0.0274402, - -0.0789461, 0.0056554, 0.0595664, 0.2133200, 0.0530090, - -0.3399077, -0.3851452, 0.0776064, 0.7346774, 0.4209948, - -0.0028319, 0.0024527, 0.0228900, -0.0029306, -0.1291051, - -0.1933617, 0.2946869, 0.1922979, 0.2150205, -0.5092645, - -0.7607948, 0.6259933, 0.9907551, 0.0244081}, + -0.0144977, 0.0553118, -0.0237180, 0.0095810, -0.0028319, + 0.0174734, -0.0481743, 0.0212480, -0.0087058, 0.0024527, + 0.9862892, -0.4189688, 0.1830855, -0.0780882, 0.0228900, + -0.0179256, 0.1106680, -0.0298278, 0.0053864, -0.0029306, + -0.0137471, 0.1716616, -0.6055901, 0.4433990, -0.1291051, + 0.0471833, 0.4931897, -0.8110250, 0.6352886, -0.1933617, + 0.0000230, 0.3362926, 0.9229662, -0.9542441, 0.2946869, + 0.0002655, 0.0034871, 0.7575007, -0.5789994, 0.1922979, + -0.0001719, -0.0006488, 0.2915521, -0.6151320, 0.2150205, + 0.0001192, -0.0000670, 0.0106519, 1.5908849, -0.5092645, + -0.0001507, -0.0001212, -0.0038822, 0.0157757, -0.7607948, + 0.0001101, 0.0001008, 0.0022045, 0.0041426, 0.6259933, + -0.0000283, -0.0000276, -0.0004316, -0.0008121, 0.9907551, + 0.0000083, 0.0000085, 0.0001092, 0.0002816, 0.0244081}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -3682,35 +2360,17 @@ static const std::map k99l_neutral{ 0.728067}, std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2}, std::vector{ - -0.0144977, 0.0174734, 0.9862892, -0.0179256, -0.0137471, - 0.0471833, 0.0000230, 0.0002655, -0.0001719, 0.0001192, - -0.0001507, 0.0001101, -0.0000283, 0.0000083, 0.0161149, - 0.0188180, 0.1066856, -0.9448192, -0.2201772, -0.0014636, - -0.0026237, -0.0051379, 0.0069814, -0.0003514, -0.0000026, - 0.0000494, -0.0000249, 0.0007571, 0.0039293, -0.0494597, - 0.1996605, 0.5218006, 0.2844154, 0.0938120, 0.0024575, - -0.0001862, 0.0000049, -0.0000019, 0.0553118, -0.0481743, - -0.4189688, 0.1106680, 0.1716616, 0.4931897, 0.3362926, - 0.0034871, -0.0006488, -0.0000670, -0.0001212, 0.0001008, - -0.0000276, 0.0000085, 0.0277049, 0.0314146, 0.1484704, - -0.6168577, -0.1127965, 0.7761142, 0.2995494, -0.1569917, - 0.2401865, -0.0343728, 0.0118788, -0.0006735, 0.0002595, - -0.0003966, -0.0021240, 0.0412734, -0.1112105, -0.1074823, - -0.3901734, 0.1673586, 0.5215272, 0.4827935, 0.1040839, - 0.0004031, -0.0237180, 0.0212480, 0.1830855, -0.0298278, - -0.6055901, -0.8110250, 0.9229662, 0.7575007, 0.2915521, - 0.0106519, -0.0038822, 0.0022045, -0.0004316, 0.0001092, - -0.0192541, -0.0216506, -0.1019300, 0.3168417, -0.0001023, - -0.2749161, -0.7029132, 0.1829855, 1.0783529, 0.1739445, - -0.0369183, 0.0027850, -0.0007700, 0.0095810, -0.0087058, - -0.0780882, 0.0053864, 0.4433990, 0.6352886, -0.9542441, - -0.5789994, -0.6151320, 1.5908849, 0.0157757, 0.0041426, - -0.0008121, 0.0002816, 0.0051882, 0.0058165, 0.0274402, - -0.0789461, 0.0056554, 0.0595664, 0.2133200, 0.0530090, - -0.3399077, -0.3851452, 0.0776064, 0.7346774, 0.4209948, - -0.0028319, 0.0024527, 0.0228900, -0.0029306, -0.1291051, - -0.1933617, 0.2946869, 0.1922979, 0.2150205, -0.5092645, - -0.7607948, 0.6259933, 0.9907551, 0.0244081}, + 0.0161149, 0.0277049, -0.0192541, 0.0051882, 0.0188180, + 0.0314146, -0.0216506, 0.0058165, 0.1066856, 0.1484704, + -0.1019300, 0.0274402, -0.9448192, -0.6168577, 0.3168417, + -0.0789461, -0.2201772, -0.1127965, -0.0001023, 0.0056554, + -0.0014636, 0.7761142, -0.2749161, 0.0595664, -0.0026237, + 0.2995494, -0.7029132, 0.2133200, -0.0051379, -0.1569917, + 0.1829855, 0.0530090, 0.0069814, 0.2401865, 1.0783529, + -0.3399077, -0.0003514, -0.0343728, 0.1739445, -0.3851452, + -0.0000026, 0.0118788, -0.0369183, 0.0776064, 0.0000494, + -0.0006735, 0.0027850, 0.7346774, -0.0000249, 0.0002595, + -0.0007700, 0.4209948}, std::vector{3, 3, 3, 2}, std::vector{3, 3, 3, 0}), SlaterTypeAtomicShell( 2, @@ -3719,35 +2379,11 @@ static const std::map k99l_neutral{ 2.880503, 1.913171, 0.728067}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - -0.0144977, 0.0174734, 0.9862892, -0.0179256, -0.0137471, - 0.0471833, 0.0000230, 0.0002655, -0.0001719, 0.0001192, - -0.0001507, 0.0001101, -0.0000283, 0.0000083, 0.0161149, - 0.0188180, 0.1066856, -0.9448192, -0.2201772, -0.0014636, - -0.0026237, -0.0051379, 0.0069814, -0.0003514, -0.0000026, - 0.0000494, -0.0000249, 0.0007571, 0.0039293, -0.0494597, - 0.1996605, 0.5218006, 0.2844154, 0.0938120, 0.0024575, - -0.0001862, 0.0000049, -0.0000019, 0.0553118, -0.0481743, - -0.4189688, 0.1106680, 0.1716616, 0.4931897, 0.3362926, - 0.0034871, -0.0006488, -0.0000670, -0.0001212, 0.0001008, - -0.0000276, 0.0000085, 0.0277049, 0.0314146, 0.1484704, - -0.6168577, -0.1127965, 0.7761142, 0.2995494, -0.1569917, - 0.2401865, -0.0343728, 0.0118788, -0.0006735, 0.0002595, - -0.0003966, -0.0021240, 0.0412734, -0.1112105, -0.1074823, - -0.3901734, 0.1673586, 0.5215272, 0.4827935, 0.1040839, - 0.0004031, -0.0237180, 0.0212480, 0.1830855, -0.0298278, - -0.6055901, -0.8110250, 0.9229662, 0.7575007, 0.2915521, - 0.0106519, -0.0038822, 0.0022045, -0.0004316, 0.0001092, - -0.0192541, -0.0216506, -0.1019300, 0.3168417, -0.0001023, - -0.2749161, -0.7029132, 0.1829855, 1.0783529, 0.1739445, - -0.0369183, 0.0027850, -0.0007700, 0.0095810, -0.0087058, - -0.0780882, 0.0053864, 0.4433990, 0.6352886, -0.9542441, - -0.5789994, -0.6151320, 1.5908849, 0.0157757, 0.0041426, - -0.0008121, 0.0002816, 0.0051882, 0.0058165, 0.0274402, - -0.0789461, 0.0056554, 0.0595664, 0.2133200, 0.0530090, - -0.3399077, -0.3851452, 0.0776064, 0.7346774, 0.4209948, - -0.0028319, 0.0024527, 0.0228900, -0.0029306, -0.1291051, - -0.1933617, 0.2946869, 0.1922979, 0.2150205, -0.5092645, - -0.7607948, 0.6259933, 0.9907551, 0.0244081}, + 0.0007571, -0.0003966, 0.0039293, -0.0021240, -0.0494597, + 0.0412734, 0.1996605, -0.1112105, 0.5218006, -0.1074823, + 0.2844154, -0.3901734, 0.0938120, 0.1673586, 0.0024575, + 0.5215272, -0.0001862, 0.4827935, 0.0000049, 0.1040839, + -0.0000019, 0.0004031}, std::vector{5, 5}, std::vector{5, 5})})}, {51, SlaterTypeAtom( @@ -3767,35 +2403,20 @@ static const std::map k99l_neutral{ 1.204949, 0.818182}, std::vector{1, 3, 1, 4, 3, 2, 2, 4, 4, 2, 3, 2, 2, 2}, std::vector{ - -0.0134638, 0.0165381, 0.9868225, -0.0172073, -0.0124990, - 0.0454536, -0.0010285, 0.0003053, -0.0002028, 0.0001734, - 0.0001234, -0.0001884, -0.0000311, 0.0000093, 0.0155816, - 0.0179260, 0.1020306, -0.9373856, -0.2221459, -0.0005588, - -0.0035681, -0.0058771, 0.0079479, -0.0003433, -0.0000411, - 0.0000746, -0.0000352, 0.0007560, 0.0037287, -0.0169674, - 0.1735366, 0.5423797, 0.1962367, 0.1532098, 0.0032512, - -0.0005976, 0.0000981, -0.0000118, -0.0566828, 0.0487504, - 0.4224765, -0.1137046, -0.1251989, -0.4273076, -0.4438770, - -0.0042354, 0.0009317, -0.0001021, -0.0001953, 0.0002811, - 0.0000509, -0.0000157, 0.0262122, 0.0293208, 0.1389143, - -0.6041394, -0.1217624, 0.7411645, 0.3190643, -0.1995954, - 0.3036116, -0.0416820, 0.0143907, -0.0010719, 0.0003834, - -0.0004604, -0.0023689, 0.0210008, -0.0976386, -0.0842374, - -0.4615684, 0.2037659, 0.5904422, 0.4506657, 0.0669669, - 0.0004180, 0.0243091, -0.0214849, -0.1852130, 0.0304473, - 0.6819661, 1.0660930, -1.2403659, -0.7713220, -0.2837013, - -0.0100942, -0.0014736, 0.0031291, 0.0001909, -0.0000390, - -0.0188221, -0.0208711, -0.0984827, 0.3167541, 0.0062173, - -0.2038949, -0.7393844, 0.3806189, 0.8480010, 0.1816011, - -0.0429905, 0.0036478, -0.0012729, 0.0098924, -0.0088482, - -0.0799153, 0.0054239, 0.5277022, 0.8994842, -1.2924573, - -0.6111574, -0.6259397, 1.6523122, 0.0205380, -0.0288217, - -0.0021243, 0.0006083, 0.0055849, 0.0061790, 0.0291815, - -0.0869754, 0.0044981, 0.0427736, 0.2494446, 0.0026424, - -0.2827206, -0.5316514, 0.1536505, 0.8387763, 0.3459677, - -0.0031373, 0.0026430, 0.0249416, -0.0037421, -0.1585936, - -0.2834488, 0.4094224, 0.2166477, 0.2298345, -0.5054422, - 0.4902574, -0.7170314, 1.0659010, 0.0307137}, + -0.0134638, -0.0566828, 0.0243091, 0.0098924, -0.0031373, + 0.0165381, 0.0487504, -0.0214849, -0.0088482, 0.0026430, + 0.9868225, 0.4224765, -0.1852130, -0.0799153, 0.0249416, + -0.0172073, -0.1137046, 0.0304473, 0.0054239, -0.0037421, + -0.0124990, -0.1251989, 0.6819661, 0.5277022, -0.1585936, + 0.0454536, -0.4273076, 1.0660930, 0.8994842, -0.2834488, + -0.0010285, -0.4438770, -1.2403659, -1.2924573, 0.4094224, + 0.0003053, -0.0042354, -0.7713220, -0.6111574, 0.2166477, + -0.0002028, 0.0009317, -0.2837013, -0.6259397, 0.2298345, + 0.0001734, -0.0001021, -0.0100942, 1.6523122, -0.5054422, + 0.0001234, -0.0001953, -0.0014736, 0.0205380, 0.4902574, + -0.0001884, 0.0002811, 0.0031291, -0.0288217, -0.7170314, + -0.0000311, 0.0000509, 0.0001909, -0.0021243, 1.0659010, + 0.0000093, -0.0000157, -0.0000390, 0.0006083, 0.0307137}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -3806,35 +2427,17 @@ static const std::map k99l_neutral{ 0.818182}, std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2}, std::vector{ - -0.0134638, 0.0165381, 0.9868225, -0.0172073, -0.0124990, - 0.0454536, -0.0010285, 0.0003053, -0.0002028, 0.0001734, - 0.0001234, -0.0001884, -0.0000311, 0.0000093, 0.0155816, - 0.0179260, 0.1020306, -0.9373856, -0.2221459, -0.0005588, - -0.0035681, -0.0058771, 0.0079479, -0.0003433, -0.0000411, - 0.0000746, -0.0000352, 0.0007560, 0.0037287, -0.0169674, - 0.1735366, 0.5423797, 0.1962367, 0.1532098, 0.0032512, - -0.0005976, 0.0000981, -0.0000118, -0.0566828, 0.0487504, - 0.4224765, -0.1137046, -0.1251989, -0.4273076, -0.4438770, - -0.0042354, 0.0009317, -0.0001021, -0.0001953, 0.0002811, - 0.0000509, -0.0000157, 0.0262122, 0.0293208, 0.1389143, - -0.6041394, -0.1217624, 0.7411645, 0.3190643, -0.1995954, - 0.3036116, -0.0416820, 0.0143907, -0.0010719, 0.0003834, - -0.0004604, -0.0023689, 0.0210008, -0.0976386, -0.0842374, - -0.4615684, 0.2037659, 0.5904422, 0.4506657, 0.0669669, - 0.0004180, 0.0243091, -0.0214849, -0.1852130, 0.0304473, - 0.6819661, 1.0660930, -1.2403659, -0.7713220, -0.2837013, - -0.0100942, -0.0014736, 0.0031291, 0.0001909, -0.0000390, - -0.0188221, -0.0208711, -0.0984827, 0.3167541, 0.0062173, - -0.2038949, -0.7393844, 0.3806189, 0.8480010, 0.1816011, - -0.0429905, 0.0036478, -0.0012729, 0.0098924, -0.0088482, - -0.0799153, 0.0054239, 0.5277022, 0.8994842, -1.2924573, - -0.6111574, -0.6259397, 1.6523122, 0.0205380, -0.0288217, - -0.0021243, 0.0006083, 0.0055849, 0.0061790, 0.0291815, - -0.0869754, 0.0044981, 0.0427736, 0.2494446, 0.0026424, - -0.2827206, -0.5316514, 0.1536505, 0.8387763, 0.3459677, - -0.0031373, 0.0026430, 0.0249416, -0.0037421, -0.1585936, - -0.2834488, 0.4094224, 0.2166477, 0.2298345, -0.5054422, - 0.4902574, -0.7170314, 1.0659010, 0.0307137}, + 0.0155816, 0.0262122, -0.0188221, 0.0055849, 0.0179260, + 0.0293208, -0.0208711, 0.0061790, 0.1020306, 0.1389143, + -0.0984827, 0.0291815, -0.9373856, -0.6041394, 0.3167541, + -0.0869754, -0.2221459, -0.1217624, 0.0062173, 0.0044981, + -0.0005588, 0.7411645, -0.2038949, 0.0427736, -0.0035681, + 0.3190643, -0.7393844, 0.2494446, -0.0058771, -0.1995954, + 0.3806189, 0.0026424, 0.0079479, 0.3036116, 0.8480010, + -0.2827206, -0.0003433, -0.0416820, 0.1816011, -0.5316514, + -0.0000411, 0.0143907, -0.0429905, 0.1536505, 0.0000746, + -0.0010719, 0.0036478, 0.8387763, -0.0000352, 0.0003834, + -0.0012729, 0.3459677}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 0}), SlaterTypeAtomicShell( 2, @@ -3843,35 +2446,11 @@ static const std::map k99l_neutral{ 2.960090, 1.974195, 0.818182}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - -0.0134638, 0.0165381, 0.9868225, -0.0172073, -0.0124990, - 0.0454536, -0.0010285, 0.0003053, -0.0002028, 0.0001734, - 0.0001234, -0.0001884, -0.0000311, 0.0000093, 0.0155816, - 0.0179260, 0.1020306, -0.9373856, -0.2221459, -0.0005588, - -0.0035681, -0.0058771, 0.0079479, -0.0003433, -0.0000411, - 0.0000746, -0.0000352, 0.0007560, 0.0037287, -0.0169674, - 0.1735366, 0.5423797, 0.1962367, 0.1532098, 0.0032512, - -0.0005976, 0.0000981, -0.0000118, -0.0566828, 0.0487504, - 0.4224765, -0.1137046, -0.1251989, -0.4273076, -0.4438770, - -0.0042354, 0.0009317, -0.0001021, -0.0001953, 0.0002811, - 0.0000509, -0.0000157, 0.0262122, 0.0293208, 0.1389143, - -0.6041394, -0.1217624, 0.7411645, 0.3190643, -0.1995954, - 0.3036116, -0.0416820, 0.0143907, -0.0010719, 0.0003834, - -0.0004604, -0.0023689, 0.0210008, -0.0976386, -0.0842374, - -0.4615684, 0.2037659, 0.5904422, 0.4506657, 0.0669669, - 0.0004180, 0.0243091, -0.0214849, -0.1852130, 0.0304473, - 0.6819661, 1.0660930, -1.2403659, -0.7713220, -0.2837013, - -0.0100942, -0.0014736, 0.0031291, 0.0001909, -0.0000390, - -0.0188221, -0.0208711, -0.0984827, 0.3167541, 0.0062173, - -0.2038949, -0.7393844, 0.3806189, 0.8480010, 0.1816011, - -0.0429905, 0.0036478, -0.0012729, 0.0098924, -0.0088482, - -0.0799153, 0.0054239, 0.5277022, 0.8994842, -1.2924573, - -0.6111574, -0.6259397, 1.6523122, 0.0205380, -0.0288217, - -0.0021243, 0.0006083, 0.0055849, 0.0061790, 0.0291815, - -0.0869754, 0.0044981, 0.0427736, 0.2494446, 0.0026424, - -0.2827206, -0.5316514, 0.1536505, 0.8387763, 0.3459677, - -0.0031373, 0.0026430, 0.0249416, -0.0037421, -0.1585936, - -0.2834488, 0.4094224, 0.2166477, 0.2298345, -0.5054422, - 0.4902574, -0.7170314, 1.0659010, 0.0307137}, + 0.0007560, -0.0004604, 0.0037287, -0.0023689, -0.0169674, + 0.0210008, 0.1735366, -0.0976386, 0.5423797, -0.0842374, + 0.1962367, -0.4615684, 0.1532098, 0.2037659, 0.0032512, + 0.5904422, -0.0005976, 0.4506657, 0.0000981, 0.0669669, + -0.0000118, 0.0004180}, std::vector{5, 5}, std::vector{5, 5})})}, {52, SlaterTypeAtom( @@ -3891,35 +2470,20 @@ static const std::map k99l_neutral{ 1.341043, 0.848330}, std::vector{1, 3, 1, 4, 4, 3, 2, 4, 4, 2, 3, 2, 2, 2}, std::vector{ - 0.0151999, -0.0182834, -0.9843584, 0.0214103, 0.0028794, - 0.0440502, -0.0826967, 0.0000206, 0.0001031, -0.0001653, - -0.0002593, 0.0003416, 0.0000063, -0.0000035, 0.0144891, - 0.0160548, 0.0931224, -0.9171997, -0.2316537, -0.0008947, - -0.0035780, -0.0056813, 0.0078514, -0.0003409, -0.0001520, - 0.0001445, -0.0000597, 0.0007132, 0.0034987, -0.0180595, - 0.1743763, 0.5675455, 0.1497072, 0.1740867, 0.0027133, - -0.0004911, 0.0000534, -0.0000092, -0.0498725, 0.0468219, - 0.4110387, -0.1153153, 0.0617102, 0.0052970, -1.0339644, - -0.0041994, 0.0010196, -0.0002770, -0.0006896, 0.0008877, - 0.0000223, -0.0000109, 0.0230789, 0.0249203, 0.1205088, - -0.5733180, -0.1379155, 0.7025233, 0.3468900, -0.2234750, - 0.3492052, -0.0398439, 0.0035158, -0.0019367, 0.0006263, - -0.0004389, -0.0022355, 0.0228285, -0.1021000, -0.0839308, - -0.5117118, 0.2449969, 0.6583887, 0.4093601, 0.0350382, - 0.0001836, 0.0216044, -0.0208689, -0.1813028, 0.0332073, - -0.2361289, 0.2336746, 0.4473546, -0.7750755, -0.2957747, - -0.0117599, -0.0060266, 0.0091395, -0.0003707, 0.0000523, - -0.0170852, -0.0182751, -0.0880124, 0.3037345, 0.0182506, - -0.1358468, -0.7774381, 0.5680195, 0.5397718, 0.2374484, - -0.0016545, 0.0031985, -0.0007358, 0.0088323, -0.0087541, - -0.0791650, 0.0051485, -0.2021387, 0.1344749, 0.1497841, - -0.6218167, -0.6458092, 1.7987180, 0.2953830, -0.4314743, - 0.0156985, -0.0013446, 0.0053763, 0.0057448, 0.0276365, - -0.0884720, 0.0010960, 0.0235501, 0.2815596, -0.0382135, - -0.1099874, -0.6280083, 0.2602240, 0.7459288, 0.2649131, - -0.0029369, 0.0027536, 0.0259641, -0.0036209, 0.0654362, - -0.0356080, -0.0473504, 0.2314581, 0.2493878, -0.5171862, - 1.0492647, -1.4033196, 1.2109880, 0.0337903}, + 0.0151999, -0.0498725, 0.0216044, 0.0088323, -0.0029369, + -0.0182834, 0.0468219, -0.0208689, -0.0087541, 0.0027536, + -0.9843584, 0.4110387, -0.1813028, -0.0791650, 0.0259641, + 0.0214103, -0.1153153, 0.0332073, 0.0051485, -0.0036209, + 0.0028794, 0.0617102, -0.2361289, -0.2021387, 0.0654362, + 0.0440502, 0.0052970, 0.2336746, 0.1344749, -0.0356080, + -0.0826967, -1.0339644, 0.4473546, 0.1497841, -0.0473504, + 0.0000206, -0.0041994, -0.7750755, -0.6218167, 0.2314581, + 0.0001031, 0.0010196, -0.2957747, -0.6458092, 0.2493878, + -0.0001653, -0.0002770, -0.0117599, 1.7987180, -0.5171862, + -0.0002593, -0.0006896, -0.0060266, 0.2953830, 1.0492647, + 0.0003416, 0.0008877, 0.0091395, -0.4314743, -1.4033196, + 0.0000063, 0.0000223, -0.0003707, 0.0156985, 1.2109880, + -0.0000035, -0.0000109, 0.0000523, -0.0013446, 0.0337903}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -3930,35 +2494,17 @@ static const std::map k99l_neutral{ 0.848330}, std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 2, 2, 2}, std::vector{ - 0.0151999, -0.0182834, -0.9843584, 0.0214103, 0.0028794, - 0.0440502, -0.0826967, 0.0000206, 0.0001031, -0.0001653, - -0.0002593, 0.0003416, 0.0000063, -0.0000035, 0.0144891, - 0.0160548, 0.0931224, -0.9171997, -0.2316537, -0.0008947, - -0.0035780, -0.0056813, 0.0078514, -0.0003409, -0.0001520, - 0.0001445, -0.0000597, 0.0007132, 0.0034987, -0.0180595, - 0.1743763, 0.5675455, 0.1497072, 0.1740867, 0.0027133, - -0.0004911, 0.0000534, -0.0000092, -0.0498725, 0.0468219, - 0.4110387, -0.1153153, 0.0617102, 0.0052970, -1.0339644, - -0.0041994, 0.0010196, -0.0002770, -0.0006896, 0.0008877, - 0.0000223, -0.0000109, 0.0230789, 0.0249203, 0.1205088, - -0.5733180, -0.1379155, 0.7025233, 0.3468900, -0.2234750, - 0.3492052, -0.0398439, 0.0035158, -0.0019367, 0.0006263, - -0.0004389, -0.0022355, 0.0228285, -0.1021000, -0.0839308, - -0.5117118, 0.2449969, 0.6583887, 0.4093601, 0.0350382, - 0.0001836, 0.0216044, -0.0208689, -0.1813028, 0.0332073, - -0.2361289, 0.2336746, 0.4473546, -0.7750755, -0.2957747, - -0.0117599, -0.0060266, 0.0091395, -0.0003707, 0.0000523, - -0.0170852, -0.0182751, -0.0880124, 0.3037345, 0.0182506, - -0.1358468, -0.7774381, 0.5680195, 0.5397718, 0.2374484, - -0.0016545, 0.0031985, -0.0007358, 0.0088323, -0.0087541, - -0.0791650, 0.0051485, -0.2021387, 0.1344749, 0.1497841, - -0.6218167, -0.6458092, 1.7987180, 0.2953830, -0.4314743, - 0.0156985, -0.0013446, 0.0053763, 0.0057448, 0.0276365, - -0.0884720, 0.0010960, 0.0235501, 0.2815596, -0.0382135, - -0.1099874, -0.6280083, 0.2602240, 0.7459288, 0.2649131, - -0.0029369, 0.0027536, 0.0259641, -0.0036209, 0.0654362, - -0.0356080, -0.0473504, 0.2314581, 0.2493878, -0.5171862, - 1.0492647, -1.4033196, 1.2109880, 0.0337903}, + 0.0144891, 0.0230789, -0.0170852, 0.0053763, 0.0160548, + 0.0249203, -0.0182751, 0.0057448, 0.0931224, 0.1205088, + -0.0880124, 0.0276365, -0.9171997, -0.5733180, 0.3037345, + -0.0884720, -0.2316537, -0.1379155, 0.0182506, 0.0010960, + -0.0008947, 0.7025233, -0.1358468, 0.0235501, -0.0035780, + 0.3468900, -0.7774381, 0.2815596, -0.0056813, -0.2234750, + 0.5680195, -0.0382135, 0.0078514, 0.3492052, 0.5397718, + -0.1099874, -0.0003409, -0.0398439, 0.2374484, -0.6280083, + -0.0001520, 0.0035158, -0.0016545, 0.2602240, 0.0001445, + -0.0019367, 0.0031985, 0.7459288, -0.0000597, 0.0006263, + -0.0007358, 0.2649131}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 1}), SlaterTypeAtomicShell( 2, @@ -3967,35 +2513,11 @@ static const std::map k99l_neutral{ 3.020391, 1.937052, 0.848330}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0151999, -0.0182834, -0.9843584, 0.0214103, 0.0028794, - 0.0440502, -0.0826967, 0.0000206, 0.0001031, -0.0001653, - -0.0002593, 0.0003416, 0.0000063, -0.0000035, 0.0144891, - 0.0160548, 0.0931224, -0.9171997, -0.2316537, -0.0008947, - -0.0035780, -0.0056813, 0.0078514, -0.0003409, -0.0001520, - 0.0001445, -0.0000597, 0.0007132, 0.0034987, -0.0180595, - 0.1743763, 0.5675455, 0.1497072, 0.1740867, 0.0027133, - -0.0004911, 0.0000534, -0.0000092, -0.0498725, 0.0468219, - 0.4110387, -0.1153153, 0.0617102, 0.0052970, -1.0339644, - -0.0041994, 0.0010196, -0.0002770, -0.0006896, 0.0008877, - 0.0000223, -0.0000109, 0.0230789, 0.0249203, 0.1205088, - -0.5733180, -0.1379155, 0.7025233, 0.3468900, -0.2234750, - 0.3492052, -0.0398439, 0.0035158, -0.0019367, 0.0006263, - -0.0004389, -0.0022355, 0.0228285, -0.1021000, -0.0839308, - -0.5117118, 0.2449969, 0.6583887, 0.4093601, 0.0350382, - 0.0001836, 0.0216044, -0.0208689, -0.1813028, 0.0332073, - -0.2361289, 0.2336746, 0.4473546, -0.7750755, -0.2957747, - -0.0117599, -0.0060266, 0.0091395, -0.0003707, 0.0000523, - -0.0170852, -0.0182751, -0.0880124, 0.3037345, 0.0182506, - -0.1358468, -0.7774381, 0.5680195, 0.5397718, 0.2374484, - -0.0016545, 0.0031985, -0.0007358, 0.0088323, -0.0087541, - -0.0791650, 0.0051485, -0.2021387, 0.1344749, 0.1497841, - -0.6218167, -0.6458092, 1.7987180, 0.2953830, -0.4314743, - 0.0156985, -0.0013446, 0.0053763, 0.0057448, 0.0276365, - -0.0884720, 0.0010960, 0.0235501, 0.2815596, -0.0382135, - -0.1099874, -0.6280083, 0.2602240, 0.7459288, 0.2649131, - -0.0029369, 0.0027536, 0.0259641, -0.0036209, 0.0654362, - -0.0356080, -0.0473504, 0.2314581, 0.2493878, -0.5171862, - 1.0492647, -1.4033196, 1.2109880, 0.0337903}, + 0.0007132, -0.0004389, 0.0034987, -0.0022355, -0.0180595, + 0.0228285, 0.1743763, -0.1021000, 0.5675455, -0.0839308, + 0.1497072, -0.5117118, 0.1740867, 0.2449969, 0.0027133, + 0.6583887, -0.0004911, 0.4093601, 0.0000534, 0.0350382, + -0.0000092, 0.0001836}, std::vector{5, 5}, std::vector{5, 5})})}, {53, SlaterTypeAtom( @@ -4015,35 +2537,20 @@ static const std::map k99l_neutral{ 1.436633, 0.897975}, std::vector{1, 3, 1, 4, 3, 4, 2, 4, 4, 2, 3, 2, 2, 2}, std::vector{ - 0.0210910, -0.0235692, -0.9790037, 0.0303279, 0.0794190, - 0.0074855, -0.1355617, 0.0014779, -0.0005014, 0.0004004, - 0.0005376, -0.0007565, -0.0000101, 0.0000046, 0.0140379, - 0.0161272, 0.0932236, -0.9261995, -0.2227614, 0.0061060, - -0.0098136, -0.0071616, 0.0104386, -0.0008598, -0.0001304, - 0.0003745, -0.0002868, 0.0007323, 0.0034936, -0.0294994, - 0.1804500, 0.5807380, 0.1086146, 0.2060658, 0.0026186, - -0.0005043, 0.0000452, -0.0000121, -0.0436467, 0.0433924, - 0.3957606, -0.1135201, -0.0341450, 0.1489421, -1.0627837, - 0.0002187, -0.0003227, 0.0007952, 0.0007992, -0.0011659, - -0.0000038, 0.0000036, 0.0235585, 0.0264122, 0.1255009, - -0.5899244, -0.1360554, 0.4668668, 0.5427630, -0.2971175, - 0.4925415, -0.0721425, 0.0021008, -0.0041354, 0.0029821, - -0.0004544, -0.0022398, 0.0330601, -0.1129370, -0.0728984, - -0.5296807, 0.2335904, 0.7203740, 0.3707250, 0.0165929, - -0.0001881, 0.0193995, -0.0198191, -0.1762111, 0.0386087, - 0.2259894, -0.2644256, 0.4732098, -0.7815536, -0.2920549, - -0.0130934, -0.0072692, 0.0115033, -0.0002506, 0.0000380, - -0.0185441, -0.0205994, -0.0973088, 0.3299415, 0.0185145, - 0.2243914, -1.0172720, 0.9310447, -0.2390633, 0.5531025, - 0.0035396, 0.0009474, -0.0003325, 0.0082873, -0.0086432, - -0.0784868, 0.0108011, 0.1177502, -0.2074903, 0.1630886, - -0.6407296, -0.6592307, 1.9855630, 0.5181791, -0.7992448, - 0.0179623, -0.0015257, 0.0065216, 0.0072266, 0.0341602, - -0.1049812, 0.0039554, -0.1161332, 0.4048012, -0.1112487, - 0.2763217, -0.9278147, 0.6651689, 0.7272596, -0.1331586, - -0.0028487, 0.0028272, 0.0267557, -0.0052902, -0.0327946, - 0.0701377, -0.0531779, 0.2479146, 0.2646822, -0.4921759, - 1.1406449, -1.5440675, 1.2088763, 0.0294759}, + 0.0210910, -0.0436467, 0.0193995, 0.0082873, -0.0028487, + -0.0235692, 0.0433924, -0.0198191, -0.0086432, 0.0028272, + -0.9790037, 0.3957606, -0.1762111, -0.0784868, 0.0267557, + 0.0303279, -0.1135201, 0.0386087, 0.0108011, -0.0052902, + 0.0794190, -0.0341450, 0.2259894, 0.1177502, -0.0327946, + 0.0074855, 0.1489421, -0.2644256, -0.2074903, 0.0701377, + -0.1355617, -1.0627837, 0.4732098, 0.1630886, -0.0531779, + 0.0014779, 0.0002187, -0.7815536, -0.6407296, 0.2479146, + -0.0005014, -0.0003227, -0.2920549, -0.6592307, 0.2646822, + 0.0004004, 0.0007952, -0.0130934, 1.9855630, -0.4921759, + 0.0005376, 0.0007992, -0.0072692, 0.5181791, 1.1406449, + -0.0007565, -0.0011659, 0.0115033, -0.7992448, -1.5440675, + -0.0000101, -0.0000038, -0.0002506, 0.0179623, 1.2088763, + 0.0000046, 0.0000036, 0.0000380, -0.0015257, 0.0294759}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -4054,35 +2561,17 @@ static const std::map k99l_neutral{ 0.897975}, std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 2, 2, 2}, std::vector{ - 0.0210910, -0.0235692, -0.9790037, 0.0303279, 0.0794190, - 0.0074855, -0.1355617, 0.0014779, -0.0005014, 0.0004004, - 0.0005376, -0.0007565, -0.0000101, 0.0000046, 0.0140379, - 0.0161272, 0.0932236, -0.9261995, -0.2227614, 0.0061060, - -0.0098136, -0.0071616, 0.0104386, -0.0008598, -0.0001304, - 0.0003745, -0.0002868, 0.0007323, 0.0034936, -0.0294994, - 0.1804500, 0.5807380, 0.1086146, 0.2060658, 0.0026186, - -0.0005043, 0.0000452, -0.0000121, -0.0436467, 0.0433924, - 0.3957606, -0.1135201, -0.0341450, 0.1489421, -1.0627837, - 0.0002187, -0.0003227, 0.0007952, 0.0007992, -0.0011659, - -0.0000038, 0.0000036, 0.0235585, 0.0264122, 0.1255009, - -0.5899244, -0.1360554, 0.4668668, 0.5427630, -0.2971175, - 0.4925415, -0.0721425, 0.0021008, -0.0041354, 0.0029821, - -0.0004544, -0.0022398, 0.0330601, -0.1129370, -0.0728984, - -0.5296807, 0.2335904, 0.7203740, 0.3707250, 0.0165929, - -0.0001881, 0.0193995, -0.0198191, -0.1762111, 0.0386087, - 0.2259894, -0.2644256, 0.4732098, -0.7815536, -0.2920549, - -0.0130934, -0.0072692, 0.0115033, -0.0002506, 0.0000380, - -0.0185441, -0.0205994, -0.0973088, 0.3299415, 0.0185145, - 0.2243914, -1.0172720, 0.9310447, -0.2390633, 0.5531025, - 0.0035396, 0.0009474, -0.0003325, 0.0082873, -0.0086432, - -0.0784868, 0.0108011, 0.1177502, -0.2074903, 0.1630886, - -0.6407296, -0.6592307, 1.9855630, 0.5181791, -0.7992448, - 0.0179623, -0.0015257, 0.0065216, 0.0072266, 0.0341602, - -0.1049812, 0.0039554, -0.1161332, 0.4048012, -0.1112487, - 0.2763217, -0.9278147, 0.6651689, 0.7272596, -0.1331586, - -0.0028487, 0.0028272, 0.0267557, -0.0052902, -0.0327946, - 0.0701377, -0.0531779, 0.2479146, 0.2646822, -0.4921759, - 1.1406449, -1.5440675, 1.2088763, 0.0294759}, + 0.0140379, 0.0235585, -0.0185441, 0.0065216, 0.0161272, + 0.0264122, -0.0205994, 0.0072266, 0.0932236, 0.1255009, + -0.0973088, 0.0341602, -0.9261995, -0.5899244, 0.3299415, + -0.1049812, -0.2227614, -0.1360554, 0.0185145, 0.0039554, + 0.0061060, 0.4668668, 0.2243914, -0.1161332, -0.0098136, + 0.5427630, -1.0172720, 0.4048012, -0.0071616, -0.2971175, + 0.9310447, -0.1112487, 0.0104386, 0.4925415, -0.2390633, + 0.2763217, -0.0008598, -0.0721425, 0.5531025, -0.9278147, + -0.0001304, 0.0021008, 0.0035396, 0.6651689, 0.0003745, + -0.0041354, 0.0009474, 0.7272596, -0.0002868, 0.0029821, + -0.0003325, -0.1331586}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 2}), SlaterTypeAtomicShell( 2, @@ -4091,33 +2580,9 @@ static const std::map k99l_neutral{ 3.093797, 1.795536, 0.897975}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0210910, -0.0235692, -0.9790037, 0.0303279, 0.0794190, - 0.0074855, -0.1355617, 0.0014779, -0.0005014, 0.0004004, - 0.0005376, -0.0007565, -0.0000101, 0.0000046, 0.0140379, - 0.0161272, 0.0932236, -0.9261995, -0.2227614, 0.0061060, - -0.0098136, -0.0071616, 0.0104386, -0.0008598, -0.0001304, - 0.0003745, -0.0002868, 0.0007323, 0.0034936, -0.0294994, - 0.1804500, 0.5807380, 0.1086146, 0.2060658, 0.0026186, - -0.0005043, 0.0000452, -0.0000121, -0.0436467, 0.0433924, - 0.3957606, -0.1135201, -0.0341450, 0.1489421, -1.0627837, - 0.0002187, -0.0003227, 0.0007952, 0.0007992, -0.0011659, - -0.0000038, 0.0000036, 0.0235585, 0.0264122, 0.1255009, - -0.5899244, -0.1360554, 0.4668668, 0.5427630, -0.2971175, - 0.4925415, -0.0721425, 0.0021008, -0.0041354, 0.0029821, - -0.0004544, -0.0022398, 0.0330601, -0.1129370, -0.0728984, - -0.5296807, 0.2335904, 0.7203740, 0.3707250, 0.0165929, - -0.0001881, 0.0193995, -0.0198191, -0.1762111, 0.0386087, - 0.2259894, -0.2644256, 0.4732098, -0.7815536, -0.2920549, - -0.0130934, -0.0072692, 0.0115033, -0.0002506, 0.0000380, - -0.0185441, -0.0205994, -0.0973088, 0.3299415, 0.0185145, - 0.2243914, -1.0172720, 0.9310447, -0.2390633, 0.5531025, - 0.0035396, 0.0009474, -0.0003325, 0.0082873, -0.0086432, - -0.0784868, 0.0108011, 0.1177502, -0.2074903, 0.1630886, - -0.6407296, -0.6592307, 1.9855630, 0.5181791, -0.7992448, - 0.0179623, -0.0015257, 0.0065216, 0.0072266, 0.0341602, - -0.1049812, 0.0039554, -0.1161332, 0.4048012, -0.1112487, - 0.2763217, -0.9278147, 0.6651689, 0.7272596, -0.1331586, - -0.0028487, 0.0028272, 0.0267557, -0.0052902, -0.0327946, - 0.0701377, -0.0531779, 0.2479146, 0.2646822, -0.4921759, - 1.1406449, -1.5440675, 1.2088763, 0.0294759}, + 0.0007323, -0.0004544, 0.0034936, -0.0022398, -0.0294994, + 0.0330601, 0.1804500, -0.1129370, 0.5807380, -0.0728984, + 0.1086146, -0.5296807, 0.2060658, 0.2335904, 0.0026186, + 0.7203740, -0.0005043, 0.3707250, 0.0000452, 0.0165929, + -0.0000121, -0.0001881}, std::vector{5, 5}, std::vector{5, 5})})}}; From c5f6f63fd2c2086c0eb5e290c6d86426dbaf02cd Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Thu, 21 Sep 2023 12:22:20 +0300 Subject: [PATCH 14/21] Bug fixes --- include/integratorxx/atomic_densities/SlaterAtomicShell.hpp | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp index 4974399..f0f30e2 100644 --- a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp +++ b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp @@ -41,7 +41,6 @@ class SlaterTypeAtomicShell { beta_occupations_(beta_occupations) { // Size checks assert(exponents_.size() == quantum_numbers_.size()); - assert(exponents_.size() == orbital_coefficients_.size()); assert(alpha_occupations_.size() * exponents_.size() == orbital_coefficients_.size()); assert(beta_occupations_.size() * exponents_.size() == @@ -50,8 +49,8 @@ class SlaterTypeAtomicShell { normalization_.resize(exponents_.size()); for(size_t ix = 0; ix < exponents_.size(); ix++) { normalization_[ix] = - std::pow(2.0 * exponents_[ix], quantum_numbers_[ix] + 0.5) * - IntegratorXX::factorial(2 * quantum_numbers_[ix]); + std::pow(2.0 * exponents_[ix], quantum_numbers_[ix] + 0.5) / + std::sqrt(IntegratorXX::factorial(2 * quantum_numbers_[ix])); } }; From 8b83344b5c1c368d9275b205de06b80bc7ecece8 Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Thu, 21 Sep 2023 13:05:59 +0300 Subject: [PATCH 15/21] Fix typos --- include/integratorxx/atomic_densities/SlaterAtomicShell.hpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp index f0f30e2..f66d3c7 100644 --- a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp +++ b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp @@ -283,7 +283,7 @@ class SlaterEvaluator { for(auto shell : atom_.shells()) { shell.evaluate_basis_functions(r, bf_.data()); shell.evaluate_orbitals(bf_.data(), orbs_.data()); - density += shell.evaluate_alpha_density(orbs_.data()); + density += shell.evaluate_beta_density(orbs_.data()); } return density; } @@ -307,7 +307,7 @@ class SlaterEvaluator { shell.evaluate_basis_function_gradients(r, df_.data()); shell.evaluate_orbitals(bf_.data(), orbs_.data()); shell.evaluate_orbitals(df_.data(), dorbs_.data()); - gradient += shell.evaluate_alpha_density_gradient(orbs_.data(), dorbs_.data()); + gradient += shell.evaluate_beta_density_gradient(orbs_.data(), dorbs_.data()); } return gradient; } From ee156cf26fa4793afd4aa5ad591e5480ba227d14 Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Thu, 21 Sep 2023 13:09:12 +0300 Subject: [PATCH 16/21] Normalization --- include/integratorxx/atomic_densities/SlaterAtomicShell.hpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp index f66d3c7..b5e84f1 100644 --- a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp +++ b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp @@ -45,12 +45,12 @@ class SlaterTypeAtomicShell { orbital_coefficients_.size()); assert(beta_occupations_.size() * exponents_.size() == orbital_coefficients_.size()); - // Basis function normalization factors + // Basis function normalization factors; include angular factor here for simplicity normalization_.resize(exponents_.size()); for(size_t ix = 0; ix < exponents_.size(); ix++) { normalization_[ix] = std::pow(2.0 * exponents_[ix], quantum_numbers_[ix] + 0.5) / - std::sqrt(IntegratorXX::factorial(2 * quantum_numbers_[ix])); + std::sqrt(4.0*M_PI * IntegratorXX::factorial(2 * quantum_numbers_[ix])); } }; From dda367a83fa9b4269fe952e5ea49f22d11360bba Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Thu, 21 Sep 2023 14:46:52 +0300 Subject: [PATCH 17/21] These should be headers --- .../integratorxx/atomic_densities/{k00heavy.cpp => k00heavy.hpp} | 0 .../atomic_densities/{k99l_anion.cpp => k99l_anion.hpp} | 0 .../atomic_densities/{k99l_cation.cpp => k99l_cation.hpp} | 0 .../atomic_densities/{k99l_neutral.cpp => k99l_neutral.hpp} | 0 4 files changed, 0 insertions(+), 0 deletions(-) rename include/integratorxx/atomic_densities/{k00heavy.cpp => k00heavy.hpp} (100%) rename include/integratorxx/atomic_densities/{k99l_anion.cpp => k99l_anion.hpp} (100%) rename include/integratorxx/atomic_densities/{k99l_cation.cpp => k99l_cation.hpp} (100%) rename include/integratorxx/atomic_densities/{k99l_neutral.cpp => k99l_neutral.hpp} (100%) diff --git a/include/integratorxx/atomic_densities/k00heavy.cpp b/include/integratorxx/atomic_densities/k00heavy.hpp similarity index 100% rename from include/integratorxx/atomic_densities/k00heavy.cpp rename to include/integratorxx/atomic_densities/k00heavy.hpp diff --git a/include/integratorxx/atomic_densities/k99l_anion.cpp b/include/integratorxx/atomic_densities/k99l_anion.hpp similarity index 100% rename from include/integratorxx/atomic_densities/k99l_anion.cpp rename to include/integratorxx/atomic_densities/k99l_anion.hpp diff --git a/include/integratorxx/atomic_densities/k99l_cation.cpp b/include/integratorxx/atomic_densities/k99l_cation.hpp similarity index 100% rename from include/integratorxx/atomic_densities/k99l_cation.cpp rename to include/integratorxx/atomic_densities/k99l_cation.hpp diff --git a/include/integratorxx/atomic_densities/k99l_neutral.cpp b/include/integratorxx/atomic_densities/k99l_neutral.hpp similarity index 100% rename from include/integratorxx/atomic_densities/k99l_neutral.cpp rename to include/integratorxx/atomic_densities/k99l_neutral.hpp From 6c8b0e6fb8a550f99c10fe83a6761e73024ac0ce Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Thu, 21 Sep 2023 21:10:10 +0300 Subject: [PATCH 18/21] Fix some more bugs; now densities are OK --- .../atomic_densities/SlaterAtomicShell.hpp | 2 +- .../atomic_densities/k00heavy.hpp | 3363 ++++++++--------- .../atomic_densities/k99l_anion.hpp | 1530 ++++---- .../atomic_densities/k99l_cation.hpp | 1542 ++++---- .../atomic_densities/k99l_neutral.hpp | 1668 ++++---- 5 files changed, 4048 insertions(+), 4057 deletions(-) diff --git a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp index b5e84f1..37f98c2 100644 --- a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp +++ b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp @@ -100,7 +100,7 @@ class SlaterTypeAtomicShell { for(size_t ix = 0; ix < exponents_.size(); ix++) orbs[iorb] += bf[ix] * - orbital_coefficients_[iorb * alpha_occupations_.size() + ix]; + orbital_coefficients_[iorb * exponents_.size() + ix]; } } diff --git a/include/integratorxx/atomic_densities/k00heavy.hpp b/include/integratorxx/atomic_densities/k00heavy.hpp index 8190c6b..299b0ce 100644 --- a/include/integratorxx/atomic_densities/k00heavy.hpp +++ b/include/integratorxx/atomic_densities/k00heavy.hpp @@ -19,22 +19,22 @@ static const std::map k00heavy{ 0.390475}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0377623, 0.0103858, -0.0044410, 0.0008170, -0.0005962, - -0.0000189, 0.9551564, -0.3460218, 0.1549825, -0.0695741, - 0.0263093, -0.0057221, 0.0098484, -0.2411602, 0.1176682, - -0.0581946, 0.0209939, -0.0051315, 0.0016466, 0.9740101, - -0.4700583, 0.2253993, -0.0827492, 0.0194272, -0.0009236, - 0.2843564, -0.3799401, 0.1903026, -0.0742903, 0.0158226, - 0.0007609, 0.0266942, 0.4918863, 0.1358413, -0.0825567, - 0.0253313, -0.0006588, -0.0151287, 0.7577563, -1.1867227, - 0.5211043, -0.1272332, 0.0002115, 0.0018900, 0.0371581, - 1.1149583, -0.4306240, 0.1068061, -0.0001554, -0.0013985, - -0.0170224, 0.2712921, -0.4760294, 0.1109156, 0.0000453, - 0.0003806, 0.0030623, 0.0032891, 0.7797928, -0.1899775, - -0.0000218, -0.0001726, -0.0013938, 0.0004197, 0.5114934, - -0.1956432, 0.0000036, 0.0000280, 0.0002044, -0.0000297, - 0.0007642, 1.0078373, -0.0000021, -0.0000164, -0.0001189, - 0.0000144, 0.0000802, 0.0502065}, + 0.0377623, 0.9551564, 0.0098484, 0.0016466, -0.0009236, + 0.0007609, -0.0006588, 0.0002115, -0.0001554, 0.0000453, + -0.0000218, 0.0000036, -0.0000021, 0.0103858, -0.3460218, + -0.2411602, 0.9740101, 0.2843564, 0.0266942, -0.0151287, + 0.0018900, -0.0013985, 0.0003806, -0.0001726, 0.0000280, + -0.0000164, -0.0044410, 0.1549825, 0.1176682, -0.4700583, + -0.3799401, 0.4918863, 0.7577563, 0.0371581, -0.0170224, + 0.0030623, -0.0013938, 0.0002044, -0.0001189, 0.0008170, + -0.0695741, -0.0581946, 0.2253993, 0.1903026, 0.1358413, + -1.1867227, 1.1149583, 0.2712921, 0.0032891, 0.0004197, + -0.0000297, 0.0000144, -0.0005962, 0.0263093, 0.0209939, + -0.0827492, -0.0742903, -0.0825567, 0.5211043, -0.4306240, + -0.4760294, 0.7797928, 0.5114934, 0.0007642, 0.0000802, + -0.0000189, -0.0057221, -0.0051315, 0.0194272, 0.0158226, + 0.0253313, -0.1272332, 0.1068061, 0.1109156, -0.1899775, + -0.1956432, 1.0078373, 0.0502065}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -44,14 +44,14 @@ static const std::map k00heavy{ 2.159681, 1.445617}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - 0.0210501, -0.0073758, 0.0037098, -0.0015482, 0.8198700, - -0.3941551, 0.1755499, -0.0576959, 0.1878594, -0.3249796, - 0.2250350, -0.0958059, 0.0093039, -0.3910175, 0.3933548, - -0.1917067, -0.0058215, 1.3221003, -0.9500830, 0.4178221, - 0.0008863, 0.3695076, -0.4769754, 0.1571339, -0.0003720, - 0.0035781, 1.0868046, -0.4645357, 0.0000783, 0.0003709, - 0.2793788, -0.2648592, -0.0000195, -0.0001195, 0.0095076, - 0.7363377, 0.0000078, 0.0000376, -0.0019457, 0.4728437}, + 0.0210501, 0.8198700, 0.1878594, 0.0093039, -0.0058215, + 0.0008863, -0.0003720, 0.0000783, -0.0000195, 0.0000078, + -0.0073758, -0.3941551, -0.3249796, -0.3910175, 1.3221003, + 0.3695076, 0.0035781, 0.0003709, -0.0001195, 0.0000376, + 0.0037098, 0.1755499, 0.2250350, 0.3933548, -0.9500830, + -0.4769754, 1.0868046, 0.2793788, 0.0095076, -0.0019457, + -0.0015482, -0.0576959, -0.0958059, -0.1917067, 0.4178221, + 0.1571339, -0.4645357, -0.2648592, 0.7363377, 0.4728437}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -59,9 +59,9 @@ static const std::map k00heavy{ 7.919345, 5.157647, 3.330606}, std::vector{3, 3, 4, 4, 4, 4, 4}, std::vector{ - 0.0074132, -0.0025615, 0.4361883, -0.1930536, 0.4775524, - -0.2057559, 0.1684697, -0.1179374, 0.0012654, 0.4341816, - 0.0011730, 0.6417053, -0.0002517, 0.1309576}, + 0.0074132, 0.4361883, 0.4775524, 0.1684697, 0.0012654, + 0.0011730, -0.0002517, -0.0025615, -0.1930536, -0.2057559, + -0.1179374, 0.4341816, 0.6417053, 0.1309576}, std::vector{5, 5}, std::vector{5, 5})})}, {56, SlaterTypeAtom( @@ -83,22 +83,22 @@ static const std::map k00heavy{ 0.594012}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0389526, 0.0107795, -0.0045627, 0.0008967, -0.0006995, - 0.0000743, 0.9543018, -0.3471179, 0.1559313, -0.0707771, - 0.0281535, -0.0075747, 0.0093847, -0.2417351, 0.1185820, - -0.0591276, 0.0223137, -0.0064325, 0.0017129, 0.9799271, - -0.4750104, 0.2298952, -0.0884563, 0.0248914, -0.0009738, - 0.2791374, -0.3811963, 0.1937714, -0.0798378, 0.0212647, - 0.0008856, 0.0276330, 0.5106202, 0.1718973, -0.1036767, - 0.0352075, -0.0007812, -0.0165055, 0.7406760, -1.2473274, - 0.5754007, -0.1683729, 0.0002732, 0.0022935, 0.0433847, - 1.0716014, -0.3781625, 0.1084627, -0.0002040, -0.0017122, - -0.0213837, 0.3266426, -0.5843751, 0.1781953, 0.0000567, - 0.0004395, 0.0034288, 0.0074697, 1.0042665, -0.3055246, - -0.0000347, -0.0002562, -0.0019941, -0.0016966, 0.3002312, - -0.2247028, 0.0000098, 0.0000700, 0.0005034, 0.0003105, - -0.0031825, 0.6849016, -0.0000055, -0.0000390, -0.0002781, - -0.0001590, 0.0015204, 0.4392419}, + 0.0389526, 0.9543018, 0.0093847, 0.0017129, -0.0009738, + 0.0008856, -0.0007812, 0.0002732, -0.0002040, 0.0000567, + -0.0000347, 0.0000098, -0.0000055, 0.0107795, -0.3471179, + -0.2417351, 0.9799271, 0.2791374, 0.0276330, -0.0165055, + 0.0022935, -0.0017122, 0.0004395, -0.0002562, 0.0000700, + -0.0000390, -0.0045627, 0.1559313, 0.1185820, -0.4750104, + -0.3811963, 0.5106202, 0.7406760, 0.0433847, -0.0213837, + 0.0034288, -0.0019941, 0.0005034, -0.0002781, 0.0008967, + -0.0707771, -0.0591276, 0.2298952, 0.1937714, 0.1718973, + -1.2473274, 1.0716014, 0.3266426, 0.0074697, -0.0016966, + 0.0003105, -0.0001590, -0.0006995, 0.0281535, 0.0223137, + -0.0884563, -0.0798378, -0.1036767, 0.5754007, -0.3781625, + -0.5843751, 1.0042665, 0.3002312, -0.0031825, 0.0015204, + 0.0000743, -0.0075747, -0.0064325, 0.0248914, 0.0212647, + 0.0352075, -0.1683729, 0.1084627, 0.1781953, -0.3055246, + -0.2247028, 0.6849016, 0.4392419}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -108,14 +108,14 @@ static const std::map k00heavy{ 2.231317, 1.527034}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - 0.0199630, -0.0070187, 0.0035009, -0.0015386, 0.8182538, - -0.3947519, 0.1783800, -0.0628028, 0.1904196, -0.3291007, - 0.2243391, -0.0999990, 0.0088858, -0.3918549, 0.3801198, - -0.1931070, -0.0051839, 1.3375133, -0.9427099, 0.4335618, - 0.0007757, 0.3584581, -0.5023057, 0.1814481, -0.0003682, - 0.0017990, 1.0980750, -0.5040309, 0.0000721, 0.0008247, - 0.2931051, -0.3034165, -0.0000163, -0.0002131, 0.0099021, - 0.9052275, 0.0000067, 0.0000801, -0.0025364, 0.3249073}, + 0.0199630, 0.8182538, 0.1904196, 0.0088858, -0.0051839, + 0.0007757, -0.0003682, 0.0000721, -0.0000163, 0.0000067, + -0.0070187, -0.3947519, -0.3291007, -0.3918549, 1.3375133, + 0.3584581, 0.0017990, 0.0008247, -0.0002131, 0.0000801, + 0.0035009, 0.1783800, 0.2243391, 0.3801198, -0.9427099, + -0.5023057, 1.0980750, 0.2931051, 0.0099021, -0.0025364, + -0.0015386, -0.0628028, -0.0999990, -0.1931070, 0.4335618, + 0.1814481, -0.5040309, -0.3034165, 0.9052275, 0.3249073}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -123,9 +123,9 @@ static const std::map k00heavy{ 8.414827, 5.487808, 3.614287}, std::vector{3, 3, 4, 4, 4, 4, 4}, std::vector{ - 0.0073496, -0.0025622, 0.4383067, -0.1985296, 0.4826192, - -0.2122128, 0.1653351, -0.1491822, -0.0045282, 0.4345895, - 0.0016290, 0.6594324, -0.0003184, 0.1440156}, + 0.0073496, 0.4383067, 0.4826192, 0.1653351, -0.0045282, + 0.0016290, -0.0003184, -0.0025622, -0.1985296, -0.2122128, + -0.1491822, 0.4345895, 0.6594324, 0.1440156}, std::vector{5, 5}, std::vector{5, 5})})}, {57, SlaterTypeAtom( @@ -147,22 +147,22 @@ static const std::map k00heavy{ 0.635998}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0384678, 0.0108460, -0.0044792, 0.0009017, -0.0006996, - 0.0000873, 0.9548115, -0.3474916, 0.1564427, -0.0717595, - 0.0293811, -0.0081334, 0.0093450, -0.2418844, 0.1194892, - -0.0600463, 0.0234359, -0.0068875, 0.0016865, 0.9908451, - -0.4829444, 0.2358324, -0.0936850, 0.0269649, -0.0009857, - 0.2675671, -0.3807365, 0.1960109, -0.0832184, 0.0228346, - 0.0009338, 0.0269573, 0.5082533, 0.1936691, -0.1201522, - 0.0409068, -0.0008241, -0.0162263, 0.7480968, -1.2891416, - 0.6173143, -0.1849423, 0.0003035, 0.0023328, 0.0462103, - 1.1570722, -0.4092386, 0.1174919, -0.0002386, -0.0018301, - -0.0245112, 0.2494980, -0.6346075, 0.2053043, 0.0000725, - 0.0005168, 0.0044155, 0.0088541, 0.9794392, -0.3094400, - -0.0000422, -0.0002856, -0.0024153, -0.0019452, 0.3763127, - -0.2554968, 0.0000100, 0.0000651, 0.0005026, 0.0003166, - -0.0009352, 0.6378111, -0.0000053, -0.0000345, -0.0002636, - -0.0001533, 0.0005842, 0.4924238}, + 0.0384678, 0.9548115, 0.0093450, 0.0016865, -0.0009857, + 0.0009338, -0.0008241, 0.0003035, -0.0002386, 0.0000725, + -0.0000422, 0.0000100, -0.0000053, 0.0108460, -0.3474916, + -0.2418844, 0.9908451, 0.2675671, 0.0269573, -0.0162263, + 0.0023328, -0.0018301, 0.0005168, -0.0002856, 0.0000651, + -0.0000345, -0.0044792, 0.1564427, 0.1194892, -0.4829444, + -0.3807365, 0.5082533, 0.7480968, 0.0462103, -0.0245112, + 0.0044155, -0.0024153, 0.0005026, -0.0002636, 0.0009017, + -0.0717595, -0.0600463, 0.2358324, 0.1960109, 0.1936691, + -1.2891416, 1.1570722, 0.2494980, 0.0088541, -0.0019452, + 0.0003166, -0.0001533, -0.0006996, 0.0293811, 0.0234359, + -0.0936850, -0.0832184, -0.1201522, 0.6173143, -0.4092386, + -0.6346075, 0.9794392, 0.3763127, -0.0009352, 0.0005842, + 0.0000873, -0.0081334, -0.0068875, 0.0269649, 0.0228346, + 0.0409068, -0.1849423, 0.1174919, 0.2053043, -0.3094400, + -0.2554968, 0.6378111, 0.4924238}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -172,14 +172,14 @@ static const std::map k00heavy{ 2.366537, 1.608197}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - 0.0193450, -0.0068441, 0.0033712, -0.0015792, 0.8174909, - -0.3957572, 0.1812977, -0.0662802, 0.1917262, -0.3352747, - 0.2245080, -0.1073381, 0.0096392, -0.3994825, 0.3689578, - -0.2062746, -0.0060774, 1.3629184, -0.9380633, 0.4672205, - 0.0009764, 0.3473940, -0.5341449, 0.1921000, -0.0004492, - -0.0010579, 1.0971261, -0.5131835, 0.0000934, 0.0015722, - 0.3260132, -0.3558958, -0.0000188, -0.0003336, 0.0106450, - 0.9597379, 0.0000078, 0.0001188, -0.0026039, 0.2950228}, + 0.0193450, 0.8174909, 0.1917262, 0.0096392, -0.0060774, + 0.0009764, -0.0004492, 0.0000934, -0.0000188, 0.0000078, + -0.0068441, -0.3957572, -0.3352747, -0.3994825, 1.3629184, + 0.3473940, -0.0010579, 0.0015722, -0.0003336, 0.0001188, + 0.0033712, 0.1812977, 0.2245080, 0.3689578, -0.9380633, + -0.5341449, 1.0971261, 0.3260132, 0.0106450, -0.0026039, + -0.0015792, -0.0662802, -0.1073381, -0.2062746, 0.4672205, + 0.1921000, -0.5131835, -0.3558958, 0.9597379, 0.2950228}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -188,12 +188,12 @@ static const std::map k00heavy{ 1.145554}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - 0.0071691, -0.0026035, 0.0008930, 0.4435003, -0.2047753, - 0.0532214, 0.4991228, -0.2288931, 0.0670341, 0.1664653, - -0.1460586, 0.0017020, -0.0306542, 0.4917533, -0.0905339, - 0.0040676, 0.6480873, -0.2726263, -0.0009574, 0.1079708, - 0.1020024, 0.0001670, -0.0009317, 0.6374399, -0.0000470, - 0.0004376, 0.4288175}, + 0.0071691, 0.4435003, 0.4991228, 0.1664653, -0.0306542, + 0.0040676, -0.0009574, 0.0001670, -0.0000470, -0.0026035, + -0.2047753, -0.2288931, -0.1460586, 0.4917533, 0.6480873, + 0.1079708, -0.0009317, 0.0004376, 0.0008930, 0.0532214, + 0.0670341, 0.0017020, -0.0905339, -0.2726263, 0.1020024, + 0.6374399, 0.4288175}, std::vector{5, 5, 1}, std::vector{5, 5, 0})})}, {58, SlaterTypeAtom( @@ -215,22 +215,22 @@ static const std::map k00heavy{ 0.637379}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0376052, 0.0107790, -0.0044017, 0.0008657, -0.0006832, - 0.0000765, 0.9556282, -0.3476280, 0.1569281, -0.0722714, - 0.0294582, -0.0079963, 0.0093994, -0.2419226, 0.1200773, - -0.0605894, 0.0235511, -0.0068019, 0.0016381, 1.0004787, - -0.4896624, 0.2401257, -0.0949849, 0.0268485, -0.0009821, - 0.2569709, -0.3811291, 0.1969862, -0.0833279, 0.0223828, - 0.0009419, 0.0260744, 0.4864992, 0.2168735, -0.1304826, - 0.0432763, -0.0008262, -0.0155549, 0.7747351, -1.3220929, - 0.6301005, -0.1853049, 0.0002999, 0.0021674, 0.0470196, - 1.1380184, -0.3975369, 0.1125496, -0.0002334, -0.0016915, - -0.0247076, 0.2727868, -0.6363608, 0.2002120, 0.0000677, - 0.0004570, 0.0042198, 0.0089997, 0.9581058, -0.2950350, - -0.0000392, -0.0002506, -0.0022984, -0.0019725, 0.3886994, - -0.2517460, 0.0000091, 0.0000564, 0.0004719, 0.0003165, - -0.0008409, 0.6409955, -0.0000049, -0.0000302, -0.0002501, - -0.0001554, 0.0005322, 0.4839873}, + 0.0376052, 0.9556282, 0.0093994, 0.0016381, -0.0009821, + 0.0009419, -0.0008262, 0.0002999, -0.0002334, 0.0000677, + -0.0000392, 0.0000091, -0.0000049, 0.0107790, -0.3476280, + -0.2419226, 1.0004787, 0.2569709, 0.0260744, -0.0155549, + 0.0021674, -0.0016915, 0.0004570, -0.0002506, 0.0000564, + -0.0000302, -0.0044017, 0.1569281, 0.1200773, -0.4896624, + -0.3811291, 0.4864992, 0.7747351, 0.0470196, -0.0247076, + 0.0042198, -0.0022984, 0.0004719, -0.0002501, 0.0008657, + -0.0722714, -0.0605894, 0.2401257, 0.1969862, 0.2168735, + -1.3220929, 1.1380184, 0.2727868, 0.0089997, -0.0019725, + 0.0003165, -0.0001554, -0.0006832, 0.0294582, 0.0235511, + -0.0949849, -0.0833279, -0.1304826, 0.6301005, -0.3975369, + -0.6363608, 0.9581058, 0.3886994, -0.0008409, 0.0005322, + 0.0000765, -0.0079963, -0.0068019, 0.0268485, 0.0223828, + 0.0432763, -0.1853049, 0.1125496, 0.2002120, -0.2950350, + -0.2517460, 0.6409955, 0.4839873}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -240,14 +240,14 @@ static const std::map k00heavy{ 2.429195, 1.653439}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - 0.0187269, -0.0066093, 0.0033058, -0.0015015, 0.8172122, - -0.3971550, 0.1827283, -0.0665316, 0.1924309, -0.3368059, - 0.2298495, -0.1062708, 0.0094797, -0.3913859, 0.3749904, - -0.1994035, -0.0058948, 1.3526985, -0.9533053, 0.4571237, - 0.0009451, 0.3503363, -0.5320395, 0.1966320, -0.0004340, - -0.0002937, 1.1076889, -0.5222579, 0.0000906, 0.0013787, - 0.3150168, -0.3418279, -0.0000183, -0.0002953, 0.0104913, - 0.9355328, 0.0000076, 0.0001038, -0.0025236, 0.3161997}, + 0.0187269, 0.8172122, 0.1924309, 0.0094797, -0.0058948, + 0.0009451, -0.0004340, 0.0000906, -0.0000183, 0.0000076, + -0.0066093, -0.3971550, -0.3368059, -0.3913859, 1.3526985, + 0.3503363, -0.0002937, 0.0013787, -0.0002953, 0.0001038, + 0.0033058, 0.1827283, 0.2298495, 0.3749904, -0.9533053, + -0.5320395, 1.1076889, 0.3150168, 0.0104913, -0.0025236, + -0.0015015, -0.0665316, -0.1062708, -0.1994035, 0.4571237, + 0.1966320, -0.5222579, -0.3418279, 0.9355328, 0.3161997}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -256,12 +256,12 @@ static const std::map k00heavy{ 1.206276}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - 0.0070376, -0.0025580, 0.0009051, 0.4447579, -0.2071363, - 0.0559465, 0.5004222, -0.2323262, 0.0703054, 0.1696865, - -0.1642383, 0.0049159, -0.0375941, 0.5088511, -0.0975771, - 0.0043832, 0.6495648, -0.2837080, -0.0009669, 0.1106898, - 0.1053767, 0.0001884, -0.0007505, 0.6459785, -0.0000430, - 0.0004208, 0.4170737}, + 0.0070376, 0.4447579, 0.5004222, 0.1696865, -0.0375941, + 0.0043832, -0.0009669, 0.0001884, -0.0000430, -0.0025580, + -0.2071363, -0.2323262, -0.1642383, 0.5088511, 0.6495648, + 0.1106898, -0.0007505, 0.0004208, 0.0009051, 0.0559465, + 0.0703054, 0.0049159, -0.0975771, -0.2837080, 0.1053767, + 0.6459785, 0.4170737}, std::vector{5, 5, 1}, std::vector{5, 5, 0}), SlaterTypeAtomicShell( 3, @@ -290,22 +290,22 @@ static const std::map k00heavy{ .841438, .611222}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .0376499, .0108983, -.0043920, .0008225, -.0006740, - .0000526, .9557010, -.3481710, .1575551, -.0724435, - .0285561, -.0073721, .0092343, -.2418347, .1206346, - -.0608708, .0227874, -.0063336, .0016371, 1.0115134, - -.4971190, .2436858, -.0929677, .0251877, -.0010022, - .2449625, -.3813994, .1967026, -.0805468, .0204885, - .0009467, .0246909, .4629302, .2274656, -.1282231, - .0410044, -.0008191, -.0143684, .8038196, -1.3357974, - .6109707, -.1719888, .0002733, .0018340, .0450050, - 1.0161559, -.3492546, .0974255, -.0001985, -.0013517, - -.0213752, .3972320, -.6005642, .1729180, .0000502, - .0003180, .0030739, .0081288, .9556300, -.2741263, - -.0000304, -.0001820, -.0017702, -.0019072, .3345544, - -.2231271, .0000082, .0000476, .0004272, .0003368, - -.0027194, .6723950, -.0000046, -.0000267, -.0002371, - -.0001744, .0013289, .4428469}, + .0376499, .9557010, .0092343, .0016371, -.0010022, + .0009467, -.0008191, .0002733, -.0001985, .0000502, + -.0000304, .0000082, -.0000046, .0108983, -.3481710, + -.2418347, 1.0115134, .2449625, .0246909, -.0143684, + .0018340, -.0013517, .0003180, -.0001820, .0000476, + -.0000267, -.0043920, .1575551, .1206346, -.4971190, + -.3813994, .4629302, .8038196, .0450050, -.0213752, + .0030739, -.0017702, .0004272, -.0002371, .0008225, + -.0724435, -.0608708, .2436858, .1967026, .2274656, + -1.3357974, 1.0161559, .3972320, .0081288, -.0019072, + .0003368, -.0001744, -.0006740, .0285561, .0227874, + -.0929677, -.0805468, -.1282231, .6109707, -.3492546, + -.6005642, .9556300, .3345544, -.0027194, .0013289, + .0000526, -.0073721, -.0063336, .0251877, .0204885, + .0410044, -.1719888, .0974255, .1729180, -.2741263, + -.2231271, .6723950, .4428469}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -315,24 +315,24 @@ static const std::map k00heavy{ 6.703596, 5.617816, 2.408498, 1.640987}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - .0182506, -.0063976, .0033056, -.0013716, .8181224, - -.3992170, .1830785, -.0638256, .1917130, -.3374234, - .2394952, -.1005273, .0086566, -.3805638, .3950785, - -.1839208, -.0050404, 1.3368613, -.9908079, .4259839, - .0007869, .3555301, -.5075423, .1906235, -.0003688, - .0015074, 1.1129261, -.5127085, .0000711, .0009560, - .2958506, -.2874084, -.0000157, -.0002001, .0097956, - .8606492, .0000064, .0000753, -.0024030, .3611511}, + .0182506, .8181224, .1917130, .0086566, -.0050404, + .0007869, -.0003688, .0000711, -.0000157, .0000064, + -.0063976, -.3992170, -.3374234, -.3805638, 1.3368613, + .3555301, .0015074, .0009560, -.0002001, .0000753, + .0033056, .1830785, .2394952, .3950785, -.9908079, + -.5075423, 1.1129261, .2958506, .0097956, -.0024030, + -.0013716, -.0638256, -.1005273, -.1839208, .4259839, + .1906235, -.5127085, -.2874084, .8606492, .3611511}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{35.619597, 20.021927, 15.934469, 11.161212, 9.030128, 5.920706, 3.876835}, std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector{.0066338, -.0023388, .4398358, -.2045953, - .4880190, -.2250791, .1598971, -.1425974, - -.0086233, .4642317, .0020821, .6491539, - -.0002350, .1281533}, + std::vector{.0066338, .4398358, .4880190, .1598971, + -.0086233, .0020821, -.0002350, -.0023388, + -.2045953, -.2250791, -.1425974, .4642317, + .6491539, .1281533}, std::vector{5, 5}, std::vector{5, 5}), SlaterTypeAtomicShell( 3, @@ -361,22 +361,22 @@ static const std::map k00heavy{ .850786, .615797}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .0378429, .0111258, -.0044024, .0008100, -.0006654, - .0000452, .9556506, -.3488668, .1581856, -.0729348, - .0286086, -.0073010, .0090421, -.2420985, .1214622, - -.0614854, .0229323, -.0063113, .0016354, 1.0226469, - -.5048756, .2482935, -.0943298, .0252948, -.0010230, - .2334393, -.3818831, .1974919, -.0805002, .0202072, - .0009556, .0231393, .4461988, .2320015, -.1296090, - .0409215, -.0008153, -.0131121, .8268196, -1.3485372, - .6139224, -.1708823, .0002690, .0016188, .0446912, - 1.0099906, -.3508113, .0971663, -.0001937, -.0011939, - -.0208780, .4064609, -.5932509, .1681601, .0000488, - .0002816, .0029967, .0080325, .9369835, -.2640111, - -.0000294, -.0001597, -.0017147, -.0018486, .3490434, - -.2239823, .0000078, .0000411, .0004069, .0003235, - -.0025198, .6708350, -.0000044, -.0000231, -.0002265, - -.0001680, .0012478, .4418762}, + .0378429, .9556506, .0090421, .0016354, -.0010230, + .0009556, -.0008153, .0002690, -.0001937, .0000488, + -.0000294, .0000078, -.0000044, .0111258, -.3488668, + -.2420985, 1.0226469, .2334393, .0231393, -.0131121, + .0016188, -.0011939, .0002816, -.0001597, .0000411, + -.0000231, -.0044024, .1581856, .1214622, -.5048756, + -.3818831, .4461988, .8268196, .0446912, -.0208780, + .0029967, -.0017147, .0004069, -.0002265, .0008100, + -.0729348, -.0614854, .2482935, .1974919, .2320015, + -1.3485372, 1.0099906, .4064609, .0080325, -.0018486, + .0003235, -.0001680, -.0006654, .0286086, .0229323, + -.0943298, -.0805002, -.1296090, .6139224, -.3508113, + -.5932509, .9369835, .3490434, -.0025198, .0012478, + .0000452, -.0073010, -.0063113, .0252948, .0202072, + .0409215, -.1708823, .0971663, .1681601, -.2640111, + -.2239823, .6708350, .4418762}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -386,24 +386,24 @@ static const std::map k00heavy{ 6.861663, 5.735242, 2.462338, 1.673724}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - .0164601, -.0057896, .0030793, -.0012579, .8035708, - -.3928941, .1806683, -.0626388, .2083421, -.3100781, - .2186397, -.0893607, .0139202, -.3068321, .3457904, - -.1580780, -.0096932, 1.2428157, -.9362265, .3934053, - .0016627, .3438432, -.4956144, .1872411, -.0005323, - .0016777, 1.1195556, -.5150285, .0001241, .0008998, - .2923328, -.2798843, -.0000275, -.0001784, .0094955, - .8465628, .0000112, .0000665, -.0022809, .3724328}, + .0164601, .8035708, .2083421, .0139202, -.0096932, + .0016627, -.0005323, .0001241, -.0000275, .0000112, + -.0057896, -.3928941, -.3100781, -.3068321, 1.2428157, + .3438432, .0016777, .0008998, -.0001784, .0000665, + .0030793, .1806683, .2186397, .3457904, -.9362265, + -.4956144, 1.1195556, .2923328, .0094955, -.0022809, + -.0012579, -.0626388, -.0893607, -.1580780, .3934053, + .1872411, -.5150285, -.2798843, .8465628, .3724328}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{36.662542, 20.546525, 16.415952, 11.670571, 9.170058, 6.047923, 3.955445}, std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector{.0060074, -.0020978, .4344613, -.2033551, - .4832125, -.2257071, .1636239, -.1270196, - -.0015963, .4575776, .0016940, .6421118, - -.0001440, .1233852}, + std::vector{.0060074, .4344613, .4832125, .1636239, + -.0015963, .0016940, -.0001440, -.0020978, + -.2033551, -.2257071, -.1270196, .4575776, + .6421118, .1233852}, std::vector{5, 5}, std::vector{5, 5}), SlaterTypeAtomicShell( 3, @@ -432,22 +432,22 @@ static const std::map k00heavy{ .860376, .620681}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .0376526, .0111847, -.0043759, .0007878, -.0006554, - .0000384, .9559125, -.3492519, .1587153, -.0733649, - .0286388, -.0072301, .0089390, -.2422344, .1220530, - -.0619522, .0230076, -.0062736, .0016233, 1.0321402, - -.5114229, .2522198, -.0953906, .0253323, -.0010368, - .2232796, -.3828191, .1984142, -.0805159, .0199607, - .0009579, .0220210, .4295021, .2371947, -.1310700, - .0408704, -.0008066, -.0121807, .8492604, -1.3608166, - .6163120, -.1697186, .0002632, .0014615, .0445228, - 1.0041199, -.3517813, .0967379, -.0001882, -.0010782, - -.0204945, .4147918, -.5863252, .1637899, .0000473, - .0002550, .0029425, .0079073, .9190020, -.2546519, - -.0000283, -.0001433, -.0016728, -.0017734, .3631372, - -.2247685, .0000075, .0000364, .0003918, .0003072, - -.0023696, .6676054, -.0000042, -.0000205, -.0002186, - -.0001598, .0011947, .4428291}, + .0376526, .9559125, .0089390, .0016233, -.0010368, + .0009579, -.0008066, .0002632, -.0001882, .0000473, + -.0000283, .0000075, -.0000042, .0111847, -.3492519, + -.2422344, 1.0321402, .2232796, .0220210, -.0121807, + .0014615, -.0010782, .0002550, -.0001433, .0000364, + -.0000205, -.0043759, .1587153, .1220530, -.5114229, + -.3828191, .4295021, .8492604, .0445228, -.0204945, + .0029425, -.0016728, .0003918, -.0002186, .0007878, + -.0733649, -.0619522, .2522198, .1984142, .2371947, + -1.3608166, 1.0041199, .4147918, .0079073, -.0017734, + .0003072, -.0001598, -.0006554, .0286388, .0230076, + -.0953906, -.0805159, -.1310700, .6163120, -.3517813, + -.5863252, .9190020, .3631372, -.0023696, .0011947, + .0000384, -.0072301, -.0062736, .0253323, .0199607, + .0408704, -.1697186, .0967379, .1637899, -.2546519, + -.2247685, .6676054, .4428291}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -457,24 +457,24 @@ static const std::map k00heavy{ 7.065332, 5.888728, 2.506045, 1.698957}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - .0147527, -.0051943, .0028290, -.0011446, .7884088, - -.3862441, .1781089, -.0613855, .2253351, -.2912606, - .2021721, -.0809755, .0180510, -.2464740, .3006727, - -.1365237, -.0130505, 1.1777153, -.8940152, .3700526, - .0025479, .3245239, -.4860081, .1830755, -.0007215, - .0011625, 1.1177006, -.5101101, .0001780, .0010222, - .3047514, -.2793934, -.0000385, -.0001788, .0096049, - .8395816, .0000158, .0000670, -.0023172, .3742202}, + .0147527, .7884088, .2253351, .0180510, -.0130505, + .0025479, -.0007215, .0001780, -.0000385, .0000158, + -.0051943, -.3862441, -.2912606, -.2464740, 1.1777153, + .3245239, .0011625, .0010222, -.0001788, .0000670, + .0028290, .1781089, .2021721, .3006727, -.8940152, + -.4860081, 1.1177006, .3047514, .0096049, -.0023172, + -.0011446, -.0613855, -.0809755, -.1365237, .3700526, + .1830755, -.5101101, -.2793934, .8395816, .3742202}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{37.170325, 20.912933, 16.725468, 11.821550, 9.400657, 6.192424, 4.043059}, std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector{.0060717, -.0021350, .4380676, -.2062821, - .4860553, -.2297059, .1587847, -.1275702, - -.0044951, .4678161, .0019419, .6400471, - -.0001365, .1212457}, + std::vector{.0060717, .4380676, .4860553, .1587847, + -.0044951, .0019419, -.0001365, -.0021350, + -.2062821, -.2297059, -.1275702, .4678161, + .6400471, .1212457}, std::vector{5, 5}, std::vector{5, 5}), SlaterTypeAtomicShell( 3, @@ -503,22 +503,22 @@ static const std::map k00heavy{ .868757, .624307}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .0387559, .0115616, -.0044441, .0007837, -.0006638, - .0000340, .9551018, -.3502588, .1594399, -.0738288, - .0286847, -.0071665, .0085391, -.2423404, .1227711, - -.0624809, .0230812, -.0062414, .0016798, 1.0428324, - -.5188718, .2565352, -.0965237, .0254052, -.0010909, - .2122095, -.3836314, .1991848, -.0804862, .0197176, - .0009905, .0207848, .4172064, .2350371, -.1288094, - .0398236, -.0008191, -.0111736, .8680290, -1.3655623, - .6145362, -.1675405, .0002650, .0013239, .0441635, - .9947914, -.3500220, .0955977, -.0001879, -.0009784, - -.0199835, .4263414, -.5809364, .1600779, .0000471, - .0002325, .0028620, .0078087, .9002921, -.2453857, - -.0000281, -.0001298, -.0016202, -.0017186, .3772017, - -.2257178, .0000072, .0000325, .0003727, .0002928, - -.0019767, .6681294, -.0000041, -.0000183, -.0002083, - -.0001526, .0010134, .4401656}, + .0387559, .9551018, .0085391, .0016798, -.0010909, + .0009905, -.0008191, .0002650, -.0001879, .0000471, + -.0000281, .0000072, -.0000041, .0115616, -.3502588, + -.2423404, 1.0428324, .2122095, .0207848, -.0111736, + .0013239, -.0009784, .0002325, -.0001298, .0000325, + -.0000183, -.0044441, .1594399, .1227711, -.5188718, + -.3836314, .4172064, .8680290, .0441635, -.0199835, + .0028620, -.0016202, .0003727, -.0002083, .0007837, + -.0738288, -.0624809, .2565352, .1991848, .2350371, + -1.3655623, .9947914, .4263414, .0078087, -.0017186, + .0002928, -.0001526, -.0006638, .0286847, .0230812, + -.0965237, -.0804862, -.1288094, .6145362, -.3500220, + -.5809364, .9002921, .3772017, -.0019767, .0010134, + .0000340, -.0071665, -.0062414, .0254052, .0197176, + .0398236, -.1675405, .0955977, .1600779, -.2453857, + -.2257178, .6681294, .4401656}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -528,24 +528,24 @@ static const std::map k00heavy{ 7.244475, 6.017516, 2.554320, 1.728467}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - .0128293, -.0045170, .0025373, -.0010145, .7698796, - -.3777737, .1745975, -.0597995, .2458547, -.2770595, - .1892418, -.0740265, .0215147, -.1890108, .2602644, - -.1167911, -.0153342, 1.1256312, -.8695162, .3530641, - .0034048, .2977482, -.4636421, .1747008, -.0009285, - .0004111, 1.1226711, -.5093662, .0002346, .0011476, - .3081420, -.2753301, -.0000502, -.0001809, .0094603, - .8271293, .0000206, .0000676, -.0022605, .3829636}, + .0128293, .7698796, .2458547, .0215147, -.0153342, + .0034048, -.0009285, .0002346, -.0000502, .0000206, + -.0045170, -.3777737, -.2770595, -.1890108, 1.1256312, + .2977482, .0004111, .0011476, -.0001809, .0000676, + .0025373, .1745975, .1892418, .2602644, -.8695162, + -.4636421, 1.1226711, .3081420, .0094603, -.0022605, + -.0010145, -.0597995, -.0740265, -.1167911, .3530641, + .1747008, -.5093662, -.2753301, .8271293, .3829636}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{38.244436, 21.430627, 17.191602, 12.265523, 9.551774, 6.314693, 4.118198}, std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector{.0054904, -.0019121, .4333531, -.2050253, - .4830415, -.2309239, .1629644, -.1176802, - -.0005188, .4670507, .0017426, .6332190, - -.0000812, .1172183}, + std::vector{.0054904, .4333531, .4830415, .1629644, + -.0005188, .0017426, -.0000812, -.0019121, + -.2050253, -.2309239, -.1176802, .4670507, + .6332190, .1172183}, std::vector{5, 5}, std::vector{5, 5}), SlaterTypeAtomicShell( 3, @@ -574,22 +574,22 @@ static const std::map k00heavy{ .880123, .630366}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .0396890, .0119594, -.0045411, .0007967, -.0006835, - .0000407, .9544307, -.3512656, .1601771, -.0742787, - .0287203, -.0071187, .0081860, -.2428338, .1236103, - -.0630478, .0231432, -.0061940, .0017165, 1.0520637, - -.5254346, .2603338, -.0973770, .0253892, -.0011322, - .2032609, -.3855261, .2004215, -.0806542, .0196043, - .0010130, .0193237, .4084007, .2311582, -.1254172, - .0382502, -.0008238, -.0100344, .8832894, -1.3684340, - .6111545, -.1647640, .0002645, .0011419, .0437972, - .9726206, -.3401159, .0916990, -.0001849, -.0008437, - -.0193454, .4507848, -.5809316, .1588445, .0000451, - .0001963, .0026807, .0078115, .9022193, -.2450158, - -.0000270, -.0001096, -.0015265, -.0017536, .3687225, - -.2191528, .0000071, .0000280, .0003602, .0003050, - -.0022276, .6585999, -.0000040, -.0000157, -.0002005, - -.0001583, .0011189, .4488125}, + .0396890, .9544307, .0081860, .0017165, -.0011322, + .0010130, -.0008238, .0002645, -.0001849, .0000451, + -.0000270, .0000071, -.0000040, .0119594, -.3512656, + -.2428338, 1.0520637, .2032609, .0193237, -.0100344, + .0011419, -.0008437, .0001963, -.0001096, .0000280, + -.0000157, -.0045411, .1601771, .1236103, -.5254346, + -.3855261, .4084007, .8832894, .0437972, -.0193454, + .0026807, -.0015265, .0003602, -.0002005, .0007967, + -.0742787, -.0630478, .2603338, .2004215, .2311582, + -1.3684340, .9726206, .4507848, .0078115, -.0017536, + .0003050, -.0001583, -.0006835, .0287203, .0231432, + -.0973770, -.0806542, -.1254172, .6111545, -.3401159, + -.5809316, .9022193, .3687225, -.0022276, .0011189, + .0000407, -.0071187, -.0061940, .0253892, .0196043, + .0382502, -.1647640, .0916990, .1588445, -.2450158, + -.2191528, .6585999, .4488125}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -599,24 +599,24 @@ static const std::map k00heavy{ 7.399224, 6.128648, 2.600679, 1.754749}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - -.0117778, -.0041233, .0023670, -.0009353, -.7617137, - -.3747002, .1735450, -.0590199, -.2549446, -.2722306, - .1859051, -.0714562, -.0223334, -.1611394, .2449422, - -.1080914, .0155142, 1.1079101, -.8751312, .3491886, - -.0036625, .2797576, -.4421369, .1669613, .0010064, - -.0000781, 1.1289997, -.5100191, -.0002539, .0012103, - .3050669, -.2681361, .0000541, -.0001777, .0091511, - .8166134, -.0000221, .0000658, -.0021527, .3902818}, + -.0117778, -.7617137, -.2549446, -.0223334, .0155142, + -.0036625, .0010064, -.0002539, .0000541, -.0000221, + -.0041233, -.3747002, -.2722306, -.1611394, 1.1079101, + .2797576, -.0000781, .0012103, -.0001777, .0000658, + .0023670, .1735450, .1859051, .2449422, -.8751312, + -.4421369, 1.1289997, .3050669, .0091511, -.0021527, + -.0009353, -.0590199, -.0714562, -.1080914, .3491886, + .1669613, -.5100191, -.2681361, .8166134, .3902818}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{39.027658, 21.857710, 17.561048, 12.522999, 9.746916, 6.446731, 4.199686}, std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector{.0052766, -.0018367, .4336767, -.2060677, - .4838806, -.2337758, .1616225, -.1135126, - -.0008665, .4720152, .0018418, .6290323, - -.0000649, .1150725}, + std::vector{.0052766, .4336767, .4838806, .1616225, + -.0008665, .0018418, -.0000649, -.0018367, + -.2060677, -.2337758, -.1135126, .4720152, + .6290323, .1150725}, std::vector{5, 5}, std::vector{5, 5}), SlaterTypeAtomicShell( 3, @@ -645,22 +645,22 @@ static const std::map k00heavy{ .960339, .672792}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .0420691, .0127455, -.0047526, .0008158, -.0006954, - .0000720, .9525147, -.3529691, .1611296, -.0749927, - .0296509, -.0076424, .0075650, -.2433260, .1246522, - -.0639987, .0241160, -.0065899, .0018127, 1.0631018, - -.5333925, .2658271, -.1019239, .0273059, -.0012151, - .1928545, -.3878813, .2019952, -.0830467, .0211034, - .0010492, .0173924, .3944648, .2180020, -.1230900, - .0377354, -.0008261, -.0084947, .9061253, -1.3635768, - .6247937, -.1725984, .0002810, .0009599, .0442898, - 1.0571236, -.3808640, .1024853, -.0002049, -.0007538, - -.0207889, .3667872, -.5910739, .1735755, .0000547, - .0001965, .0032025, .0076058, .9236428, -.2672035, - -.0000322, -.0001073, -.0017757, -.0015560, .3786176, - -.2292665, .0000079, .0000255, .0003860, .0002614, - -.0009589, .6108239, -.0000042, -.0000134, -.0002006, - -.0001249, .0005687, .5067429}, + .0420691, .9525147, .0075650, .0018127, -.0012151, + .0010492, -.0008261, .0002810, -.0002049, .0000547, + -.0000322, .0000079, -.0000042, .0127455, -.3529691, + -.2433260, 1.0631018, .1928545, .0173924, -.0084947, + .0009599, -.0007538, .0001965, -.0001073, .0000255, + -.0000134, -.0047526, .1611296, .1246522, -.5333925, + -.3878813, .3944648, .9061253, .0442898, -.0207889, + .0032025, -.0017757, .0003860, -.0002006, .0008158, + -.0749927, -.0639987, .2658271, .2019952, .2180020, + -1.3635768, 1.0571236, .3667872, .0076058, -.0015560, + .0002614, -.0001249, -.0006954, .0296509, .0241160, + -.1019239, -.0830467, -.1230900, .6247937, -.3808640, + -.5910739, .9236428, .3786176, -.0009589, .0005687, + .0000720, -.0076424, -.0065899, .0273059, .0211034, + .0377354, -.1725984, .1024853, .1735755, -.2672035, + -.2292665, .6108239, .5067429}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -670,14 +670,14 @@ static const std::map k00heavy{ 7.661230, 6.362660, 2.703895, 1.822405}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - -.0107638, -.0037609, .0021707, -.0008905, -.7530522, - -.3712357, .1731237, -.0607787, -.2644268, -.2695431, - .1816029, -.0726016, -.0232697, -.1395232, .2230787, - -.1059017, .0156807, 1.1051456, -.8724022, .3667072, - -.0040411, .2563903, -.4477478, .1675361, .0012300, - -.0029274, 1.1346508, -.5211082, -.0003029, .0017308, - .3269394, -.3039613, .0000604, -.0002516, .0093536, - .8732748, -.0000245, .0000884, -.0021750, .3499930}, + -.0107638, -.7530522, -.2644268, -.0232697, .0156807, + -.0040411, .0012300, -.0003029, .0000604, -.0000245, + -.0037609, -.3712357, -.2695431, -.1395232, 1.1051456, + .2563903, -.0029274, .0017308, -.0002516, .0000884, + .0021707, .1731237, .1816029, .2230787, -.8724022, + -.4477478, 1.1346508, .3269394, .0093536, -.0021750, + -.0008905, -.0607787, -.0726016, -.1059017, .3667072, + .1675361, -.5211082, -.3039613, .8732748, .3499930}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -685,13 +685,13 @@ static const std::map k00heavy{ 9.278723, 6.234138, 3.901196, 2.198174, 1.221245}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector{.0058312, -.0022044, .0007132, .4511434, - -.2162180, .0525862, .5051879, -.2541038, - .0679004, .1405776, -.0324071, -.0155780, - -.0234851, .5331148, -.1157790, .0048487, - .5676620, -.2227439, -.0008887, .0610118, - .1736178, .0002546, -.0017668, .6154078, - -.0000519, .0005846, .4040166}, + std::vector{.0058312, .4511434, .5051879, .1405776, + -.0234851, .0048487, -.0008887, .0002546, + -.0000519, -.0022044, -.2162180, -.2541038, + -.0324071, .5331148, .5676620, .0610118, + -.0017668, .0005846, .0007132, .0525862, + .0679004, -.0155780, -.1157790, -.2227439, + .1736178, .6154078, .4040166}, std::vector{5, 5, 1}, std::vector{5, 5, 0}), SlaterTypeAtomicShell( 3, @@ -720,22 +720,22 @@ static const std::map k00heavy{ .897151, .638579}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .0452054, .0136258, -.0050593, .0009068, -.0007520, - .0000358, .9499453, -.3548982, .1622609, -.0753986, - .0289568, -.0070193, .0067962, -.2438222, .1254358, - -.0643232, .0234413, -.0061792, .0019517, 1.0702648, - -.5386782, .2681317, -.0995665, .0255178, -.0013129, - .1867396, -.3907340, .2034375, -.0812468, .0192677, - .0011244, .0163019, .3943828, .2148288, -.1166801, - .0352488, -.0008721, -.0077514, .9117981, -1.3650382, - .6043303, -.1598223, .0002783, .0008069, .0428487, - .9739416, -.3466537, .0922544, -.0001927, -.0006163, - -.0184814, .4528382, -.5667808, .1509373, .0000474, - .0001480, .0026016, .0076038, .8621931, -.2266379, - -.0000278, -.0000800, -.0014516, -.0015951, .4046273, - -.2229462, .0000071, .0000197, .0003282, .0002707, - -.0015104, .6582115, -.0000040, -.0000111, -.0001840, - -.0001415, .0008117, .4448412}, + .0452054, .9499453, .0067962, .0019517, -.0013129, + .0011244, -.0008721, .0002783, -.0001927, .0000474, + -.0000278, .0000071, -.0000040, .0136258, -.3548982, + -.2438222, 1.0702648, .1867396, .0163019, -.0077514, + .0008069, -.0006163, .0001480, -.0000800, .0000197, + -.0000111, -.0050593, .1622609, .1254358, -.5386782, + -.3907340, .3943828, .9117981, .0428487, -.0184814, + .0026016, -.0014516, .0003282, -.0001840, .0009068, + -.0753986, -.0643232, .2681317, .2034375, .2148288, + -1.3650382, .9739416, .4528382, .0076038, -.0015951, + .0002707, -.0001415, -.0007520, .0289568, .0234413, + -.0995665, -.0812468, -.1166801, .6043303, -.3466537, + -.5667808, .8621931, .4046273, -.0015104, .0008117, + .0000358, -.0070193, -.0061792, .0255178, .0192677, + .0352488, -.1598223, .0922544, .1509373, -.2266379, + -.2229462, .6582115, .4448412}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -745,24 +745,24 @@ static const std::map k00heavy{ 7.731577, 6.372903, 2.702424, 1.813396}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - -.0106348, -.0036890, .0021731, -.0008451, -.7549762, - -.3733774, .1737835, -.0585001, -.2623843, -.2685920, - .1845775, -.0693617, -.0224033, -.1312788, .2302509, - -.0989059, .0148464, 1.1033909, -.9025598, .3513294, - -.0037819, .2498091, -.4113325, .1567666, .0011143, - -.0021355, 1.1412611, -.5125455, -.0002743, .0015753, - .3045854, -.2594673, .0000575, -.0002137, .0088570, - .7981467, -.0000232, .0000794, -.0020157, .4043243}, + -.0106348, -.7549762, -.2623843, -.0224033, .0148464, + -.0037819, .0011143, -.0002743, .0000575, -.0000232, + -.0036890, -.3733774, -.2685920, -.1312788, 1.1033909, + .2498091, -.0021355, .0015753, -.0002137, .0000794, + .0021731, .1737835, .1845775, .2302509, -.9025598, + -.4113325, 1.1412611, .3045854, .0088570, -.0020157, + -.0008451, -.0585001, -.0693617, -.0989059, .3513294, + .1567666, -.5125455, -.2594673, .7981467, .4043243}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{40.387469, 22.687984, 18.290794, 13.044187, 10.138627, 6.712861, 4.356704}, std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector{.0050433, -.0017594, .4351764, -.2086718, - .4843027, -.2387275, .1588657, -.1056786, - -.0012129, .4812813, .0019648, .6223791, - -.0000206, .1096804}, + std::vector{.0050433, .4351764, .4843027, .1588657, + -.0012129, .0019648, -.0000206, -.0017594, + -.2086718, -.2387275, -.1056786, .4812813, + .6223791, .1096804}, std::vector{5, 5}, std::vector{5, 5}), SlaterTypeAtomicShell( 3, @@ -792,22 +792,22 @@ static const std::map k00heavy{ 0.645319}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0456124, 0.0138031, -0.0051222, 0.0009207, -0.0007742, - 0.0000434, 0.9496808, -0.3554674, 0.1628540, -0.0757814, - 0.0290014, -0.0069760, 0.0065964, -0.2440576, 0.1258387, - -0.0646217, 0.0234188, -0.0061130, 0.0019682, 1.0763439, - -0.5428898, 0.2706353, -0.1000013, 0.0253974, -0.0013408, - 0.1804221, -0.3929768, 0.2048257, -0.0815748, 0.0192024, - 0.0011406, 0.0159297, 0.3862794, 0.2174741, -0.1164825, - 0.0346744, -0.0008745, -0.0074477, 0.9245936, -1.3728822, - 0.6039473, -0.1580676, 0.0002767, 0.0007724, 0.0431967, - 0.9482582, -0.3328408, 0.0875092, -0.0001893, -0.0005872, - -0.0183353, 0.4800065, -0.5720507, 0.1512232, 0.0000450, - 0.0001371, 0.0024917, 0.0078998, 0.8671143, -0.2273023, - -0.0000266, -0.0000745, -0.0014010, -0.0017609, 0.3940960, - -0.2162505, 0.0000069, 0.0000188, 0.0003255, 0.0003075, - -0.0017677, 0.6464777, -0.0000039, -0.0000106, -0.0001816, - -0.0001606, 0.0009200, 0.4559743}, + 0.0456124, 0.9496808, 0.0065964, 0.0019682, -0.0013408, + 0.0011406, -0.0008745, 0.0002767, -0.0001893, 0.0000450, + -0.0000266, 0.0000069, -0.0000039, 0.0138031, -0.3554674, + -0.2440576, 1.0763439, 0.1804221, 0.0159297, -0.0074477, + 0.0007724, -0.0005872, 0.0001371, -0.0000745, 0.0000188, + -0.0000106, -0.0051222, 0.1628540, 0.1258387, -0.5428898, + -0.3929768, 0.3862794, 0.9245936, 0.0431967, -0.0183353, + 0.0024917, -0.0014010, 0.0003255, -0.0001816, 0.0009207, + -0.0757814, -0.0646217, 0.2706353, 0.2048257, 0.2174741, + -1.3728822, 0.9482582, 0.4800065, 0.0078998, -0.0017609, + 0.0003075, -0.0001606, -0.0007742, 0.0290014, 0.0234188, + -0.1000013, -0.0815748, -0.1164825, 0.6039473, -0.3328408, + -0.5720507, 0.8671143, 0.3940960, -0.0017677, 0.0009200, + 0.0000434, -0.0069760, -0.0061130, 0.0253974, 0.0192024, + 0.0346744, -0.1580676, 0.0875092, 0.1512232, -0.2273023, + -0.2162505, 0.6464777, 0.4559743}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -817,14 +817,14 @@ static const std::map k00heavy{ 2.749806, 1.839803}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - -0.0104042, -0.0036024, 0.0021261, -0.0008202, -0.7565815, - -0.3751913, 0.1750186, -0.0585701, -0.2607540, -0.2694833, - 0.1867129, -0.0694616, -0.0214832, -0.1283118, 0.2316143, - -0.0976878, 0.0138536, 1.1055833, -0.9162493, 0.3520368, - -0.0035127, 0.2464471, -0.4015155, 0.1541107, 0.0010424, - -0.0022252, 1.1447599, -0.5132046, -0.0002533, 0.0015820, - 0.3002177, -0.2526782, 0.0000528, -0.0002079, 0.0086526, - 0.7902752, -0.0000212, 0.0000770, -0.0019415, 0.4098413}, + -0.0104042, -0.7565815, -0.2607540, -0.0214832, 0.0138536, + -0.0035127, 0.0010424, -0.0002533, 0.0000528, -0.0000212, + -0.0036024, -0.3751913, -0.2694833, -0.1283118, 1.1055833, + 0.2464471, -0.0022252, 0.0015820, -0.0002079, 0.0000770, + 0.0021261, 0.1750186, 0.1867129, 0.2316143, -0.9162493, + -0.4015155, 1.1447599, 0.3002177, 0.0086526, -0.0019415, + -0.0008202, -0.0585701, -0.0694616, -0.0976878, 0.3520368, + 0.1541107, -0.5132046, -0.2526782, 0.7902752, 0.4098413}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -832,9 +832,9 @@ static const std::map k00heavy{ 10.318990, 6.838979, 4.431722}, std::vector{3, 3, 4, 4, 4, 4, 4}, std::vector{ - 0.0047386, -0.0016462, 0.4338284, -0.2087639, 0.4838213, - -0.2407385, 0.1597852, -0.1008913, -0.0004311, 0.4844709, - 0.0019629, 0.6180159, 0.0000036, 0.1070867}, + 0.0047386, 0.4338284, 0.4838213, 0.1597852, -0.0004311, + 0.0019629, 0.0000036, -0.0016462, -0.2087639, -0.2407385, + -0.1008913, 0.4844709, 0.6180159, 0.1070867}, std::vector{5, 5}, std::vector{5, 5}), SlaterTypeAtomicShell( 3, @@ -863,22 +863,22 @@ static const std::map k00heavy{ .914799, .647160}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .0483583, .0146698, -.0053234, .0009448, -.0007785, - .0000274, .9473867, -.3572651, .1637502, -.0762302, - .0290376, -.0069061, .0059912, -.2445157, .1269166, - -.0653208, .0236160, -.0061358, .0020644, 1.0873835, - -.5509785, .2751828, -.1013500, .0255711, -.0014304, - .1700867, -.3967369, .2066239, -.0817966, .0189805, - .0011756, .0140956, .3865806, .1935223, -.1057265, - .0317524, -.0008685, -.0060929, .9349763, -1.3552079, - .5939760, -.1543042, .0002780, .0005810, .0415528, - .9751924, -.3528306, .0925957, -.0001905, -.0004634, - -.0174159, .4539978, -.5509131, .1434569, .0000472, - .0001153, .0024777, .0072734, .8306542, -.2126818, - -.0000272, -.0000605, -.0013585, -.0014130, .4313372, - -.2242576, .0000068, .0000146, .0002998, .0002387, - -.0009608, .6537366, -.0000039, -.0000083, -.0001686, - -.0001250, .0005702, .4460854}, + .0483583, .9473867, .0059912, .0020644, -.0014304, + .0011756, -.0008685, .0002780, -.0001905, .0000472, + -.0000272, .0000068, -.0000039, .0146698, -.3572651, + -.2445157, 1.0873835, .1700867, .0140956, -.0060929, + .0005810, -.0004634, .0001153, -.0000605, .0000146, + -.0000083, -.0053234, .1637502, .1269166, -.5509785, + -.3967369, .3865806, .9349763, .0415528, -.0174159, + .0024777, -.0013585, .0002998, -.0001686, .0009448, + -.0762302, -.0653208, .2751828, .2066239, .1935223, + -1.3552079, .9751924, .4539978, .0072734, -.0014130, + .0002387, -.0001250, -.0007785, .0290376, .0236160, + -.1013500, -.0817966, -.1057265, .5939760, -.3528306, + -.5509131, .8306542, .4313372, -.0009608, .0005702, + .0000274, -.0069061, -.0061358, .0255711, .0189805, + .0317524, -.1543042, .0925957, .1434569, -.2126818, + -.2242576, .6537366, .4460854}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -888,24 +888,24 @@ static const std::map k00heavy{ 8.055475, 6.614935, 2.795860, 1.865851}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - -.0102617, -.0035312, .0021014, -.0008060, -.7580560, - -.3769851, .1761713, -.0586073, -.2591686, -.2691004, - .1878514, -.0694273, -.0208891, -.1227144, .2306072, - -.0965567, .0132584, 1.1111100, -.9323641, .3557015, - -.0034159, .2370956, -.3936912, .1506828, .0010577, - -.0035498, 1.1471586, -.5109746, -.0002506, .0018335, - .3051253, -.2509516, .0000515, -.0002393, .0086517, - .7824373, -.0000207, .0000896, -.0019296, .4148456}, + -.0102617, -.7580560, -.2591686, -.0208891, .0132584, + -.0034159, .0010577, -.0002506, .0000515, -.0000207, + -.0035312, -.3769851, -.2691004, -.1227144, 1.1111100, + .2370956, -.0035498, .0018335, -.0002393, .0000896, + .0021014, .1761713, .1878514, .2306072, -.9323641, + -.3936912, 1.1471586, .3051253, .0086517, -.0019296, + -.0008060, -.0586073, -.0694273, -.0965567, .3557015, + .1506828, -.5109746, -.2509516, .7824373, .4148456}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{42.149351, 23.588381, 19.082168, 13.653646, 10.485149, 6.956310, 4.500166}, std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector{.0045106, -.0015664, .4332153, -.2091486, - .4836694, -.2429797, .1599460, -.0949831, - -.0000752, .4890742, .0019829, .6125045, - .0000215, .1037768}, + std::vector{.0045106, .4332153, .4836694, .1599460, + -.0000752, .0019829, .0000215, -.0015664, + -.2091486, -.2429797, -.0949831, .4890742, + .6125045, .1037768}, std::vector{5, 5}, std::vector{5, 5}), SlaterTypeAtomicShell( 3, @@ -934,22 +934,22 @@ static const std::map k00heavy{ .928801, .654626}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .0485327, .0148697, -.0053451, .0009742, -.0008132, - .0000424, .9473026, -.3578143, .1642338, -.0765923, - .0290884, -.0068744, .0058697, -.2448440, .1274811, - -.0656094, .0235773, -.0060613, .0020520, 1.0938547, - -.5556567, .2777018, -.1017614, .0254395, -.0014402, - .1634661, -.3991710, .2085325, -.0824307, .0190296, - .0011818, .0137503, .3885230, .1902680, -.1029788, - .0305394, -.0008654, -.0058781, .9384419, -1.3586755, - .5916649, -.1521397, .0002750, .0005687, .0416494, - .9392049, -.3328291, .0861686, -.0001851, -.0004488, - -.0170165, .4924208, -.5615885, .1455416, .0000437, - .0001073, .0022935, .0076897, .8476603, -.2177604, - -.0000256, -.0000571, -.0012783, -.0016570, .4077025, - -.2139872, .0000066, .0000144, .0002947, .0002905, - -.0015197, .6387876, -.0000037, -.0000081, -.0001643, - -.0001516, .0008116, .4611723}, + .0485327, .9473026, .0058697, .0020520, -.0014402, + .0011818, -.0008654, .0002750, -.0001851, .0000437, + -.0000256, .0000066, -.0000037, .0148697, -.3578143, + -.2448440, 1.0938547, .1634661, .0137503, -.0058781, + .0005687, -.0004488, .0001073, -.0000571, .0000144, + -.0000081, -.0053451, .1642338, .1274811, -.5556567, + -.3991710, .3885230, .9384419, .0416494, -.0170165, + .0022935, -.0012783, .0002947, -.0001643, .0009742, + -.0765923, -.0656094, .2777018, .2085325, .1902680, + -1.3586755, .9392049, .4924208, .0076897, -.0016570, + .0002905, -.0001516, -.0008132, .0290884, .0235773, + -.1017614, -.0824307, -.1029788, .5916649, -.3328291, + -.5615885, .8476603, .4077025, -.0015197, .0008116, + .0000424, -.0068744, -.0060613, .0254395, .0190296, + .0305394, -.1521397, .0861686, .1455416, -.2177604, + -.2139872, .6387876, .4611723}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -959,24 +959,24 @@ static const std::map k00heavy{ 8.181173, 6.710377, 2.843177, 1.891215}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - -.0100085, -.0034223, .0020480, -.0007816, -.7592956, - -.3785849, .1772395, -.0586251, -.2579810, -.2686831, - .1892615, -.0692608, -.0201252, -.1158590, .2303926, - -.0947614, .0124806, 1.1102095, -.9471917, .3567340, - -.0032226, .2316312, -.3773797, .1459313, .0010046, - -.0035060, 1.1517595, -.5129247, -.0002378, .0017996, - .2965331, -.2426016, .0000490, -.0002289, .0083375, - .7757857, -.0000195, .0000850, -.0018204, .4197790}, + -.0100085, -.7592956, -.2579810, -.0201252, .0124806, + -.0032226, .0010046, -.0002378, .0000490, -.0000195, + -.0034223, -.3785849, -.2686831, -.1158590, 1.1102095, + .2316312, -.0035060, .0017996, -.0002289, .0000850, + .0020480, .1772395, .1892615, .2303926, -.9471917, + -.3773797, 1.1517595, .2965331, .0083375, -.0018204, + -.0007816, -.0586251, -.0692608, -.0947614, .3567340, + .1459313, -.5129247, -.2426016, .7757857, .4197790}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{42.909407, 24.019173, 19.467034, 13.956931, 10.665832, 7.079897, 4.572507}, std::vector{3, 3, 4, 4, 4, 4, 4}, - std::vector{.0043587, -.0015138, .4330911, -.2097478, - .4827766, -.2446104, .1599957, -.0905378, - .0005929, .4925467, .0019566, .6084119, - .0000476, .1013647}, + std::vector{.0043587, .4330911, .4827766, .1599957, + .0005929, .0019566, .0000476, -.0015138, + -.2097478, -.2446104, -.0905378, .4925467, + .6084119, .1013647}, std::vector{5, 5}, std::vector{5, 5}), SlaterTypeAtomicShell( 3, @@ -1006,22 +1006,22 @@ static const std::map k00heavy{ 0.657290}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0525804, 0.0160166, -0.0057355, 0.0010537, -0.0008459, - 0.0000341, 0.9438281, -0.3600923, 0.1654252, -0.0771179, - 0.0291599, -0.0068199, 0.0050971, -0.2454348, 0.1283859, - -0.0662482, 0.0237378, -0.0060733, 0.0021914, 1.1014411, - -0.5613504, 0.2810609, -0.1026282, 0.0254939, -0.0015530, - 0.1573033, -0.4044470, 0.2107338, -0.0827698, 0.0188759, - 0.0012376, 0.0122290, 0.3848124, 0.1755639, -0.0962917, - 0.0286524, -0.0008732, -0.0048104, 0.9515652, -1.3483489, - 0.5847885, -0.1492318, 0.0002784, 0.0004004, 0.0406966, - 0.9606634, -0.3483497, 0.0898065, -0.0001877, -0.0003404, - -0.0165209, 0.4708714, -0.5433794, 0.1391390, 0.0000456, - 0.0000863, 0.0023078, 0.0072091, 0.8214232, -0.2074243, - -0.0000262, -0.0000443, -0.0012604, -0.0013995, 0.4339192, - -0.2185653, 0.0000066, 0.0000108, 0.0002816, 0.0002416, - -0.0010068, 0.6423859, -0.0000037, -0.0000061, -0.0001578, - -0.0001263, 0.0005962, 0.4555841}, + 0.0525804, 0.9438281, 0.0050971, 0.0021914, -0.0015530, + 0.0012376, -0.0008732, 0.0002784, -0.0001877, 0.0000456, + -0.0000262, 0.0000066, -0.0000037, 0.0160166, -0.3600923, + -0.2454348, 1.1014411, 0.1573033, 0.0122290, -0.0048104, + 0.0004004, -0.0003404, 0.0000863, -0.0000443, 0.0000108, + -0.0000061, -0.0057355, 0.1654252, 0.1283859, -0.5613504, + -0.4044470, 0.3848124, 0.9515652, 0.0406966, -0.0165209, + 0.0023078, -0.0012604, 0.0002816, -0.0001578, 0.0010537, + -0.0771179, -0.0662482, 0.2810609, 0.2107338, 0.1755639, + -1.3483489, 0.9606634, 0.4708714, 0.0072091, -0.0013995, + 0.0002416, -0.0001263, -0.0008459, 0.0291599, 0.0237378, + -0.1026282, -0.0827698, -0.0962917, 0.5847885, -0.3483497, + -0.5433794, 0.8214232, 0.4339192, -0.0010068, 0.0005962, + 0.0000341, -0.0068199, -0.0060733, 0.0254939, 0.0188759, + 0.0286524, -0.1492318, 0.0898065, 0.1391390, -0.2074243, + -0.2185653, 0.6423859, 0.4555841}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1031,14 +1031,14 @@ static const std::map k00heavy{ 2.888972, 1.916143}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - -0.0098169, -0.0033363, 0.0020084, -0.0007630, -0.7605188, - -0.3801560, 0.1782536, -0.0586071, -0.2567408, -0.2680982, - 0.1902134, -0.0690668, -0.0194750, -0.1091917, 0.2289664, - -0.0931514, 0.0118209, 1.1116932, -0.9612153, 0.3587369, - -0.0030762, 0.2243828, -0.3646879, 0.1414263, 0.0009821, - -0.0041181, 1.1548834, -0.5123905, -0.0002295, 0.0018951, - 0.2942109, -0.2375736, 0.0000469, -0.0002376, 0.0081770, - 0.7686428, -0.0000186, 0.0000881, -0.0017617, 0.4247497}, + -0.0098169, -0.7605188, -0.2567408, -0.0194750, 0.0118209, + -0.0030762, 0.0009821, -0.0002295, 0.0000469, -0.0000186, + -0.0033363, -0.3801560, -0.2680982, -0.1091917, 1.1116932, + 0.2243828, -0.0041181, 0.0018951, -0.0002376, 0.0000881, + 0.0020084, 0.1782536, 0.1902134, 0.2289664, -0.9612153, + -0.3646879, 1.1548834, 0.2942109, 0.0081770, -0.0017617, + -0.0007630, -0.0586071, -0.0690668, -0.0931514, 0.3587369, + 0.1414263, -0.5123905, -0.2375736, 0.7686428, 0.4247497}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1046,9 +1046,9 @@ static const std::map k00heavy{ 10.868032, 7.213810, 4.653229}, std::vector{3, 3, 4, 4, 4, 4, 4}, std::vector{ - 0.0042963, -0.0014923, 0.4343149, -0.2109784, 0.4830166, - -0.2465645, 0.1584186, -0.0872883, 0.0001377, 0.4951290, - 0.0020536, 0.6061138, 0.0000566, 0.1004010}, + 0.0042963, 0.4343149, 0.4830166, 0.1584186, 0.0001377, + 0.0020536, 0.0000566, -0.0014923, -0.2109784, -0.2465645, + -0.0872883, 0.4951290, 0.6061138, 0.1004010}, std::vector{5, 5}, std::vector{5, 5}), SlaterTypeAtomicShell( 3, @@ -1078,22 +1078,22 @@ static const std::map k00heavy{ 0.661442}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0549290, 0.0167699, -0.0059576, 0.0011190, -0.0008872, - 0.0000427, 0.9418238, -0.3616179, 0.1662702, -0.0775525, - 0.0292132, -0.0067844, 0.0046308, -0.2459661, 0.1291897, - -0.0667207, 0.0237863, -0.0060366, 0.0022641, 1.1081762, - -0.5664495, 0.2838694, -0.1031639, 0.0254316, -0.0016239, - 0.1514344, -0.4090233, 0.2131653, -0.0833987, 0.0188934, - 0.0012787, 0.0112489, 0.3872147, 0.1647104, -0.0907385, - 0.0268814, -0.0008808, -0.0041856, 0.9572081, -1.3432210, - 0.5792017, -0.1465111, 0.0002803, 0.0003093, 0.0401699, - 0.9508381, -0.3444946, 0.0879407, -0.0001872, -0.0002793, - -0.0159956, 0.4818862, -0.5405242, 0.1375085, 0.0000450, - 0.0000720, 0.0022075, 0.0071813, 0.8180796, -0.2055766, - -0.0000259, -0.0000364, -0.0012057, -0.0014008, 0.4334979, - -0.2151780, 0.0000065, 0.0000090, 0.0002710, 0.0002435, - -0.0009986, 0.6397761, -0.0000037, -0.0000051, -0.0001517, - -0.0001272, 0.0005900, 0.4572937}, + 0.0549290, 0.9418238, 0.0046308, 0.0022641, -0.0016239, + 0.0012787, -0.0008808, 0.0002803, -0.0001872, 0.0000450, + -0.0000259, 0.0000065, -0.0000037, 0.0167699, -0.3616179, + -0.2459661, 1.1081762, 0.1514344, 0.0112489, -0.0041856, + 0.0003093, -0.0002793, 0.0000720, -0.0000364, 0.0000090, + -0.0000051, -0.0059576, 0.1662702, 0.1291897, -0.5664495, + -0.4090233, 0.3872147, 0.9572081, 0.0401699, -0.0159956, + 0.0022075, -0.0012057, 0.0002710, -0.0001517, 0.0011190, + -0.0775525, -0.0667207, 0.2838694, 0.2131653, 0.1647104, + -1.3432210, 0.9508381, 0.4818862, 0.0071813, -0.0014008, + 0.0002435, -0.0001272, -0.0008872, 0.0292132, 0.0237863, + -0.1031639, -0.0833987, -0.0907385, 0.5792017, -0.3444946, + -0.5405242, 0.8180796, 0.4334979, -0.0009986, 0.0005900, + 0.0000427, -0.0067844, -0.0060366, 0.0254316, 0.0188934, + 0.0268814, -0.1465111, 0.0879407, 0.1375085, -0.2055766, + -0.2151780, 0.6397761, 0.4572937}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1103,14 +1103,14 @@ static const std::map k00heavy{ 2.933562, 1.939912}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - -0.0095943, -0.0032402, 0.0019622, -0.0007424, -0.7619618, - -0.3817906, 0.1792671, -0.0585690, -0.2553492, -0.2678048, - 0.1914424, -0.0689512, -0.0186672, -0.1033437, 0.2283450, - -0.0917991, 0.0110206, 1.1127560, -0.9749620, 0.3604070, - -0.0028627, 0.2185524, -0.3511139, 0.1366692, 0.0009302, - -0.0045317, 1.1577139, -0.5118509, -0.0002145, 0.0019558, - 0.2899645, -0.2316146, 0.0000436, -0.0002431, 0.0079605, - 0.7618048, -0.0000172, 0.0000900, -0.0016886, 0.4294879}, + -0.0095943, -0.7619618, -0.2553492, -0.0186672, 0.0110206, + -0.0028627, 0.0009302, -0.0002145, 0.0000436, -0.0000172, + -0.0032402, -0.3817906, -0.2678048, -0.1033437, 1.1127560, + 0.2185524, -0.0045317, 0.0019558, -0.0002431, 0.0000900, + 0.0019622, 0.1792671, 0.1914424, 0.2283450, -0.9749620, + -0.3511139, 1.1577139, 0.2899645, 0.0079605, -0.0016886, + -0.0007424, -0.0585690, -0.0689512, -0.0917991, 0.3604070, + 0.1366692, -0.5118509, -0.2316146, 0.7618048, 0.4294879}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1118,9 +1118,9 @@ static const std::map k00heavy{ 11.032791, 7.328845, 4.721620}, std::vector{3, 3, 4, 4, 4, 4, 4}, std::vector{ - 0.0041230, -0.0014343, 0.4346080, -0.2116265, 0.4834056, - -0.2488589, 0.1576035, -0.0811826, -0.0000537, 0.4992367, - 0.0021169, 0.6007440, 0.0000638, 0.0979458}, + 0.0041230, 0.4346080, 0.4834056, 0.1576035, -0.0000537, + 0.0021169, 0.0000638, -0.0014343, -0.2116265, -0.2488589, + -0.0811826, 0.4992367, 0.6007440, 0.0979458}, std::vector{5, 5}, std::vector{5, 5}), SlaterTypeAtomicShell( 3, @@ -1150,22 +1150,22 @@ static const std::map k00heavy{ 0.714282}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0576387, 0.0175358, -0.0061864, 0.0011281, -0.0008980, - 0.0001001, 0.9394633, -0.3631523, 0.1671104, -0.0780593, - 0.0300289, -0.0074363, 0.0041575, -0.2462672, 0.1298612, - -0.0673942, 0.0246178, -0.0064745, 0.0023438, 1.1156124, - -0.5718910, 0.2877386, -0.1070141, 0.0275966, -0.0017115, - 0.1444666, -0.4147604, 0.2154299, -0.0859171, 0.0209398, - 0.0013103, 0.0103281, 0.3794722, 0.1527775, -0.0878742, - 0.0262656, -0.0008633, -0.0035161, 0.9751955, -1.3356485, - 0.5894331, -0.1556477, 0.0002871, 0.0002214, 0.0404550, - 1.0165279, -0.3795159, 0.0986737, -0.0001989, -0.0002304, - -0.0170584, 0.4144969, -0.5440145, 0.1517480, 0.0000527, - 0.0000694, 0.0026226, 0.0065050, 0.8646575, -0.2360099, - -0.0000308, -0.0000355, -0.0014475, -0.0011621, 0.4084402, - -0.2254036, 0.0000075, 0.0000084, 0.0003134, 0.0001953, - -0.0001496, 0.5962871, -0.0000039, -0.0000044, -0.0001612, - -0.0000910, 0.0002725, 0.5160913}, + 0.0576387, 0.9394633, 0.0041575, 0.0023438, -0.0017115, + 0.0013103, -0.0008633, 0.0002871, -0.0001989, 0.0000527, + -0.0000308, 0.0000075, -0.0000039, 0.0175358, -0.3631523, + -0.2462672, 1.1156124, 0.1444666, 0.0103281, -0.0035161, + 0.0002214, -0.0002304, 0.0000694, -0.0000355, 0.0000084, + -0.0000044, -0.0061864, 0.1671104, 0.1298612, -0.5718910, + -0.4147604, 0.3794722, 0.9751955, 0.0404550, -0.0170584, + 0.0026226, -0.0014475, 0.0003134, -0.0001612, 0.0011281, + -0.0780593, -0.0673942, 0.2877386, 0.2154299, 0.1527775, + -1.3356485, 1.0165279, 0.4144969, 0.0065050, -0.0011621, + 0.0001953, -0.0000910, -0.0008980, 0.0300289, 0.0246178, + -0.1070141, -0.0859171, -0.0878742, 0.5894331, -0.3795159, + -0.5440145, 0.8646575, 0.4084402, -0.0001496, 0.0002725, + 0.0001001, -0.0074363, -0.0064745, 0.0275966, 0.0209398, + 0.0262656, -0.1556477, 0.0986737, 0.1517480, -0.2360099, + -0.2254036, 0.5962871, 0.5160913}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1175,14 +1175,14 @@ static const std::map k00heavy{ 3.013129, 2.003340}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - -0.0095090, -0.0032247, 0.0019176, -0.0007453, -0.7636049, - -0.3834107, 0.1808822, -0.0609848, -0.2534685, -0.2696530, - 0.1919663, -0.0719194, -0.0182926, -0.1052442, 0.2230951, - -0.0950623, 0.0105918, 1.1188188, -0.9702328, 0.3755839, - -0.0028147, 0.2181627, -0.3707397, 0.1434042, 0.0009634, - -0.0060900, 1.1592111, -0.5233215, -0.0002176, 0.0022206, - 0.3057180, -0.2583804, 0.0000424, -0.0002813, 0.0080667, - 0.8252859, -0.0000170, 0.0001016, -0.0017811, 0.3776873}, + -0.0095090, -0.7636049, -0.2534685, -0.0182926, 0.0105918, + -0.0028147, 0.0009634, -0.0002176, 0.0000424, -0.0000170, + -0.0032247, -0.3834107, -0.2696530, -0.1052442, 1.1188188, + 0.2181627, -0.0060900, 0.0022206, -0.0002813, 0.0001016, + 0.0019176, 0.1808822, 0.1919663, 0.2230951, -0.9702328, + -0.3707397, 1.1592111, 0.3057180, 0.0080667, -0.0017811, + -0.0007453, -0.0609848, -0.0719194, -0.0950623, 0.3755839, + 0.1434042, -0.5233215, -0.2583804, 0.8252859, 0.3776873}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1191,12 +1191,12 @@ static const std::map k00heavy{ 1.068929}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - 0.0231651, -0.0098965, 0.0018859, 0.5665592, -0.2801740, - 0.0567396, 0.4308225, -0.2340335, 0.0477682, 0.0576575, - 0.3727748, -0.0887625, -0.0106848, 0.6030118, -0.1436141, - 0.0040573, 0.1974776, -0.0376242, -0.0008520, 0.0070434, - 0.3235841, 0.0003061, -0.0003280, 0.5505619, -0.0000919, - 0.0001115, 0.3110526}, + 0.0231651, 0.5665592, 0.4308225, 0.0576575, -0.0106848, + 0.0040573, -0.0008520, 0.0003061, -0.0000919, -0.0098965, + -0.2801740, -0.2340335, 0.3727748, 0.6030118, 0.1974776, + 0.0070434, -0.0003280, 0.0001115, 0.0018859, 0.0567396, + 0.0477682, -0.0887625, -0.1436141, -0.0376242, 0.3235841, + 0.5505619, 0.3110526}, std::vector{5, 5, 1}, std::vector{5, 5, 0}), SlaterTypeAtomicShell( 3, @@ -1226,22 +1226,22 @@ static const std::map k00heavy{ 0.745946}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0593139, 0.0181258, -0.0062930, 0.0011268, -0.0008874, - 0.0001295, 0.9380112, -0.3643254, 0.1677130, -0.0785363, - 0.0307620, -0.0078179, 0.0038582, -0.2466302, 0.1306699, - -0.0680805, 0.0254374, -0.0067590, 0.0023776, 1.1234995, - -0.5778613, 0.2918173, -0.1108356, 0.0290275, -0.0017756, - 0.1369382, -0.4214634, 0.2185992, -0.0885928, 0.0222613, - 0.0013330, 0.0093819, 0.3801780, 0.1371865, -0.0834064, - 0.0249158, -0.0008402, -0.0029128, 0.9864267, -1.3270031, - 0.5983667, -0.1603694, 0.0002913, 0.0001369, 0.0402284, - 1.0890100, -0.4195729, 0.1091008, -0.0002098, -0.0001807, - -0.0178359, 0.3415474, -0.5495651, 0.1614450, 0.0000614, - 0.0000647, 0.0030870, 0.0056986, 0.8698370, -0.2485256, - -0.0000346, -0.0000315, -0.0016332, -0.0006965, 0.4330566, - -0.2348173, 0.0000078, 0.0000069, 0.0003241, 0.0001214, - 0.0009648, 0.5762309, -0.0000039, -0.0000034, -0.0001592, - -0.0000516, -0.0001201, 0.5417487}, + 0.0593139, 0.9380112, 0.0038582, 0.0023776, -0.0017756, + 0.0013330, -0.0008402, 0.0002913, -0.0002098, 0.0000614, + -0.0000346, 0.0000078, -0.0000039, 0.0181258, -0.3643254, + -0.2466302, 1.1234995, 0.1369382, 0.0093819, -0.0029128, + 0.0001369, -0.0001807, 0.0000647, -0.0000315, 0.0000069, + -0.0000034, -0.0062930, 0.1677130, 0.1306699, -0.5778613, + -0.4214634, 0.3801780, 0.9864267, 0.0402284, -0.0178359, + 0.0030870, -0.0016332, 0.0003241, -0.0001592, 0.0011268, + -0.0785363, -0.0680805, 0.2918173, 0.2185992, 0.1371865, + -1.3270031, 1.0890100, 0.3415474, 0.0056986, -0.0006965, + 0.0001214, -0.0000516, -0.0008874, 0.0307620, 0.0254374, + -0.1108356, -0.0885928, -0.0834064, 0.5983667, -0.4195729, + -0.5495651, 0.8698370, 0.4330566, 0.0009648, -0.0001201, + 0.0001295, -0.0078179, -0.0067590, 0.0290275, 0.0222613, + 0.0249158, -0.1603694, 0.1091008, 0.1614450, -0.2485256, + -0.2348173, 0.5762309, 0.5417487}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1251,14 +1251,14 @@ static const std::map k00heavy{ 3.121242, 2.075235}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - -0.0092422, -0.0031320, 0.0018434, -0.0007320, -0.7645456, - -0.3846335, 0.1823390, -0.0631584, -0.2525927, -0.2710027, - 0.1923718, -0.0746601, -0.0176393, -0.1042114, 0.2172157, - -0.0979404, 0.0098567, 1.1221942, -0.9668551, 0.3906723, - -0.0026615, 0.2167617, -0.3884827, 0.1478441, 0.0009600, - -0.0076668, 1.1618042, -0.5318386, -0.0002111, 0.0024633, - 0.3203760, -0.2871176, 0.0000389, -0.0003136, 0.0082773, - 0.8638762, -0.0000156, 0.0001076, -0.0017903, 0.3533917}, + -0.0092422, -0.7645456, -0.2525927, -0.0176393, 0.0098567, + -0.0026615, 0.0009600, -0.0002111, 0.0000389, -0.0000156, + -0.0031320, -0.3846335, -0.2710027, -0.1042114, 1.1221942, + 0.2167617, -0.0076668, 0.0024633, -0.0003136, 0.0001076, + 0.0018434, 0.1823390, 0.1923718, 0.2172157, -0.9668551, + -0.3884827, 1.1618042, 0.3203760, 0.0082773, -0.0017903, + -0.0007320, -0.0631584, -0.0746601, -0.0979404, 0.3906723, + 0.1478441, -0.5318386, -0.2871176, 0.8638762, 0.3533917}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1267,12 +1267,12 @@ static const std::map k00heavy{ 1.221170}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - 0.0211120, -0.0090204, 0.0019523, 0.5594538, -0.2785030, - 0.0632842, 0.4371224, -0.2399802, 0.0554542, 0.0616689, - 0.3585662, -0.0978792, -0.0122587, 0.6033008, -0.1583776, - 0.0047823, 0.2090239, -0.0579027, -0.0010781, 0.0081207, - 0.3372681, 0.0003847, -0.0004134, 0.5642177, -0.0001112, - 0.0001408, 0.2764801}, + 0.0211120, 0.5594538, 0.4371224, 0.0616689, -0.0122587, + 0.0047823, -0.0010781, 0.0003847, -0.0001112, -0.0090204, + -0.2785030, -0.2399802, 0.3585662, 0.6033008, 0.2090239, + 0.0081207, -0.0004134, 0.0001408, 0.0019523, 0.0632842, + 0.0554542, -0.0978792, -0.1583776, -0.0579027, 0.3372681, + 0.5642177, 0.2764801}, std::vector{5, 5, 2}, std::vector{5, 5, 0}), SlaterTypeAtomicShell( 3, @@ -1302,22 +1302,22 @@ static const std::map k00heavy{ 0.770646}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0567981, 0.0178020, -0.0061247, 0.0011110, -0.0008554, - 0.0001409, 0.9403201, -0.3638414, 0.1677265, -0.0788913, - 0.0313989, -0.0080830, 0.0041386, -0.2471379, 0.1312004, - -0.0684995, 0.0261277, -0.0069715, 0.0022758, 1.1291387, - -0.5819079, 0.2947295, -0.1141016, 0.0300936, -0.0017404, - 0.1308367, -0.4266372, 0.2218121, -0.0912585, 0.0232809, - 0.0012991, 0.0090526, 0.3815128, 0.1287125, -0.0819476, - 0.0244529, -0.0007993, -0.0026854, 0.9937583, -1.3260955, - 0.6100448, -0.1646856, 0.0002883, 0.0001092, 0.0405307, - 1.1468343, -0.4503988, 0.1167050, -0.0002159, -0.0001667, - -0.0188737, 0.2841795, -0.5680611, 0.1729182, 0.0000681, - 0.0000666, 0.0036098, 0.0054914, 0.8619316, -0.2544259, - -0.0000363, -0.0000304, -0.0017927, -0.0004315, 0.4752824, - -0.2455030, 0.0000075, 0.0000062, 0.0003258, 0.0000951, - 0.0018234, 0.5663814, -0.0000037, -0.0000030, -0.0001556, - -0.0000385, -0.0003877, 0.5538834}, + 0.0567981, 0.9403201, 0.0041386, 0.0022758, -0.0017404, + 0.0012991, -0.0007993, 0.0002883, -0.0002159, 0.0000681, + -0.0000363, 0.0000075, -0.0000037, 0.0178020, -0.3638414, + -0.2471379, 1.1291387, 0.1308367, 0.0090526, -0.0026854, + 0.0001092, -0.0001667, 0.0000666, -0.0000304, 0.0000062, + -0.0000030, -0.0061247, 0.1677265, 0.1312004, -0.5819079, + -0.4266372, 0.3815128, 0.9937583, 0.0405307, -0.0188737, + 0.0036098, -0.0017927, 0.0003258, -0.0001556, 0.0011110, + -0.0788913, -0.0684995, 0.2947295, 0.2218121, 0.1287125, + -1.3260955, 1.1468343, 0.2841795, 0.0054914, -0.0004315, + 0.0000951, -0.0000385, -0.0008554, 0.0313989, 0.0261277, + -0.1141016, -0.0912585, -0.0819476, 0.6100448, -0.4503988, + -0.5680611, 0.8619316, 0.4752824, 0.0018234, -0.0003877, + 0.0001409, -0.0080830, -0.0069715, 0.0300936, 0.0232809, + 0.0244529, -0.1646856, 0.1167050, 0.1729182, -0.2544259, + -0.2455030, 0.5663814, 0.5538834}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1327,14 +1327,14 @@ static const std::map k00heavy{ 3.241023, 2.154956}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - -0.0091316, -0.0031103, 0.0018059, -0.0007296, -0.7655184, - -0.3858427, 0.1838251, -0.0652326, -0.2514418, -0.2728045, - 0.1931644, -0.0772562, -0.0173825, -0.1056497, 0.2130961, - -0.1005102, 0.0095100, 1.1275494, -0.9648948, 0.4040978, - -0.0026350, 0.2166180, -0.4084622, 0.1537052, 0.0010025, - -0.0096886, 1.1666177, -0.5401288, -0.0002177, 0.0027781, - 0.3341146, -0.3158948, 0.0000384, -0.0003580, 0.0086087, - 0.8898631, -0.0000153, 0.0001168, -0.0017971, 0.3423313}, + -0.0091316, -0.7655184, -0.2514418, -0.0173825, 0.0095100, + -0.0026350, 0.0010025, -0.0002177, 0.0000384, -0.0000153, + -0.0031103, -0.3858427, -0.2728045, -0.1056497, 1.1275494, + 0.2166180, -0.0096886, 0.0027781, -0.0003580, 0.0001168, + 0.0018059, 0.1838251, 0.1931644, 0.2130961, -0.9648948, + -0.4084622, 1.1666177, 0.3341146, 0.0086087, -0.0017971, + -0.0007296, -0.0652326, -0.0772562, -0.1005102, 0.4040978, + 0.1537052, -0.5401288, -0.3158948, 0.8898631, 0.3423313}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1343,12 +1343,12 @@ static const std::map k00heavy{ 1.328980}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - 0.0211239, -0.0090616, 0.0021282, 0.5597205, -0.2808052, - 0.0689308, 0.4353746, -0.2418178, 0.0606280, 0.0629273, - 0.3538458, -0.1056734, -0.0127969, 0.6079660, -0.1711138, - 0.0051271, 0.2086217, -0.0713431, -0.0012124, 0.0082707, - 0.3548692, 0.0004205, -0.0003994, 0.5700377, -0.0001175, - 0.0001384, 0.2540052}, + 0.0211239, 0.5597205, 0.4353746, 0.0629273, -0.0127969, + 0.0051271, -0.0012124, 0.0004205, -0.0001175, -0.0090616, + -0.2808052, -0.2418178, 0.3538458, 0.6079660, 0.2086217, + 0.0082707, -0.0003994, 0.0001384, 0.0021282, 0.0689308, + 0.0606280, -0.1056734, -0.1711138, -0.0713431, 0.3548692, + 0.5700377, 0.2540052}, std::vector{5, 5, 3}, std::vector{5, 5, 0}), SlaterTypeAtomicShell( 3, @@ -1378,22 +1378,22 @@ static const std::map k00heavy{ 0.791160}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0563746, 0.0179315, -0.0060883, 0.0011494, -0.0008679, - 0.0001551, 0.9407545, -0.3641739, 0.1680118, -0.0793836, - 0.0320888, -0.0083004, 0.0041240, -0.2476125, 0.1318742, - -0.0689624, 0.0267751, -0.0071409, 0.0022443, 1.1346802, - -0.5862267, 0.2977056, -0.1172269, 0.0309572, -0.0017492, - 0.1254240, -0.4322737, 0.2259587, -0.0944222, 0.0242500, - 0.0013089, 0.0085821, 0.3903929, 0.1180749, -0.0790656, - 0.0235910, -0.0007912, -0.0024650, 0.9939518, -1.3257672, - 0.6209382, -0.1679155, 0.0002976, 0.0000847, 0.0408103, - 1.1897745, -0.4689246, 0.1202830, -0.0002311, -0.0001547, - -0.0198406, 0.2430628, -0.6005327, 0.1874570, 0.0000761, - 0.0000671, 0.0040284, 0.0059449, 0.8520441, -0.2581941, - -0.0000379, -0.0000283, -0.0018574, -0.0003658, 0.5216925, - -0.2551460, 0.0000073, 0.0000055, 0.0003118, 0.0001010, - 0.0024821, 0.5606967, -0.0000035, -0.0000026, -0.0001464, - -0.0000408, -0.0005842, 0.5601529}, + 0.0563746, 0.9407545, 0.0041240, 0.0022443, -0.0017492, + 0.0013089, -0.0007912, 0.0002976, -0.0002311, 0.0000761, + -0.0000379, 0.0000073, -0.0000035, 0.0179315, -0.3641739, + -0.2476125, 1.1346802, 0.1254240, 0.0085821, -0.0024650, + 0.0000847, -0.0001547, 0.0000671, -0.0000283, 0.0000055, + -0.0000026, -0.0060883, 0.1680118, 0.1318742, -0.5862267, + -0.4322737, 0.3903929, 0.9939518, 0.0408103, -0.0198406, + 0.0040284, -0.0018574, 0.0003118, -0.0001464, 0.0011494, + -0.0793836, -0.0689624, 0.2977056, 0.2259587, 0.1180749, + -1.3257672, 1.1897745, 0.2430628, 0.0059449, -0.0003658, + 0.0001010, -0.0000408, -0.0008679, 0.0320888, 0.0267751, + -0.1172269, -0.0944222, -0.0790656, 0.6209382, -0.4689246, + -0.6005327, 0.8520441, 0.5216925, 0.0024821, -0.0005842, + 0.0001551, -0.0083004, -0.0071409, 0.0309572, 0.0242500, + 0.0235910, -0.1679155, 0.1202830, 0.1874570, -0.2581941, + -0.2551460, 0.5606967, 0.5601529}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1403,14 +1403,14 @@ static const std::map k00heavy{ 3.362330, 2.236298}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - -0.0088709, -0.0030309, 0.0017307, -0.0007074, -0.7656930, - -0.3865866, 0.1851489, -0.0671632, -0.2512816, -0.2747749, - 0.1931407, -0.0793745, -0.0170537, -0.1065712, 0.2057719, - -0.1015169, 0.0090132, 1.1323161, -0.9560905, 0.4142291, - -0.0025931, 0.2171661, -0.4433922, 0.1641555, 0.0010549, - -0.0127777, 1.1720459, -0.5438365, -0.0002184, 0.0032033, - 0.3598858, -0.3508431, 0.0000360, -0.0004092, 0.0092493, - 0.9098035, -0.0000145, 0.0001284, -0.0018751, 0.3360113}, + -0.0088709, -0.7656930, -0.2512816, -0.0170537, 0.0090132, + -0.0025931, 0.0010549, -0.0002184, 0.0000360, -0.0000145, + -0.0030309, -0.3865866, -0.2747749, -0.1065712, 1.1323161, + 0.2171661, -0.0127777, 0.0032033, -0.0004092, 0.0001284, + 0.0017307, 0.1851489, 0.1931407, 0.2057719, -0.9560905, + -0.4433922, 1.1720459, 0.3598858, 0.0092493, -0.0018751, + -0.0007074, -0.0671632, -0.0793745, -0.1015169, 0.4142291, + 0.1641555, -0.5438365, -0.3508431, 0.9098035, 0.3360113}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1419,12 +1419,12 @@ static const std::map k00heavy{ 1.423574}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - 0.0192155, -0.0082510, 0.0020672, 0.5523440, -0.2789670, - 0.0726445, 0.4415082, -0.2479188, 0.0662618, 0.0672031, - 0.3360111, -0.1081430, -0.0142263, 0.6086477, -0.1802547, - 0.0056715, 0.2234136, -0.0888698, -0.0013207, 0.0094148, - 0.3701479, 0.0004539, -0.0005802, 0.5737241, -0.0001242, - 0.0001644, 0.2386444}, + 0.0192155, 0.5523440, 0.4415082, 0.0672031, -0.0142263, + 0.0056715, -0.0013207, 0.0004539, -0.0001242, -0.0082510, + -0.2789670, -0.2479188, 0.3360111, 0.6086477, 0.2234136, + 0.0094148, -0.0005802, 0.0001644, 0.0020672, 0.0726445, + 0.0662618, -0.1081430, -0.1802547, -0.0888698, 0.3701479, + 0.5737241, 0.2386444}, std::vector{5, 5, 4}, std::vector{5, 5, 0}), SlaterTypeAtomicShell( 3, @@ -1454,22 +1454,22 @@ static const std::map k00heavy{ .807746}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .0608749, .0192109, -.0064404, .0012762, -.0009445, - .0001750, .9367511, -.3665220, .1690527, -.0801299, - .0328811, -.0084767, .0034534, -.2481520, .1328665, - -.0696831, .0274705, -.0072893, .0023651, 1.1399561, - -.5909589, .3010568, -.1203448, .0316391, -.0018646, - .1219206, -.4403300, .2312138, -.0980775, .0251350, - .0014001, .0074216, .4040010, .1045431, -.0743190, - .0222123, -.0008264, -.0019718, .9915362, -1.3244010, - .6301334, -.1697214, .0003256, -.0000052, .0410669, - 1.2274202, -.4796200, .1209492, -.0002623, -.0000924, - -.0208435, .2074168, -.6433998, .2037938, .0000883, - .0000505, .0043834, .0071896, .8367429, -.2580699, - -.0000405, -.0000182, -.0018423, -.0004726, .5769620, - -.2655703, .0000073, .0000034, .0002864, .0001308, - .0031160, .5556794, -.0000035, -.0000016, -.0001334, - -.0000543, -.0007880, .5641748}, + .0608749, .9367511, .0034534, .0023651, -.0018646, + .0014001, -.0008264, .0003256, -.0002623, .0000883, + -.0000405, .0000073, -.0000035, .0192109, -.3665220, + -.2481520, 1.1399561, .1219206, .0074216, -.0019718, + -.0000052, -.0000924, .0000505, -.0000182, .0000034, + -.0000016, -.0064404, .1690527, .1328665, -.5909589, + -.4403300, .4040010, .9915362, .0410669, -.0208435, + .0043834, -.0018423, .0002864, -.0001334, .0012762, + -.0801299, -.0696831, .3010568, .2312138, .1045431, + -1.3244010, 1.2274202, .2074168, .0071896, -.0004726, + .0001308, -.0000543, -.0009445, .0328811, .0274705, + -.1203448, -.0980775, -.0743190, .6301334, -.4796200, + -.6433998, .8367429, .5769620, .0031160, -.0007880, + .0001750, -.0084767, -.0072893, .0316391, .0251350, + .0222123, -.1697214, .1209492, .2037938, -.2580699, + -.2655703, .5556794, .5641748}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1479,14 +1479,14 @@ static const std::map k00heavy{ 9.729731, 8.070798, 3.490619, 2.324200}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - .0087133, -.0029910, .0016831, -.0006958, .7667356, - -.3877729, .1866740, -.0690519, .2501406, -.2774777, - .1943937, -.0817402, .0167272, -.1104203, .2026724, - -.1032476, -.0086089, 1.1371397, -.9504868, .4231178, - .0025370, .2211445, -.4736898, .1743824, -.0010798, - -.0152577, 1.1779038, -.5488668, .0002179, .0035462, - .3778104, -.3813638, -.0000341, -.0004565, .0098565, - .9217272, .0000138, .0001373, -.0019205, .3380931}, + .0087133, .7667356, .2501406, .0167272, -.0086089, + .0025370, -.0010798, .0002179, -.0000341, .0000138, + -.0029910, -.3877729, -.2774777, -.1104203, 1.1371397, + .2211445, -.0152577, .0035462, -.0004565, .0001373, + .0016831, .1866740, .1943937, .2026724, -.9504868, + -.4736898, 1.1779038, .3778104, .0098565, -.0019205, + -.0006958, -.0690519, -.0817402, -.1032476, .4231178, + .1743824, -.5488668, -.3813638, .9217272, .3380931}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1494,13 +1494,13 @@ static const std::map k00heavy{ 9.341177, 6.767067, 4.115949, 2.531393, 1.525586}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector{.0154979, -.0066257, .0017658, .5364331, - -.2724478, .0744329, .4555213, -.2581266, - .0728879, .0756556, .3004991, -.1042631, - -.0169360, .5999957, -.1833925, .0064777, - .2622232, -.1152684, -.0014048, .0120350, - .3770492, .0004941, -.0011158, .5791345, - -.0001329, .0001970, .2292808}, + std::vector{.0154979, .5364331, .4555213, .0756556, + -.0169360, .0064777, -.0014048, .0004941, + -.0001329, -.0066257, -.2724478, -.2581266, + .3004991, .5999957, .2622232, .0120350, + -.0011158, .0001970, .0017658, .0744329, + .0728879, -.1042631, -.1833925, -.1152684, + .3770492, .5791345, .2292808}, std::vector{5, 5, 5}, std::vector{5, 5, 0}), SlaterTypeAtomicShell( 3, @@ -1530,22 +1530,22 @@ static const std::map k00heavy{ .828961}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .0560322, .0182442, -.0061114, .0013047, -.0009591, - .0001916, .9411707, -.3649413, .1687129, -.0804974, - .0334977, -.0086843, .0040197, -.2485958, .1329852, - -.0697031, .0278678, -.0074008, .0022058, 1.1423518, - -.5923818, .3022726, -.1225459, .0322926, -.0017615, - .1183385, -.4409395, .2342012, -.1010020, .0260813, - .0013422, .0080215, .4082128, .1060591, -.0764847, - .0227584, -.0008061, -.0022939, .9886494, -1.3352689, - .6450788, -.1742512, .0003351, .0000781, .0431779, - 1.2510503, -.4725326, .1166296, -.0002764, -.0001594, - -.0230068, .1858637, -.6945430, .2249225, .0000907, - .0000716, .0047499, .0092924, .8479381, -.2687433, - -.0000397, -.0000260, -.0019029, -.0008707, .5964143, - -.2689985, .0000069, .0000047, .0002848, .0001859, - .0033887, .5538469, -.0000033, -.0000022, -.0001303, - -.0000771, -.0008317, .5677691}, + .0560322, .9411707, .0040197, .0022058, -.0017615, + .0013422, -.0008061, .0003351, -.0002764, .0000907, + -.0000397, .0000069, -.0000033, .0182442, -.3649413, + -.2485958, 1.1423518, .1183385, .0080215, -.0022939, + .0000781, -.0001594, .0000716, -.0000260, .0000047, + -.0000022, -.0061114, .1687129, .1329852, -.5923818, + -.4409395, .4082128, .9886494, .0431779, -.0230068, + .0047499, -.0019029, .0002848, -.0001303, .0013047, + -.0804974, -.0697031, .3022726, .2342012, .1060591, + -1.3352689, 1.2510503, .1858637, .0092924, -.0008707, + .0001859, -.0000771, -.0009591, .0334977, .0278678, + -.1225459, -.1010020, -.0764847, .6450788, -.4725326, + -.6945430, .8479381, .5964143, .0033887, -.0008317, + .0001916, -.0086843, -.0074008, .0322926, .0260813, + .0227584, -.1742512, .1166296, .2249225, -.2687433, + -.2689985, .5538469, .5677691}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1555,14 +1555,14 @@ static const std::map k00heavy{ 10.007660, 8.311499, 3.613318, 2.404538}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - .0085965, -.0029679, .0016421, -.0006856, .7673270, - -.3887157, .1881006, -.0709106, .2493593, -.2799362, - .1951698, -.0837720, .0166413, -.1137471, .1984445, - -.1039109, -.0083861, 1.1411105, -.9426703, .4298548, - .0025608, .2254400, -.5088358, .1874653, -.0011390, - -.0181768, 1.1866300, -.5547657, .0002232, .0039013, - .3972597, -.4125104, -.0000330, -.0005007, .0104369, - .9402133, .0000136, .0001449, -.0019585, .3331557}, + .0085965, .7673270, .2493593, .0166413, -.0083861, + .0025608, -.0011390, .0002232, -.0000330, .0000136, + -.0029679, -.3887157, -.2799362, -.1137471, 1.1411105, + .2254400, -.0181768, .0039013, -.0005007, .0001449, + .0016421, .1881006, .1951698, .1984445, -.9426703, + -.5088358, 1.1866300, .3972597, .0104369, -.0019585, + -.0006856, -.0709106, -.0837720, -.1039109, .4298548, + .1874653, -.5547657, -.4125104, .9402133, .3331557}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1570,13 +1570,13 @@ static const std::map k00heavy{ 9.576954, 6.964384, 4.270338, 2.617713, 1.568701}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector{.0147734, -.0063355, .0017451, .5332993, - -.2727412, .0774501, .4571810, -.2619103, - .0768707, .0779981, .2909107, -.1055065, - -.0174478, .6086471, -.1940807, .0066873, - .2626230, -.1257365, -.0014442, .0118827, - .4032371, .0004824, -.0008396, .5725606, - -.0001297, .0002420, .2204363}, + std::vector{.0147734, .5332993, .4571810, .0779981, + -.0174478, .0066873, -.0014442, .0004824, + -.0001297, -.0063355, -.2727412, -.2619103, + .2909107, .6086471, .2626230, .0118827, + -.0008396, .0002420, .0017451, .0774501, + .0768707, -.1055065, -.1940807, -.1257365, + .4032371, .5725606, .2204363}, std::vector{5, 5, 5}, std::vector{5, 5, 1}), SlaterTypeAtomicShell( 3, @@ -1606,22 +1606,22 @@ static const std::map k00heavy{ 0.847928}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0575478, 0.0188356, -0.0062462, 0.0014064, -0.0010843, - 0.0002313, 0.9398472, -0.3660565, 0.1692949, -0.0811286, - 0.0342940, -0.0088831, 0.0037623, -0.2491259, 0.1337239, - -0.0702059, 0.0283241, -0.0074879, 0.0022281, 1.1461907, - -0.5958096, 0.3048080, -0.1249572, 0.0328172, -0.0017968, - 0.1154383, -0.4463345, 0.2390473, -0.1051792, 0.0271978, - 0.0013880, 0.0074219, 0.4224641, 0.0973735, -0.0719112, - 0.0213428, -0.0008335, -0.0020932, 0.9817089, -1.3393999, - 0.6537300, -0.1760109, 0.0003797, 0.0000516, 0.0456034, - 1.2621349, -0.4328908, 0.1012082, -0.0003174, -0.0001412, - -0.0253761, 0.1770200, -0.7636726, 0.2503733, 0.0000943, - 0.0000634, 0.0046183, 0.0124722, 0.8523744, -0.2752393, - -0.0000405, -0.0000219, -0.0018146, -0.0015888, 0.6094617, - -0.2685050, 0.0000069, 0.0000038, 0.0002607, 0.0002723, - 0.0037408, 0.5479532, -0.0000032, -0.0000018, -0.0001175, - -0.0001132, -0.0009311, 0.5742112}, + 0.0575478, 0.9398472, 0.0037623, 0.0022281, -0.0017968, + 0.0013880, -0.0008335, 0.0003797, -0.0003174, 0.0000943, + -0.0000405, 0.0000069, -0.0000032, 0.0188356, -0.3660565, + -0.2491259, 1.1461907, 0.1154383, 0.0074219, -0.0020932, + 0.0000516, -0.0001412, 0.0000634, -0.0000219, 0.0000038, + -0.0000018, -0.0062462, 0.1692949, 0.1337239, -0.5958096, + -0.4463345, 0.4224641, 0.9817089, 0.0456034, -0.0253761, + 0.0046183, -0.0018146, 0.0002607, -0.0001175, 0.0014064, + -0.0811286, -0.0702059, 0.3048080, 0.2390473, 0.0973735, + -1.3393999, 1.2621349, 0.1770200, 0.0124722, -0.0015888, + 0.0002723, -0.0001132, -0.0010843, 0.0342940, 0.0283241, + -0.1249572, -0.1051792, -0.0719112, 0.6537300, -0.4328908, + -0.7636726, 0.8523744, 0.6094617, 0.0037408, -0.0009311, + 0.0002313, -0.0088831, -0.0074879, 0.0328172, 0.0271978, + 0.0213428, -0.1760109, 0.1012082, 0.2503733, -0.2752393, + -0.2685050, 0.5479532, 0.5742112}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1631,14 +1631,14 @@ static const std::map k00heavy{ 3.740117, 2.489419}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - 0.0081514, -0.0028196, 0.0015418, -0.0006495, 0.7648176, - -0.3879687, 0.1886968, -0.0723548, 0.2521346, -0.2802834, - 0.1941492, -0.0845182, 0.0164528, -0.1084036, 0.1892031, - -0.1010856, -0.0077627, 1.1435486, -0.9405451, 0.4359814, - 0.0025114, 0.2224297, -0.5539556, 0.2049897, -0.0012187, - -0.0246838, 1.2171566, -0.5678673, 0.0002196, 0.0045298, - 0.4181399, -0.4443678, -0.0000299, -0.0005710, 0.0110103, - 0.9524221, 0.0000125, 0.0001600, -0.0019747, 0.3342233}, + 0.0081514, 0.7648176, 0.2521346, 0.0164528, -0.0077627, + 0.0025114, -0.0012187, 0.0002196, -0.0000299, 0.0000125, + -0.0028196, -0.3879687, -0.2802834, -0.1084036, 1.1435486, + 0.2224297, -0.0246838, 0.0045298, -0.0005710, 0.0001600, + 0.0015418, 0.1886968, 0.1941492, 0.1892031, -0.9405451, + -0.5539556, 1.2171566, 0.4181399, 0.0110103, -0.0019747, + -0.0006495, -0.0723548, -0.0845182, -0.1010856, 0.4359814, + 0.2049897, -0.5678673, -0.4443678, 0.9524221, 0.3342233}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1647,12 +1647,12 @@ static const std::map k00heavy{ 1.639544}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - 0.0138156, -0.0059367, 0.0016946, 0.5303204, -0.2730441, - 0.0802993, 0.4595620, -0.2660764, 0.0810360, 0.0795686, - 0.2879990, -0.1091198, -0.0178901, 0.6260528, -0.2059996, - 0.0071068, 0.2484066, -0.1372111, -0.0016453, 0.0110728, - 0.4154586, 0.0005016, -0.0003291, 0.5746340, -0.0001317, - 0.0002058, 0.2194030}, + 0.0138156, 0.5303204, 0.4595620, 0.0795686, -0.0178901, + 0.0071068, -0.0016453, 0.0005016, -0.0001317, -0.0059367, + -0.2730441, -0.2660764, 0.2879990, 0.6260528, 0.2484066, + 0.0110728, -0.0003291, 0.0002058, 0.0016946, 0.0802993, + 0.0810360, -0.1091198, -0.2059996, -0.1372111, 0.4154586, + 0.5746340, 0.2194030}, std::vector{5, 5, 5}, std::vector{5, 5, 2}), SlaterTypeAtomicShell( 3, @@ -1682,22 +1682,22 @@ static const std::map k00heavy{ 0.814405}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0564219, 0.0188347, -0.0061649, 0.0015119, -0.0011155, - 0.0003141, 0.9409199, -0.3661319, 0.1694500, -0.0816891, - 0.0347209, -0.0082844, 0.0038348, -0.2497546, 0.1344304, - -0.0705321, 0.0286654, -0.0066957, 0.0021731, 1.1499398, - -0.5990768, 0.3069318, -0.1266740, 0.0297998, -0.0017725, - 0.1121623, -0.4515767, 0.2450292, -0.1085978, 0.0262673, - 0.0013857, 0.0068843, 0.4440276, 0.0824652, -0.0658450, - 0.0156943, -0.0008341, -0.0019294, 0.9679411, -1.3398353, - 0.6587665, -0.1581776, 0.0004007, 0.0000168, 0.0461103, - 1.2784192, -0.4004553, 0.0730283, -0.0003332, -0.0001112, - -0.0260532, 0.1657517, -0.8189454, 0.2559009, 0.0000854, - 0.0000508, 0.0039709, 0.0138817, 0.9091481, -0.2880679, - -0.0000346, -0.0000154, -0.0014705, -0.0016521, 0.5691530, - -0.1989232, 0.0000060, 0.0000028, 0.0002134, 0.0002897, - 0.0036314, 0.4686110, -0.0000027, -0.0000012, -0.0000959, - -0.0001312, -0.0011112, 0.6365237}, + 0.0564219, 0.9409199, 0.0038348, 0.0021731, -0.0017725, + 0.0013857, -0.0008341, 0.0004007, -0.0003332, 0.0000854, + -0.0000346, 0.0000060, -0.0000027, 0.0188347, -0.3661319, + -0.2497546, 1.1499398, 0.1121623, 0.0068843, -0.0019294, + 0.0000168, -0.0001112, 0.0000508, -0.0000154, 0.0000028, + -0.0000012, -0.0061649, 0.1694500, 0.1344304, -0.5990768, + -0.4515767, 0.4440276, 0.9679411, 0.0461103, -0.0260532, + 0.0039709, -0.0014705, 0.0002134, -0.0000959, 0.0015119, + -0.0816891, -0.0705321, 0.3069318, 0.2450292, 0.0824652, + -1.3398353, 1.2784192, 0.1657517, 0.0138817, -0.0016521, + 0.0002897, -0.0001312, -0.0011155, 0.0347209, 0.0286654, + -0.1266740, -0.1085978, -0.0658450, 0.6587665, -0.4004553, + -0.8189454, 0.9091481, 0.5691530, 0.0036314, -0.0011112, + 0.0003141, -0.0082844, -0.0066957, 0.0297998, 0.0262673, + 0.0156943, -0.1581776, 0.0730283, 0.2559009, -0.2880679, + -0.1989232, 0.4686110, 0.6365237}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -1707,14 +1707,14 @@ static const std::map k00heavy{ 3.881013, 2.545074}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - 0.0080028, -0.0027812, 0.0014955, -0.0006284, 0.7649351, - -0.3886250, 0.1899808, -0.0734491, 0.2518587, -0.2828016, - 0.1947511, -0.0855462, 0.0164634, -0.1118545, 0.1846430, - -0.1001655, -0.0075913, 1.1462945, -0.9299511, 0.4365823, - 0.0025906, 0.2295579, -0.6060208, 0.2217194, -0.0013155, - -0.0293458, 1.2340786, -0.5672633, 0.0002246, 0.0049111, - 0.4443816, -0.4753283, -0.0000282, -0.0006004, 0.0116953, - 0.9420593, 0.0000120, 0.0001504, -0.0017708, 0.3567214}, + 0.0080028, 0.7649351, 0.2518587, 0.0164634, -0.0075913, + 0.0025906, -0.0013155, 0.0002246, -0.0000282, 0.0000120, + -0.0027812, -0.3886250, -0.2828016, -0.1118545, 1.1462945, + 0.2295579, -0.0293458, 0.0049111, -0.0006004, 0.0001504, + 0.0014955, 0.1899808, 0.1947511, 0.1846430, -0.9299511, + -0.6060208, 1.2340786, 0.4443816, 0.0116953, -0.0017708, + -0.0006284, -0.0734491, -0.0855462, -0.1001655, 0.4365823, + 0.2217194, -0.5672633, -0.4753283, 0.9420593, 0.3567214}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1723,12 +1723,12 @@ static const std::map k00heavy{ 1.553534}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - 0.0132242, -0.0057286, 0.0016021, 0.5249554, -0.2719710, - 0.0798355, 0.4609842, -0.2701972, 0.0817939, 0.0839452, - 0.2564342, -0.0964965, -0.0173010, 0.6251140, -0.2107496, - 0.0063002, 0.2788872, -0.1374803, -0.0012098, 0.0119996, - 0.4537196, 0.0003620, -0.0002754, 0.5480134, -0.0001024, - 0.0004127, 0.2178775}, + 0.0132242, 0.5249554, 0.4609842, 0.0839452, -0.0173010, + 0.0063002, -0.0012098, 0.0003620, -0.0001024, -0.0057286, + -0.2719710, -0.2701972, 0.2564342, 0.6251140, 0.2788872, + 0.0119996, -0.0002754, 0.0004127, 0.0016021, 0.0798355, + 0.0817939, -0.0964965, -0.2107496, -0.1374803, 0.4537196, + 0.5480134, 0.2178775}, std::vector{5, 5, 5}, std::vector{5, 5, 4}), SlaterTypeAtomicShell( 3, @@ -1758,22 +1758,22 @@ static const std::map k00heavy{ .813779}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .0543021, .0184536, -.0059880, .0015601, -.0011655, - .0003138, .9428745, -.3655835, .1694183, -.0821448, - .0353116, -.0081410, .0040559, -.2501566, .1347860, - -.0707136, .0290014, -.0065495, .0020902, 1.1528366, - -.6013187, .3086211, -.1286260, .0292497, -.0017218, - .1088843, -.4539311, .2492703, -.1121056, .0262101, - .0013678, .0069891, .4579027, .0763151, -.0632900, - .0145596, -.0008352, -.0020457, .9578920, -1.3464690, - .6687089, -.1551612, .0004369, .0000622, .0487899, - 1.3024738, -.3554815, .0544673, -.0003686, -.0001485, - -.0287839, .1453872, -.8961654, .2735870, .0000857, - .0000571, .0039194, .0162429, .9132912, -.2848893, - -.0000332, -.0000168, -.0013915, -.0019199, .5859752, - -.1892946, .0000054, .0000029, .0001906, .0003148, - .0039779, .4556329, -.0000025, -.0000013, -.0000847, - -.0001349, -.0006598, .6453387}, + .0543021, .9428745, .0040559, .0020902, -.0017218, + .0013678, -.0008352, .0004369, -.0003686, .0000857, + -.0000332, .0000054, -.0000025, .0184536, -.3655835, + -.2501566, 1.1528366, .1088843, .0069891, -.0020457, + .0000622, -.0001485, .0000571, -.0000168, .0000029, + -.0000013, -.0059880, .1694183, .1347860, -.6013187, + -.4539311, .4579027, .9578920, .0487899, -.0287839, + .0039194, -.0013915, .0001906, -.0000847, .0015601, + -.0821448, -.0707136, .3086211, .2492703, .0763151, + -1.3464690, 1.3024738, .1453872, .0162429, -.0019199, + .0003148, -.0001349, -.0011655, .0353116, .0290014, + -.1286260, -.1121056, -.0632900, .6687089, -.3554815, + -.8961654, .9132912, .5859752, .0039779, -.0006598, + .0003138, -.0081410, -.0065495, .0292497, .0262101, + .0145596, -.1551612, .0544673, .2735870, -.2848893, + -.1892946, .4556329, .6453387}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -1783,14 +1783,14 @@ static const std::map k00heavy{ 10.912089, 9.042813, 4.012662, 2.634539}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - .0077449, -.0027189, .0014393, -.0006084, .7638459, - -.3885513, .1908883, -.0748442, .2529503, -.2865510, - .1961952, -.0872579, .0164249, -.1174461, .1824186, - -.1000962, -.0072231, 1.1486521, -.9201386, .4381126, - .0024886, .2380258, -.6438703, .2382120, -.0012906, - -.0324829, 1.2469365, -.5746359, .0002131, .0052408, - .4580559, -.5016528, -.0000245, -.0006499, .0123820, - .9473055, .0000109, .0001571, -.0017885, .3639469}, + .0077449, .7638459, .2529503, .0164249, -.0072231, + .0024886, -.0012906, .0002131, -.0000245, .0000109, + -.0027189, -.3885513, -.2865510, -.1174461, 1.1486521, + .2380258, -.0324829, .0052408, -.0006499, .0001571, + .0014393, .1908883, .1961952, .1824186, -.9201386, + -.6438703, 1.2469365, .4580559, .0123820, -.0017885, + -.0006084, -.0748442, -.0872579, -.1000962, .4381126, + .2382120, -.5746359, -.5016528, .9473055, .3639469}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1798,13 +1798,13 @@ static const std::map k00heavy{ 10.636243, 7.807086, 4.671112, 2.813334, 1.632420}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector{.0107826, -.0046522, .0013473, .5107522, - -.2660895, .0801907, .4705240, -.2778470, - .0867188, .0930676, .2150605, -.0858641, - -.0188622, .6142858, -.2105302, .0064919, - .3253332, -.1644004, -.0011401, .0140492, - .4600836, .0003642, -.0011867, .5493649, - -.0000945, .0002807, .2129632}, + std::vector{.0107826, .5107522, .4705240, .0930676, + -.0188622, .0064919, -.0011401, .0003642, + -.0000945, -.0046522, -.2660895, -.2778470, + .2150605, .6142858, .3253332, .0140492, + -.0011867, .0002807, .0013473, .0801907, + .0867188, -.0858641, -.2105302, -.1644004, + .4600836, .5493649, .2129632}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, @@ -1834,22 +1834,22 @@ static const std::map k00heavy{ .889673}, std::vector{1, 1, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .0579610, .0194801, -.0063260, .0017158, -.0013031, - .0002967, .9396339, -.3674712, .1703640, -.0829030, - .0362685, -.0092173, .0034806, -.2505531, .1353694, - -.0712106, .0296133, -.0076291, .0022126, 1.1554335, - -.6037821, .3108227, -.1314979, .0337279, -.0018310, - .1076018, -.4588287, .2536265, -.1162904, .0296292, - .0014765, .0064621, .4677998, .0716950, -.0616309, - .0180210, -.0009038, -.0018700, .9536886, -1.3535425, - .6825517, -.1795999, .0005319, .0000330, .0528794, - 1.3570118, -.3165944, .0516334, -.0004669, -.0001321, - -.0333178, .0914619, -.9896312, .3312508, .0001088, - .0000568, .0045738, .0208747, .8675572, -.2900936, - -.0000408, -.0000156, -.0015571, -.0026074, .6694894, - -.2681278, .0000063, .0000026, .0001996, .0003808, - .0040119, .5425470, -.0000029, -.0000012, -.0000884, - -.0001569, -.0009913, .5775647}, + .0579610, .9396339, .0034806, .0022126, -.0018310, + .0014765, -.0009038, .0005319, -.0004669, .0001088, + -.0000408, .0000063, -.0000029, .0194801, -.3674712, + -.2505531, 1.1554335, .1076018, .0064621, -.0018700, + .0000330, -.0001321, .0000568, -.0000156, .0000026, + -.0000012, -.0063260, .1703640, .1353694, -.6037821, + -.4588287, .4677998, .9536886, .0528794, -.0333178, + .0045738, -.0015571, .0001996, -.0000884, .0017158, + -.0829030, -.0712106, .3108227, .2536265, .0716950, + -1.3535425, 1.3570118, .0914619, .0208747, -.0026074, + .0003808, -.0001569, -.0013031, .0362685, .0296133, + -.1314979, -.1162904, -.0616309, .6825517, -.3165944, + -.9896312, .8675572, .6694894, .0040119, -.0009913, + .0002967, -.0092173, -.0076291, .0337279, .0296292, + .0180210, -.1795999, .0516334, .3312508, -.2900936, + -.2681278, .5425470, .5775647}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1859,14 +1859,14 @@ static const std::map k00heavy{ 11.281557, 9.281333, 4.128865, 2.755971}, std::vector{2, 2, 3, 4, 3, 3, 3, 4, 3, 3}, std::vector{ - .0075136, -.0026374, .0013778, -.0005876, .7624465, - -.3884233, .1917436, -.0767222, .2542785, -.2859315, - .1950097, -.0882093, .0165738, -.1117375, .1740701, - -.0975212, -.0070305, 1.1502851, -.9187055, .4453609, - .0027227, .2404704, -.7318203, .2750105, -.0015470, - -.0441605, 1.3194948, -.6064221, .0002295, .0058860, - .4795723, -.5367627, -.0000261, -.0007330, .0132060, - .9708366, .0000118, .0001864, -.0020977, .3524783}, + .0075136, .7624465, .2542785, .0165738, -.0070305, + .0027227, -.0015470, .0002295, -.0000261, .0000118, + -.0026374, -.3884233, -.2859315, -.1117375, 1.1502851, + .2404704, -.0441605, .0058860, -.0007330, .0001864, + .0013778, .1917436, .1950097, .1740701, -.9187055, + -.7318203, 1.3194948, .4795723, .0132060, -.0020977, + -.0005876, -.0767222, -.0882093, -.0975212, .4453609, + .2750105, -.6064221, -.5367627, .9708366, .3524783}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1874,13 +1874,13 @@ static const std::map k00heavy{ 11.080054, 8.180613, 4.964891, 3.064010, 1.838315}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector{.0085415, -.0036231, .0011554, .4974644, - -.2606256, .0829471, .4798983, -.2843293, - .0947075, .1024998, .1842863, -.0835224, - -.0224210, .5966800, -.2062859, .0075717, - .3659305, -.2089329, -.0013650, .0178022, - .4474578, .0004448, -.0016043, .5721079, - -.0001132, .0003513, .2025146}, + std::vector{.0085415, .4974644, .4798983, .1024998, + -.0224210, .0075717, -.0013650, .0004448, + -.0001132, -.0036231, -.2606256, -.2843293, + .1842863, .5966800, .3659305, .0178022, + -.0016043, .0003513, .0011554, .0829471, + .0947075, -.0835224, -.2062859, -.2089329, + .4474578, .5721079, .2025146}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, @@ -1909,22 +1909,22 @@ static const std::map k00heavy{ 1.003827}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3}, std::vector{ - .0362873, -.0135523, -.0047341, .0016226, -.0004058, - -.0000267, .9589419, .3574259, .1674107, -.0826433, - .0354640, -.0099642, .0066211, .2506907, .1327365, - -.0689918, .0308879, -.0091753, .0015190, -1.1474438, - -.5935397, .3042875, -.1346307, .0393116, -.0012862, - -.1079625, -.4324982, .2463570, -.1017426, .0275214, - .0011015, -.0123038, .3950645, .1509260, -.1948673, - .0685918, -.0006941, .0047949, .9966690, -1.3930532, - .9191113, -.2901465, .0003319, -.0007067, .0423874, - .1038870, .4950242, -.1906808, -.0002887, .0006847, - -.0215247, 1.3241911, -1.7634271, .6068776, .0000517, - -.0001254, .0020271, .0216616, .9924953, -.3654071, - -.0000305, .0000650, -.0012026, -.0060608, .4175842, - -.2389689, .0000058, -.0000119, .0002046, .0007527, - .0021033, .6377681, -.0000026, .0000053, -.0000905, - -.0003113, -.0003923, .5057159}, + .0362873, .9589419, .0066211, .0015190, -.0012862, + .0011015, -.0006941, .0003319, -.0002887, .0000517, + -.0000305, .0000058, -.0000026, -.0135523, .3574259, + .2506907, -1.1474438, -.1079625, -.0123038, .0047949, + -.0007067, .0006847, -.0001254, .0000650, -.0000119, + .0000053, -.0047341, .1674107, .1327365, -.5935397, + -.4324982, .3950645, .9966690, .0423874, -.0215247, + .0020271, -.0012026, .0002046, -.0000905, .0016226, + -.0826433, -.0689918, .3042875, .2463570, .1509260, + -1.3930532, .1038870, 1.3241911, .0216616, -.0060608, + .0007527, -.0003113, -.0004058, .0354640, .0308879, + -.1346307, -.1017426, -.1948673, .9191113, .4950242, + -1.7634271, .9924953, .4175842, .0021033, -.0003923, + -.0000267, -.0099642, -.0091753, .0393116, .0275214, + .0685918, -.2901465, -.1906808, .6068776, -.3654071, + -.2389689, .6377681, .5057159}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1934,18 +1934,18 @@ static const std::map k00heavy{ 4.389847, 3.082472, 1.207403, .752814}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - -.0064952, -.0019997, .0006459, -.0001679, .0000629, - -.7572746, -.3871171, .1935249, -.0794898, .0169105, - -.2559114, -.2490638, .1318632, -.0528984, .0117490, - -.0269090, .8688399, -.5375109, .2373849, -.0513271, - .0181179, .2174464, -.3238680, .1855248, -.0371981, - .0068118, -.0867369, .4786939, -.0110430, .0098532, - -.0094842, .2037032, -.1209031, .0787084, -.0283733, - -.0019129, .0130402, .8544410, -1.0296244, .2378189, - .0002001, -.0009163, .0136323, .8817594, -.2194381, - -.0000888, .0002706, -.0025062, .4664222, -.1713440, - .0000150, -.0000415, .0003067, .0053703, .5027994, - -.0000071, .0000193, -.0001462, -.0010483, .5933590}, + -.0064952, -.7572746, -.2559114, -.0269090, .0181179, + .0068118, -.0094842, -.0019129, .0002001, -.0000888, + .0000150, -.0000071, -.0019997, -.3871171, -.2490638, + .8688399, .2174464, -.0867369, .2037032, .0130402, + -.0009163, .0002706, -.0000415, .0000193, .0006459, + .1935249, .1318632, -.5375109, -.3238680, .4786939, + -.1209031, .8544410, .0136323, -.0025062, .0003067, + -.0001462, -.0001679, -.0794898, -.0528984, .2373849, + .1855248, -.0110430, .0787084, -1.0296244, .8817594, + .4664222, .0053703, -.0010483, .0000629, .0169105, + .0117490, -.0513271, -.0371981, .0098532, -.0283733, + .2378189, -.2194381, -.1713440, .5027994, .5933590}, std::vector{3, 3, 3, 3, 1}, std::vector{3, 3, 3, 3, 0}), SlaterTypeAtomicShell( @@ -1954,13 +1954,13 @@ static const std::map k00heavy{ 11.487604, 8.518873, 5.232079, 3.290478, 2.031593}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector{.0071032, -.0029673, .0010243, .4876249, - -.2569474, .0859108, .4858872, -.2891861, - .1018045, .1105288, .1592499, -.0811377, - -.0255889, .5824509, -.2041891, .0084954, - .3984668, -.2474161, -.0015683, .0212979, - .4377690, .0005196, -.0020300, .5971334, - -.0001307, .0004139, .1872996}, + std::vector{.0071032, .4876249, .4858872, .1105288, + -.0255889, .0084954, -.0015683, .0005196, + -.0001307, -.0029673, -.2569474, -.2891861, + .1592499, .5824509, .3984668, .0212979, + -.0020300, .0004139, .0010243, .0859108, + .1018045, -.0811377, -.2041891, -.2474161, + .4377690, .5971334, .1872996}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, @@ -1989,22 +1989,22 @@ static const std::map k00heavy{ 1.106132}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3}, std::vector{ - .0357835, -.0133949, -.0046674, .0016673, -.0005456, - -.0000060, .9594008, .3572940, .1675779, -.0831242, - .0363675, -.0109998, .0066848, .2507875, .1328456, - -.0690761, .0311197, -.0100100, .0014634, -1.1498639, - -.5952044, .3056666, -.1366460, .0431166, -.0012352, - -.1051112, -.4319426, .2493879, -.1064756, .0310454, - .0011039, -.0130036, .4303434, .1572893, -.2062312, - .0792624, -.0007232, .0054974, .9616885, -1.4300343, - .9689970, -.3316759, .0003444, -.0008731, .0424207, - .0444109, .5631927, -.2285084, -.0002988, .0008173, - -.0213589, 1.4038909, -1.8737720, .6933279, .0000554, - -.0001519, .0020112, .0245098, 1.0535374, -.4056403, - -.0000348, .0000855, -.0012768, -.0079952, .3641069, - -.2762494, .0000070, -.0000161, .0002288, .0009826, - .0019375, .6948970, -.0000031, .0000071, -.0000983, - -.0004023, -.0002348, .4758364}, + .0357835, .9594008, .0066848, .0014634, -.0012352, + .0011039, -.0007232, .0003444, -.0002988, .0000554, + -.0000348, .0000070, -.0000031, -.0133949, .3572940, + .2507875, -1.1498639, -.1051112, -.0130036, .0054974, + -.0008731, .0008173, -.0001519, .0000855, -.0000161, + .0000071, -.0046674, .1675779, .1328456, -.5952044, + -.4319426, .4303434, .9616885, .0424207, -.0213589, + .0020112, -.0012768, .0002288, -.0000983, .0016673, + -.0831242, -.0690761, .3056666, .2493879, .1572893, + -1.4300343, .0444109, 1.4038909, .0245098, -.0079952, + .0009826, -.0004023, -.0005456, .0363675, .0311197, + -.1366460, -.1064756, -.2062312, .9689970, .5631927, + -1.8737720, 1.0535374, .3641069, .0019375, -.0002348, + -.0000060, -.0109998, -.0100100, .0431166, .0310454, + .0792624, -.3316759, -.2285084, .6933279, -.4056403, + -.2762494, .6948970, .4758364}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2014,18 +2014,18 @@ static const std::map k00heavy{ 4.517615, 3.250700, 1.317867, .862335}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - -.0064480, -.0019852, .0006398, -.0001646, .0000868, - -.7581928, -.3882040, .1948833, -.0816246, .0201172, - -.2546097, -.2489790, .1322020, -.0539589, .0141512, - -.0271564, .8475489, -.5216424, .2348838, -.0589523, - .0181643, .2339482, -.3303467, .1926048, -.0429587, - .0068604, -.0902468, .4957004, -.0115094, .0195882, - -.0095047, .2126152, -.1666253, .1080039, -.0452860, - -.0019622, .0135810, .8705878, -1.0823431, .2847161, - .0002231, -.0010285, .0148526, .8888882, -.2452225, - -.0001051, .0003307, -.0031175, .4730256, -.2310488, - .0000183, -.0000500, .0003677, .0055654, .6043551, - -.0000089, .0000238, -.0001793, -.0010837, .5081607}, + -.0064480, -.7581928, -.2546097, -.0271564, .0181643, + .0068604, -.0095047, -.0019622, .0002231, -.0001051, + .0000183, -.0000089, -.0019852, -.3882040, -.2489790, + .8475489, .2339482, -.0902468, .2126152, .0135810, + -.0010285, .0003307, -.0000500, .0000238, .0006398, + .1948833, .1322020, -.5216424, -.3303467, .4957004, + -.1666253, .8705878, .0148526, -.0031175, .0003677, + -.0001793, -.0001646, -.0816246, -.0539589, .2348838, + .1926048, -.0115094, .1080039, -1.0823431, .8888882, + .4730256, .0055654, -.0010837, .0000868, .0201172, + .0141512, -.0589523, -.0429587, .0195882, -.0452860, + .2847161, -.2452225, -.2310488, .6043551, .5081607}, std::vector{3, 3, 3, 3, 2}, std::vector{3, 3, 3, 3, 0}), SlaterTypeAtomicShell( @@ -2034,13 +2034,13 @@ static const std::map k00heavy{ 11.717172, 8.758467, 5.493821, 3.502864, 2.194676}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector{.0066542, -.0027646, .0010049, .4850206, - -.2571754, .0897676, .4873804, -.2921051, - .1076060, .1135528, .1563671, -.0854359, - -.0282049, .5803236, -.2073003, .0096674, - .4007025, -.2740188, -.0018642, .0234373, - .4310208, .0005995, -.0021613, .6235440, - -.0001452, .0004025, .1733214}, + std::vector{.0066542, .4850206, .4873804, .1135528, + -.0282049, .0096674, -.0018642, .0005995, + -.0001452, -.0027646, -.2571754, -.2921051, + .1563671, .5803236, .4007025, .0234373, + -.0021613, .0004025, .0010049, .0897676, + .1076060, -.0854359, -.2073003, -.2740188, + .4310208, .6235440, .1733214}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, @@ -2069,22 +2069,22 @@ static const std::map k00heavy{ 1.214185}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3}, std::vector{ - 0.0341165, -0.0131842, -0.0045474, 0.0016852, -0.0006315, - 0.0000292, 0.9609275, 0.3570209, 0.1676222, -0.0835377, - 0.0371747, -0.0119129, 0.0068733, 0.2516096, 0.1335414, - -0.0695053, 0.0315991, -0.0107393, 0.0013863, -1.1526401, - -0.5976714, 0.3075901, -0.1391048, 0.0464098, -0.0011885, - -0.1029109, -0.4346625, 0.2536983, -0.1111024, 0.0344120, - 0.0011064, -0.0127695, 0.4668267, 0.1503135, -0.2091749, - 0.0859595, -0.0007403, 0.0055944, 0.9293840, -1.4522977, - 1.0094573, -0.3674193, 0.0003585, -0.0009181, 0.0417890, - -0.0015770, 0.6240979, -0.2670749, -0.0003104, 0.0008509, - -0.0208257, 1.4684493, -1.9777161, 0.7774072, 0.0000583, - -0.0001609, 0.0018976, 0.0267628, 1.1542176, -0.4649991, - -0.0000389, 0.0000966, -0.0012839, -0.0098271, 0.2728694, - -0.2947517, 0.0000087, -0.0000202, 0.0002627, 0.0013465, - 0.0017622, 0.7166164, -0.0000036, 0.0000084, -0.0001055, - -0.0005222, -0.0000350, 0.4890306}, + 0.0341165, 0.9609275, 0.0068733, 0.0013863, -0.0011885, + 0.0011064, -0.0007403, 0.0003585, -0.0003104, 0.0000583, + -0.0000389, 0.0000087, -0.0000036, -0.0131842, 0.3570209, + 0.2516096, -1.1526401, -0.1029109, -0.0127695, 0.0055944, + -0.0009181, 0.0008509, -0.0001609, 0.0000966, -0.0000202, + 0.0000084, -0.0045474, 0.1676222, 0.1335414, -0.5976714, + -0.4346625, 0.4668267, 0.9293840, 0.0417890, -0.0208257, + 0.0018976, -0.0012839, 0.0002627, -0.0001055, 0.0016852, + -0.0835377, -0.0695053, 0.3075901, 0.2536983, 0.1503135, + -1.4522977, -0.0015770, 1.4684493, 0.0267628, -0.0098271, + 0.0013465, -0.0005222, -0.0006315, 0.0371747, 0.0315991, + -0.1391048, -0.1111024, -0.2091749, 1.0094573, 0.6240979, + -1.9777161, 1.1542176, 0.2728694, 0.0017622, -0.0000350, + 0.0000292, -0.0119129, -0.0107393, 0.0464098, 0.0344120, + 0.0859595, -0.3674193, -0.2670749, 0.7774072, -0.4649991, + -0.2947517, 0.7166164, 0.4890306}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2094,18 +2094,18 @@ static const std::map k00heavy{ 4.600151, 3.378836, 1.434936, 0.962057}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - -0.0064626, -0.0019930, 0.0006432, -0.0001589, 0.0001014, - -0.7587573, -0.3891162, 0.1961518, -0.0837354, 0.0227372, - -0.2533289, -0.2484193, 0.1322456, -0.0547555, 0.0159566, - -0.0279196, 0.8190471, -0.4991285, 0.2292839, -0.0634256, - 0.0186526, 0.2541202, -0.3359387, 0.2003211, -0.0485307, - 0.0070199, -0.0927949, 0.5089767, -0.0086403, 0.0238021, - -0.0098684, 0.2246144, -0.2343160, 0.1417611, -0.0623101, - -0.0019658, 0.0132236, 0.9052883, -1.1359968, 0.3290626, - 0.0002409, -0.0010616, 0.0161545, 0.9326104, -0.2744868, - -0.0001225, 0.0003731, -0.0040087, 0.4395444, -0.2762268, - 0.0000222, -0.0000563, 0.0004757, 0.0050712, 0.6733935, - -0.0000106, 0.0000261, -0.0002207, -0.0011365, 0.4608023}, + -0.0064626, -0.7587573, -0.2533289, -0.0279196, 0.0186526, + 0.0070199, -0.0098684, -0.0019658, 0.0002409, -0.0001225, + 0.0000222, -0.0000106, -0.0019930, -0.3891162, -0.2484193, + 0.8190471, 0.2541202, -0.0927949, 0.2246144, 0.0132236, + -0.0010616, 0.0003731, -0.0000563, 0.0000261, 0.0006432, + 0.1961518, 0.1322456, -0.4991285, -0.3359387, 0.5089767, + -0.2343160, 0.9052883, 0.0161545, -0.0040087, 0.0004757, + -0.0002207, -0.0001589, -0.0837354, -0.0547555, 0.2292839, + 0.2003211, -0.0086403, 0.1417611, -1.1359968, 0.9326104, + 0.4395444, 0.0050712, -0.0011365, 0.0001014, 0.0227372, + 0.0159566, -0.0634256, -0.0485307, 0.0238021, -0.0623101, + 0.3290626, -0.2744868, -0.2762268, 0.6733935, 0.4608023}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 0}), SlaterTypeAtomicShell( @@ -2115,12 +2115,12 @@ static const std::map k00heavy{ 2.334962}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - 0.0061976, -0.0025577, 0.0009800, 0.4807398, -0.2564407, - 0.0929027, 0.4887512, -0.2947678, 0.1130701, 0.1183975, - 0.1409257, -0.0842736, -0.0303032, 0.5729942, -0.2072524, - 0.0103129, 0.4192902, -0.3041246, -0.0020116, 0.0259087, - 0.4251471, 0.0006383, -0.0024127, 0.6482395, -0.0001485, - 0.0004005, 0.1595972}, + 0.0061976, 0.4807398, 0.4887512, 0.1183975, -0.0303032, + 0.0103129, -0.0020116, 0.0006383, -0.0001485, -0.0025577, + -0.2564407, -0.2947678, 0.1409257, 0.5729942, 0.4192902, + 0.0259087, -0.0024127, 0.0004005, 0.0009800, 0.0929027, + 0.1130701, -0.0842736, -0.2072524, -0.3041246, 0.4251471, + 0.6482395, 0.1595972}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, @@ -2149,22 +2149,22 @@ static const std::map k00heavy{ 1.311138}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3}, std::vector{ - .0335408, -.0132086, -.0045048, .0017741, -.0007062, - .0000656, .9615019, .3571771, .1678249, -.0840791, - .0379697, -.0127827, .0068756, .2522884, .1342005, - -.0698208, .0321115, -.0114235, .0013521, -1.1551544, - -.6000423, .3092412, -.1416106, .0495083, -.0011684, - -.1011324, -.4375175, .2587271, -.1155746, .0377170, - .0011211, -.0123808, .5051071, .1361868, -.2107195, - .0919189, -.0007610, .0055687, .8955109, -1.4646827, - 1.0493009, -.4029773, .0003794, -.0009340, .0413751, - -.0309827, .6851864, -.3088320, -.0003299, .0008642, - -.0208043, 1.5144703, -2.0872272, .8665087, .0000625, - -.0001658, .0018627, .0284194, 1.2363985, -.5170948, - -.0000436, .0001040, -.0013213, -.0112159, .2042944, - -.3256025, .0000106, -.0000235, .0002993, .0016712, - .0024488, .7528444, -.0000041, .0000091, -.0001107, - -.0006029, -.0000500, .4946105}, + .0335408, .9615019, .0068756, .0013521, -.0011684, + .0011211, -.0007610, .0003794, -.0003299, .0000625, + -.0000436, .0000106, -.0000041, -.0132086, .3571771, + .2522884, -1.1551544, -.1011324, -.0123808, .0055687, + -.0009340, .0008642, -.0001658, .0001040, -.0000235, + .0000091, -.0045048, .1678249, .1342005, -.6000423, + -.4375175, .5051071, .8955109, .0413751, -.0208043, + .0018627, -.0013213, .0002993, -.0001107, .0017741, + -.0840791, -.0698208, .3092412, .2587271, .1361868, + -1.4646827, -.0309827, 1.5144703, .0284194, -.0112159, + .0016712, -.0006029, -.0007062, .0379697, .0321115, + -.1416106, -.1155746, -.2107195, 1.0493009, .6851864, + -2.0872272, 1.2363985, .2042944, .0024488, -.0000500, + .0000656, -.0127827, -.0114235, .0495083, .0377170, + .0919189, -.4029773, -.3088320, .8665087, -.5170948, + -.3256025, .7528444, .4946105}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2174,18 +2174,18 @@ static const std::map k00heavy{ 4.710557, 3.530875, 1.603240, 1.031749}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - -.0063816, -.0019674, .0006349, -.0001587, .0000931, - -.7592460, -.3899429, .1973572, -.0857188, .0249714, - -.2525362, -.2484097, .1326497, -.0558509, .0171766, - -.0281619, .8002590, -.4857414, .2268617, -.0671607, - .0186763, .2686797, -.3423486, .2065815, -.0558279, - .0071009, -.0967825, .5267164, -.0121839, .0196048, - -.0098751, .2327227, -.2686136, .1704978, -.0721005, - -.0020497, .0141570, .9121452, -1.1851851, .3755436, - .0002733, -.0012369, .0173308, .9634369, -.2966141, - -.0001476, .0004802, -.0048511, .4232643, -.3238386, - .0000249, -.0000658, .0005101, .0061022, .6651437, - -.0000103, .0000267, -.0002152, -.0005230, .5033076}, + -.0063816, -.7592460, -.2525362, -.0281619, .0186763, + .0071009, -.0098751, -.0020497, .0002733, -.0001476, + .0000249, -.0000103, -.0019674, -.3899429, -.2484097, + .8002590, .2686797, -.0967825, .2327227, .0141570, + -.0012369, .0004802, -.0000658, .0000267, .0006349, + .1973572, .1326497, -.4857414, -.3423486, .5267164, + -.2686136, .9121452, .0173308, -.0048511, .0005101, + -.0002152, -.0001587, -.0857188, -.0558509, .2268617, + .2065815, -.0121839, .1704978, -1.1851851, .9634369, + .4232643, .0061022, -.0005230, .0000931, .0249714, + .0171766, -.0671607, -.0558279, .0196048, -.0721005, + .3755436, -.2966141, -.3238386, .6651437, .5033076}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 1}), SlaterTypeAtomicShell( @@ -2194,13 +2194,13 @@ static const std::map k00heavy{ 12.359076, 9.303793, 5.946018, 3.885400, 2.463053}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector{.0057382, -.0023535, .0009415, .4765483, - -.2556703, .0957653, .4902017, -.2975487, - .1182219, .1227910, .1274900, -.0825814, - -.0320613, .5706160, -.2104055, .0109043, - .4318088, -.3292536, -.0021636, .0276584, - .4234817, .0006820, -.0026435, .6691334, - -.0001524, .0003925, .1458308}, + std::vector{.0057382, .4765483, .4902017, .1227910, + -.0320613, .0109043, -.0021636, .0006820, + -.0001524, -.0023535, -.2556703, -.2975487, + .1274900, .5706160, .4318088, .0276584, + -.0026435, .0003925, .0009415, .0957653, + .1182219, -.0825814, -.2104055, -.3292536, + .4234817, .6691334, .1458308}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, @@ -2229,22 +2229,22 @@ static const std::map k00heavy{ 1.407323}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3}, std::vector{ - .0332539, -.0132611, -.0045107, .0018432, -.0007539, - .0000881, .9617942, .3573754, .1680981, -.0845897, - .0387139, -.0135492, .0068748, .2527617, .1346376, - -.0701147, .0326496, -.0120534, .0013090, -1.1579306, - -.6022614, .3110138, -.1442413, .0523611, -.0011376, - -.0987201, -.4403680, .2630913, -.1193767, .0405555, - .0011100, -.0121631, .5393304, .1215167, -.2128304, - .0976171, -.0007588, .0055686, .8659456, -1.4765875, - 1.0930937, -.4386258, .0003992, -.0009848, .0407013, - -.0602258, .7598802, -.3560886, -.0003512, .0009134, - -.0207425, 1.5606882, -2.2158759, .9606495, .0000696, - -.0001828, .0018652, .0308147, 1.2910016, -.5438141, - -.0000505, .0001198, -.0013795, -.0130400, .1649685, - -.3757999, .0000123, -.0000267, .0003135, .0018798, - .0046114, .7766703, -.0000045, .0000098, -.0001078, - -.0006396, -.0003687, .5104669}, + .0332539, .9617942, .0068748, .0013090, -.0011376, + .0011100, -.0007588, .0003992, -.0003512, .0000696, + -.0000505, .0000123, -.0000045, -.0132611, .3573754, + .2527617, -1.1579306, -.0987201, -.0121631, .0055686, + -.0009848, .0009134, -.0001828, .0001198, -.0000267, + .0000098, -.0045107, .1680981, .1346376, -.6022614, + -.4403680, .5393304, .8659456, .0407013, -.0207425, + .0018652, -.0013795, .0003135, -.0001078, .0018432, + -.0845897, -.0701147, .3110138, .2630913, .1215167, + -1.4765875, -.0602258, 1.5606882, .0308147, -.0130400, + .0018798, -.0006396, -.0007539, .0387139, .0326496, + -.1442413, -.1193767, -.2128304, 1.0930937, .7598802, + -2.2158759, 1.2910016, .1649685, .0046114, -.0003687, + .0000881, -.0135492, -.0120534, .0523611, .0405555, + .0976171, -.4386258, -.3560886, .9606495, -.5438141, + -.3757999, .7766703, .5104669}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2254,18 +2254,18 @@ static const std::map k00heavy{ 4.822702, 3.674635, 1.751098, 1.110812}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - -.0062490, -.0019388, .0006246, -.0001591, .0000880, - -.7574734, -.3895107, .1979189, -.0873686, .0270169, - -.2538335, -.2485208, .1329574, -.0569077, .0183706, - -.0292880, .7771505, -.4691949, .2219954, -.0696780, - .0192391, .2861947, -.3498446, .2120916, -.0624260, - .0075516, -.1079335, .5641122, -.0329344, .0226124, - -.0102374, .2472330, -.3049989, .2050841, -.0857368, - -.0021982, .0157603, .9018454, -1.2239384, .4179668, - .0003212, -.0015395, .0177679, 1.0044047, -.3191468, - -.0001814, .0006590, -.0053807, .3997921, -.3710492, - .0000296, -.0000877, .0005156, .0074286, .6788741, - -.0000111, .0000329, -.0002131, -.0000056, .5205260}, + -.0062490, -.7574734, -.2538335, -.0292880, .0192391, + .0075516, -.0102374, -.0021982, .0003212, -.0001814, + .0000296, -.0000111, -.0019388, -.3895107, -.2485208, + .7771505, .2861947, -.1079335, .2472330, .0157603, + -.0015395, .0006590, -.0000877, .0000329, .0006246, + .1979189, .1329574, -.4691949, -.3498446, .5641122, + -.3049989, .9018454, .0177679, -.0053807, .0005156, + -.0002131, -.0001591, -.0873686, -.0569077, .2219954, + .2120916, -.0329344, .2050841, -1.2239384, 1.0044047, + .3997921, .0074286, -.0000056, .0000880, .0270169, + .0183706, -.0696780, -.0624260, .0226124, -.0857368, + .4179668, -.3191468, -.3710492, .6788741, .5205260}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 2}), SlaterTypeAtomicShell( @@ -2274,13 +2274,13 @@ static const std::map k00heavy{ 12.631391, 9.553285, 6.184273, 4.084597, 2.594201}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector{.0053403, -.0021762, .0009046, .4733143, - -.2553726, .0985443, .4914435, -.3002285, - .1230827, .1264566, .1187754, -.0826159, - -.0341821, .5691878, -.2121996, .0117780, - .4388858, -.3541969, -.0023889, .0296509, - .4155763, .0007335, -.0027925, .6923676, - -.0001555, .0003621, .1384108}, + std::vector{.0053403, .4733143, .4914435, .1264566, + -.0341821, .0117780, -.0023889, .0007335, + -.0001555, -.0021762, -.2553726, -.3002285, + .1187754, .5691878, .4388858, .0296509, + -.0027925, .0003621, .0009046, .0985443, + .1230827, -.0826159, -.2121996, -.3541969, + .4155763, .6923676, .1384108}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, @@ -2309,22 +2309,22 @@ static const std::map k00heavy{ 1.500547}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3}, std::vector{ - .0329517, -.0132734, -.0044568, .0019112, -.0007871, - .0000927, .9621167, .3575218, .1682829, -.0850950, - .0394232, -.0142277, .0068459, .2530795, .1350895, - -.0703500, .0331817, -.0126558, .0012889, -1.1614697, - -.6050995, .3129572, -.1469808, .0550904, -.0011281, - -.0951595, -.4424084, .2675298, -.1230271, .0430876, - .0011231, -.0122719, .5781020, .1024904, -.2149576, - .1033738, -.0007716, .0057686, .8318804, -1.4863022, - 1.1426708, -.4758569, .0004377, -.0011489, .0404208, - -.0909855, .8500038, -.4082278, -.0003925, .0010701, - -.0212498, 1.6097908, -2.3660702, 1.0595089, .0000864, - -.0002351, .0020892, .0352439, 1.3240326, -.5302389, - -.0000650, .0001625, -.0016019, -.0163650, .1479778, - -.4523669, .0000137, -.0000312, .0003177, .0019142, - .0078868, .7912280, -.0000048, .0000112, -.0001052, - -.0006415, -.0008856, .5253702}, + .0329517, .9621167, .0068459, .0012889, -.0011281, + .0011231, -.0007716, .0004377, -.0003925, .0000864, + -.0000650, .0000137, -.0000048, -.0132734, .3575218, + .2530795, -1.1614697, -.0951595, -.0122719, .0057686, + -.0011489, .0010701, -.0002351, .0001625, -.0000312, + .0000112, -.0044568, .1682829, .1350895, -.6050995, + -.4424084, .5781020, .8318804, .0404208, -.0212498, + .0020892, -.0016019, .0003177, -.0001052, .0019112, + -.0850950, -.0703500, .3129572, .2675298, .1024904, + -1.4863022, -.0909855, 1.6097908, .0352439, -.0163650, + .0019142, -.0006415, -.0007871, .0394232, .0331817, + -.1469808, -.1230271, -.2149576, 1.1426708, .8500038, + -2.3660702, 1.3240326, .1479778, .0078868, -.0008856, + .0000927, -.0142277, -.0126558, .0550904, .0430876, + .1033738, -.4758569, -.4082278, 1.0595089, -.5302389, + -.4523669, .7912280, .5253702}, std::vector{1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2334,18 +2334,18 @@ static const std::map k00heavy{ 4.991556, 3.885248, 1.877545, 1.190797}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - -.0060839, -.0018905, .0006080, -.0001628, .0000892, - -.7571905, -.3898567, .1988549, -.0891800, .0287190, - -.2541249, -.2490845, .1336683, -.0582923, .0195278, - -.0293931, .7684302, -.4647665, .2226259, -.0727009, - .0190970, .2948713, -.3566654, .2168487, -.0669716, - .0074416, -.1090586, .5929499, -.0484333, .0284913, - -.0097954, .2464512, -.2976463, .2237719, -.0953641, - -.0024121, .0185618, .8663973, -1.2638682, .4509851, - .0003923, -.0020462, .0182063, .9945500, -.3030347, - -.0002254, .0009345, -.0057488, .4358856, -.4464629, - .0000328, -.0001130, .0004838, .0080774, .6989789, - -.0000118, .0000390, -.0001703, -.0010911, .5241515}, + -.0060839, -.7571905, -.2541249, -.0293931, .0190970, + .0074416, -.0097954, -.0024121, .0003923, -.0002254, + .0000328, -.0000118, -.0018905, -.3898567, -.2490845, + .7684302, .2948713, -.1090586, .2464512, .0185618, + -.0020462, .0009345, -.0001130, .0000390, .0006080, + .1988549, .1336683, -.4647665, -.3566654, .5929499, + -.2976463, .8663973, .0182063, -.0057488, .0004838, + -.0001703, -.0001628, -.0891800, -.0582923, .2226259, + .2168487, -.0484333, .2237719, -1.2638682, .9945500, + .4358856, .0080774, -.0010911, .0000892, .0287190, + .0195278, -.0727009, -.0669716, .0284913, -.0953641, + .4509851, -.3030347, -.4464629, .6989789, .5241515}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( @@ -2354,13 +2354,13 @@ static const std::map k00heavy{ 12.915741, 9.793952, 6.388020, 4.266585, 2.711132}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector{.0048754, -.0019690, .0008485, .4690494, - -.2544344, .1008496, .4931618, -.3030732, - .1277505, .1307111, .1072420, -.0804229, - -.0360688, .5705827, -.2166253, .0125107, - .4463191, -.3757659, -.0025997, .0308617, - .4139341, .0007947, -.0029764, .7097149, - -.0001606, .0003347, .1298232}, + std::vector{.0048754, .4690494, .4931618, .1307111, + -.0360688, .0125107, -.0025997, .0007947, + -.0001606, -.0019690, -.2544344, -.3030732, + .1072420, .5705827, .4463191, .0308617, + -.0029764, .0003347, .0008485, .1008496, + .1277505, -.0804229, -.2166253, -.3757659, + .4139341, .7097149, .1298232}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, @@ -2390,64 +2390,63 @@ static const std::map k00heavy{ .557011, .310522}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .1049016, .0301072, -.0091116, .0038646, -.0031233, - .0009162, -.0004537, .8960690, -.3859513, .1778917, - -.0897664, .0439659, -.0167027, .0042257, -.0011166, - -.2523583, .1405389, -.0739110, .0331312, -.0132695, - .0027988, .0031237, 1.1731369, -.6238729, .3247476, - -.1497966, .0589841, -.0132290, -.0025475, .1015472, - -.4918961, .2982275, -.1554445, .0592265, -.0153442, - .0023280, .0013850, .6697092, -.0604433, .0103387, - .0050434, .0031248, -.0015781, -.0001159, .7955779, - -1.3545903, .7399800, -.3049377, .0663145, -.0005334, - .0002397, -.0173030, -.1223855, -.4603996, .2393457, - -.0681332, .0006894, -.0004536, .0342886, 1.6310878, - -1.0370255, .4368223, -.0969861, .0002513, -.0000293, - .0029153, .0343317, 1.2657293, -.4947820, .1370248, - -.0001689, .0000265, -.0018688, -.0135478, .3119492, - -.6073945, .1392960, .0000394, -.0000072, .0003784, - .0016029, .0030520, .8565166, -.2072293, -.0000185, - .0000030, -.0001646, -.0007249, .0004655, .4813671, - -.2153866, .0000021, -.0000003, .0000174, .0000652, - -.0000381, .0004398, 1.0492184, -.0000010, .0000002, - -.0000082, -.0000299, .0000147, .0001943, .0151924}, + .1049016, .8960690, -.0011166, .0031237, -.0025475, + .0023280, -.0015781, -.0005334, .0006894, .0002513, + -.0001689, .0000394, -.0000185, .0000021, -.0000010, + .0301072, -.3859513, -.2523583, 1.1731369, .1015472, + .0013850, -.0001159, .0002397, -.0004536, -.0000293, + .0000265, -.0000072, .0000030, -.0000003, .0000002, + -.0091116, .1778917, .1405389, -.6238729, -.4918961, + .6697092, .7955779, -.0173030, .0342886, .0029153, + -.0018688, .0003784, -.0001646, .0000174, -.0000082, + .0038646, -.0897664, -.0739110, .3247476, .2982275, + -.0604433, -1.3545903, -.1223855, 1.6310878, .0343317, + -.0135478, .0016029, -.0007249, .0000652, -.0000299, + -.0031233, .0439659, .0331312, -.1497966, -.1554445, + .0103387, .7399800, -.4603996, -1.0370255, 1.2657293, + .3119492, .0030520, .0004655, -.0000381, .0000147, + .0009162, -.0167027, -.0132695, .0589841, .0592265, + .0050434, -.3049377, .2393457, .4368223, -.4947820, + -.6073945, .8565166, .4813671, .0004398, .0001943, + -.0004537, .0042257, .0027988, -.0132290, -.0153442, + .0031248, .0663145, -.0681332, -.0969861, .1370248, + .1392960, -.2072293, -.2153866, 1.0492184, .0151924}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 0}), SlaterTypeAtomicShell( 1, std::vector{81.894857, 46.267422, 41.274041, 24.715008, - 24.713525, 13.785538, - 13.784914, 9.739078, 5.219959, 4.136671, - 1.942765, 1.331098}, + 24.713525, 13.785538, 13.784914, 9.739078, + 5.219959, 4.136671, 1.942765, 1.331098}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - -.0057213, -.0017966, .0005709, -.0001598, .0000940, - -.7533186, -.3881639, .1987343, -.0904082, .0316642, - -.2581576, -.2504987, .1346064, -.0597586, .0217406, - -.0301821, .7528279, -.4556210, .2202705, -.0781616, - .0192319, .3093042, -.3667702, .2220801, -.0747993, - .0075680, -.1174084, .6437556, -.0834275, .0464653, - -.0095320, .2515588, -.2877773, .2439392, -.1117125, - -.0026709, .0225049, .8074363, -1.2920876, .5001783, - .0004928, -.0028907, .0178430, .9294218, -.2648081, - -.0002795, .0013540, -.0054594, .5346263, -.5780156, - .0000382, -.0001541, .0003824, .0098489, .8186689, - -.0000159, .0000618, -.0001565, -.0021487, .4222476}, + -.0057213, -.7533186, -.2581576, -.0301821, .0192319, + .0075680, -.0095320, -.0026709, .0004928, -.0002795, + .0000382, -.0000159, -.0017966, -.3881639, -.2504987, + .7528279, .3093042, -.1174084, .2515588, .0225049, + -.0028907, .0013540, -.0001541, .0000618, .0005709, + .1987343, .1346064, -.4556210, -.3667702, .6437556, + -.2877773, .8074363, .0178430, -.0054594, .0003824, + -.0001565, -.0001598, -.0904082, -.0597586, .2202705, + .2220801, -.0834275, .2439392, -1.2920876, .9294218, + .5346263, .0098489, -.0021487, .0000940, .0316642, + .0217406, -.0781616, -.0747993, .0464653, -.1117125, + .5001783, -.2648081, -.5780156, .8186689, .4222476}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{53.149130, 31.255929, 25.782513, 17.066339, - 13.175203, 10.104259, - 6.779322, 4.560110, 2.969156}, + 13.175203, 10.104259, 6.779322, 4.560110, + 2.969156}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector{.0044859, -.0017858, .0008045, .4662720, - -.2543195, .1033411, .4952756, -.3058970, - .1325415, .1361156, .1060475, -.0863388, - -.0430281, .5548491, -.2003948, .0155601, - .4560006, -.4147784, -.0033399, .0375433, - .3682830, .0009553, -.0031326, .7454395, - -.0001897, .0003250, .1509181}, + std::vector{.0044859, .4662720, .4952756, .1361156, + -.0430281, .0155601, -.0033399, .0009553, + -.0001897, -.0017858, -.2543195, -.3058970, + .1060475, .5548491, .4560006, .0375433, + -.0031326, .0003250, .0008045, .1033411, + .1325415, -.0863388, -.2003948, -.4147784, + .3682830, .7454395, .1509181}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, @@ -2477,64 +2476,63 @@ static const std::map k00heavy{ .761325, .569949}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .1096751, .0318380, -.0096438, .0042678, -.0033412, - .0010642, -.0004524, .8915113, -.3886018, .1790025, - -.0907842, .0449412, -.0179371, .0052870, -.0014083, - -.2535717, .1418275, -.0746319, .0338972, -.0142064, - .0038403, .0031514, 1.1748681, -.6264931, .3267457, - -.1525735, .0629507, -.0175042, -.0025815, .1029751, - -.5007628, .3066762, -.1615524, .0647567, -.0193205, - .0023840, -.0004920, .7018671, -.0888788, .0244735, - -.0005621, .0027685, -.0016251, .0007897, .7742060, - -1.3498968, .7480979, -.3237033, .0889003, -.0005837, - .0004658, -.0157038, -.1378765, -.4802696, .2645110, - -.0853782, .0007414, -.0007541, .0313323, 1.6577775, - -1.0696024, .4730707, -.1314972, .0003038, -.0001365, - .0027072, .0368847, 1.2903628, -.4934123, .1499719, - -.0002080, .0000991, -.0017672, -.0150884, .3183558, - -.7063196, .2227461, .0000525, -.0000258, .0003806, - .0017703, .0044793, 1.1129129, -.3486209, -.0000306, - .0000145, -.0002055, -.0009736, -.0003307, .2612706, - -.2434046, .0000086, -.0000040, .0000540, .0002231, - .0000198, -.0038689, .7068613, -.0000048, .0000022, - -.0000298, -.0001209, -.0000031, .0018555, .4324472}, + .1096751, .8915113, -.0014083, .0031514, -.0025815, + .0023840, -.0016251, -.0005837, .0007414, .0003038, + -.0002080, .0000525, -.0000306, .0000086, -.0000048, + .0318380, -.3886018, -.2535717, 1.1748681, .1029751, + -.0004920, .0007897, .0004658, -.0007541, -.0001365, + .0000991, -.0000258, .0000145, -.0000040, .0000022, + -.0096438, .1790025, .1418275, -.6264931, -.5007628, + .7018671, .7742060, -.0157038, .0313323, .0027072, + -.0017672, .0003806, -.0002055, .0000540, -.0000298, + .0042678, -.0907842, -.0746319, .3267457, .3066762, + -.0888788, -1.3498968, -.1378765, 1.6577775, .0368847, + -.0150884, .0017703, -.0009736, .0002231, -.0001209, + -.0033412, .0449412, .0338972, -.1525735, -.1615524, + .0244735, .7480979, -.4802696, -1.0696024, 1.2903628, + .3183558, .0044793, -.0003307, .0000198, -.0000031, + .0010642, -.0179371, -.0142064, .0629507, .0647567, + -.0005621, -.3237033, .2645110, .4730707, -.4934123, + -.7063196, 1.1129129, .2612706, -.0038689, .0018555, + -.0004524, .0052870, .0038403, -.0175042, -.0193205, + .0027685, .0889003, -.0853782, -.1314972, .1499719, + .2227461, -.3486209, -.2434046, .7068613, .4324472}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{83.018450, 46.836527, 41.801671, 25.187270, - 25.102935, 13.925446, - 13.918592, 9.852338, 5.415789, 4.328539, - 1.999556, 1.359217}, + 25.102935, 13.925446, 13.918592, 9.852338, + 5.415789, 4.328539, 1.999556, 1.359217}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - -.0055746, -.0017521, .0005561, -.0001638, .0001031, - -.7530880, -.3885261, .1996493, -.0920646, .0343839, - -.2583868, -.2509679, .1352715, -.0610444, .0237117, - -.0298978, .7354511, -.4453769, .2176547, -.0823287, - .0186963, .3267092, -.3782728, .2290386, -.0821659, - .0075895, -.1236610, .6849932, -.1118114, .0642914, - -.0093014, .2561285, -.2855077, .2624712, -.1278195, - -.0028118, .0253284, .7646152, -1.3244952, .5449588, - .0005555, -.0035764, .0170906, .9096788, -.2361147, - -.0003073, .0016664, -.0050457, .5881836, -.7002996, - .0000366, -.0001652, .0002686, .0095365, 1.0306082, - -.0000151, .0000656, -.0001065, -.0023955, .2416654}, + -.0055746, -.7530880, -.2583868, -.0298978, .0186963, + .0075895, -.0093014, -.0028118, .0005555, -.0003073, + .0000366, -.0000151, -.0017521, -.3885261, -.2509679, + .7354511, .3267092, -.1236610, .2561285, .0253284, + -.0035764, .0016664, -.0001652, .0000656, .0005561, + .1996493, .1352715, -.4453769, -.3782728, .6849932, + -.2855077, .7646152, .0170906, -.0050457, .0002686, + -.0001065, -.0001638, -.0920646, -.0610444, .2176547, + .2290386, -.1118114, .2624712, -1.3244952, .9096788, + .5881836, .0095365, -.0023955, .0001031, .0343839, + .0237117, -.0823287, -.0821659, .0642914, -.1278195, + .5449588, -.2361147, -.7002996, 1.0306082, .2416654}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{54.653258, 31.812073, 26.239889, 17.292475, - 13.510169, 10.453460, - 7.146561, 4.838823, 3.220235}, + 13.510169, 10.453460, 7.146561, 4.838823, + 3.220235}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector{.0038909, -.0015145, .0007160, .4608977, - -.2526540, .1050504, .4986425, -.3092364, - .1373652, .1446404, .0969944, -.0887128, - -.0516686, .5329369, -.1803875, .0189476, - .4773240, -.4538996, -.0041161, .0456041, - .3245785, .0011286, -.0034510, .7742441, - -.0002231, .0003466, .1715341}, + std::vector{.0038909, .4608977, .4986425, .1446404, + -.0516686, .0189476, -.0041161, .0011286, + -.0002231, -.0015145, -.2526540, -.3092364, + .0969944, .5329369, .4773240, .0456041, + -.0034510, .0003466, .0007160, .1050504, + .1373652, -.0887128, -.1803875, -.4538996, + .3245785, .7742441, .1715341}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, @@ -2564,68 +2562,66 @@ static const std::map k00heavy{ .836903, .612646}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .1148917, .0323053, -.0095859, .0044302, -.0034850, - .0011511, -.0004716, .8865817, -.3896553, .1793650, - -.0914927, .0458017, -.0188380, .0056996, -.0018084, - -.2530307, .1419169, -.0746269, .0342622, -.0147892, - .0041715, .0032439, 1.1779345, -.6291373, .3285305, - -.1550819, .0659132, -.0190195, -.0026644, .0992529, - -.5028569, .3118424, -.1661853, .0687341, -.0209898, - .0024891, .0000240, .7302286, -.1115425, .0363420, - -.0052828, .0037936, -.0017243, .0004731, .7510667, - -1.3488819, .7567324, -.3381737, .0966879, -.0006456, - .0003871, -.0143963, -.1443211, -.5036288, .2871040, - -.0946630, .0008148, -.0006495, .0290129, 1.6772363, - -1.0921824, .4984315, -.1439868, .0003573, -.0001016, - .0024219, .0384172, 1.3679974, -.5123500, .1543836, - -.0002544, .0000785, -.0016462, -.0164785, .2659390, - -.7947457, .2713632, .0000691, -.0000225, .0003814, - .0020801, .0049276, 1.1273943, -.3765702, -.0000388, - .0000120, -.0001952, -.0010821, -.0002693, .3097277, - -.2656102, .0000094, -.0000029, .0000437, .0002065, - .0000138, -.0019019, .6435321, -.0000049, .0000015, - -.0000225, -.0001037, .0000010, .0009616, .5053889}, + .1148917, .8865817, -.0018084, .0032439, -.0026644, + .0024891, -.0017243, -.0006456, .0008148, .0003573, + -.0002544, .0000691, -.0000388, .0000094, -.0000049, + .0323053, -.3896553, -.2530307, 1.1779345, .0992529, + .0000240, .0004731, .0003871, -.0006495, -.0001016, + .0000785, -.0000225, .0000120, -.0000029, .0000015, + -.0095859, .1793650, .1419169, -.6291373, -.5028569, + .7302286, .7510667, -.0143963, .0290129, .0024219, + -.0016462, .0003814, -.0001952, .0000437, -.0000225, + .0044302, -.0914927, -.0746269, .3285305, .3118424, + -.1115425, -1.3488819, -.1443211, 1.6772363, .0384172, + -.0164785, .0020801, -.0010821, .0002065, -.0001037, + -.0034850, .0458017, .0342622, -.1550819, -.1661853, + .0363420, .7567324, -.5036288, -1.0921824, 1.3679974, + .2659390, .0049276, -.0002693, .0000138, .0000010, + .0011511, -.0188380, -.0147892, .0659132, .0687341, + -.0052828, -.3381737, .2871040, .4984315, -.5123500, + -.7947457, 1.1273943, .3097277, -.0019019, .0009616, + -.0004716, .0056996, .0041715, -.0190195, -.0209898, + .0037936, .0966879, -.0946630, -.1439868, .1543836, + .2713632, -.3765702, -.2656102, .6435321, .5053889}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{83.950462, 47.379407, 42.317464, 25.516598, - 25.513192, 14.143135, - 14.143061, 10.014047, + 25.513192, 14.143135, 14.143061, 10.014047, 5.578447, 4.528351, 2.122176, 1.425686}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - -.0055220, -.0017329, .0005520, -.0001655, .0001130, - -.7536588, -.3893565, .2007955, -.0938109, .0363717, - -.2575405, -.2508140, .1356290, -.0620236, .0251220, - -.0304560, .7317337, -.4419165, .2184743, -.0857424, - .0191390, .3265106, -.3769287, .2309898, -.0852562, - .0077302, -.1280490, .7119587, -.1251186, .0783937, - -.0093363, .2625049, -.3065927, .2879628, -.1451990, - -.0029682, .0272547, .7528573, -1.3685537, .5779824, - .0006455, -.0042495, .0176378, .8894145, -.1722212, - -.0003654, .0020572, -.0054979, .6333244, -.8379022, - .0000387, -.0001796, .0002368, .0098144, 1.0861069, - -.0000150, .0000674, -.0000925, -.0022878, .2223175}, + -.0055220, -.7536588, -.2575405, -.0304560, .0191390, + .0077302, -.0093363, -.0029682, .0006455, -.0003654, + .0000387, -.0000150, -.0017329, -.3893565, -.2508140, + .7317337, .3265106, -.1280490, .2625049, .0272547, + -.0042495, .0020572, -.0001796, .0000674, .0005520, + .2007955, .1356290, -.4419165, -.3769287, .7119587, + -.3065927, .7528573, .0176378, -.0054979, .0002368, + -.0000925, -.0001655, -.0938109, -.0620236, .2184743, + .2309898, -.1251186, .2879628, -1.3685537, .8894145, + .6333244, .0098144, -.0022878, .0001130, .0363717, + .0251220, -.0857424, -.0852562, .0783937, -.1451990, + .5779824, -.1722212, -.8379022, 1.0861069, .2223175}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{55.806211, 32.318943, 26.673684, 17.487764, - 13.909369, 10.825716, - 7.265443, 5.033503, 3.419505, 1.865952, - 1.076193}, + 13.909369, 10.825716, 7.265443, 5.033503, + 3.419505, 1.865952, 1.076193}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - .0035600, -.0013609, .0006601, -.0000872, .4573200, - -.2519913, .1071095, -.0304496, .5003718, -.3116220, - .1414353, -.0378562, .1551280, .0870658, -.0895327, - .0119581, -.0630094, .4984930, -.1605303, .0804654, - .0223355, .5155794, -.4797120, .1018100, -.0050780, - .0527689, .3079551, -.0481489, .0018910, -.0068970, - .7812009, -.3603243, -.0005589, .0014045, .1727998, - .0330914, .0001183, -.0003024, .0007864, .6591098, - -.0000338, .0000780, .0002087, .4462350}, + .0035600, .4573200, .5003718, .1551280, -.0630094, + .0223355, -.0050780, .0018910, -.0005589, .0001183, + -.0000338, -.0013609, -.2519913, -.3116220, .0870658, + .4984930, .5155794, .0527689, -.0068970, .0014045, + -.0003024, .0000780, .0006601, .1071095, .1414353, + -.0895327, -.1605303, -.4797120, .3079551, .7812009, + .1727998, .0007864, .0002087, -.0000872, -.0304496, + -.0378562, .0119581, .0804654, .1018100, -.0481489, + -.3603243, .0330914, .6591098, .4462350}, std::vector{5, 5, 5, 1}, std::vector{5, 5, 5, 0}), SlaterTypeAtomicShell( 3, @@ -2655,49 +2651,48 @@ static const std::map k00heavy{ .895730, .642855}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .1200990, .0333656, -.0098424, .0047034, -.0036651, - .0012334, -.0004931, .8815923, -.3914290, .1801121, - -.0923276, .0466871, -.0196466, .0060044, -.0021026, - -.2532484, .1424387, -.0749325, .0347804, -.0153911, - .0044220, .0032826, 1.1801209, -.6313994, .3302920, - -.1575690, .0686177, -.0201109, -.0027010, .0980253, - -.5075807, .3178437, -.1711134, .0724514, -.0223145, - .0025422, -.0004182, .7558642, -.1333352, .0477342, - -.0096437, .0049014, -.0017801, .0006590, .7324852, - -1.3489750, .7660402, -.3519518, .1024187, -.0006966, - .0004392, -.0128007, -.1490560, -.5294024, .3081223, - -.1023554, .0008697, -.0007177, .0262677, 1.6945428, - -1.1153291, .5224699, -.1534364, .0004235, -.0001371, - .0020856, .0410371, 1.4135093, -.4789534, .1380332, - -.0003101, .0001062, -.0014616, -.0184517, .2480229, - -.9213468, .3304689, .0000798, -.0000284, .0003166, - .0021163, .0062890, 1.1468723, -.4054897, -.0000428, - .0000145, -.0001503, -.0010401, -.0005232, .3443889, - -.2701008, .0000095, -.0000032, .0000305, .0001760, - .0000586, -.0014594, .6070797, -.0000047, .0000016, - -.0000148, -.0000830, -.0000191, .0007830, .5455172}, + .1200990, .8815923, -.0021026, .0032826, -.0027010, + .0025422, -.0017801, -.0006966, .0008697, .0004235, + -.0003101, .0000798, -.0000428, .0000095, -.0000047, + .0333656, -.3914290, -.2532484, 1.1801209, .0980253, + -.0004182, .0006590, .0004392, -.0007177, -.0001371, + .0001062, -.0000284, .0000145, -.0000032, .0000016, + -.0098424, .1801121, .1424387, -.6313994, -.5075807, + .7558642, .7324852, -.0128007, .0262677, .0020856, + -.0014616, .0003166, -.0001503, .0000305, -.0000148, + .0047034, -.0923276, -.0749325, .3302920, .3178437, + -.1333352, -1.3489750, -.1490560, 1.6945428, .0410371, + -.0184517, .0021163, -.0010401, .0001760, -.0000830, + -.0036651, .0466871, .0347804, -.1575690, -.1711134, + .0477342, .7660402, -.5294024, -1.1153291, 1.4135093, + .2480229, .0062890, -.0005232, .0000586, -.0000191, + .0012334, -.0196466, -.0153911, .0686177, .0724514, + -.0096437, -.3519518, .3081223, .5224699, -.4789534, + -.9213468, 1.1468723, .3443889, -.0014594, .0007830, + -.0004931, .0060044, .0044220, -.0201109, -.0223145, + .0049014, .1024187, -.1023554, -.1534364, .1380332, + .3304689, -.4054897, -.2701008, .6070797, .5455172}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{85.220586, 47.923019, 42.810133, 25.930725, - 25.894042, 14.310752, - 14.333548, 10.146515, + 25.894042, 14.310752, 14.333548, 10.146515, 5.791359, 4.757648, 2.238531, 1.497187}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - -.0053421, -.0016649, .0005270, -.0001661, .0001191, - -.7545122, -.3902926, .2019788, -.0955038, .0381249, - -.2569314, -.2512736, .1363338, -.0632900, .0264673, - -.0298021, .7224653, -.4364264, .2179909, -.0879567, - .0184939, .3352140, -.3831958, .2354721, -.0888839, - .0075874, -.1321109, .7435981, -.1474655, .0980544, - -.0089373, .2655522, -.3077817, .3066336, -.1582463, - -.0030917, .0303413, .7214663, -1.4038035, .5986024, - .0007417, -.0052866, .0181174, .8197282, -.0648631, - -.0004193, .0025897, -.0057524, .7336526, -1.0066944, - .0000391, -.0001975, .0001987, .0104700, 1.1210335, - -.0000146, .0000719, -.0000825, -.0023044, .2164715}, + -.0053421, -.7545122, -.2569314, -.0298021, .0184939, + .0075874, -.0089373, -.0030917, .0007417, -.0004193, + .0000391, -.0000146, -.0016649, -.3902926, -.2512736, + .7224653, .3352140, -.1321109, .2655522, .0303413, + -.0052866, .0025897, -.0001975, .0000719, .0005270, + .2019788, .1363338, -.4364264, -.3831958, .7435981, + -.3077817, .7214663, .0181174, -.0057524, .0001987, + -.0000825, -.0001661, -.0955038, -.0632900, .2179909, + .2354721, -.1474655, .3066336, -1.4038035, .8197282, + .7336526, .0104700, -.0023044, .0001191, .0381249, + .0264673, -.0879567, -.0888839, .0980544, -.1582463, + .5986024, -.0648631, -1.0066944, 1.1210335, .2164715}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( @@ -2707,15 +2702,15 @@ static const std::map k00heavy{ 3.242964, 1.958372, 1.173942}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - .0031826, -.0012188, .0006064, -.0001103, .4492931, - -.2486148, .1078376, -.0331678, .4986926, -.3126712, - .1446990, -.0427688, .1529973, .0409978, -.0577246, - .0095852, -.0440481, .5472579, -.2208294, .0893049, - .0144247, .5212498, -.4623053, .1262592, -.0034667, - .0395267, .4241750, -.1102053, .0015782, -.0078739, - .7434343, -.3812704, -.0005068, .0017235, .0967889, - .0924581, .0001523, -.0004956, -.0023281, .6905171, - -.0000396, .0001181, .0006631, .3858830}, + .0031826, .4492931, .4986926, .1529973, -.0440481, + .0144247, -.0034667, .0015782, -.0005068, .0001523, + -.0000396, -.0012188, -.2486148, -.3126712, .0409978, + .5472579, .5212498, .0395267, -.0078739, .0017235, + -.0004956, .0001181, .0006064, .1078376, .1446990, + -.0577246, -.2208294, -.4623053, .4241750, .7434343, + .0967889, -.0023281, .0006631, -.0001103, -.0331678, + -.0427688, .0095852, .0893049, .1262592, -.1102053, + -.3812704, .0924581, .6905171, .3858830}, std::vector{5, 5, 5, 2}, std::vector{5, 5, 5, 0}), SlaterTypeAtomicShell( 3, @@ -2745,78 +2740,76 @@ static const std::map k00heavy{ .856942, .621841}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .1256606, .0341863, -.0098148, .0049203, -.0039166, - .0013294, -.0005253, .8762828, -.3929341, .1805054, - -.0930729, .0474400, -.0195784, .0057118, -.0024453, - -.2529999, .1429047, -.0750685, .0348917, -.0150876, - .0040729, .0033408, 1.1836090, -.6347507, .3322846, - -.1590664, .0677603, -.0187601, -.0027538, .0944246, - -.5110795, .3244885, -.1764763, .0734501, -.0215980, - .0026076, -.0001147, .7921960, -.1678046, .0697701, - -.0196615, .0080482, -.0018538, .0004194, .7040066, - -1.3410496, .7603860, -.3410921, .0931346, -.0007395, - .0003408, -.0100891, -.1259436, -.5777359, .3305801, - -.1048969, .0009385, -.0006043, .0220511, 1.6904088, - -1.1024108, .5037307, -.1390012, .0004092, -.0000678, - .0010291, .0375163, 1.3130828, -.4690024, .1375514, - -.0002786, .0000519, -.0007053, -.0146173, .3705680, - -.8526638, .2741537, .0000622, -.0000125, .0001281, - .0012028, .0056215, 1.1336456, -.3643954, -.0000350, - .0000064, -.0000581, -.0006289, -.0005017, .2850500, - -.2421426, .0000089, -.0000016, .0000128, .0001158, - .0000493, -.0027314, .6272943, -.0000046, .0000008, - -.0000064, -.0000569, -.0000165, .0012535, .5138243}, + .1256606, .8762828, -.0024453, .0033408, -.0027538, + .0026076, -.0018538, -.0007395, .0009385, .0004092, + -.0002786, .0000622, -.0000350, .0000089, -.0000046, + .0341863, -.3929341, -.2529999, 1.1836090, .0944246, + -.0001147, .0004194, .0003408, -.0006043, -.0000678, + .0000519, -.0000125, .0000064, -.0000016, .0000008, + -.0098148, .1805054, .1429047, -.6347507, -.5110795, + .7921960, .7040066, -.0100891, .0220511, .0010291, + -.0007053, .0001281, -.0000581, .0000128, -.0000064, + .0049203, -.0930729, -.0750685, .3322846, .3244885, + -.1678046, -1.3410496, -.1259436, 1.6904088, .0375163, + -.0146173, .0012028, -.0006289, .0001158, -.0000569, + -.0039166, .0474400, .0348917, -.1590664, -.1764763, + .0697701, .7603860, -.5777359, -1.1024108, 1.3130828, + .3705680, .0056215, -.0005017, .0000493, -.0000165, + .0013294, -.0195784, -.0150876, .0677603, .0734501, + -.0196615, -.3410921, .3305801, .5037307, -.4690024, + -.8526638, 1.1336456, .2850500, -.0027314, .0012535, + -.0005253, .0057118, .0040729, -.0187601, -.0215980, + .0080482, .0931346, -.1048969, -.1390012, .1375514, + .2741537, -.3643954, -.2421426, .6272943, .5138243}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{86.263329, 48.638467, 43.514489, 26.497383, - 26.436470, 14.678283, - 14.575967, 10.410317, + 26.436470, 14.678283, 14.575967, 10.410317, 5.938724, 4.794282, 2.231963, 1.512972}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - -.0051917, -.0016486, .0005302, -.0001552, .0001053, - -.7487456, -.3876137, .2012140, -.0956927, .0371577, - -.2615860, -.2510255, .1363246, -.0632814, .0255950, - -.0325777, .6832306, -.4066721, .2041402, -.0801994, - .0201456, .3603350, -.3894187, .2414667, -.0900730, - .0085048, -.1465943, .7641091, -.1407530, .0800143, - -.0101368, .2908115, -.4015112, .3687073, -.1809388, - -.0032442, .0303849, .7711521, -1.4760476, .6372965, - .0007086, -.0048395, .0180593, .8613806, -.1791618, - -.0003815, .0022274, -.0049677, .7035924, -.8508784, - .0000397, -.0001929, .0002054, .0105120, 1.0531476, - -.0000157, .0000739, -.0000829, -.0024280, .2499894}, + -.0051917, -.7487456, -.2615860, -.0325777, .0201456, + .0085048, -.0101368, -.0032442, .0007086, -.0003815, + .0000397, -.0000157, -.0016486, -.3876137, -.2510255, + .6832306, .3603350, -.1465943, .2908115, .0303849, + -.0048395, .0022274, -.0001929, .0000739, .0005302, + .2012140, .1363246, -.4066721, -.3894187, .7641091, + -.4015112, .7711521, .0180593, -.0049677, .0002054, + -.0000829, -.0001552, -.0956927, -.0632814, .2041402, + .2414667, -.1407530, .3687073, -1.4760476, .8613806, + .7035924, .0105120, -.0024280, .0001053, .0371577, + .0255950, -.0801994, -.0900730, .0800143, -.1809388, + .6372965, -.1791618, -.8508784, 1.0531476, .2499894}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{58.112116, 33.309553, 27.538253, 18.230484, - 14.427148, 11.238129, - 7.505177, 5.250125, 3.548260, 1.994271, - 1.159970}, + 14.427148, 11.238129, 7.505177, 5.250125, + 3.548260, 1.994271, 1.159970}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - .0030067, -.0011295, .0005736, -.0000836, .4513832, - -.2510022, .1095359, -.0327833, .5010479, -.3159392, - .1473926, -.0419761, .1583126, .0639931, -.0786231, - .0115698, -.0598390, .5186800, -.1771675, .0850987, - .0213613, .5189943, -.5061559, .1222370, -.0049186, - .0498426, .3506529, -.0697808, .0018888, -.0071428, - .7776464, -.3881995, -.0005614, .0015206, .1516008, - .0610383, .0001250, -.0003411, .0000430, .6759252, - -.0000352, .0000775, -.0001011, .4204505}, + .0030067, .4513832, .5010479, .1583126, -.0598390, + .0213613, -.0049186, .0018888, -.0005614, .0001250, + -.0000352, -.0011295, -.2510022, -.3159392, .0639931, + .5186800, .5189943, .0498426, -.0071428, .0015206, + -.0003411, .0000775, .0005736, .1095359, .1473926, + -.0786231, -.1771675, -.5061559, .3506529, .7776464, + .1516008, .0000430, -.0001011, -.0000836, -.0327833, + -.0419761, .0115698, .0850987, .1222370, -.0697808, + -.3881995, .0610383, .6759252, .4204505}, std::vector{5, 5, 5, 1}, std::vector{5, 5, 5, 0}), SlaterTypeAtomicShell( 3, std::vector{31.632165, 19.500417, 12.787924, 8.093836, 7.520518, 4.364677, 2.642847, 1.592222}, std::vector{4, 4, 4, 5, 4, 4, 4, 4}, - std::vector{.0174072, -.0050467, .2513461, -.0859573, - .5307624, -.1560222, -.2857608, .2457048, - .5656323, -.2181933, .0005997, .5327375, - .0000249, .4243645, .0000194, .1168648}, + std::vector{.0174072, .2513461, .5307624, -.2857608, + .5656323, .0005997, .0000249, .0000194, + -.0050467, -.0859573, -.1560222, .2457048, + -.2181933, .5327375, .4243645, .1168648}, std::vector{7, 2}, std::vector{7, 0})})}, {92, SlaterTypeAtom( @@ -2839,27 +2832,27 @@ static const std::map k00heavy{ 0.624455}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.1314908, 0.0360605, -0.0104367, 0.0054282, -0.0042967, - 0.0014728, -0.0005596, 0.8707000, -0.3958082, 0.1817428, - -0.0941977, 0.0484274, -0.0199500, 0.0057314, -0.0027993, - -0.2543688, 0.1442157, -0.0757363, 0.0353325, -0.0152640, - 0.0040598, 0.0034122, 1.1844169, -0.6366599, 0.3337270, - -0.1605925, 0.0683254, -0.0186350, -0.0028187, 0.0972836, - -0.5195679, 0.3331668, -0.1830407, 0.0761320, -0.0220267, - 0.0026946, -0.0023122, 0.8245638, -0.1999833, 0.0905686, - -0.0284888, 0.0104142, -0.0019406, 0.0016114, 0.6819648, - -1.3362989, 0.7577003, -0.3396144, 0.0911806, -0.0008001, - 0.0007082, -0.0072509, -0.1067436, -0.6211925, 0.3534489, - -0.1100545, 0.0010272, -0.0011048, 0.0174997, 1.6897707, - -1.0919565, 0.4974137, -0.1348177, 0.0004334, -0.0002467, - 0.0000580, 0.0368797, 1.2764231, -0.4438245, 0.1282830, - -0.0002902, 0.0001694, -0.0000975, -0.0137299, 0.4240410, - -0.8753248, 0.2754573, 0.0000596, -0.0000351, 0.0000098, - 0.0009063, 0.0062788, 1.1316892, -0.3579043, -0.0000337, - 0.0000192, 0.0000061, -0.0004794, -0.0008014, 0.2752913, - -0.2339463, 0.0000087, -0.0000049, -0.0000029, 0.0000846, - 0.0001061, -0.0028955, 0.6309013, -0.0000045, 0.0000025, - 0.0000016, -0.0000410, -0.0000447, 0.0013112, 0.5074851}, + 0.1314908, 0.8707000, -0.0027993, 0.0034122, -0.0028187, + 0.0026946, -0.0019406, -0.0008001, 0.0010272, 0.0004334, + -0.0002902, 0.0000596, -0.0000337, 0.0000087, -0.0000045, + 0.0360605, -0.3958082, -0.2543688, 1.1844169, 0.0972836, + -0.0023122, 0.0016114, 0.0007082, -0.0011048, -0.0002467, + 0.0001694, -0.0000351, 0.0000192, -0.0000049, 0.0000025, + -0.0104367, 0.1817428, 0.1442157, -0.6366599, -0.5195679, + 0.8245638, 0.6819648, -0.0072509, 0.0174997, 0.0000580, + -0.0000975, 0.0000098, 0.0000061, -0.0000029, 0.0000016, + 0.0054282, -0.0941977, -0.0757363, 0.3337270, 0.3331668, + -0.1999833, -1.3362989, -0.1067436, 1.6897707, 0.0368797, + -0.0137299, 0.0009063, -0.0004794, 0.0000846, -0.0000410, + -0.0042967, 0.0484274, 0.0353325, -0.1605925, -0.1830407, + 0.0905686, 0.7577003, -0.6211925, -1.0919565, 1.2764231, + 0.4240410, 0.0062788, -0.0008014, 0.0001061, -0.0000447, + 0.0014728, -0.0199500, -0.0152640, 0.0683254, 0.0761320, + -0.0284888, -0.3396144, 0.3534489, 0.4974137, -0.4438245, + -0.8753248, 1.1316892, 0.2752913, -0.0028955, 0.0013112, + -0.0005596, 0.0057314, 0.0040598, -0.0186350, -0.0220267, + 0.0104142, 0.0911806, -0.1100545, -0.1348177, 0.1282830, + 0.2754573, -0.3579043, -0.2339463, 0.6309013, 0.5074851}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2869,18 +2862,18 @@ static const std::map k00heavy{ 6.102765, 4.908426, 2.276364, 1.544958}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - -0.0051249, -0.0016296, 0.0005308, -0.0001544, 0.0001039, - -0.7482162, -0.3878068, 0.2019396, -0.0967574, 0.0374712, - -0.2616987, -0.2507736, 0.1366214, -0.0637979, 0.0257179, - -0.0334721, 0.6725172, -0.3976681, 0.2011532, -0.0788096, - 0.0207619, 0.3640839, -0.3881445, 0.2432007, -0.0906799, - 0.0084427, -0.1444753, 0.7651783, -0.1247374, 0.0696329, - -0.0101210, 0.2942467, -0.4382001, 0.3990900, -0.1936617, - -0.0033276, 0.0315213, 0.7935277, -1.5366656, 0.6684159, - 0.0007073, -0.0049035, 0.0191574, 0.8571387, -0.1924570, - -0.0003724, 0.0021978, -0.0050914, 0.7235066, -0.8406671, - 0.0000387, -0.0001905, 0.0002247, 0.0105908, 1.0397185, - -0.0000154, 0.0000735, -0.0000905, -0.0024430, 0.2585087}, + -0.0051249, -0.7482162, -0.2616987, -0.0334721, 0.0207619, + 0.0084427, -0.0101210, -0.0033276, 0.0007073, -0.0003724, + 0.0000387, -0.0000154, -0.0016296, -0.3878068, -0.2507736, + 0.6725172, 0.3640839, -0.1444753, 0.2942467, 0.0315213, + -0.0049035, 0.0021978, -0.0001905, 0.0000735, 0.0005308, + 0.2019396, 0.1366214, -0.3976681, -0.3881445, 0.7651783, + -0.4382001, 0.7935277, 0.0191574, -0.0050914, 0.0002247, + -0.0000905, -0.0001544, -0.0967574, -0.0637979, 0.2011532, + 0.2432007, -0.1247374, 0.3990900, -1.5366656, 0.8571387, + 0.7235066, 0.0105908, -0.0024430, 0.0001039, 0.0374712, + 0.0257179, -0.0788096, -0.0906799, 0.0696329, -0.1936617, + 0.6684159, -0.1924570, -0.8406671, 1.0397185, 0.2585087}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( @@ -2890,15 +2883,15 @@ static const std::map k00heavy{ 3.534011, 2.016503, 1.175780}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - 0.0027152, -0.0010121, 0.0005306, -0.0000765, 0.4452939, - -0.2486259, 0.1096356, -0.0328603, 0.5000852, -0.3169844, - 0.1495831, -0.0427889, 0.1598839, 0.0339453, -0.0599203, - 0.0076067, -0.0505788, 0.5362811, -0.2012601, 0.0873852, - 0.0172429, 0.5327484, -0.5089289, 0.1303788, -0.0040324, - 0.0445032, 0.4056180, -0.0935432, 0.0016720, -0.0073936, - 0.7518230, -0.3848184, -0.0005060, 0.0016063, 0.1266983, - 0.0913131, 0.0001200, -0.0003694, -0.0005318, 0.6762321, - -0.0000336, 0.0000865, 0.0000319, 0.4057067}, + 0.0027152, 0.4452939, 0.5000852, 0.1598839, -0.0505788, + 0.0172429, -0.0040324, 0.0016720, -0.0005060, 0.0001200, + -0.0000336, -0.0010121, -0.2486259, -0.3169844, 0.0339453, + 0.5362811, 0.5327484, 0.0445032, -0.0073936, 0.0016063, + -0.0003694, 0.0000865, 0.0005306, 0.1096356, 0.1495831, + -0.0599203, -0.2012601, -0.5089289, 0.4056180, 0.7518230, + 0.1266983, -0.0005318, 0.0000319, -0.0000765, -0.0328603, + -0.0427889, 0.0076067, 0.0873852, 0.1303788, -0.0935432, + -0.3848184, 0.0913131, 0.6762321, 0.4057067}, std::vector{5, 5, 5, 1}, std::vector{5, 5, 5, 0}), SlaterTypeAtomicShell( 3, @@ -2906,9 +2899,9 @@ static const std::map k00heavy{ 7.637119, 4.494502, 2.762193, 1.697246}, std::vector{4, 4, 4, 5, 4, 4, 4, 4}, std::vector{ - 0.0173262, -0.0052546, 0.2535423, -0.0902488, 0.5411790, - -0.1678375, -0.2693791, 0.2490057, 0.5353342, -0.2087695, - 0.0007264, 0.5444776, 0.0000012, 0.4097294, 0.0000267, + 0.0173262, 0.2535423, 0.5411790, -0.2693791, 0.5353342, + 0.0007264, 0.0000012, 0.0000267, -0.0052546, -0.0902488, + -0.1678375, 0.2490057, -0.2087695, 0.5444776, 0.4097294, 0.1029628}, std::vector{7, 3}, std::vector{7, 0})})}, {93, @@ -2932,27 +2925,27 @@ static const std::map k00heavy{ 0.631665}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.1343917, 0.0368104, -0.0105433, 0.0056178, -0.0045077, - 0.0015484, -0.0005747, 0.8678982, -0.3970082, 0.1821941, - -0.0948431, 0.0491461, -0.0201991, 0.0057232, -0.0029337, - -0.2546249, 0.1447526, -0.0760545, 0.0356050, -0.0153526, - 0.0040282, 0.0034179, 1.1868140, -0.6390351, 0.3355096, - -0.1622336, 0.0688821, -0.0185318, -0.0028359, 0.0953727, - -0.5239401, 0.3390005, -0.1880471, 0.0781109, -0.0222755, - 0.0027276, -0.0024525, 0.8498045, -0.2242182, 0.1070633, - -0.0354662, 0.0122246, -0.0019933, 0.0016558, 0.6643896, - -1.3368266, 0.7571182, -0.3386774, 0.0895205, -0.0008405, - 0.0007142, -0.0048067, -0.0823746, -0.6676425, 0.3774725, - -0.1154583, 0.0010931, -0.0011328, 0.0134876, 1.6835920, - -1.0760378, 0.4880384, -0.1300636, 0.0004426, -0.0002366, - -0.0007013, 0.0359330, 1.2369751, -0.4223888, 0.1204914, - -0.0002907, 0.0001595, 0.0003561, -0.0125797, 0.4790863, - -0.8931137, 0.2757327, 0.0000555, -0.0000307, -0.0000635, - 0.0006273, 0.0066803, 1.1379661, -0.3556423, -0.0000317, - 0.0000168, 0.0000461, -0.0003354, -0.0010071, 0.2577664, - -0.2247304, 0.0000086, -0.0000045, -0.0000133, 0.0000551, - 0.0001516, -0.0033857, 0.6115717, -0.0000044, 0.0000023, - 0.0000069, -0.0000255, -0.0000661, 0.0014761, 0.5262049}, + 0.1343917, 0.8678982, -0.0029337, 0.0034179, -0.0028359, + 0.0027276, -0.0019933, -0.0008405, 0.0010931, 0.0004426, + -0.0002907, 0.0000555, -0.0000317, 0.0000086, -0.0000044, + 0.0368104, -0.3970082, -0.2546249, 1.1868140, 0.0953727, + -0.0024525, 0.0016558, 0.0007142, -0.0011328, -0.0002366, + 0.0001595, -0.0000307, 0.0000168, -0.0000045, 0.0000023, + -0.0105433, 0.1821941, 0.1447526, -0.6390351, -0.5239401, + 0.8498045, 0.6643896, -0.0048067, 0.0134876, -0.0007013, + 0.0003561, -0.0000635, 0.0000461, -0.0000133, 0.0000069, + 0.0056178, -0.0948431, -0.0760545, 0.3355096, 0.3390005, + -0.2242182, -1.3368266, -0.0823746, 1.6835920, 0.0359330, + -0.0125797, 0.0006273, -0.0003354, 0.0000551, -0.0000255, + -0.0045077, 0.0491461, 0.0356050, -0.1622336, -0.1880471, + 0.1070633, 0.7571182, -0.6676425, -1.0760378, 1.2369751, + 0.4790863, 0.0066803, -0.0010071, 0.0001516, -0.0000661, + 0.0015484, -0.0201991, -0.0153526, 0.0688821, 0.0781109, + -0.0354662, -0.3386774, 0.3774725, 0.4880384, -0.4223888, + -0.8931137, 1.1379661, 0.2577664, -0.0033857, 0.0014761, + -0.0005747, 0.0057232, 0.0040282, -0.0185318, -0.0222755, + 0.0122246, 0.0895205, -0.1154583, -0.1300636, 0.1204914, + 0.2757327, -0.3556423, -0.2247304, 0.6115717, 0.5262049}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2962,18 +2955,18 @@ static const std::map k00heavy{ 6.297562, 5.026719, 2.313627, 1.567881}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - -0.0048270, -0.0015541, 0.0005013, -0.0001454, 0.0001005, - -0.7422903, -0.3849882, 0.2010913, -0.0969912, 0.0374270, - -0.2670696, -0.2512748, 0.1368927, -0.0643617, 0.0258674, - -0.0356388, 0.6418773, -0.3751215, 0.1901189, -0.0742010, - 0.0218842, 0.3810820, -0.3935642, 0.2457944, -0.0912397, - 0.0108430, -0.2163944, 0.8841048, -0.2175893, 0.1119455, - -0.0126169, 0.3756981, -0.5804887, 0.5330546, -0.2553151, - -0.0033194, 0.0286987, 0.8061956, -1.5975648, 0.6970016, - 0.0007071, -0.0046485, 0.0192812, 0.8424604, -0.2006762, - -0.0003571, 0.0019768, -0.0046104, 0.7591643, -0.8345362, - 0.0000371, -0.0001713, 0.0002056, 0.0104748, 1.0321561, - -0.0000149, 0.0000666, -0.0000843, -0.0024021, 0.2596025}, + -0.0048270, -0.7422903, -0.2670696, -0.0356388, 0.0218842, + 0.0108430, -0.0126169, -0.0033194, 0.0007071, -0.0003571, + 0.0000371, -0.0000149, -0.0015541, -0.3849882, -0.2512748, + 0.6418773, 0.3810820, -0.2163944, 0.3756981, 0.0286987, + -0.0046485, 0.0019768, -0.0001713, 0.0000666, 0.0005013, + 0.2010913, 0.1368927, -0.3751215, -0.3935642, 0.8841048, + -0.5804887, 0.8061956, 0.0192812, -0.0046104, 0.0002056, + -0.0000843, -0.0001454, -0.0969912, -0.0643617, 0.1901189, + 0.2457944, -0.2175893, 0.5330546, -1.5975648, 0.8424604, + 0.7591643, 0.0104748, -0.0024021, 0.0001005, 0.0374270, + 0.0258674, -0.0742010, -0.0912397, 0.1119455, -0.2553151, + 0.6970016, -0.2006762, -0.8345362, 1.0321561, 0.2596025}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( @@ -2983,15 +2976,15 @@ static const std::map k00heavy{ 3.587342, 2.054373, 1.197641}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - 0.0025074, -0.0009314, 0.0004951, -0.0000702, 0.4434644, - -0.2486235, 0.1107118, -0.0331798, 0.4999990, -0.3190699, - 0.1520348, -0.0435882, 0.1592036, 0.0322588, -0.0578188, - 0.0076451, -0.0479455, 0.5559391, -0.2141228, 0.0909319, - 0.0173030, 0.5151074, -0.5171513, 0.1329712, -0.0040757, - 0.0429752, 0.4253201, -0.1006215, 0.0016040, -0.0065541, - 0.7519919, -0.3868394, -0.0004827, 0.0014416, 0.1204323, - 0.1015471, 0.0001158, -0.0003336, -0.0005976, 0.6756351, - -0.0000325, 0.0000803, 0.0001207, 0.4010019}, + 0.0025074, 0.4434644, 0.4999990, 0.1592036, -0.0479455, + 0.0173030, -0.0040757, 0.0016040, -0.0004827, 0.0001158, + -0.0000325, -0.0009314, -0.2486235, -0.3190699, 0.0322588, + 0.5559391, 0.5151074, 0.0429752, -0.0065541, 0.0014416, + -0.0003336, 0.0000803, 0.0004951, 0.1107118, 0.1520348, + -0.0578188, -0.2141228, -0.5171513, 0.4253201, 0.7519919, + 0.1204323, -0.0005976, 0.0001207, -0.0000702, -0.0331798, + -0.0435882, 0.0076451, 0.0909319, 0.1329712, -0.1006215, + -0.3868394, 0.1015471, 0.6756351, 0.4010019}, std::vector{5, 5, 5, 1}, std::vector{5, 5, 5, 0}), SlaterTypeAtomicShell( 3, @@ -2999,9 +2992,9 @@ static const std::map k00heavy{ 7.711586, 4.587557, 2.847582, 1.776473}, std::vector{4, 4, 4, 5, 4, 4, 4, 4}, std::vector{ - 0.0173290, -0.0054495, 0.2570496, -0.0942117, 0.5549359, - -0.1800340, -0.2495822, 0.2512498, 0.4970536, -0.1889442, - 0.0010352, 0.5524970, -0.0000734, 0.3919522, 0.0000457, + 0.0173290, 0.2570496, 0.5549359, -0.2495822, 0.4970536, + 0.0010352, -0.0000734, 0.0000457, -0.0054495, -0.0942117, + -0.1800340, 0.2512498, -0.1889442, 0.5524970, 0.3919522, 0.0936136}, std::vector{7, 4}, std::vector{7, 0})})}, {94, @@ -3024,74 +3017,73 @@ static const std::map k00heavy{ .814951, .595810}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .1436556, .0384552, -.0108789, .0059652, -.0048504, - .0016712, -.0006464, .8589779, -.3997613, .1831559, - -.0957899, .0499698, -.0200630, .0054881, -.0034071, - -.2548158, .1454995, -.0764420, .0357783, -.0150051, - .0036628, .0035098, 1.1893240, -.6418875, .3374439, - -.1634792, .0676024, -.0171369, -.0029156, .0943748, - -.5300659, .3462940, -.1936684, .0787458, -.0216858, - .0028110, -.0030589, .8780865, -.2544247, .1280517, - -.0444394, .0151179, -.0020805, .0019434, .6462112, - -1.3344042, .7497862, -.3251499, .0796825, -.0008883, - .0007847, -.0016041, -.0464556, -.7227331, .4000135, - -.1185972, .0011832, -.0012633, .0081125, 1.6681655, - -1.0435061, .4580358, -.1133358, .0004202, -.0002363, - -.0015257, .0339193, 1.1736051, -.4401745, .1304115, - -.0002610, .0001503, .0007922, -.0102222, .5539151, - -.8160559, .2240666, .0000493, -.0000283, -.0001330, - .0004367, .0067195, 1.0496782, -.2878553, -.0000281, - .0000155, .0000835, -.0002406, -.0011027, .3014185, - -.2343831, .0000072, -.0000039, -.0000215, .0000318, - .0001579, -.0032962, .7013616, -.0000040, .0000022, - .0000122, -.0000159, -.0000788, .0016022, .4186423}, + .1436556, .8589779, -.0034071, .0035098, -.0029156, + .0028110, -.0020805, -.0008883, .0011832, .0004202, + -.0002610, .0000493, -.0000281, .0000072, -.0000040, + .0384552, -.3997613, -.2548158, 1.1893240, .0943748, + -.0030589, .0019434, .0007847, -.0012633, -.0002363, + .0001503, -.0000283, .0000155, -.0000039, .0000022, + -.0108789, .1831559, .1454995, -.6418875, -.5300659, + .8780865, .6462112, -.0016041, .0081125, -.0015257, + .0007922, -.0001330, .0000835, -.0000215, .0000122, + .0059652, -.0957899, -.0764420, .3374439, .3462940, + -.2544247, -1.3344042, -.0464556, 1.6681655, .0339193, + -.0102222, .0004367, -.0002406, .0000318, -.0000159, + -.0048504, .0499698, .0357783, -.1634792, -.1936684, + .1280517, .7497862, -.7227331, -1.0435061, 1.1736051, + .5539151, .0067195, -.0011027, .0001579, -.0000788, + .0016712, -.0200630, -.0150051, .0676024, .0787458, + -.0444394, -.3251499, .4000135, .4580358, -.4401745, + -.8160559, 1.0496782, .3014185, -.0032962, .0016022, + -.0006464, .0054881, .0036628, -.0171369, -.0216858, + .0151179, .0796825, -.1185972, -.1133358, .1304115, + .2240666, -.2878553, -.2343831, .7013616, .4186423}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{90.239526, 50.777857, 45.540763, 27.998986, - 27.995154, 15.561206, - 14.518508, 11.137490, + 27.995154, 15.561206, 14.518508, 11.137490, 6.391201, 5.039168, 2.307997, 1.580052}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - -.0045190, -.0014786, .0004775, -.0001273, .0000794, - -.7333913, -.3805807, .1993453, -.0965141, .0360158, - -.2747242, -.2513376, .1368721, -.0643105, .0247544, - -.0394074, .5962364, -.3406972, .1726608, -.0651927, - .0240194, .4031346, -.3965095, .2481790, -.0908506, - .0129158, -.2722243, .9610987, -.2563021, .1102291, - -.0152814, .4555404, -.7647791, .6768772, -.3068832, - -.0031190, .0199546, .8869277, -1.6919159, .7386558, - .0006333, -.0034783, .0200532, .9001289, -.2889960, - -.0003160, .0014264, -.0044921, .7029094, -.6988913, - .0000366, -.0001393, .0002515, .0103642, .9491279, - -.0000152, .0000561, -.0000995, -.0024517, .3129415}, + -.0045190, -.7333913, -.2747242, -.0394074, .0240194, + .0129158, -.0152814, -.0031190, .0006333, -.0003160, + .0000366, -.0000152, -.0014786, -.3805807, -.2513376, + .5962364, .4031346, -.2722243, .4555404, .0199546, + -.0034783, .0014264, -.0001393, .0000561, .0004775, + .1993453, .1368721, -.3406972, -.3965095, .9610987, + -.7647791, .8869277, .0200532, -.0044921, .0002515, + -.0000995, -.0001273, -.0965141, -.0643105, .1726608, + .2481790, -.2563021, .6768772, -1.6919159, .9001289, + .7029094, .0103642, -.0024517, .0000794, .0360158, + .0247544, -.0651927, -.0908506, .1102291, -.3068832, + .7386558, -.2889960, -.6988913, .9491279, .3129415}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{61.400727, 34.750009, 28.815000, 19.517891, - 14.876307, 11.601501, - 8.051959, 5.509317, 3.624359}, + 14.876307, 11.601501, 8.051959, 5.509317, + 3.624359}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector{.0024160, -.0009037, .0004816, .4446110, - -.2502599, .1118385, .4995353, -.3215019, - .1538140, .1537642, .0447868, -.0627262, - -.0435339, .6093909, -.2385776, .0177018, - .4518300, -.5273033, -.0040757, .0390323, - .4394790, .0010280, -.0026048, .7687511, - -.0001972, .0003716, .1277065}, + std::vector{.0024160, .4446110, .4995353, .1537642, + -.0435339, .0177018, -.0040757, .0010280, + -.0001972, -.0009037, -.2502599, -.3215019, + .0447868, .6093909, .4518300, .0390323, + -.0026048, .0003716, .0004816, .1118385, + .1538140, -.0627262, -.2385776, -.5273033, + .4394790, .7687511, .1277065}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, std::vector{32.847883, 20.322362, 13.247147, 8.319856, 7.796263, 4.624658, 2.844790, 1.765028}, std::vector{4, 4, 4, 5, 4, 4, 4, 4}, - std::vector{.0174196, -.0054853, .2605935, -.0953211, - .5671416, -.1850768, -.2306420, .2536835, - .4611818, -.1667725, .0013215, .5489358, - -.0001339, .3806911, .0000602, .0989754}, + std::vector{.0174196, .2605935, .5671416, -.2306420, + .4611818, .0013215, -.0001339, .0000602, + -.0054853, -.0953211, -.1850768, .2536835, + -.1667725, .5489358, .3806911, .0989754}, std::vector{7, 6}, std::vector{7, 0})})}, {95, SlaterTypeAtom( @@ -3113,74 +3105,73 @@ static const std::map k00heavy{ .825118, .602749}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .1460397, .0389136, -.0109858, .0061325, -.0050704, - .0017815, -.0006775, .8566752, -.4005491, .1835816, - -.0963816, .0506518, -.0203065, .0055068, -.0035220, - -.2549536, .1457190, -.0766169, .0359256, -.0149782, - .0036111, .0035220, 1.1910776, -.6433276, .3387576, - -.1647040, .0678004, -.0170005, -.0029320, .0926845, - -.5322748, .3502018, -.1976515, .0803468, -.0219235, - .0028444, -.0028822, .8949320, -.2697073, .1406855, - -.0503220, .0166608, -.0021445, .0018647, .6340188, - -1.3406216, .7482576, -.3218277, .0776063, -.0009165, - .0007543, .0003242, -.0062252, -.7762846, .4284102, - -.1252341, .0012523, -.0012500, .0046686, 1.6462872, - -1.0053026, .4361602, -.1058402, .0004133, -.0002088, - -.0019533, .0336752, 1.1844968, -.4599069, .1351714, - -.0002568, .0001338, .0010268, -.0099841, .5469034, - -.7938077, .2143545, .0000482, -.0000252, -.0001673, - .0003999, .0070352, 1.0383038, -.2797509, -.0000274, - .0000137, .0001018, -.0002179, -.0012743, .3083097, - -.2343521, .0000070, -.0000035, -.0000261, .0000266, - .0002011, -.0034847, .6849676, -.0000040, .0000019, - .0000147, -.0000130, -.0001031, .0017022, .4333643}, + .1460397, .8566752, -.0035220, .0035220, -.0029320, + .0028444, -.0021445, -.0009165, .0012523, .0004133, + -.0002568, .0000482, -.0000274, .0000070, -.0000040, + .0389136, -.4005491, -.2549536, 1.1910776, .0926845, + -.0028822, .0018647, .0007543, -.0012500, -.0002088, + .0001338, -.0000252, .0000137, -.0000035, .0000019, + -.0109858, .1835816, .1457190, -.6433276, -.5322748, + .8949320, .6340188, .0003242, .0046686, -.0019533, + .0010268, -.0001673, .0001018, -.0000261, .0000147, + .0061325, -.0963816, -.0766169, .3387576, .3502018, + -.2697073, -1.3406216, -.0062252, 1.6462872, .0336752, + -.0099841, .0003999, -.0002179, .0000266, -.0000130, + -.0050704, .0506518, .0359256, -.1647040, -.1976515, + .1406855, .7482576, -.7762846, -1.0053026, 1.1844968, + .5469034, .0070352, -.0012743, .0002011, -.0001031, + .0017815, -.0203065, -.0149782, .0678004, .0803468, + -.0503220, -.3218277, .4284102, .4361602, -.4599069, + -.7938077, 1.0383038, .3083097, -.0034847, .0017022, + -.0006775, .0055068, .0036111, -.0170005, -.0219235, + .0166608, .0776063, -.1252341, -.1058402, .1351714, + .2143545, -.2797509, -.2343521, .6849676, .4333643}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( 1, std::vector{91.104106, 51.359787, 46.111052, 28.473803, - 28.476350, 15.819973, - 14.584813, 11.386274, + 28.476350, 15.819973, 14.584813, 11.386274, 6.553568, 5.147036, 2.343903, 1.602802}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - -.0045020, -.0014705, .0004760, -.0001280, .0000820, - -.7326890, -.3806881, .1999900, -.0973701, .0361360, - -.2746159, -.2503600, .1365824, -.0644983, .0247506, - -.0406652, .5757745, -.3252391, .1652237, -.0620665, - .0247692, .4111776, -.3973227, .2491890, -.0904064, - .0141849, -.3105350, 1.0201164, -.2906020, .1244550, - -.0168016, .5097992, -.8823064, .7910788, -.3558312, - -.0030283, .0126433, .9319989, -1.7800021, .7758419, - .0006250, -.0029013, .0214162, .8914003, -.2924829, - -.0003067, .0011482, -.0046461, .7233854, -.6929968, - .0000356, -.0001126, .0002754, .0103265, .9387166, - -.0000149, .0000456, -.0001096, -.0024473, .3181897}, + -.0045020, -.7326890, -.2746159, -.0406652, .0247692, + .0141849, -.0168016, -.0030283, .0006250, -.0003067, + .0000356, -.0000149, -.0014705, -.3806881, -.2503600, + .5757745, .4111776, -.3105350, .5097992, .0126433, + -.0029013, .0011482, -.0001126, .0000456, .0004760, + .1999900, .1365824, -.3252391, -.3973227, 1.0201164, + -.8823064, .9319989, .0214162, -.0046461, .0002754, + -.0001096, -.0001280, -.0973701, -.0644983, .1652237, + .2491890, -.2906020, .7910788, -1.7800021, .8914003, + .7233854, .0103265, -.0024473, .0000820, .0361360, + .0247506, -.0620665, -.0904064, .1244550, -.3558312, + .7758419, -.2924829, -.6929968, .9387166, .3181897}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( 2, std::vector{62.341082, 35.192142, 29.205796, 19.795476, - 15.067734, 11.821831, - 8.312521, 5.652153, 3.713707}, + 15.067734, 11.821831, 8.312521, 5.652153, + 3.713707}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector{.0023061, -.0008545, .0004640, .4438410, - -.2508651, .1130190, .4994426, -.3231736, - .1560230, .1551124, .0433156, -.0635875, - -.0451968, .6163186, -.2359800, .0190414, - .4435902, -.5495609, -.0043878, .0414950, - .4427289, .0010181, -.0023050, .7787461, - -.0001955, .0003646, .1300230}, + std::vector{.0023061, .4438410, .4994426, .1551124, + -.0451968, .0190414, -.0043878, .0010181, + -.0001955, -.0008545, -.2508651, -.3231736, + .0433156, .6163186, .4435902, .0414950, + -.0023050, .0003646, .0004640, .1130190, + .1560230, -.0635875, -.2359800, -.5495609, + .4427289, .7787461, .1300230}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, std::vector{33.485222, 20.732321, 13.553845, 8.696144, 8.184470, 4.844213, 2.996931, 1.866870}, std::vector{4, 4, 4, 5, 4, 4, 4, 4}, - std::vector{.0165266, -.0052732, .2558343, -.0962791, - .5650694, -.1867930, -.2009870, .2528636, - .4385830, -.1842378, .0017356, .5515984, - -.0002246, .3850291, .0000521, .1022711}, + std::vector{.0165266, .2558343, .5650694, -.2009870, + .4385830, .0017356, -.0002246, .0000521, + -.0052732, -.0962791, -.1867930, .2528636, + -.1842378, .5515984, .3850291, .1022711}, std::vector{7, 7}, std::vector{7, 0})})}, {96, SlaterTypeAtom( @@ -3203,27 +3194,27 @@ static const std::map k00heavy{ 0.641591}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.1457739, 0.0389593, -0.0109770, 0.0061165, -0.0051989, - 0.0018885, -0.0006867, 0.8569268, -0.4006377, 0.1837645, - -0.0966925, 0.0512726, -0.0209909, 0.0058217, -0.0035053, - -0.2550422, 0.1458250, -0.0768871, 0.0361854, -0.0153598, - 0.0038834, 0.0035054, 1.1931275, -0.6448156, 0.3404227, - -0.1663909, 0.0698018, -0.0181982, -0.0029462, 0.0902015, - -0.5360095, 0.3538549, -0.2019402, 0.0839028, -0.0233991, - 0.0028771, -0.0025719, 0.9037776, -0.2769535, 0.1495896, - -0.0556004, 0.0179369, -0.0021975, 0.0016864, 0.6316244, - -1.3521588, 0.7495505, -0.3275466, 0.0826867, -0.0009325, - 0.0006859, 0.0021603, 0.0429812, -0.8321985, 0.4675772, - -0.1384611, 0.0013121, -0.0011829, 0.0013414, 1.6133999, - -0.9563855, 0.4193337, -0.1058510, 0.0004205, -0.0001750, - -0.0024854, 0.0351851, 1.3017975, -0.5171379, 0.1492857, - -0.0002780, 0.0001203, 0.0014269, -0.0119188, 0.4252356, - -0.7981327, 0.2329953, 0.0000571, -0.0000250, -0.0002538, - 0.0006370, 0.0073113, 1.0595774, -0.3053938, -0.0000317, - 0.0000132, 0.0001472, -0.0003243, -0.0012961, 0.3270210, - -0.2457436, 0.0000075, -0.0000031, -0.0000345, 0.0000416, - 0.0002062, -0.0022251, 0.6229734, -0.0000040, 0.0000016, - 0.0000182, -0.0000195, -0.0000985, 0.0010915, 0.5052593}, + 0.1457739, 0.8569268, -0.0035053, 0.0035054, -0.0029462, + 0.0028771, -0.0021975, -0.0009325, 0.0013121, 0.0004205, + -0.0002780, 0.0000571, -0.0000317, 0.0000075, -0.0000040, + 0.0389593, -0.4006377, -0.2550422, 1.1931275, 0.0902015, + -0.0025719, 0.0016864, 0.0006859, -0.0011829, -0.0001750, + 0.0001203, -0.0000250, 0.0000132, -0.0000031, 0.0000016, + -0.0109770, 0.1837645, 0.1458250, -0.6448156, -0.5360095, + 0.9037776, 0.6316244, 0.0021603, 0.0013414, -0.0024854, + 0.0014269, -0.0002538, 0.0001472, -0.0000345, 0.0000182, + 0.0061165, -0.0966925, -0.0768871, 0.3404227, 0.3538549, + -0.2769535, -1.3521588, 0.0429812, 1.6133999, 0.0351851, + -0.0119188, 0.0006370, -0.0003243, 0.0000416, -0.0000195, + -0.0051989, 0.0512726, 0.0361854, -0.1663909, -0.2019402, + 0.1495896, 0.7495505, -0.8321985, -0.9563855, 1.3017975, + 0.4252356, 0.0073113, -0.0012961, 0.0002062, -0.0000985, + 0.0018885, -0.0209909, -0.0153598, 0.0698018, 0.0839028, + -0.0556004, -0.3275466, 0.4675772, 0.4193337, -0.5171379, + -0.7981327, 1.0595774, 0.3270210, -0.0022251, 0.0010915, + -0.0006867, 0.0058217, 0.0038834, -0.0181982, -0.0233991, + 0.0179369, 0.0826867, -0.1384611, -0.1058510, 0.1492857, + 0.2329953, -0.3053938, -0.2457436, 0.6229734, 0.5052593}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -3233,18 +3224,18 @@ static const std::map k00heavy{ 6.659121, 5.292248, 2.433730, 1.651093}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - -0.0043285, -0.0014223, 0.0004718, -0.0001210, 0.0000886, - -0.7287062, -0.3789511, 0.1996065, -0.0979745, 0.0373032, - -0.2779879, -0.2505372, 0.1371473, -0.0650980, 0.0257901, - -0.0422379, 0.5540005, -0.3090416, 0.1583838, -0.0610327, - 0.0255911, 0.4242144, -0.3994093, 0.2534729, -0.0933263, - 0.0141049, -0.2981920, 1.0096628, -0.2676226, 0.1231104, - -0.0167307, 0.4990899, -0.9117542, 0.8006235, -0.3704743, - -0.0033257, 0.0193092, 0.9549671, -1.8165633, 0.8059597, - 0.0006811, -0.0035789, 0.0234032, 0.8898696, -0.2668566, - -0.0003456, 0.0015032, -0.0057131, 0.7310071, -0.7651239, - 0.0000377, -0.0001378, 0.0003092, 0.0100743, 0.9962628, - -0.0000152, 0.0000543, -0.0001223, -0.0022957, 0.2836083}, + -0.0043285, -0.7287062, -0.2779879, -0.0422379, 0.0255911, + 0.0141049, -0.0167307, -0.0033257, 0.0006811, -0.0003456, + 0.0000377, -0.0000152, -0.0014223, -0.3789511, -0.2505372, + 0.5540005, 0.4242144, -0.2981920, 0.4990899, 0.0193092, + -0.0035789, 0.0015032, -0.0001378, 0.0000543, 0.0004718, + 0.1996065, 0.1371473, -0.3090416, -0.3994093, 1.0096628, + -0.9117542, 0.9549671, 0.0234032, -0.0057131, 0.0003092, + -0.0001223, -0.0001210, -0.0979745, -0.0650980, 0.1583838, + 0.2534729, -0.2676226, 0.8006235, -1.8165633, 0.8898696, + 0.7310071, 0.0100743, -0.0022957, 0.0000886, 0.0373032, + 0.0257901, -0.0610327, -0.0933263, 0.1231104, -0.3704743, + 0.8059597, -0.2668566, -0.7651239, 0.9962628, 0.2836083}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( @@ -3254,15 +3245,15 @@ static const std::map k00heavy{ 3.705816, 2.098537, 1.201851}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - 0.0021388, -0.0007807, 0.0004338, -0.0000442, 0.4379510, - -0.2485072, 0.1133748, -0.0322109, 0.4977560, -0.3228816, - 0.1577942, -0.0427339, 0.1624925, 0.0128543, -0.0462592, - 0.0037513, -0.0428277, 0.5816735, -0.2330614, 0.0927599, - 0.0162799, 0.5063575, -0.5502053, 0.1356400, -0.0037116, - 0.0412005, 0.4864189, -0.1185316, 0.0013245, -0.0056060, - 0.7395945, -0.3624088, -0.0003900, 0.0012931, 0.0996661, - 0.1315444, 0.0000942, -0.0002952, -0.0009050, 0.6580025, - -0.0000268, 0.0000756, 0.0002808, 0.4023585}, + 0.0021388, 0.4379510, 0.4977560, 0.1624925, -0.0428277, + 0.0162799, -0.0037116, 0.0013245, -0.0003900, 0.0000942, + -0.0000268, -0.0007807, -0.2485072, -0.3228816, 0.0128543, + 0.5816735, 0.5063575, 0.0412005, -0.0056060, 0.0012931, + -0.0002952, 0.0000756, 0.0004338, 0.1133748, 0.1577942, + -0.0462592, -0.2330614, -0.5502053, 0.4864189, 0.7395945, + 0.0996661, -0.0009050, 0.0002808, -0.0000442, -0.0322109, + -0.0427339, 0.0037513, 0.0927599, 0.1356400, -0.1185316, + -0.3624088, 0.1315444, 0.6580025, 0.4023585}, std::vector{5, 5, 5, 1}, std::vector{5, 5, 5, 0}), SlaterTypeAtomicShell( 3, @@ -3270,9 +3261,9 @@ static const std::map k00heavy{ 8.445016, 4.983619, 3.134988, 1.990129}, std::vector{4, 4, 4, 5, 4, 4, 4, 4}, std::vector{ - 0.0167613, -0.0056270, 0.2600937, -0.1024179, 0.5789462, - -0.2022137, -0.1389546, 0.2395839, 0.3587465, -0.1557370, - 0.0028061, 0.5680970, -0.0004387, 0.3696676, 0.0000925, + 0.0167613, 0.2600937, 0.5789462, -0.1389546, 0.3587465, + 0.0028061, -0.0004387, 0.0000925, -0.0056270, -0.1024179, + -0.2022137, 0.2395839, -0.1557370, 0.5680970, 0.3696676, 0.0803504}, std::vector{7, 7}, std::vector{7, 0})})}, {97, @@ -3295,27 +3286,27 @@ static const std::map k00heavy{ .910937, .649692}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .1457679, .0394389, -.0111785, .0063240, -.0054226, - .0019958, -.0007173, .8569284, -.4013003, .1842221, - -.0972803, .0519146, -.0212320, .0058624, -.0035086, - -.2556131, .1462231, -.0771630, .0363682, -.0153755, - .0038612, .0034974, 1.1943747, -.6458938, .3415480, - -.1674477, .0700279, -.0181513, -.0029511, .0895413, - -.5385884, .3576288, -.2058191, .0855049, -.0237393, - .0029067, -.0027239, .9161492, -.2881508, .1604951, - -.0607443, .0193666, -.0022621, .0018006, .6236080, - -1.3597697, .7460039, -.3235534, .0808033, -.0009572, - .0007151, .0035950, .0873811, -.8886224, .4972771, - -.1460761, .0013806, -.0012552, -.0015996, 1.5847192, - -.9085497, .3929104, -.0976081, .0004128, -.0001742, - -.0026680, .0365353, 1.3133997, -.5347427, .1541836, - -.0002742, .0001204, .0015315, -.0126901, .4141148, - -.7777131, .2246120, .0000565, -.0000251, -.0002681, - .0007651, .0077828, 1.0483251, -.2974203, -.0000313, - .0000132, .0001542, -.0003906, -.0015242, .3346769, - -.2491092, .0000073, -.0000031, -.0000355, .0000560, - .0002501, -.0020504, .6123837, -.0000039, .0000016, - .0000186, -.0000269, -.0001204, .0010264, .5156076}, + .1457679, .8569284, -.0035086, .0034974, -.0029511, + .0029067, -.0022621, -.0009572, .0013806, .0004128, + -.0002742, .0000565, -.0000313, .0000073, -.0000039, + .0394389, -.4013003, -.2556131, 1.1943747, .0895413, + -.0027239, .0018006, .0007151, -.0012552, -.0001742, + .0001204, -.0000251, .0000132, -.0000031, .0000016, + -.0111785, .1842221, .1462231, -.6458938, -.5385884, + .9161492, .6236080, .0035950, -.0015996, -.0026680, + .0015315, -.0002681, .0001542, -.0000355, .0000186, + .0063240, -.0972803, -.0771630, .3415480, .3576288, + -.2881508, -1.3597697, .0873811, 1.5847192, .0365353, + -.0126901, .0007651, -.0003906, .0000560, -.0000269, + -.0054226, .0519146, .0363682, -.1674477, -.2058191, + .1604951, .7460039, -.8886224, -.9085497, 1.3133997, + .4141148, .0077828, -.0015242, .0002501, -.0001204, + .0019958, -.0212320, -.0153755, .0700279, .0855049, + -.0607443, -.3235534, .4972771, .3929104, -.5347427, + -.7777131, 1.0483251, .3346769, -.0020504, .0010264, + -.0007173, .0058624, .0038612, -.0181513, -.0237393, + .0193666, .0808033, -.1460761, -.0976081, .1541836, + .2246120, -.2974203, -.2491092, .6123837, .5156076}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -3326,18 +3317,18 @@ static const std::map k00heavy{ 6.802757, 5.389001, 2.469651, 1.672196}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - -.0043066, -.0014050, .0004688, -.0001218, .0000907, - -.7290202, -.3795963, .2004933, -.0988946, .0375163, - -.2770461, -.2494507, .1368775, -.0652655, .0258156, - -.0430827, .5373019, -.2959189, .1518435, -.0583176, - .0260676, .4278123, -.3974160, .2528225, -.0924686, - .0152188, -.3421105, 1.0753345, -.3072139, .1396928, - -.0181468, .5623898, -1.0493721, .9351706, -.4300417, - -.0030618, .0089462, 1.0134902, -1.9160768, .8512364, - .0006412, -.0027647, .0247082, .8914367, -.2775313, - -.0003229, .0011281, -.0059049, .7382556, -.7538785, - .0000355, -.0001046, .0003336, .0098753, .9925248, - -.0000144, .0000414, -.0001312, -.0022330, .2835106}, + -.0043066, -.7290202, -.2770461, -.0430827, .0260676, + .0152188, -.0181468, -.0030618, .0006412, -.0003229, + .0000355, -.0000144, -.0014050, -.3795963, -.2494507, + .5373019, .4278123, -.3421105, .5623898, .0089462, + -.0027647, .0011281, -.0001046, .0000414, .0004688, + .2004933, .1368775, -.2959189, -.3974160, 1.0753345, + -1.0493721, 1.0134902, .0247082, -.0059049, .0003336, + -.0001312, -.0001218, -.0988946, -.0652655, .1518435, + .2528225, -.3072139, .9351706, -1.9160768, .8914367, + .7382556, .0098753, -.0022330, .0000907, .0375163, + .0258156, -.0583176, -.0924686, .1396928, -.4300417, + .8512364, -.2775313, -.7538785, .9925248, .2835106}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( @@ -3347,25 +3338,25 @@ static const std::map k00heavy{ 3.664204, 2.075910, 1.176063}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - .0020207, -.0007475, .0004090, -.0000349, .4361436, - -.2483343, .1141664, -.0310459, .4958913, -.3240069, - .1591904, -.0412544, .1604699, .0106592, -.0397578, - .0027386, -.0355344, .6308654, -.2756870, .0989814, - .0145153, .4628888, -.5355496, .1275632, -.0034852, - .0351893, .5357972, -.1340026, .0011502, -.0040579, - .7249167, -.3339863, -.0003344, .0009485, .0833506, - .1442840, .0000845, -.0002289, -.0013088, .6443847, - -.0000239, .0000564, .0003197, .4067204}, + .0020207, .4361436, .4958913, .1604699, -.0355344, + .0145153, -.0034852, .0011502, -.0003344, .0000845, + -.0000239, -.0007475, -.2483343, -.3240069, .0106592, + .6308654, .4628888, .0351893, -.0040579, .0009485, + -.0002289, .0000564, .0004090, .1141664, .1591904, + -.0397578, -.2756870, -.5355496, .5357972, .7249167, + .0833506, -.0013088, .0003197, -.0000349, -.0310459, + -.0412544, .0027386, .0989814, .1275632, -.1340026, + -.3339863, .1442840, .6443847, .4067204}, std::vector{5, 5, 5, 1}, std::vector{5, 5, 5, 0}), SlaterTypeAtomicShell( 3, std::vector{34.300865, 21.309989, 13.913638, 8.985940, 8.603271, 5.070205, 3.182839, 2.022226}, std::vector{4, 4, 4, 5, 4, 4, 4, 4}, - std::vector{.0164484, -.0056095, .2589570, -.1037726, - .5839797, -.2079473, -.1352509, .2528897, - .3500958, -.1545272, .0028374, .5710814, - -.0003389, .3592487, .0001078, .0772493}, + std::vector{.0164484, .2589570, .5839797, -.1352509, + .3500958, .0028374, -.0003389, .0001078, + -.0056095, -.1037726, -.2079473, .2528897, + -.1545272, .5710814, .3592487, .0772493}, std::vector{7, 7}, std::vector{7, 1})})}, {98, SlaterTypeAtom( @@ -3388,27 +3379,27 @@ static const std::map k00heavy{ 0.612276}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.1438653, 0.0393326, -0.0111501, 0.0064546, -0.0055045, - 0.0019724, -0.0007332, 0.8587662, -0.4011032, 0.1843192, - -0.0977235, 0.0522586, -0.0208203, 0.0055153, -0.0034235, - -0.2558131, 0.1463017, -0.0771950, 0.0364529, -0.0150197, - 0.0034926, 0.0034641, 1.1961259, -0.6469928, 0.3424971, - -0.1682442, 0.0685613, -0.0166608, -0.0029303, 0.0871355, - -0.5390839, 0.3606379, -0.2082502, 0.0843203, -0.0224730, - 0.0028988, -0.0020908, 0.9304552, -0.3026099, 0.1705347, - -0.0635043, 0.0201323, -0.0023015, 0.0014621, 0.6127751, - -1.3660880, 0.7443860, -0.3136633, 0.0719339, -0.0009869, - 0.0006103, 0.0056422, 0.1076020, -0.9306212, 0.5065497, - -0.1430550, 0.0014403, -0.0011101, -0.0056517, 1.5805752, - -0.8870488, 0.3711586, -0.0842184, 0.0003938, -0.0001229, - -0.0028968, 0.0366072, 1.2037579, -0.4956960, 0.1431913, - -0.0002457, 0.0000820, 0.0015487, -0.0112758, 0.5363006, - -0.7517861, 0.1931930, 0.0000456, -0.0000157, -0.0002425, - 0.0005881, 0.0077201, 0.9885804, -0.2510578, -0.0000255, - 0.0000081, 0.0001399, -0.0003124, -0.0015564, 0.3484117, - -0.2392202, 0.0000062, -0.0000019, -0.0000332, 0.0000466, - 0.0002524, -0.0029144, 0.6842411, -0.0000035, 0.0000011, - 0.0000188, -0.0000246, -0.0001332, 0.0014694, 0.4275269}, + 0.1438653, 0.8587662, -0.0034235, 0.0034641, -0.0029303, + 0.0028988, -0.0023015, -0.0009869, 0.0014403, 0.0003938, + -0.0002457, 0.0000456, -0.0000255, 0.0000062, -0.0000035, + 0.0393326, -0.4011032, -0.2558131, 1.1961259, 0.0871355, + -0.0020908, 0.0014621, 0.0006103, -0.0011101, -0.0001229, + 0.0000820, -0.0000157, 0.0000081, -0.0000019, 0.0000011, + -0.0111501, 0.1843192, 0.1463017, -0.6469928, -0.5390839, + 0.9304552, 0.6127751, 0.0056422, -0.0056517, -0.0028968, + 0.0015487, -0.0002425, 0.0001399, -0.0000332, 0.0000188, + 0.0064546, -0.0977235, -0.0771950, 0.3424971, 0.3606379, + -0.3026099, -1.3660880, 0.1076020, 1.5805752, 0.0366072, + -0.0112758, 0.0005881, -0.0003124, 0.0000466, -0.0000246, + -0.0055045, 0.0522586, 0.0364529, -0.1682442, -0.2082502, + 0.1705347, 0.7443860, -0.9306212, -0.8870488, 1.2037579, + 0.5363006, 0.0077201, -0.0015564, 0.0002524, -0.0001332, + 0.0019724, -0.0208203, -0.0150197, 0.0685613, 0.0843203, + -0.0635043, -0.3136633, 0.5065497, 0.3711586, -0.4956960, + -0.7517861, 0.9885804, 0.3484117, -0.0029144, 0.0014694, + -0.0007332, 0.0055153, 0.0034926, -0.0166608, -0.0224730, + 0.0201323, 0.0719339, -0.1430550, -0.0842184, 0.1431913, + 0.1931930, -0.2510578, -0.2392202, 0.6842411, 0.4275269}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -3418,18 +3409,18 @@ static const std::map k00heavy{ 6.992505, 5.450385, 2.459366, 1.676074}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - -0.0042445, -0.0013877, 0.0004708, -0.0001242, 0.0000845, - -0.7269172, -0.3788920, 0.2006187, -0.0991731, 0.0363127, - -0.2783860, -0.2489153, 0.1369209, -0.0654102, 0.0248770, - -0.0445325, 0.5186532, -0.2822518, 0.1448658, -0.0537443, - 0.0268499, 0.4355608, -0.3979065, 0.2530579, -0.0900228, - 0.0159588, -0.3636972, 1.1096284, -0.3204079, 0.1333142, - -0.0190442, 0.5954029, -1.1389670, 1.0245052, -0.4521538, - -0.0030802, 0.0055279, 1.0553365, -1.9965948, 0.8671024, - 0.0006142, -0.0025242, 0.0256213, 0.8855063, -0.3080866, - -0.0002911, 0.0009541, -0.0053179, 0.7550227, -0.6731104, - 0.0000338, -0.0000972, 0.0003535, 0.0101604, 0.9096380, - -0.0000143, 0.0000399, -0.0001403, -0.0023664, 0.3369377}, + -0.0042445, -0.7269172, -0.2783860, -0.0445325, 0.0268499, + 0.0159588, -0.0190442, -0.0030802, 0.0006142, -0.0002911, + 0.0000338, -0.0000143, -0.0013877, -0.3788920, -0.2489153, + 0.5186532, 0.4355608, -0.3636972, 0.5954029, 0.0055279, + -0.0025242, 0.0009541, -0.0000972, 0.0000399, 0.0004708, + 0.2006187, 0.1369209, -0.2822518, -0.3979065, 1.1096284, + -1.1389670, 1.0553365, 0.0256213, -0.0053179, 0.0003535, + -0.0001403, -0.0001242, -0.0991731, -0.0654102, 0.1448658, + 0.2530579, -0.3204079, 1.0245052, -1.9965948, 0.8855063, + 0.7550227, 0.0101604, -0.0023664, 0.0000845, 0.0363127, + 0.0248770, -0.0537443, -0.0900228, 0.1333142, -0.4521538, + 0.8671024, -0.3080866, -0.6731104, 0.9096380, 0.3369377}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( @@ -3439,12 +3430,12 @@ static const std::map k00heavy{ 3.898454}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - 0.0019301, -0.0007068, 0.0004005, 0.4369901, -0.2497374, - 0.1150118, 0.4968820, -0.3265685, 0.1612201, 0.1596459, - 0.0203560, -0.0484321, -0.0390571, 0.6629813, -0.2718837, - 0.0177828, 0.4160922, -0.5790154, -0.0043631, 0.0401529, - 0.4944454, 0.0008966, -0.0015168, 0.7769690, -0.0001758, - 0.0003440, 0.1191100}, + 0.0019301, 0.4369901, 0.4968820, 0.1596459, -0.0390571, + 0.0177828, -0.0043631, 0.0008966, -0.0001758, -0.0007068, + -0.2497374, -0.3265685, 0.0203560, 0.6629813, 0.4160922, + 0.0401529, -0.0015168, 0.0003440, 0.0004005, 0.1150118, + 0.1612201, -0.0484321, -0.2718837, -0.5790154, 0.4944454, + 0.7769690, 0.1191100}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, @@ -3452,9 +3443,9 @@ static const std::map k00heavy{ 9.107124, 5.183159, 3.200821, 1.986833}, std::vector{4, 4, 4, 5, 4, 4, 4, 4}, std::vector{ - 0.0159877, -0.0053753, 0.2584705, -0.1029228, 0.5923681, - -0.2066520, -0.0682969, 0.2367190, 0.2771927, -0.1375522, - 0.0034340, 0.5589028, -0.0002859, 0.3656115, 0.0001446, + 0.0159877, 0.2584705, 0.5923681, -0.0682969, 0.2771927, + 0.0034340, -0.0002859, 0.0001446, -0.0053753, -0.1029228, + -0.2066520, 0.2367190, -0.1375522, 0.5589028, 0.3656115, 0.0954020}, std::vector{7, 7}, std::vector{7, 3})})}, {99, @@ -3477,27 +3468,27 @@ static const std::map k00heavy{ .852686, .616339}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .1419005, .0395710, -.0113946, .0066097, -.0056652, - .0020331, -.0007459, .8606608, -.4013389, .1847590, - -.0981965, .0527739, -.0209549, .0055085, -.0033386, - -.2565251, .1465841, -.0774860, .0366503, -.0150389, - .0034642, .0034388, 1.1969701, -.6474645, .3434268, - -.1691562, .0686639, -.0165407, -.0029247, .0868766, - -.5418164, .3636321, -.2114515, .0853726, -.0225860, - .0029161, -.0023335, .9361168, -.3069887, .1772964, - -.0663777, .0208296, -.0023532, .0016611, .6112334, - -1.3770720, .7416387, -.3099981, .0700393, -.0010049, - .0006804, .0070614, .1504028, -.9850523, .5323505, - -.1485996, .0014981, -.0012383, -.0086374, 1.5506589, - -.8375474, .3447785, -.0763100, .0003853, -.0001415, - -.0030833, .0383352, 1.2031217, -.5005692, .1434700, - -.0002411, .0000941, .0016558, -.0121244, .5367645, - -.7404148, .1879379, .0000442, -.0000177, -.0002550, - .0006924, .0080291, .9771131, -.2447455, -.0000246, - .0000093, .0001462, -.0003664, -.0017032, .3554018, - -.2386982, .0000059, -.0000022, -.0000345, .0000591, - .0002810, -.0028443, .6792990, -.0000034, .0000012, - .0000196, -.0000317, -.0001493, .0014407, .4309606}, + .1419005, .8606608, -.0033386, .0034388, -.0029247, + .0029161, -.0023532, -.0010049, .0014981, .0003853, + -.0002411, .0000442, -.0000246, .0000059, -.0000034, + .0395710, -.4013389, -.2565251, 1.1969701, .0868766, + -.0023335, .0016611, .0006804, -.0012383, -.0001415, + .0000941, -.0000177, .0000093, -.0000022, .0000012, + -.0113946, .1847590, .1465841, -.6474645, -.5418164, + .9361168, .6112334, .0070614, -.0086374, -.0030833, + .0016558, -.0002550, .0001462, -.0000345, .0000196, + .0066097, -.0981965, -.0774860, .3434268, .3636321, + -.3069887, -1.3770720, .1504028, 1.5506589, .0383352, + -.0121244, .0006924, -.0003664, .0000591, -.0000317, + -.0056652, .0527739, .0366503, -.1691562, -.2114515, + .1772964, .7416387, -.9850523, -.8375474, 1.2031217, + .5367645, .0080291, -.0017032, .0002810, -.0001493, + .0020331, -.0209549, -.0150389, .0686639, .0853726, + -.0663777, -.3099981, .5323505, .3447785, -.5005692, + -.7404148, .9771131, .3554018, -.0028443, .0014407, + -.0007459, .0055085, .0034642, -.0165407, -.0225860, + .0208296, .0700393, -.1485996, -.0763100, .1434700, + .1879379, -.2447455, -.2386982, .6792990, .4309606}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -3508,18 +3499,18 @@ static const std::map k00heavy{ 7.027037, 5.502393, 2.501660, 1.703475}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - -.0044414, -.0014721, .0005254, -.0001269, .0000792, - -.7337124, -.3829110, .2032428, -.1009905, .0368073, - -.2705810, -.2480581, .1371068, -.0651127, .0245227, - -.0365660, .4178846, -.2225241, .1160215, -.0430135, - .0168048, .5523292, -.4516253, .2882260, -.1038199, - .0086423, -.1879467, .8087502, -.0644447, .0146462, - -.0107908, .3977531, -.8503501, .6991868, -.3046647, - -.0030559, .0344945, 1.0342001, -1.9074558, .8314537, - .0005189, -.0044386, .0271219, .9320064, -.3420493, - -.0002523, .0017874, -.0062903, .7016593, -.6343600, - .0000293, -.0001801, .0004387, .0099792, .8955315, - -.0000122, .0000732, -.0001717, -.0023136, .3496188}, + -.0044414, -.7337124, -.2705810, -.0365660, .0168048, + .0086423, -.0107908, -.0030559, .0005189, -.0002523, + .0000293, -.0000122, -.0014721, -.3829110, -.2480581, + .4178846, .5523292, -.1879467, .3977531, .0344945, + -.0044386, .0017874, -.0001801, .0000732, .0005254, + .2032428, .1371068, -.2225241, -.4516253, .8087502, + -.8503501, 1.0342001, .0271219, -.0062903, .0004387, + -.0001717, -.0001269, -.1009905, -.0651127, .1160215, + .2882260, -.0644447, .6991868, -1.9074558, .9320064, + .7016593, .0099792, -.0023136, .0000792, .0368073, + .0245227, -.0430135, -.1038199, .0146462, -.3046647, + .8314537, -.3420493, -.6343600, .8955315, .3496188}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( @@ -3528,23 +3519,23 @@ static const std::map k00heavy{ 15.949616, 12.583516, 9.109259, 6.116274, 3.995607}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector{.0018474, -.0006711, .0003903, .4349363, - -.2494555, .1155788, .4959896, -.3273611, - .1628010, .1622752, .0130083, -.0452600, - -.0391932, .6679902, -.2700131, .0183807, - .4138067, -.6009865, -.0045622, .0430046, - .4940577, .0008746, -.0012679, .7867131, - -.0001735, .0003459, .1234768}, + std::vector{.0018474, .4349363, .4959896, .1622752, + -.0391932, .0183807, -.0045622, .0008746, + -.0001735, -.0006711, -.2494555, -.3273611, + .0130083, .6679902, .4138067, .0430046, + -.0012679, .0003459, .0003903, .1155788, + .1628010, -.0452600, -.2700131, -.6009865, + .4940577, .7867131, .1234768}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, std::vector{35.378820, 22.011322, 14.373323, 9.446536, 9.271063, 5.285284, 3.259830, 2.025012}, std::vector{4, 4, 4, 5, 4, 4, 4, 4}, - std::vector{.0154794, -.0052708, .2560824, -.1036081, - .5962524, -.2119565, -.0697409, .2471170, - .2762219, -.1395023, .0033936, .5628926, - -.0002036, .3587591, .0001508, .0914460}, + std::vector{.0154794, .2560824, .5962524, -.0697409, + .2762219, .0033936, -.0002036, .0001508, + -.0052708, -.1036081, -.2119565, .2471170, + -.1395023, .5628926, .3587591, .0914460}, std::vector{7, 7}, std::vector{7, 4})})}, {100, SlaterTypeAtom( @@ -3567,27 +3558,27 @@ static const std::map k00heavy{ 0.620714}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.1408700, 0.0394851, -0.0114126, 0.0066378, -0.0057566, - 0.0020730, -0.0007535, 0.8616598, -0.4012189, 0.1849384, - -0.0985176, 0.0531954, -0.0210569, 0.0054959, -0.0033009, - -0.2566108, 0.1465388, -0.0776110, 0.0367754, -0.0150162, - 0.0034289, 0.0034233, 1.1987077, -0.6484021, 0.3446116, - -0.1701948, 0.0687857, -0.0164367, -0.0029287, 0.0844499, - -0.5430780, 0.3656603, -0.2140152, 0.0861939, -0.0226428, - 0.0029381, -0.0016998, 0.9396990, -0.3090754, 0.1824828, - -0.0687535, 0.0213798, -0.0024059, 0.0013005, 0.6110312, - -1.3883210, 0.7388707, -0.3058988, 0.0681385, -0.0010200, - 0.0005568, 0.0082153, 0.1913731, -1.0373638, 0.5574892, - -0.1538622, 0.0015523, -0.0010642, -0.0112320, 1.5208755, - -0.7884216, 0.3182334, -0.0685890, 0.0003739, -0.0000921, - -0.0031699, 0.0401977, 1.2108487, -0.5133332, 0.1456379, - -0.0002344, 0.0000639, 0.0017035, -0.0130686, 0.5286860, - -0.7215356, 0.1811399, 0.0000428, -0.0000124, -0.0002600, - 0.0008274, 0.0081122, 0.9691344, -0.2401295, -0.0000238, - 0.0000063, 0.0001482, -0.0004357, -0.0017553, 0.3593683, - -0.2372250, 0.0000057, -0.0000015, -0.0000350, 0.0000756, - 0.0002946, -0.0028707, 0.6726867, -0.0000033, 0.0000008, - 0.0000198, -0.0000410, -0.0001568, 0.0014535, 0.4364098}, + 0.1408700, 0.8616598, -0.0033009, 0.0034233, -0.0029287, + 0.0029381, -0.0024059, -0.0010200, 0.0015523, 0.0003739, + -0.0002344, 0.0000428, -0.0000238, 0.0000057, -0.0000033, + 0.0394851, -0.4012189, -0.2566108, 1.1987077, 0.0844499, + -0.0016998, 0.0013005, 0.0005568, -0.0010642, -0.0000921, + 0.0000639, -0.0000124, 0.0000063, -0.0000015, 0.0000008, + -0.0114126, 0.1849384, 0.1465388, -0.6484021, -0.5430780, + 0.9396990, 0.6110312, 0.0082153, -0.0112320, -0.0031699, + 0.0017035, -0.0002600, 0.0001482, -0.0000350, 0.0000198, + 0.0066378, -0.0985176, -0.0776110, 0.3446116, 0.3656603, + -0.3090754, -1.3883210, 0.1913731, 1.5208755, 0.0401977, + -0.0130686, 0.0008274, -0.0004357, 0.0000756, -0.0000410, + -0.0057566, 0.0531954, 0.0367754, -0.1701948, -0.2140152, + 0.1824828, 0.7388707, -1.0373638, -0.7884216, 1.2108487, + 0.5286860, 0.0081122, -0.0017553, 0.0002946, -0.0001568, + 0.0020730, -0.0210569, -0.0150162, 0.0687857, 0.0861939, + -0.0687535, -0.3058988, 0.5574892, 0.3182334, -0.5133332, + -0.7215356, 0.9691344, 0.3593683, -0.0028707, 0.0014535, + -0.0007535, 0.0054959, 0.0034289, -0.0164367, -0.0226428, + 0.0213798, 0.0681385, -0.1538622, -0.0685890, 0.1456379, + 0.1811399, -0.2401295, -0.2372250, 0.6726867, 0.4364098}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -3597,18 +3588,18 @@ static const std::map k00heavy{ 7.131364, 5.581213, 2.539015, 1.726341}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - -0.0045122, -0.0015025, 0.0005450, -0.0001242, 0.0000798, - -0.7354322, -0.3842516, 0.2044700, -0.1020537, 0.0369866, - -0.2674683, -0.2467221, 0.1366002, -0.0647394, 0.0242940, - -0.0364398, 0.3835987, -0.1991211, 0.1040589, -0.0384723, - 0.0151756, 0.5755022, -0.4550108, 0.2925419, -0.1047998, - 0.0076801, -0.1778216, 0.7707727, -0.0206699, -0.0057264, - -0.0097988, 0.4007038, -0.8818673, 0.7104373, -0.3067326, - -0.0027794, 0.0341891, 1.0784983, -1.9535680, 0.8491683, - 0.0004620, -0.0043278, 0.0283924, 0.9455603, -0.3544645, - -0.0002267, 0.0017508, -0.0066914, 0.6895804, -0.6170947, - 0.0000266, -0.0001788, 0.0004784, 0.0097899, 0.8848237, - -0.0000111, 0.0000726, -0.0001864, -0.0022477, 0.3575362}, + -0.0045122, -0.7354322, -0.2674683, -0.0364398, 0.0151756, + 0.0076801, -0.0097988, -0.0027794, 0.0004620, -0.0002267, + 0.0000266, -0.0000111, -0.0015025, -0.3842516, -0.2467221, + 0.3835987, 0.5755022, -0.1778216, 0.4007038, 0.0341891, + -0.0043278, 0.0017508, -0.0001788, 0.0000726, 0.0005450, + 0.2044700, 0.1366002, -0.1991211, -0.4550108, 0.7707727, + -0.8818673, 1.0784983, 0.0283924, -0.0066914, 0.0004784, + -0.0001864, -0.0001242, -0.1020537, -0.0647394, 0.1040589, + 0.2925419, -0.0206699, 0.7104373, -1.9535680, 0.9455603, + 0.6895804, 0.0097899, -0.0022477, 0.0000798, 0.0369866, + 0.0242940, -0.0384723, -0.1047998, -0.0057264, -0.3067326, + 0.8491683, -0.3544645, -0.6170947, 0.8848237, 0.3575362}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( @@ -3618,12 +3609,12 @@ static const std::map k00heavy{ 4.043504}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - 0.0017890, -0.0006497, 0.0003771, 0.4343495, -0.2499826, - 0.1165277, 0.4947945, -0.3283106, 0.1641611, 0.1624089, - 0.0104194, -0.0424192, -0.0373370, 0.6898988, -0.2862497, - 0.0180682, 0.3942821, -0.6089090, -0.0046126, 0.0425400, - 0.5179644, 0.0008258, -0.0010058, 0.7858385, -0.0001651, - 0.0003402, 0.1185226}, + 0.0017890, 0.4343495, 0.4947945, 0.1624089, -0.0373370, + 0.0180682, -0.0046126, 0.0008258, -0.0001651, -0.0006497, + -0.2499826, -0.3283106, 0.0104194, 0.6898988, 0.3942821, + 0.0425400, -0.0010058, 0.0003402, 0.0003771, 0.1165277, + 0.1641611, -0.0424192, -0.2862497, -0.6089090, 0.5179644, + 0.7858385, 0.1185226}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, @@ -3631,9 +3622,9 @@ static const std::map k00heavy{ 9.535894, 5.379614, 3.315605, 2.061897}, std::vector{4, 4, 4, 5, 4, 4, 4, 4}, std::vector{ - 0.0149429, -0.0051511, 0.2538679, -0.1042033, 0.6017065, - -0.2181763, -0.0540005, 0.2485000, 0.2571561, -0.1306147, - 0.0035731, 0.5658439, -0.0001186, 0.3514027, 0.0001753, + 0.0149429, 0.2538679, 0.6017065, -0.0540005, 0.2571561, + 0.0035731, -0.0001186, 0.0001753, -0.0051511, -0.1042033, + -0.2181763, 0.2485000, -0.1306147, 0.5658439, 0.3514027, 0.0878651}, std::vector{7, 7}, std::vector{7, 5})})}, {101, @@ -3657,27 +3648,27 @@ static const std::map k00heavy{ 0.624338}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.1387007, 0.0393327, -0.0114802, 0.0067210, -0.0058566, - 0.0020815, -0.0007466, 0.8637621, -0.4009507, 0.1851420, - -0.0988838, 0.0536066, -0.0211037, 0.0054638, -0.0032184, - -0.2568815, 0.1464984, -0.0776931, 0.0368801, -0.0150194, - 0.0034090, 0.0034018, 1.1999673, -0.6488705, 0.3454397, - -0.1710300, 0.0688760, -0.0163474, -0.0029223, 0.0826898, - -0.5431963, 0.3670729, -0.2160638, 0.0865612, -0.0225590, - 0.0029566, -0.0011652, 0.9430390, -0.3102048, 0.1867612, - -0.0699546, 0.0215364, -0.0024654, 0.0010186, 0.6091989, - -1.3993738, 0.7360743, -0.3030232, 0.0667691, -0.0010423, - 0.0004685, 0.0090713, 0.2281715, -1.0875373, 0.5787286, - -0.1579232, 0.0016115, -0.0009347, -0.0133204, 1.4944859, - -0.7430410, 0.2951928, -0.0621286, 0.0003703, -0.0000608, - -0.0031974, 0.0423528, 1.1840322, -0.4970305, 0.1398206, - -0.0002310, 0.0000448, 0.0017020, -0.0139344, 0.5570785, - -0.7283184, 0.1818166, 0.0000407, -0.0000088, -0.0002481, - 0.0009005, 0.0084677, 0.9656736, -0.2379489, -0.0000227, - 0.0000043, 0.0001421, -0.0004784, -0.0019402, 0.3561557, - -0.2333172, 0.0000056, -0.0000010, -0.0000338, 0.0000874, - 0.0003303, -0.0028583, 0.6685742, -0.0000031, 0.0000006, - 0.0000191, -0.0000476, -0.0001759, 0.0014392, 0.4396392}, + 0.1387007, 0.8637621, -0.0032184, 0.0034018, -0.0029223, + 0.0029566, -0.0024654, -0.0010423, 0.0016115, 0.0003703, + -0.0002310, 0.0000407, -0.0000227, 0.0000056, -0.0000031, + 0.0393327, -0.4009507, -0.2568815, 1.1999673, 0.0826898, + -0.0011652, 0.0010186, 0.0004685, -0.0009347, -0.0000608, + 0.0000448, -0.0000088, 0.0000043, -0.0000010, 0.0000006, + -0.0114802, 0.1851420, 0.1464984, -0.6488705, -0.5431963, + 0.9430390, 0.6091989, 0.0090713, -0.0133204, -0.0031974, + 0.0017020, -0.0002481, 0.0001421, -0.0000338, 0.0000191, + 0.0067210, -0.0988838, -0.0776931, 0.3454397, 0.3670729, + -0.3102048, -1.3993738, 0.2281715, 1.4944859, 0.0423528, + -0.0139344, 0.0009005, -0.0004784, 0.0000874, -0.0000476, + -0.0058566, 0.0536066, 0.0368801, -0.1710300, -0.2160638, + 0.1867612, 0.7360743, -1.0875373, -0.7430410, 1.1840322, + 0.5570785, 0.0084677, -0.0019402, 0.0003303, -0.0001759, + 0.0020815, -0.0211037, -0.0150194, 0.0688760, 0.0865612, + -0.0699546, -0.3030232, 0.5787286, 0.2951928, -0.4970305, + -0.7283184, 0.9656736, 0.3561557, -0.0028583, 0.0014392, + -0.0007466, 0.0054638, 0.0034090, -0.0163474, -0.0225590, + 0.0215364, 0.0667691, -0.1579232, -0.0621286, 0.1398206, + 0.1818166, -0.2379489, -0.2333172, 0.6685742, 0.4396392}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -3687,18 +3678,18 @@ static const std::map k00heavy{ 7.268828, 5.674396, 2.570074, 1.744131}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - -0.0045776, -0.0015402, 0.0005644, -0.0001286, 0.0000836, - -0.7373153, -0.3856345, 0.2057248, -0.1030817, 0.0371323, - -0.2641188, -0.2458139, 0.1361881, -0.0645509, 0.0241469, - -0.0363809, 0.3532552, -0.1788596, 0.0933026, -0.0343753, - 0.0133867, 0.5965129, -0.4583021, 0.2949639, -0.1048525, - 0.0069554, -0.1828417, 0.7737909, -0.0150088, -0.0086991, - -0.0088859, 0.4155587, -0.9297820, 0.7448659, -0.3189347, - -0.0024995, 0.0348440, 1.1038132, -1.9909940, 0.8614517, - 0.0004070, -0.0043721, 0.0293378, 0.9434374, -0.3575239, - -0.0001980, 0.0017456, -0.0067581, 0.6977626, -0.6089449, - 0.0000231, -0.0001787, 0.0004908, 0.0096707, 0.8781403, - -0.0000097, 0.0000728, -0.0001916, -0.0022198, 0.3600879}, + -0.0045776, -0.7373153, -0.2641188, -0.0363809, 0.0133867, + 0.0069554, -0.0088859, -0.0024995, 0.0004070, -0.0001980, + 0.0000231, -0.0000097, -0.0015402, -0.3856345, -0.2458139, + 0.3532552, 0.5965129, -0.1828417, 0.4155587, 0.0348440, + -0.0043721, 0.0017456, -0.0001787, 0.0000728, 0.0005644, + 0.2057248, 0.1361881, -0.1788596, -0.4583021, 0.7737909, + -0.9297820, 1.1038132, 0.0293378, -0.0067581, 0.0004908, + -0.0001916, -0.0001286, -0.1030817, -0.0645509, 0.0933026, + 0.2949639, -0.0150088, 0.7448659, -1.9909940, 0.9434374, + 0.6977626, 0.0096707, -0.0022198, 0.0000836, 0.0371323, + 0.0241469, -0.0343753, -0.1048525, -0.0086991, -0.3189347, + 0.8614517, -0.3575239, -0.6089449, 0.8781403, 0.3600879}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( @@ -3708,12 +3699,12 @@ static const std::map k00heavy{ 4.112831}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, std::vector{ - 0.0018018, -0.0006551, 0.0003824, 0.4340911, -0.2507179, - 0.1175069, 0.4929951, -0.3286528, 0.1653317, 0.1634259, - 0.0058138, -0.0398263, -0.0364908, 0.6983340, -0.2894925, - 0.0180152, 0.3878846, -0.6239066, -0.0046140, 0.0442815, - 0.5283939, 0.0007797, -0.0008967, 0.7886670, -0.0001581, - 0.0003581, 0.1179015}, + 0.0018018, 0.4340911, 0.4929951, 0.1634259, -0.0364908, + 0.0180152, -0.0046140, 0.0007797, -0.0001581, -0.0006551, + -0.2507179, -0.3286528, 0.0058138, 0.6983340, 0.3878846, + 0.0442815, -0.0008967, 0.0003581, 0.0003824, 0.1175069, + 0.1653317, -0.0398263, -0.2894925, -0.6239066, 0.5283939, + 0.7886670, 0.1179015}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, @@ -3721,9 +3712,9 @@ static const std::map k00heavy{ 9.835102, 5.518981, 3.405016, 2.116027}, std::vector{4, 4, 4, 5, 4, 4, 4, 4}, std::vector{ - 0.0143953, -0.0050084, 0.2509049, -0.1045139, 0.6042434, - -0.2218970, -0.0418247, 0.2488345, 0.2453018, -0.1319842, - 0.0036293, 0.5670575, 0.0000479, 0.3503629, 0.0001910, + 0.0143953, 0.2509049, 0.6042434, -0.0418247, 0.2453018, + 0.0036293, 0.0000479, 0.0001910, -0.0050084, -0.1045139, + -0.2218970, 0.2488345, -0.1319842, 0.5670575, 0.3503629, 0.0880302}, std::vector{7, 7}, std::vector{7, 6})})}, {102, @@ -3746,27 +3737,27 @@ static const std::map k00heavy{ .876639, .629030}, std::vector{1, 1, 2, 2, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - .1364676, .0393215, -.0115945, .0068190, -.0059169, - .0020751, -.0007375, .8659139, -.4008501, .1853961, - -.0992593, .0539525, -.0211187, .0054285, -.0031134, - -.2573282, .1466151, -.0778695, .0370768, -.0150525, - .0033974, .0033671, 1.2011636, -.6494591, .3463486, - -.1719749, .0689825, -.0162704, -.0029063, .0814267, - -.5448679, .3694243, -.2183128, .0869743, -.0225073, - .0029562, -.0009850, .9474120, -.3135844, .1910351, - -.0711191, .0216897, -.0025009, .0009497, .6084230, - -1.4101384, .7352500, -.3008970, .0656491, -.0010589, - .0004551, .0104448, .2551998, -1.1296356, .5964934, - -.1612179, .0016598, -.0009204, -.0164162, 1.4783337, - -.7084604, .2770787, -.0569932, .0003613, -.0000545, - -.0033139, .0442524, 1.1710426, -.4941868, .1376932, - -.0002233, .0000409, .0017452, -.0145965, .5735763, - -.7237010, .1795510, .0000390, -.0000081, -.0002508, - .0009991, .0082731, .9613819, -.2353908, -.0000218, - .0000040, .0001437, -.0005337, -.0018701, .3549266, - -.2304471, .0000054, -.0000010, -.0000346, .0001026, - .0003172, -.0028951, .6599199, -.0000030, .0000005, - .0000195, -.0000561, -.0001680, .0014503, .4475546}, + .1364676, .8659139, -.0031134, .0033671, -.0029063, + .0029562, -.0025009, -.0010589, .0016598, .0003613, + -.0002233, .0000390, -.0000218, .0000054, -.0000030, + .0393215, -.4008501, -.2573282, 1.2011636, .0814267, + -.0009850, .0009497, .0004551, -.0009204, -.0000545, + .0000409, -.0000081, .0000040, -.0000010, .0000005, + -.0115945, .1853961, .1466151, -.6494591, -.5448679, + .9474120, .6084230, .0104448, -.0164162, -.0033139, + .0017452, -.0002508, .0001437, -.0000346, .0000195, + .0068190, -.0992593, -.0778695, .3463486, .3694243, + -.3135844, -1.4101384, .2551998, 1.4783337, .0442524, + -.0145965, .0009991, -.0005337, .0001026, -.0000561, + -.0059169, .0539525, .0370768, -.1719749, -.2183128, + .1910351, .7352500, -1.1296356, -.7084604, 1.1710426, + .5735763, .0082731, -.0018701, .0003172, -.0001680, + .0020751, -.0211187, -.0150525, .0689825, .0869743, + -.0711191, -.3008970, .5964934, .2770787, -.4941868, + -.7237010, .9613819, .3549266, -.0028951, .0014503, + -.0007375, .0054285, .0033974, -.0162704, -.0225073, + .0216897, .0656491, -.1612179, -.0569932, .1376932, + .1795510, -.2353908, -.2304471, .6599199, .4475546}, std::vector{1, 1, 1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -3776,18 +3767,18 @@ static const std::map k00heavy{ 7.458310, 5.783785, 2.597180, 1.759335}, std::vector{2, 2, 3, 3, 4, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - -.0047339, -.0016179, .0005942, -.0001556, .0001003, - -.7415176, -.3882385, .2076598, -.1043629, .0373332, - -.2578971, -.2450315, .1355469, -.0646260, .0241938, - -.0362544, .3229765, -.1595406, .0821625, -.0301668, - .0109512, .6211588, -.4645107, .2941388, -.1030213, - .0061198, -.2027213, .8342880, -.0702979, .0162568, - -.0076054, .4399591, -.9826939, .7998145, -.3404168, - -.0021857, .0382717, 1.0841796, -1.9981090, .8579754, - .0003556, -.0049374, .0287858, .9280226, -.3513832, - -.0001667, .0019065, -.0059307, .7294651, -.6122229, - .0000193, -.0001964, .0004321, .0096390, .8727290, - -.0000081, .0000809, -.0001696, -.0022341, .3604510}, + -.0047339, -.7415176, -.2578971, -.0362544, .0109512, + .0061198, -.0076054, -.0021857, .0003556, -.0001667, + .0000193, -.0000081, -.0016179, -.3882385, -.2450315, + .3229765, .6211588, -.2027213, .4399591, .0382717, + -.0049374, .0019065, -.0001964, .0000809, .0005942, + .2076598, .1355469, -.1595406, -.4645107, .8342880, + -.9826939, 1.0841796, .0287858, -.0059307, .0004321, + -.0001696, -.0001556, -.1043629, -.0646260, .0821625, + .2941388, -.0702979, .7998145, -1.9981090, .9280226, + .7294651, .0096390, -.0022341, .0001003, .0373332, + .0241938, -.0301668, -.1030213, .0162568, -.3404168, + .8579754, -.3513832, -.6122229, .8727290, .3604510}, std::vector{3, 3, 3, 3, 3}, std::vector{3, 3, 3, 3, 3}), SlaterTypeAtomicShell( @@ -3796,21 +3787,21 @@ static const std::map k00heavy{ 16.602324, 13.180192, 9.669792, 6.431985, 4.179803}, std::vector{3, 3, 4, 4, 4, 4, 4, 4, 4}, - std::vector{.0018034, -.0006550, .0003875, .4329225, - -.2508932, .1181715, .4907430, -.3284640, - .1662275, .1654909, -.0026462, -.0351180, - -.0347585, .6968628, -.2878379, .0171925, - .3946168, -.6363817, -.0043185, .0456965, - .5336724, .0007127, -.0009084, .7881967, - -.0001478, .0003860, .1169122}, + std::vector{.0018034, .4329225, .4907430, .1654909, + -.0347585, .0171925, -.0043185, .0007127, + -.0001478, -.0006550, -.2508932, -.3284640, + -.0026462, .6968628, .3946168, .0456965, + -.0009084, .0003860, .0003875, .1181715, + .1662275, -.0351180, -.2878379, -.6363817, + .5336724, .7881967, .1169122}, std::vector{5, 5, 5}, std::vector{5, 5, 5}), SlaterTypeAtomicShell( 3, std::vector{37.081617, 23.121378, 15.134123, 10.033310, 10.032716, 5.628460, 3.475147, 2.163825}, std::vector{4, 4, 4, 5, 4, 4, 4, 4}, - std::vector{.0138844, -.0048541, .2484870, -.1043918, - .6083247, -.2260613, -.0399880, .2544537, - .2415370, -.1315052, .0028220, .5692081, - -.0003651, .3455787, .0000742, .0857519}, + std::vector{.0138844, .2484870, .6083247, -.0399880, + .2415370, .0028220, -.0003651, .0000742, + -.0048541, -.1043918, -.2260613, .2544537, + -.1315052, .5692081, .3455787, .0857519}, std::vector{7, 7}, std::vector{7, 7})})}}; diff --git a/include/integratorxx/atomic_densities/k99l_anion.hpp b/include/integratorxx/atomic_densities/k99l_anion.hpp index 7e17ce0..14ef891 100644 --- a/include/integratorxx/atomic_densities/k99l_anion.hpp +++ b/include/integratorxx/atomic_densities/k99l_anion.hpp @@ -37,10 +37,10 @@ static const std::map k99l_anion{ 0.170515}, std::vector{1, 1, 1, 1, 1, 2, 1, 2, 1}, std::vector{ - 0.0013502, 0.0001816, -0.0530207, -0.0043493, -0.1534049, - -0.0298684, -0.8060139, -0.0112505, -0.0043575, -0.2120289, - 0.0002544, 0.1374335, -0.0001533, 0.7291380, 0.0001577, - 0.1614524, -0.0001454, 0.0987841}, + 0.0013502, -0.0530207, -0.1534049, -0.8060139, -0.0043575, + 0.0002544, -0.0001533, 0.0001577, -0.0001454, 0.0001816, + -0.0043493, -0.0298684, -0.0112505, -0.2120289, 0.1374335, + 0.7291380, 0.1614524, 0.0987841}, std::vector{1, 1}, std::vector{1, 1})})}, {4, SlaterTypeAtom(4, std::vector{})}, {5, @@ -60,10 +60,10 @@ static const std::map k99l_anion{ 0.230077}, std::vector{2, 1, 2, 1, 1, 2, 1, 1, 1}, std::vector{ - 0.0005772, -0.0001176, 0.2253930, 0.0135701, 0.1429940, - 0.0352836, 0.6591629, -0.2012845, -0.0000833, -0.4143896, - 0.0010341, 0.0986559, 0.0003328, 0.8873742, 0.0001253, - 0.3004764, 0.0000050, 0.0017500}, + 0.0005772, 0.2253930, 0.1429940, 0.6591629, -0.0000833, + 0.0010341, 0.0003328, 0.0001253, 0.0000050, -0.0001176, + 0.0135701, 0.0352836, -0.2012845, -0.4143896, 0.0986559, + 0.8873742, 0.3004764, 0.0017500}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, @@ -91,10 +91,10 @@ static const std::map k99l_anion{ 0.392560}, std::vector{2, 1, 2, 1, 1, 2, 1, 1, 1}, std::vector{ - -0.0005423, -0.0001251, -0.2314477, 0.0128461, -0.1507135, - 0.0309079, -0.6430904, -0.1919809, -0.0022351, -0.3898360, - -0.0014913, 0.0663604, -0.0001203, 0.7370742, -0.0003117, - 0.4387447, 0.0000043, 0.0022083}, + -0.0005423, -0.2314477, -0.1507135, -0.6430904, -0.0022351, + -0.0014913, -0.0001203, -0.0003117, 0.0000043, -0.0001251, + 0.0128461, 0.0309079, -0.1919809, -0.3898360, 0.0663604, + 0.7370742, 0.4387447, 0.0022083}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, @@ -122,10 +122,10 @@ static const std::map k99l_anion{ 0.432913}, std::vector{2, 1, 2, 1, 1, 2, 1, 1, 1}, std::vector{ - -0.0005078, -0.0001243, -0.2080903, 0.0148869, -0.1346853, - 0.0297488, -0.6711541, -0.1833422, -0.0109793, -0.3856396, - -0.0014067, 0.1068689, -0.0001516, 0.8429430, -0.0002992, - 0.2729199, 0.0000010, 0.0015565}, + -0.0005078, -0.2080903, -0.1346853, -0.6711541, -0.0109793, + -0.0014067, -0.0001516, -0.0002992, 0.0000010, -0.0001243, + 0.0148869, 0.0297488, -0.1833422, -0.3856396, 0.1068689, + 0.8429430, 0.2729199, 0.0015565}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, @@ -153,10 +153,10 @@ static const std::map k99l_anion{ 0.509457}, std::vector{2, 1, 2, 1, 1, 2, 1, 1, 1}, std::vector{ - -0.0004660, -0.0001224, -0.1969044, 0.0136299, -0.1272168, - 0.0260227, -0.6798388, -0.1631544, -0.0195203, -0.3892215, - -0.0016231, 0.1399950, -0.0001018, 0.8737968, -0.0003173, - 0.1945784, 0.0000043, 0.0012193}, + -0.0004660, -0.1969044, -0.1272168, -0.6798388, -0.0195203, + -0.0016231, -0.0001018, -0.0003173, 0.0000043, -0.0001224, + 0.0136299, 0.0260227, -0.1631544, -0.3892215, 0.1399950, + 0.8737968, 0.1945784, 0.0012193}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, @@ -184,10 +184,10 @@ static const std::map k99l_anion{ 0.601642}, std::vector{2, 1, 2, 1, 1, 2, 1, 1, 1}, std::vector{ - -0.0004533, -0.0001162, -0.1771801, 0.0165729, -0.1147043, - 0.0264193, -0.7054388, -0.1725638, -0.0240787, -0.3974454, - -0.0016901, 0.1299886, -0.0002417, 0.8655486, -0.0003235, - 0.2209765, 0.0000010, 0.0013423}, + -0.0004533, -0.1771801, -0.1147043, -0.7054388, -0.0240787, + -0.0016901, -0.0002417, -0.0003235, 0.0000010, -0.0001162, + 0.0165729, 0.0264193, -0.1725638, -0.3974454, 0.1299886, + 0.8655486, 0.2209765, 0.0013423}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, @@ -218,13 +218,13 @@ static const std::map k99l_anion{ 0.278296, 0.163409}, std::vector{2, 1, 2, 1, 1, 2, 1, 1, 1, 2, 1}, std::vector{ - -0.0004508, -0.0001007, 0.0000113, -0.1704241, 0.0302092, - -0.0027062, -0.1142421, 0.0363231, -0.0033864, -0.7205942, - -0.2555745, 0.0233291, -0.0151250, -0.5003298, 0.0538025, - -0.0015844, -0.0165269, -0.0090077, -0.0010215, 1.3397395, - -0.0732966, 0.0000259, 0.0035027, -0.3143869, -0.0000053, - -0.0002299, 0.7793485, 0.0000069, 0.0002262, 0.2695675, - -0.0000052, -0.0001631, 0.1628299}, + -0.0004508, -0.1704241, -0.1142421, -0.7205942, -0.0151250, + -0.0015844, -0.0010215, 0.0000259, -0.0000053, 0.0000069, + -0.0000052, -0.0001007, 0.0302092, 0.0363231, -0.2555745, + -0.5003298, -0.0165269, 1.3397395, 0.0035027, -0.0002299, + 0.0002262, -0.0001631, 0.0000113, -0.0027062, -0.0033864, + 0.0233291, 0.0538025, -0.0090077, -0.0732966, -0.3143869, + 0.7793485, 0.2695675, 0.1628299}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -255,13 +255,13 @@ static const std::map k99l_anion{ 0.524197, 0.200917}, std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1, 1}, std::vector{ - -0.0005862, -0.0001532, 0.0000359, -0.2745534, 0.0179503, - 0.0004280, -0.1936497, 0.0252617, -0.0016231, 0.3281195, - 0.1929742, -0.0113958, -0.8498816, -0.5672029, 0.1869008, - 0.0026152, 0.3768408, 0.0277493, -0.0014977, 0.7095238, - 0.0122557, 0.0003879, 0.0306829, -0.9429818, -0.0000525, - -0.0008124, 1.1632146, 0.0000287, 0.0005450, 0.2733734, - -0.0000032, -0.0000422, 0.0024096}, + -0.0005862, -0.2745534, -0.1936497, 0.3281195, -0.8498816, + 0.0026152, -0.0014977, 0.0003879, -0.0000525, 0.0000287, + -0.0000032, -0.0001532, 0.0179503, 0.0252617, 0.1929742, + -0.5672029, 0.3768408, 0.7095238, 0.0306829, -0.0008124, + 0.0005450, -0.0000422, 0.0000359, 0.0004280, -0.0016231, + -0.0113958, 0.1869008, 0.0277493, 0.0122557, -0.9429818, + 1.1632146, 0.2733734, 0.0024096}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -270,11 +270,11 @@ static const std::map k99l_anion{ 0.590791, 0.334303, 0.200917}, std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2, 2}, std::vector{ - -0.0000463, 0.0000070, -0.0044618, 0.0006386, 0.1384590, - -0.0202861, 0.0994466, -0.0172449, 0.4739996, -0.0580203, - -0.2294286, 0.0051942, 0.5686738, -0.1354115, 0.0010362, - 0.3306397, -0.0000047, 0.4862200, 0.0000596, 0.3060346, - -0.0000031, 0.0249529}, + -0.0000463, -0.0044618, 0.1384590, 0.0994466, 0.4739996, + -0.2294286, 0.5686738, 0.0010362, -0.0000047, 0.0000596, + -0.0000031, 0.0000070, 0.0006386, -0.0202861, -0.0172449, + -0.0580203, 0.0051942, -0.1354115, 0.3306397, 0.4862200, + 0.3060346, 0.0249529}, std::vector{3, 2}, std::vector{3, 0})})}, {14, SlaterTypeAtom( @@ -296,13 +296,13 @@ static const std::map k99l_anion{ 0.351588}, std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1, 1}, std::vector{ - -0.0005203, -0.0001399, 0.0000377, -0.2524369, 0.0201415, - 0.0018499, -0.1770929, 0.0259300, -0.0003553, 0.3352238, - 0.1782044, 0.0002560, -0.8924653, -0.5717747, 0.2240457, - 0.0030277, 0.3405770, 0.0840205, -0.0019611, 0.7307786, - 0.0130346, 0.0006791, 0.0494446, -1.1052918, -0.0000922, - -0.0006235, 0.9374986, 0.0000595, 0.0008560, 0.5429274, - -0.0000069, -0.0000617, 0.0040359}, + -0.0005203, -0.2524369, -0.1770929, 0.3352238, -0.8924653, + 0.0030277, -0.0019611, 0.0006791, -0.0000922, 0.0000595, + -0.0000069, -0.0001399, 0.0201415, 0.0259300, 0.1782044, + -0.5717747, 0.3405770, 0.7307786, 0.0494446, -0.0006235, + 0.0008560, -0.0000617, 0.0000377, 0.0018499, -0.0003553, + 0.0002560, 0.2240457, 0.0840205, 0.0130346, -1.1052918, + 0.9374986, 0.5429274, 0.0040359}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -314,11 +314,11 @@ static const std::map k99l_anion{ 0.351588}, std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2, 2}, std::vector{ - -0.0000505, 0.0000094, -0.0041598, 0.0007747, 0.1334780, - -0.0258912, 0.0858841, -0.0204900, 0.4492469, -0.0733688, - -0.1889698, -0.0130529, 0.5666789, -0.1668297, 0.0015587, - 0.3874979, -0.0002711, 0.4861129, 0.0001005, 0.2499434, - -0.0000326, 0.0152949}, + -0.0000505, -0.0041598, 0.1334780, 0.0858841, 0.4492469, + -0.1889698, 0.5666789, 0.0015587, -0.0002711, 0.0001005, + -0.0000326, 0.0000094, 0.0007747, -0.0258912, -0.0204900, + -0.0733688, -0.0130529, -0.1668297, 0.3874979, 0.4861129, + 0.2499434, 0.0152949}, std::vector{3, 3}, std::vector{3, 0})})}, {15, SlaterTypeAtom( @@ -339,13 +339,13 @@ static const std::map k99l_anion{ 0.392984}, std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1, 1}, std::vector{ - -0.0004062, -0.0001141, 0.0000350, -0.2376169, 0.0252154, - 0.0040189, -0.1626515, 0.0290864, 0.0014586, 0.3146943, - 0.1588878, 0.0147221, -0.9009474, -0.5703849, 0.2302141, - 0.0018557, 0.3484053, 0.1347913, -0.0018915, 0.7156330, - -0.0668189, 0.0007658, 0.0557135, -1.1875647, -0.0000962, - 0.0000245, 1.0023276, 0.0000631, 0.0008353, 0.5477627, - -0.0000062, -0.0000317, 0.0043351}, + -0.0004062, -0.2376169, -0.1626515, 0.3146943, -0.9009474, + 0.0018557, -0.0018915, 0.0007658, -0.0000962, 0.0000631, + -0.0000062, -0.0001141, 0.0252154, 0.0290864, 0.1588878, + -0.5703849, 0.3484053, 0.7156330, 0.0557135, 0.0000245, + 0.0008353, -0.0000317, 0.0000350, 0.0040189, 0.0014586, + 0.0147221, 0.2302141, 0.1347913, -0.0668189, -1.1875647, + 1.0023276, 0.5477627, 0.0043351}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -354,11 +354,11 @@ static const std::map k99l_anion{ 0.997613, 0.605218, 0.392984}, std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2, 2}, std::vector{ - -0.0000494, 0.0000117, -0.0040312, 0.0008909, 0.1317716, - -0.0307934, 0.0712995, -0.0227698, 0.5023535, -0.0656931, - -0.1722291, 0.0316790, 0.5077528, -0.2621823, 0.0018818, - 0.3662968, 0.0002122, 0.4974518, 0.0002116, 0.2886559, - -0.0000014, 0.0210666}, + -0.0000494, -0.0040312, 0.1317716, 0.0712995, 0.5023535, + -0.1722291, 0.5077528, 0.0018818, 0.0002122, 0.0002116, + -0.0000014, 0.0000117, 0.0008909, -0.0307934, -0.0227698, + -0.0656931, 0.0316790, -0.2621823, 0.3662968, 0.4974518, + 0.2886559, 0.0210666}, std::vector{3, 3}, std::vector{3, 1})})}, {16, SlaterTypeAtom( @@ -379,13 +379,13 @@ static const std::map k99l_anion{ 0.464283}, std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1, 1}, std::vector{ - -0.0004058, -0.0001090, 0.0000369, -0.2315967, 0.0315749, - 0.0016898, -0.1581716, 0.0338849, -0.0006143, 0.2896646, - 0.1543413, 0.0087481, -0.8878870, -0.5744032, 0.2140579, - -0.0000242, 0.5464703, 0.1463124, -0.0007542, 0.5390136, - -0.2664403, 0.0003471, 0.0269750, -1.0871038, -0.0000039, - 0.0023661, 0.9431339, 0.0000188, 0.0002613, 0.6835730, - -0.0000007, 0.0000458, 0.0052762}, + -0.0004058, -0.2315967, -0.1581716, 0.2896646, -0.8878870, + -0.0000242, -0.0007542, 0.0003471, -0.0000039, 0.0000188, + -0.0000007, -0.0001090, 0.0315749, 0.0338849, 0.1543413, + -0.5744032, 0.5464703, 0.5390136, 0.0269750, 0.0023661, + 0.0002613, 0.0000458, 0.0000369, 0.0016898, -0.0006143, + 0.0087481, 0.2140579, 0.1463124, -0.2664403, -1.0871038, + 0.9431339, 0.6835730, 0.0052762}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -394,11 +394,11 @@ static const std::map k99l_anion{ 1.154252, 0.704989, 0.464283}, std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2, 2}, std::vector{ - -0.0000545, 0.0000145, -0.0036483, 0.0009063, 0.1263526, - -0.0334683, 0.0638382, -0.0242805, 0.5608588, -0.0623559, - -0.1521249, 0.0883727, 0.4386121, -0.3493597, 0.0020050, - 0.3929020, 0.0006668, 0.4980531, 0.0003443, 0.2767924, - 0.0000226, 0.0193340}, + -0.0000545, -0.0036483, 0.1263526, 0.0638382, 0.5608588, + -0.1521249, 0.4386121, 0.0020050, 0.0006668, 0.0003443, + 0.0000226, 0.0000145, 0.0009063, -0.0334683, -0.0242805, + -0.0623559, 0.0883727, -0.3493597, 0.3929020, 0.4980531, + 0.2767924, 0.0193340}, std::vector{3, 3}, std::vector{3, 2})})}, {17, SlaterTypeAtom( @@ -419,13 +419,13 @@ static const std::map k99l_anion{ 0.548276}, std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1, 1}, std::vector{ - -0.0003374, -0.0000959, 0.0000349, -0.2263593, 0.0297587, - -0.0041815, -0.1528670, 0.0312668, -0.0055535, 0.3063227, - 0.1553444, -0.0132051, -0.9125854, -0.5781005, 0.2216085, - 0.0008836, 0.7009737, 0.1088838, -0.0015484, 0.3956730, - -0.3961622, 0.0009407, 0.0183368, -0.9564042, -0.0001036, - 0.0033983, 0.9640923, 0.0000673, 0.0002212, 0.6906989, - -0.0000051, 0.0000582, 0.0051699}, + -0.0003374, -0.2263593, -0.1528670, 0.3063227, -0.9125854, + 0.0008836, -0.0015484, 0.0009407, -0.0001036, 0.0000673, + -0.0000051, -0.0000959, 0.0297587, 0.0312668, 0.1553444, + -0.5781005, 0.7009737, 0.3956730, 0.0183368, 0.0033983, + 0.0002212, 0.0000582, 0.0000349, -0.0041815, -0.0055535, + -0.0132051, 0.2216085, 0.1088838, -0.3961622, -0.9564042, + 0.9640923, 0.6906989, 0.0051699}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -434,11 +434,11 @@ static const std::map k99l_anion{ 1.288075, 0.805822, 0.548276}, std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2, 2}, std::vector{ - -0.0000596, 0.0000173, -0.0034904, 0.0009464, 0.1197393, - -0.0345178, 0.0486058, -0.0219891, 0.5956616, -0.0665949, - -0.1792224, 0.1632088, 0.4467387, -0.4360400, 0.0008766, - 0.4274225, 0.0001823, 0.4897304, -0.0000258, 0.2561310, - 0.0000061, 0.0169566}, + -0.0000596, -0.0034904, 0.1197393, 0.0486058, 0.5956616, + -0.1792224, 0.4467387, 0.0008766, 0.0001823, -0.0000258, + 0.0000061, 0.0000173, 0.0009464, -0.0345178, -0.0219891, + -0.0665949, 0.1632088, -0.4360400, 0.4274225, 0.4897304, + 0.2561310, 0.0169566}, std::vector{3, 3}, std::vector{3, 3})})}, {18, SlaterTypeAtom(18, std::vector{})}, {19, @@ -462,17 +462,17 @@ static const std::map k99l_anion{ 0.143670}, std::vector{1, 3, 1, 3, 2, 2, 1, 2, 1, 1, 2, 1, 1}, std::vector{ - -0.0018856, 0.0015077, 0.0004624, 0.0000382, 0.0151693, - -0.0090133, -0.0029780, -0.0002501, 0.8145563, -0.1592138, - -0.0511508, -0.0068196, -0.0871817, 0.0959068, 0.0398755, - 0.0067256, -0.2673035, 1.2653769, 0.2452620, 0.0223608, - -0.0999176, 0.3342032, 0.7481786, 0.1311444, 0.5632550, - -0.7131464, -0.0941254, 0.0014498, -0.0062089, 0.0144756, - -0.6296306, -0.0234439, 0.0103345, -0.0195052, -0.8065928, - -0.0836240, -0.0004410, 0.0004432, -0.0137600, -0.4636688, - -0.0001566, 0.0000610, -0.0032022, -0.4012869, 0.0002021, - -0.0000898, 0.0042643, 1.4037720, 0.0000036, 0.0000035, - 0.0000134, 0.1847155}, + -0.0018856, 0.0151693, 0.8145563, -0.0871817, -0.2673035, + -0.0999176, 0.5632550, -0.0062089, 0.0103345, -0.0004410, + -0.0001566, 0.0002021, 0.0000036, 0.0015077, -0.0090133, + -0.1592138, 0.0959068, 1.2653769, 0.3342032, -0.7131464, + 0.0144756, -0.0195052, 0.0004432, 0.0000610, -0.0000898, + 0.0000035, 0.0004624, -0.0029780, -0.0511508, 0.0398755, + 0.2452620, 0.7481786, -0.0941254, -0.6296306, -0.8065928, + -0.0137600, -0.0032022, 0.0042643, 0.0000134, 0.0000382, + -0.0002501, -0.0068196, 0.0067256, 0.0223608, 0.1311444, + 0.0014498, -0.0234439, -0.0836240, -0.4636688, -0.4012869, + 1.4037720, 0.1847155}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -481,11 +481,11 @@ static const std::map k99l_anion{ 1.542162, 0.604923, 0.143670}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, std::vector{ - 0.0000984, 0.0000377, 0.0030373, 0.0010852, -0.0674562, - -0.0119085, 0.0899587, 0.0672649, -0.7690332, -0.2083988, - -0.2810664, -0.3423672, 0.0036192, -0.1433941, -0.0070662, - 0.8844800, 0.0007138, 0.4245646, -0.0000165, 0.0043768, - 0.0000032, 0.0001038}, + 0.0000984, 0.0030373, -0.0674562, 0.0899587, -0.7690332, + -0.2810664, 0.0036192, -0.0070662, 0.0007138, -0.0000165, + 0.0000032, 0.0000377, 0.0010852, -0.0119085, 0.0672649, + -0.2083988, -0.3423672, -0.1433941, 0.8844800, 0.4245646, + 0.0043768, 0.0001038}, std::vector{3, 3}, std::vector{3, 3})})}, {20, SlaterTypeAtom(20, std::vector{})}, {21, @@ -509,17 +509,17 @@ static const std::map k99l_anion{ 0.179063}, std::vector{1, 3, 1, 3, 2, 2, 1, 2, 1, 1, 2, 1, 1}, std::vector{ - -0.0016163, 0.0014702, 0.0004637, 0.0000642, 0.0130154, - -0.0088182, -0.0030016, -0.0004231, 0.8154310, -0.1506719, - -0.0519367, -0.0081523, -0.0802930, 0.0736275, 0.0363948, - 0.0064495, -0.2398332, 1.2038901, 0.1831352, 0.0157322, - -0.0730315, 0.4034547, 0.7943552, 0.1524469, 0.5159588, - -0.7256294, -0.1890894, -0.0185463, 0.0018106, 0.0069953, - -0.9101058, -0.1106486, -0.0027779, -0.0061847, -0.4672033, - 0.1229455, 0.0007526, 0.0016055, 0.0151767, -0.5711140, - 0.0000753, 0.0001211, 0.0008749, -0.4203956, -0.0000973, - -0.0001598, -0.0012958, 1.4141094, -0.0000028, -0.0000027, - 0.0000341, 0.1663090}, + -0.0016163, 0.0130154, 0.8154310, -0.0802930, -0.2398332, + -0.0730315, 0.5159588, 0.0018106, -0.0027779, 0.0007526, + 0.0000753, -0.0000973, -0.0000028, 0.0014702, -0.0088182, + -0.1506719, 0.0736275, 1.2038901, 0.4034547, -0.7256294, + 0.0069953, -0.0061847, 0.0016055, 0.0001211, -0.0001598, + -0.0000027, 0.0004637, -0.0030016, -0.0519367, 0.0363948, + 0.1831352, 0.7943552, -0.1890894, -0.9101058, -0.4672033, + 0.0151767, 0.0008749, -0.0012958, 0.0000341, 0.0000642, + -0.0004231, -0.0081523, 0.0064495, 0.0157322, 0.1524469, + -0.0185463, -0.1106486, 0.1229455, -0.5711140, -0.4203956, + 1.4141094, 0.1663090}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -528,11 +528,11 @@ static const std::map k99l_anion{ 1.549144, 0.663979, 0.179063}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, std::vector{ - 0.0000671, 0.0000265, 0.0026514, 0.0010130, -0.1105802, - -0.0133089, -0.0094599, 0.0626505, -0.5935204, -0.2116607, - -0.3183394, -0.3701283, 0.0048396, -0.3440426, -0.0081039, - 1.4111325, 0.0001409, 0.0930428, -0.0000088, 0.0030858, - 0.0000012, 0.0000485}, + 0.0000671, 0.0026514, -0.1105802, -0.0094599, -0.5935204, + -0.3183394, 0.0048396, -0.0081039, 0.0001409, -0.0000088, + 0.0000012, 0.0000265, 0.0010130, -0.0133089, 0.0626505, + -0.2116607, -0.3701283, -0.3440426, 1.4111325, 0.0930428, + 0.0030858, 0.0000485}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -565,17 +565,17 @@ static const std::map k99l_anion{ 0.178451}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, std::vector{ - 0.0025362, 0.0028037, 0.0010579, 0.0001615, -0.0154181, - -0.0128454, -0.0050051, -0.0007656, -0.8403807, -0.1622881, - -0.0591901, -0.0090218, 0.0711103, 0.0594676, 0.0329751, - 0.0054373, 0.1304860, 1.0769229, 0.1275466, 0.0078444, - -0.3228601, -0.5313497, -0.1253033, -0.0117579, -0.0010891, - 0.3323238, 0.8085384, 0.1470180, 0.0014200, 0.0113035, - -0.8876738, -0.1168654, -0.0020869, -0.0121618, -0.5006406, - 0.0983001, 0.0005397, 0.0031173, 0.0137533, -0.5034610, - 0.0000524, 0.0003056, 0.0007829, -0.4297602, -0.0000675, - -0.0003865, -0.0011254, 1.4078860, -0.0000017, -0.0000133, - 0.0000226, 0.1611872}, + 0.0025362, -0.0154181, -0.8403807, 0.0711103, 0.1304860, + -0.3228601, -0.0010891, 0.0014200, -0.0020869, 0.0005397, + 0.0000524, -0.0000675, -0.0000017, 0.0028037, -0.0128454, + -0.1622881, 0.0594676, 1.0769229, -0.5313497, 0.3323238, + 0.0113035, -0.0121618, 0.0031173, 0.0003056, -0.0003865, + -0.0000133, 0.0010579, -0.0050051, -0.0591901, 0.0329751, + 0.1275466, -0.1253033, 0.8085384, -0.8876738, -0.5006406, + 0.0137533, 0.0007829, -0.0011254, 0.0000226, 0.0001615, + -0.0007656, -0.0090218, 0.0054373, 0.0078444, -0.0117579, + 0.1470180, -0.1168654, 0.0983001, -0.5034610, -0.4297602, + 1.4078860, 0.1611872}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -584,11 +584,11 @@ static const std::map k99l_anion{ 1.201431, 0.296940, 0.178451}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, std::vector{ - -0.0001807, 0.0000824, -0.0028710, 0.0012308, 0.0963446, - -0.0108845, 0.0012375, 0.0613050, 0.6014700, -0.2136355, - 0.3306640, -0.3799511, -0.0063358, -0.5104482, 0.0099108, - 1.6427784, -0.0000473, 0.0210885, 0.0000049, 0.0005568, - -0.0000030, -0.0001902}, + -0.0001807, -0.0028710, 0.0963446, 0.0012375, 0.6014700, + 0.3306640, -0.0063358, 0.0099108, -0.0000473, 0.0000049, + -0.0000030, 0.0000824, 0.0012308, -0.0108845, 0.0613050, + -0.2136355, -0.3799511, -0.5104482, 1.6427784, 0.0210885, + 0.0005568, -0.0001902}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -621,17 +621,17 @@ static const std::map k99l_anion{ 0.180793}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, std::vector{ - 0.0023893, 0.0026404, 0.0010204, 0.0001552, -0.0144058, - -0.0120557, -0.0048235, -0.0007364, -0.8395719, -0.1564619, - -0.0578244, -0.0085395, 0.0688478, 0.0529190, 0.0300052, - 0.0046097, 0.1375056, 1.0916335, 0.1314529, 0.0090042, - -0.3305081, -0.5671825, -0.1386110, -0.0148109, 0.0011118, - 0.3541262, 0.8291183, 0.1422670, 0.0009023, 0.0106635, - -0.8803316, -0.1244574, -0.0013134, -0.0108602, -0.5224418, - 0.1052151, 0.0003736, 0.0030206, 0.0235315, -0.4770818, - 0.0000385, 0.0002920, 0.0012842, -0.4257615, -0.0000483, - -0.0003638, -0.0017369, 1.3910464, -0.0000018, -0.0000145, - -0.0000050, 0.1621316}, + 0.0023893, -0.0144058, -0.8395719, 0.0688478, 0.1375056, + -0.3305081, 0.0011118, 0.0009023, -0.0013134, 0.0003736, + 0.0000385, -0.0000483, -0.0000018, 0.0026404, -0.0120557, + -0.1564619, 0.0529190, 1.0916335, -0.5671825, 0.3541262, + 0.0106635, -0.0108602, 0.0030206, 0.0002920, -0.0003638, + -0.0000145, 0.0010204, -0.0048235, -0.0578244, 0.0300052, + 0.1314529, -0.1386110, 0.8291183, -0.8803316, -0.5224418, + 0.0235315, 0.0012842, -0.0017369, -0.0000050, 0.0001552, + -0.0007364, -0.0085395, 0.0046097, 0.0090042, -0.0148109, + 0.1422670, -0.1244574, 0.1052151, -0.4770818, -0.4257615, + 1.3910464, 0.1621316}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -640,11 +640,11 @@ static const std::map k99l_anion{ 1.337711, 0.383619, 0.180793}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, std::vector{ - 0.0002218, 0.0001000, 0.0029367, 0.0012659, -0.1335673, - -0.0139067, -0.0589027, 0.0574579, -0.5295888, -0.2338441, - -0.3113287, -0.3639014, 0.0067561, -0.5230709, -0.0106945, - 1.6573337, 0.0000588, 0.0243782, -0.0000059, 0.0005206, - 0.0000026, -0.0000803}, + 0.0002218, 0.0029367, -0.1335673, -0.0589027, -0.5295888, + -0.3113287, 0.0067561, -0.0106945, 0.0000588, -0.0000059, + 0.0000026, 0.0001000, 0.0012659, -0.0139067, 0.0574579, + -0.2338441, -0.3639014, -0.5230709, 1.6573337, 0.0243782, + 0.0005206, -0.0000803}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -676,17 +676,17 @@ static const std::map k99l_anion{ 0.296594, 0.182410}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, std::vector{ - 0.0022693, 0.0025148, 0.0010605, 0.0001578, -0.0136270, - -0.0114460, -0.0050188, -0.0007501, -0.8411367, -0.1534166, - -0.0566354, -0.0080491, 0.0674976, 0.0512647, 0.0245196, - 0.0035125, 0.1387798, 1.1326040, 0.1725794, 0.0151069, - -0.3300561, -0.5901103, -0.1329834, -0.0133734, 0.0019854, - 0.3346561, 0.8441142, 0.1389464, 0.0008220, 0.0096691, - -0.7922747, -0.1084656, -0.0011009, -0.0086485, -0.6332073, - 0.0288549, 0.0002161, 0.0016700, 0.0074514, -0.4012830, - 0.0000282, 0.0002018, 0.0008438, -0.4289528, -0.0000351, - -0.0002495, -0.0011308, 1.3865670, -0.0000013, -0.0000101, - -0.0000042, 0.1603936}, + 0.0022693, -0.0136270, -0.8411367, 0.0674976, 0.1387798, + -0.3300561, 0.0019854, 0.0008220, -0.0011009, 0.0002161, + 0.0000282, -0.0000351, -0.0000013, 0.0025148, -0.0114460, + -0.1534166, 0.0512647, 1.1326040, -0.5901103, 0.3346561, + 0.0096691, -0.0086485, 0.0016700, 0.0002018, -0.0002495, + -0.0000101, 0.0010605, -0.0050188, -0.0566354, 0.0245196, + 0.1725794, -0.1329834, 0.8441142, -0.7922747, -0.6332073, + 0.0074514, 0.0008438, -0.0011308, -0.0000042, 0.0001578, + -0.0007501, -0.0080491, 0.0035125, 0.0151069, -0.0133734, + 0.1389464, -0.1084656, 0.0288549, -0.4012830, -0.4289528, + 1.3865670, 0.1603936}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -695,11 +695,11 @@ static const std::map k99l_anion{ 1.400075, 0.473342, 0.182410}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, std::vector{ - 0.0002672, 0.0001133, 0.0029329, 0.0012387, -0.1590536, - -0.0172807, -0.1021738, 0.0510268, -0.4606878, -0.2360597, - -0.3136037, -0.3576656, 0.0081783, -0.5557029, -0.0127672, - 1.6917057, 0.0000571, 0.0219550, -0.0000045, 0.0004462, - 0.0000014, -0.0000064}, + 0.0002672, 0.0029329, -0.1590536, -0.1021738, -0.4606878, + -0.3136037, 0.0081783, -0.0127672, 0.0000571, -0.0000045, + 0.0000014, 0.0001133, 0.0012387, -0.0172807, 0.0510268, + -0.2360597, -0.3576656, -0.5557029, 1.6917057, 0.0219550, + 0.0004462, -0.0000064}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -731,17 +731,17 @@ static const std::map k99l_anion{ 0.309012, 0.189340}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, std::vector{ - 0.0021852, 0.0023823, 0.0010296, 0.0001587, -0.0129756, - -0.0108415, -0.0048743, -0.0007548, -0.8404647, -0.1482076, - -0.0551836, -0.0078539, 0.0655907, 0.0462515, 0.0220359, - 0.0029393, 0.1442246, 1.1452386, 0.1777468, 0.0166110, - -0.3362495, -0.6213723, -0.1466705, -0.0164642, 0.0042306, - 0.3538115, 0.8580661, 0.1384264, 0.0004766, 0.0097765, - -0.7990482, -0.1171210, -0.0006336, -0.0087452, -0.6291384, - 0.0495656, 0.0001352, 0.0018265, 0.0079291, -0.4042321, - 0.0000160, 0.0001945, 0.0008665, -0.4305054, -0.0000198, - -0.0002392, -0.0011630, 1.3831057, -0.0000007, -0.0000098, - -0.0000015, 0.1599965}, + 0.0021852, -0.0129756, -0.8404647, 0.0655907, 0.1442246, + -0.3362495, 0.0042306, 0.0004766, -0.0006336, 0.0001352, + 0.0000160, -0.0000198, -0.0000007, 0.0023823, -0.0108415, + -0.1482076, 0.0462515, 1.1452386, -0.6213723, 0.3538115, + 0.0097765, -0.0087452, 0.0018265, 0.0001945, -0.0002392, + -0.0000098, 0.0010296, -0.0048743, -0.0551836, 0.0220359, + 0.1777468, -0.1466705, 0.8580661, -0.7990482, -0.6291384, + 0.0079291, 0.0008665, -0.0011630, -0.0000015, 0.0001587, + -0.0007548, -0.0078539, 0.0029393, 0.0166110, -0.0164642, + 0.1384264, -0.1171210, 0.0495656, -0.4042321, -0.4305054, + 1.3831057, 0.1599965}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -750,11 +750,11 @@ static const std::map k99l_anion{ 1.562578, 0.565981, 0.189340}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, std::vector{ - 0.0003161, 0.0001374, 0.0029734, 0.0012831, -0.1732351, - -0.0194840, -0.1255228, 0.0465182, -0.4631670, -0.2716405, - -0.2747729, -0.3262070, 0.0079666, -0.5458110, -0.0126882, - 1.6827274, 0.0000586, 0.0282639, -0.0000075, 0.0005931, - 0.0000018, 0.0000008}, + 0.0003161, 0.0029734, -0.1732351, -0.1255228, -0.4631670, + -0.2747729, 0.0079666, -0.0126882, 0.0000586, -0.0000075, + 0.0000018, 0.0001374, 0.0012831, -0.0194840, 0.0465182, + -0.2716405, -0.3262070, -0.5458110, 1.6827274, 0.0282639, + 0.0005931, 0.0000008}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -786,17 +786,17 @@ static const std::map k99l_anion{ 0.317716, 0.194221}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, std::vector{ - 0.0020808, 0.0022667, 0.0010649, 0.0001649, -0.0122937, - -0.0102322, -0.0050139, -0.0007803, -0.8425080, -0.1455793, - -0.0539250, -0.0075731, 0.0643160, 0.0459403, 0.0174006, - 0.0020915, 0.1442801, 1.1801846, 0.2163860, 0.0224245, - -0.3340886, -0.6409644, -0.1430997, -0.0157770, 0.0048405, - 0.3361873, 0.8668394, 0.1375414, 0.0003360, 0.0087937, - -0.7345330, -0.1071365, -0.0004300, -0.0072711, -0.7176191, - 0.0166856, 0.0000744, 0.0012345, -0.0011431, -0.3757249, - 0.0000094, 0.0001299, 0.0005083, -0.4361850, -0.0000116, - -0.0001597, -0.0006988, 1.3853983, -0.0000004, -0.0000062, - 0.0000081, 0.1576999}, + 0.0020808, -0.0122937, -0.8425080, 0.0643160, 0.1442801, + -0.3340886, 0.0048405, 0.0003360, -0.0004300, 0.0000744, + 0.0000094, -0.0000116, -0.0000004, 0.0022667, -0.0102322, + -0.1455793, 0.0459403, 1.1801846, -0.6409644, 0.3361873, + 0.0087937, -0.0072711, 0.0012345, 0.0001299, -0.0001597, + -0.0000062, 0.0010649, -0.0050139, -0.0539250, 0.0174006, + 0.2163860, -0.1430997, 0.8668394, -0.7345330, -0.7176191, + -0.0011431, 0.0005083, -0.0006988, 0.0000081, 0.0001649, + -0.0007803, -0.0075731, 0.0020915, 0.0224245, -0.0157770, + 0.1375414, -0.1071365, 0.0166856, -0.3757249, -0.4361850, + 1.3853983, 0.1576999}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -805,11 +805,11 @@ static const std::map k99l_anion{ 1.738636, 0.651020, 0.194221}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, std::vector{ - 0.0003272, 0.0001317, 0.0029407, 0.0012041, -0.2008667, - -0.0243557, -0.1663875, 0.0393168, -0.4400364, -0.3173177, - -0.2318938, -0.2751673, 0.0082595, -0.5339280, -0.0132899, - 1.6666809, 0.0000526, 0.0365913, -0.0000084, 0.0007781, - 0.0000015, 0.0000004}, + 0.0003272, 0.0029407, -0.2008667, -0.1663875, -0.4400364, + -0.2318938, 0.0082595, -0.0132899, 0.0000526, -0.0000084, + 0.0000015, 0.0001317, 0.0012041, -0.0243557, 0.0393168, + -0.3173177, -0.2751673, -0.5339280, 1.6666809, 0.0365913, + 0.0007781, 0.0000004}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -842,17 +842,17 @@ static const std::map k99l_anion{ 0.198540}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, std::vector{ - 0.0020523, 0.0021337, 0.0010735, 0.0001676, -0.0118902, - -0.0095766, -0.0050393, -0.0007909, -0.8430505, -0.1427437, - -0.0522809, -0.0072314, 0.0639260, 0.0467414, 0.0135842, - 0.0013471, 0.1458467, 1.2176181, 0.2578680, 0.0285847, - -0.3349229, -0.6597339, -0.1297285, -0.0136158, 0.0050553, - 0.3143338, 0.8847775, 0.1376758, 0.0003082, 0.0078485, - -0.6387890, -0.0919661, -0.0003863, -0.0061489, -0.8508921, - -0.0249661, 0.0000404, 0.0007070, -0.0142082, -0.3472814, - 0.0000031, 0.0000646, -0.0004534, -0.4315754, -0.0000044, - -0.0000812, 0.0005051, 1.3746625, 0.0000001, -0.0000019, - 0.0000421, 0.1611951}, + 0.0020523, -0.0118902, -0.8430505, 0.0639260, 0.1458467, + -0.3349229, 0.0050553, 0.0003082, -0.0003863, 0.0000404, + 0.0000031, -0.0000044, 0.0000001, 0.0021337, -0.0095766, + -0.1427437, 0.0467414, 1.2176181, -0.6597339, 0.3143338, + 0.0078485, -0.0061489, 0.0007070, 0.0000646, -0.0000812, + -0.0000019, 0.0010735, -0.0050393, -0.0522809, 0.0135842, + 0.2578680, -0.1297285, 0.8847775, -0.6387890, -0.8508921, + -0.0142082, -0.0004534, 0.0005051, 0.0000421, 0.0001676, + -0.0007909, -0.0072314, 0.0013471, 0.0285847, -0.0136158, + 0.1376758, -0.0919661, -0.0249661, -0.3472814, -0.4315754, + 1.3746625, 0.1611951}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -861,11 +861,11 @@ static const std::map k99l_anion{ 1.908317, 0.759136, 0.198540}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, std::vector{ - 0.0003695, 0.0001621, 0.0028970, 0.0012756, -0.1807020, - -0.0209455, -0.1445929, 0.0393582, -0.4880568, -0.3234830, - -0.2231426, -0.2817259, 0.0082193, -0.5216942, -0.0134304, - 1.6521114, 0.0000714, 0.0466046, -0.0000136, 0.0009828, - 0.0000018, 0.0000134}, + 0.0003695, 0.0028970, -0.1807020, -0.1445929, -0.4880568, + -0.2231426, 0.0082193, -0.0134304, 0.0000714, -0.0000136, + 0.0000018, 0.0001621, 0.0012756, -0.0209455, 0.0393582, + -0.3234830, -0.2817259, -0.5216942, 1.6521114, 0.0466046, + 0.0009828, 0.0000134}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -898,17 +898,17 @@ static const std::map k99l_anion{ 0.202453}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, std::vector{ - 0.0017981, 0.0019329, -0.0010108, 0.0001617, -0.0109793, - -0.0090443, 0.0049382, -0.0007940, -0.8437800, -0.1386381, - 0.0506818, -0.0069246, 0.0624210, 0.0439034, -0.0112288, - 0.0007890, 0.1479364, 1.2322485, -0.2704584, 0.0306498, - -0.3361237, -0.6822763, 0.1359915, -0.0151180, 0.0060950, - 0.3213458, -0.8927781, 0.1347255, 0.0001003, 0.0073415, - 0.6203752, -0.0933801, -0.0001061, -0.0053866, 0.8766474, - -0.0252236, 0.0000101, 0.0006197, 0.0154787, -0.3352612, - -0.0000002, 0.0000573, 0.0005438, -0.4209068, -0.0000001, - -0.0000712, -0.0006173, 1.3553314, 0.0000002, -0.0000019, - -0.0000437, 0.1672362}, + 0.0017981, -0.0109793, -0.8437800, 0.0624210, 0.1479364, + -0.3361237, 0.0060950, 0.0001003, -0.0001061, 0.0000101, + -0.0000002, -0.0000001, 0.0000002, 0.0019329, -0.0090443, + -0.1386381, 0.0439034, 1.2322485, -0.6822763, 0.3213458, + 0.0073415, -0.0053866, 0.0006197, 0.0000573, -0.0000712, + -0.0000019, -0.0010108, 0.0049382, 0.0506818, -0.0112288, + -0.2704584, 0.1359915, -0.8927781, 0.6203752, 0.8766474, + 0.0154787, 0.0005438, -0.0006173, -0.0000437, 0.0001617, + -0.0007940, -0.0069246, 0.0007890, 0.0306498, -0.0151180, + 0.1347255, -0.0933801, -0.0252236, -0.3352612, -0.4209068, + 1.3553314, 0.1672362}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -917,11 +917,11 @@ static const std::map k99l_anion{ 2.298962, 0.965531, 0.202453}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, std::vector{ - 0.0004196, 0.0002154, 0.0029000, 0.0014428, -0.1509101, - -0.0185258, -0.1091593, 0.0361878, -0.5430088, -0.3001871, - -0.2295189, -0.3188535, 0.0078118, -0.4237643, -0.0133892, - 1.5100711, 0.0001131, 0.1104014, -0.0000263, 0.0019398, - 0.0000020, 0.0000268}, + 0.0004196, 0.0029000, -0.1509101, -0.1091593, -0.5430088, + -0.2295189, 0.0078118, -0.0133892, 0.0001131, -0.0000263, + 0.0000020, 0.0002154, 0.0014428, -0.0185258, 0.0361878, + -0.3001871, -0.3188535, -0.4237643, 1.5100711, 0.1104014, + 0.0019398, 0.0000268}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -954,17 +954,17 @@ static const std::map k99l_anion{ 0.205342}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1, 1}, std::vector{ - 0.0017678, 0.0017646, -0.0009889, 0.0001556, -0.0105872, - -0.0082616, 0.0048386, -0.0007636, -0.8421099, -0.1342454, - 0.0488660, -0.0065326, 0.0621223, 0.0435913, -0.0087026, - 0.0004143, 0.1545816, 1.2541381, -0.2906574, 0.0329187, - -0.3452067, -0.7100510, 0.1455132, -0.0165002, 0.0079966, - 0.3240586, -0.8925512, 0.1312451, -0.0001755, 0.0063245, - 0.6042882, -0.0922375, 0.0002562, -0.0038509, 0.9000576, - -0.0264074, -0.0000273, 0.0004790, 0.0134554, -0.3223327, - -0.0000040, 0.0000366, 0.0002633, -0.4289288, 0.0000048, - -0.0000453, -0.0002741, 1.3605195, 0.0000002, -0.0000013, - -0.0000319, 0.1630179}, + 0.0017678, -0.0105872, -0.8421099, 0.0621223, 0.1545816, + -0.3452067, 0.0079966, -0.0001755, 0.0002562, -0.0000273, + -0.0000040, 0.0000048, 0.0000002, 0.0017646, -0.0082616, + -0.1342454, 0.0435913, 1.2541381, -0.7100510, 0.3240586, + 0.0063245, -0.0038509, 0.0004790, 0.0000366, -0.0000453, + -0.0000013, -0.0009889, 0.0048386, 0.0488660, -0.0087026, + -0.2906574, 0.1455132, -0.8925512, 0.6042882, 0.9000576, + 0.0134554, 0.0002633, -0.0002741, -0.0000319, 0.0001556, + -0.0007636, -0.0065326, 0.0004143, 0.0329187, -0.0165002, + 0.1312451, -0.0922375, -0.0264074, -0.3223327, -0.4289288, + 1.3605195, 0.1630179}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -973,11 +973,11 @@ static const std::map k99l_anion{ 2.348113, 0.992864, 0.205342}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2}, std::vector{ - 0.0004068, 0.0001927, 0.0027730, 0.0013124, -0.1571512, - -0.0175659, -0.1214073, 0.0362728, -0.5375809, -0.3247554, - -0.2166107, -0.2970315, 0.0083744, -0.4556855, -0.0141787, - 1.5545330, 0.0000999, 0.0956067, -0.0000250, 0.0017393, - 0.0000019, 0.0000250}, + 0.0004068, 0.0027730, -0.1571512, -0.1214073, -0.5375809, + -0.2166107, 0.0083744, -0.0141787, 0.0000999, -0.0000250, + 0.0000019, 0.0001927, 0.0013124, -0.0175659, 0.0362728, + -0.3247554, -0.2970315, -0.4556855, 1.5545330, 0.0956067, + 0.0017393, 0.0000250}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -1010,17 +1010,17 @@ static const std::map k99l_anion{ 0.189877}, std::vector{1, 3, 1, 3, 2, 1, 2, 1, 1, 1, 2, 1, 1}, std::vector{ - 0.0016949, 0.0017580, 0.0008658, 0.0001456, -0.0101154, - -0.0083853, -0.0042377, -0.0007059, -0.8461626, -0.1174274, - -0.0504926, -0.0126634, 0.0573561, 0.0178202, 0.0160458, - 0.0081243, 0.0575343, 0.8250599, 0.0076372, -0.0334700, - -0.2422388, -0.5835042, -0.3177262, -0.0521672, -0.0061075, - 0.5551403, 0.7089844, 0.2273514, 0.0011999, 0.0466384, - 1.4378066, 0.2509371, -0.0001216, 0.0010812, -2.2780802, - -0.1946874, 0.0000328, 0.0005665, -0.0186189, -0.9308754, - 0.0000074, 0.0001285, -0.0005361, -0.6545178, -0.0000112, - -0.0001966, 0.0007160, 2.0211906, -0.0000003, -0.0000054, - 0.0000122, 0.0031324}, + 0.0016949, -0.0101154, -0.8461626, 0.0573561, 0.0575343, + -0.2422388, -0.0061075, 0.0011999, -0.0001216, 0.0000328, + 0.0000074, -0.0000112, -0.0000003, 0.0017580, -0.0083853, + -0.1174274, 0.0178202, 0.8250599, -0.5835042, 0.5551403, + 0.0466384, 0.0010812, 0.0005665, 0.0001285, -0.0001966, + -0.0000054, 0.0008658, -0.0042377, -0.0504926, 0.0160458, + 0.0076372, -0.3177262, 0.7089844, 1.4378066, -2.2780802, + -0.0186189, -0.0005361, 0.0007160, 0.0000122, 0.0001456, + -0.0007059, -0.0126634, 0.0081243, -0.0334700, -0.0521672, + 0.2273514, 0.2509371, -0.1946874, -0.9308754, -0.6545178, + 2.0211906, 0.0031324}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1029,13 +1029,13 @@ static const std::map k99l_anion{ 1.002528, 0.579895, 0.325798, 0.189877}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2, 2}, std::vector{ - 0.0046534, 0.0014404, -0.0001581, 0.0119772, 0.0038674, - -0.0004214, -0.2345141, -0.0503483, 0.0055066, -0.2684543, - -0.0208644, 0.0011513, -0.5526942, -0.5392629, 0.0743668, - -0.0088323, 0.8743654, -0.0955657, 0.0032718, 0.2438786, - 0.0156012, -0.0021492, 0.1213724, -0.1667349, 0.0001111, - 0.0019407, 0.3475419, -0.0000787, -0.0007387, 0.4664435, - 0.0000403, 0.0003525, 0.3096848, -0.0000127, -0.0001016, + 0.0046534, 0.0119772, -0.2345141, -0.2684543, -0.5526942, + -0.0088323, 0.0032718, -0.0021492, 0.0001111, -0.0000787, + 0.0000403, -0.0000127, 0.0014404, 0.0038674, -0.0503483, + -0.0208644, -0.5392629, 0.8743654, 0.2438786, 0.1213724, + 0.0019407, -0.0007387, 0.0003525, -0.0001016, -0.0001581, + -0.0004214, 0.0055066, 0.0011513, 0.0743668, -0.0955657, + 0.0156012, -0.1667349, 0.3475419, 0.4664435, 0.3096848, 0.0278590}, std::vector{3, 3, 2}, std::vector{3, 3, 0}), SlaterTypeAtomicShell( @@ -1068,17 +1068,17 @@ static const std::map k99l_anion{ 0.344495}, std::vector{1, 3, 1, 3, 2, 1, 2, 1, 1, 1, 2, 1, 1}, std::vector{ - 0.0017574, 0.0018709, -0.0009778, 0.0001840, -0.0105069, - -0.0090271, 0.0047956, -0.0008848, -0.8526563, -0.1123216, - 0.0514635, -0.0148718, 0.0528824, 0.0066706, -0.0130737, - 0.0095067, 0.0466150, 0.7862753, 0.0072033, -0.0457659, - -0.2241071, -0.5875993, 0.3139092, -0.0496572, -0.0035038, - 0.6038437, -0.7168634, 0.2625505, 0.0005826, 0.0469915, - -1.6809075, 0.2651306, -0.0000460, -0.0013647, 2.5018795, - -0.0462622, 0.0000172, 0.0012179, 0.0283244, -1.2042039, - 0.0000040, 0.0002602, 0.0003050, -0.5018708, -0.0000062, - -0.0004013, -0.0001036, 1.9558819, -0.0000003, -0.0000166, - -0.0000186, 0.0042540}, + 0.0017574, -0.0105069, -0.8526563, 0.0528824, 0.0466150, + -0.2241071, -0.0035038, 0.0005826, -0.0000460, 0.0000172, + 0.0000040, -0.0000062, -0.0000003, 0.0018709, -0.0090271, + -0.1123216, 0.0066706, 0.7862753, -0.5875993, 0.6038437, + 0.0469915, -0.0013647, 0.0012179, 0.0002602, -0.0004013, + -0.0000166, -0.0009778, 0.0047956, 0.0514635, -0.0130737, + 0.0072033, 0.3139092, -0.7168634, -1.6809075, 2.5018795, + 0.0283244, 0.0003050, -0.0001036, -0.0000186, 0.0001840, + -0.0008848, -0.0148718, 0.0095067, -0.0457659, -0.0496572, + 0.2625505, 0.2651306, -0.0462622, -1.2042039, -0.5018708, + 1.9558819, 0.0042540}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1087,13 +1087,13 @@ static const std::map k99l_anion{ 1.275961, 0.899637, 0.555655, 0.344495}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2, 2, 2}, std::vector{ - 0.0044823, 0.0013748, -0.0002089, 0.0116359, 0.0037326, - -0.0005687, -0.2242463, -0.0475567, 0.0068204, -0.2609266, - -0.0196224, 0.0008369, -0.5680372, -0.5480380, 0.1028912, - -0.0098169, 0.8828678, -0.0988367, 0.0058178, 0.1962189, - 0.0630848, -0.0043946, 0.1531944, -0.3141338, 0.0004199, - 0.0023050, 0.2719311, -0.0003352, -0.0007029, 0.4497300, - 0.0001247, 0.0000929, 0.3904679, -0.0000306, -0.0000304, + 0.0044823, 0.0116359, -0.2242463, -0.2609266, -0.5680372, + -0.0098169, 0.0058178, -0.0043946, 0.0004199, -0.0003352, + 0.0001247, -0.0000306, 0.0013748, 0.0037326, -0.0475567, + -0.0196224, -0.5480380, 0.8828678, 0.1962189, 0.1531944, + 0.0023050, -0.0007029, 0.0000929, -0.0000304, -0.0002089, + -0.0005687, 0.0068204, 0.0008369, 0.1028912, -0.0988367, + 0.0630848, -0.3141338, 0.2719311, 0.4497300, 0.3904679, 0.0339316}, std::vector{3, 3, 3}, std::vector{3, 3, 0}), SlaterTypeAtomicShell( @@ -1127,17 +1127,17 @@ static const std::map k99l_anion{ 0.383821}, std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1, 1}, std::vector{ - -0.0114407, -0.0464535, -0.0195849, 0.0063761, 0.0205968, - 0.0502391, 0.0215359, -0.0069607, 0.9791607, 0.3937002, - 0.1581243, -0.0498408, -0.0248538, -0.1034114, -0.0381069, - 0.0134196, 0.0637049, -0.8343164, -0.4212188, 0.0844373, - -0.0270581, -0.1311350, -0.3198750, 0.1125919, -0.0117261, - 0.0674989, 0.2082877, 0.0476326, 0.0163492, -0.1061532, - 0.9440563, -0.4046830, -0.0011458, 0.0188074, 0.2360044, - -0.6373162, -0.0002507, 0.0189987, 0.1766325, 0.2844943, - -0.0003647, 0.0204617, 0.1905659, -0.2221690, 0.0007579, - -0.0457405, -0.4253608, 1.3331490, 0.0000044, 0.0000530, - 0.0004741, 0.0051822}, + -0.0114407, 0.0205968, 0.9791607, -0.0248538, 0.0637049, + -0.0270581, -0.0117261, 0.0163492, -0.0011458, -0.0002507, + -0.0003647, 0.0007579, 0.0000044, -0.0464535, 0.0502391, + 0.3937002, -0.1034114, -0.8343164, -0.1311350, 0.0674989, + -0.1061532, 0.0188074, 0.0189987, 0.0204617, -0.0457405, + 0.0000530, -0.0195849, 0.0215359, 0.1581243, -0.0381069, + -0.4212188, -0.3198750, 0.2082877, 0.9440563, 0.2360044, + 0.1766325, 0.1905659, -0.4253608, 0.0004741, 0.0063761, + -0.0069607, -0.0498408, 0.0134196, 0.0844373, 0.1125919, + 0.0476326, -0.4046830, -0.6373162, 0.2844943, -0.2221690, + 1.3331490, 0.0051822}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1146,13 +1146,13 @@ static const std::map k99l_anion{ 1.157275, 0.967964, 0.560220, 0.383821}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, std::vector{ - -0.0061472, 0.0038580, -0.0008612, -0.0140127, 0.0086129, - -0.0019383, 0.3531616, -0.1689808, 0.0350403, 0.4428732, - -0.2054690, 0.0412265, 0.2960448, -0.3025554, 0.0694743, - 0.0167162, 0.6102879, -0.1635560, -0.0028990, 0.5229978, - -0.1015518, 0.0008938, 0.1452139, -0.1768701, 0.0002287, - -0.0018831, -0.5636044, -0.0002736, 0.0037339, 1.4163594, - -0.0000170, -0.0004695, 0.2463488, 0.0000077, 0.0001902, + -0.0061472, -0.0140127, 0.3531616, 0.4428732, 0.2960448, + 0.0167162, -0.0028990, 0.0008938, 0.0002287, -0.0002736, + -0.0000170, 0.0000077, 0.0038580, 0.0086129, -0.1689808, + -0.2054690, -0.3025554, 0.6102879, 0.5229978, 0.1452139, + -0.0018831, 0.0037339, -0.0004695, 0.0001902, -0.0008612, + -0.0019383, 0.0350403, 0.0412265, 0.0694743, -0.1635560, + -0.1015518, -0.1768701, -0.5636044, 1.4163594, 0.2463488, 0.0171069}, std::vector{3, 3, 3}, std::vector{3, 3, 1}), SlaterTypeAtomicShell( @@ -1186,17 +1186,17 @@ static const std::map k99l_anion{ 0.450481}, std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1, 1}, std::vector{ - -0.0142700, -0.0459459, -0.0194517, 0.0066499, 0.0225967, - 0.0498082, 0.0214848, -0.0073084, 0.9788984, 0.3920689, - 0.1588263, -0.0527793, -0.0263316, -0.1059705, -0.0385701, - 0.0139074, 0.0693696, -0.8145290, -0.4070736, 0.0874963, - -0.0297976, -0.1450358, -0.3171158, 0.1195343, -0.0109904, - 0.0692396, 0.3155885, 0.0232068, 0.0154286, -0.1117019, - 0.7759354, -0.3180606, -0.0005167, 0.0164892, 0.2735161, - -0.7305751, 0.0006514, 0.0123772, 0.1558354, 0.3583077, - 0.0005733, 0.0128815, 0.1607989, -0.1444863, -0.0013908, - -0.0297076, -0.3711167, 1.2058770, 0.0000072, 0.0000218, - 0.0003433, 0.0058397}, + -0.0142700, 0.0225967, 0.9788984, -0.0263316, 0.0693696, + -0.0297976, -0.0109904, 0.0154286, -0.0005167, 0.0006514, + 0.0005733, -0.0013908, 0.0000072, -0.0459459, 0.0498082, + 0.3920689, -0.1059705, -0.8145290, -0.1450358, 0.0692396, + -0.1117019, 0.0164892, 0.0123772, 0.0128815, -0.0297076, + 0.0000218, -0.0194517, 0.0214848, 0.1588263, -0.0385701, + -0.4070736, -0.3171158, 0.3155885, 0.7759354, 0.2735161, + 0.1558354, 0.1607989, -0.3711167, 0.0003433, 0.0066499, + -0.0073084, -0.0527793, 0.0139074, 0.0874963, 0.1195343, + 0.0232068, -0.3180606, -0.7305751, 0.3583077, -0.1444863, + 1.2058770, 0.0058397}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1205,13 +1205,13 @@ static const std::map k99l_anion{ 1.344317, 1.133042, 0.660219, 0.450481}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, std::vector{ - -0.0060016, -0.0038152, -0.0009383, -0.0135145, -0.0084432, - -0.0020823, 0.3472942, 0.1681230, 0.0389540, 0.4357847, - 0.2033659, 0.0458730, 0.3052341, 0.3061019, 0.0787100, - 0.0200974, -0.5503386, -0.1702394, -0.0037066, -0.5603257, - -0.1206358, 0.0011642, -0.1652721, -0.2173729, 0.0003573, - 0.0043766, -0.5105746, -0.0004351, -0.0073424, 1.3684020, - -0.0000299, 0.0001133, 0.2690489, 0.0000120, -0.0000973, + -0.0060016, -0.0135145, 0.3472942, 0.4357847, 0.3052341, + 0.0200974, -0.0037066, 0.0011642, 0.0003573, -0.0004351, + -0.0000299, 0.0000120, -0.0038152, -0.0084432, 0.1681230, + 0.2033659, 0.3061019, -0.5503386, -0.5603257, -0.1652721, + 0.0043766, -0.0073424, 0.0001133, -0.0000973, -0.0009383, + -0.0020823, 0.0389540, 0.0458730, 0.0787100, -0.1702394, + -0.1206358, -0.2173729, -0.5105746, 1.3684020, 0.2690489, 0.0164944}, std::vector{3, 3, 3}, std::vector{3, 3, 2}), SlaterTypeAtomicShell( @@ -1245,17 +1245,17 @@ static const std::map k99l_anion{ 0.527883}, std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1, 1}, std::vector{ - -0.0150578, -0.0443478, -0.0188460, 0.0066956, 0.0234986, - 0.0500429, 0.0217071, -0.0076885, 0.9782386, 0.3900522, - 0.1592105, -0.0551564, -0.0264291, -0.1054679, -0.0377009, - 0.0138228, 0.0702309, -0.7780784, -0.3838960, 0.0872892, - -0.0295224, -0.1802036, -0.3249610, 0.1275577, -0.0103410, - 0.0724452, 0.4192798, -0.0020129, 0.0144823, -0.1198624, - 0.6001426, -0.2114816, -0.0000133, 0.0168493, 0.3199792, - -0.8345737, 0.0012247, 0.0101188, 0.1359506, 0.4148850, - 0.0011040, 0.0100297, 0.1335307, -0.0800800, -0.0027171, - -0.0239443, -0.3187011, 1.1030590, 0.0000091, 0.0000147, - 0.0002369, 0.0061373}, + -0.0150578, 0.0234986, 0.9782386, -0.0264291, 0.0702309, + -0.0295224, -0.0103410, 0.0144823, -0.0000133, 0.0012247, + 0.0011040, -0.0027171, 0.0000091, -0.0443478, 0.0500429, + 0.3900522, -0.1054679, -0.7780784, -0.1802036, 0.0724452, + -0.1198624, 0.0168493, 0.0101188, 0.0100297, -0.0239443, + 0.0000147, -0.0188460, 0.0217071, 0.1592105, -0.0377009, + -0.3838960, -0.3249610, 0.4192798, 0.6001426, 0.3199792, + 0.1359506, 0.1335307, -0.3187011, 0.0002369, 0.0066956, + -0.0076885, -0.0551564, 0.0138228, 0.0872892, 0.1275577, + -0.0020129, -0.2114816, -0.8345737, 0.4148850, -0.0800800, + 1.1030590, 0.0061373}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1264,13 +1264,13 @@ static const std::map k99l_anion{ 1.526346, 1.291162, 0.769482, 0.527883}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, std::vector{ - -0.0058597, -0.0037417, -0.0009852, -0.0130567, -0.0082078, - -0.0021588, 0.3418309, 0.1669898, 0.0418784, 0.4290415, - 0.2015111, 0.0494357, 0.3135023, 0.3080355, 0.0858891, - 0.0236377, -0.4961278, -0.1718187, -0.0044939, -0.5952576, - -0.1392965, 0.0014399, -0.1810018, -0.2545602, 0.0005042, - 0.0055083, -0.4752443, -0.0006089, -0.0084526, 1.3427977, - -0.0000392, 0.0002975, 0.2803135, 0.0000171, -0.0000505, + -0.0058597, -0.0130567, 0.3418309, 0.4290415, 0.3135023, + 0.0236377, -0.0044939, 0.0014399, 0.0005042, -0.0006089, + -0.0000392, 0.0000171, -0.0037417, -0.0082078, 0.1669898, + 0.2015111, 0.3080355, -0.4961278, -0.5952576, -0.1810018, + 0.0055083, -0.0084526, 0.0002975, -0.0000505, -0.0009852, + -0.0021588, 0.0418784, 0.0494357, 0.0858891, -0.1718187, + -0.1392965, -0.2545602, -0.4752443, 1.3427977, 0.2803135, 0.0195208}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( @@ -1306,21 +1306,21 @@ static const std::map k99l_anion{ 0.138072}, std::vector{1, 3, 1, 4, 2, 3, 4, 3, 2, 2, 3, 2, 2, 2, 2}, std::vector{ - -0.0150512, 0.0464682, 0.0197355, 0.0066518, -0.0009842, - 0.0224292, -0.0499546, -0.0216153, -0.0073321, 0.0010973, - 0.9798815, -0.3953952, -0.1620217, -0.0547102, 0.0081028, - -0.0250764, 0.1073309, 0.0385223, 0.0117024, -0.0016040, - 0.0672349, 0.7910330, 0.4339866, 0.1506536, -0.0223578, - -0.0275909, 0.1752496, 0.3482654, 0.1415211, -0.0216766, - -0.0036978, -0.0281660, -0.1788390, -0.0195187, -0.0004641, - -0.0047748, -0.0501495, 0.4374275, -0.1853446, 0.0428085, - 0.0107653, 0.1053812, -1.5144490, -0.7145223, 0.1123919, - -0.0002960, 0.0016869, 0.0074049, 1.0112855, -0.3718686, - -0.0001154, 0.0006514, 0.0032468, 0.0005534, -0.2045309, - 0.0003552, -0.0020478, -0.0106815, 0.3298020, 0.2220577, - 0.0000034, -0.0000175, -0.0000746, 0.0003326, 0.5596823, - -0.0000021, 0.0000105, 0.0000434, -0.0001714, 0.5195034, - 0.0000008, -0.0000038, -0.0000155, 0.0000613, 0.0590673}, + -0.0150512, 0.0224292, 0.9798815, -0.0250764, 0.0672349, + -0.0275909, -0.0036978, -0.0047748, 0.0107653, -0.0002960, + -0.0001154, 0.0003552, 0.0000034, -0.0000021, 0.0000008, + 0.0464682, -0.0499546, -0.3953952, 0.1073309, 0.7910330, + 0.1752496, -0.0281660, -0.0501495, 0.1053812, 0.0016869, + 0.0006514, -0.0020478, -0.0000175, 0.0000105, -0.0000038, + 0.0197355, -0.0216153, -0.1620217, 0.0385223, 0.4339866, + 0.3482654, -0.1788390, 0.4374275, -1.5144490, 0.0074049, + 0.0032468, -0.0106815, -0.0000746, 0.0000434, -0.0000155, + 0.0066518, -0.0073321, -0.0547102, 0.0117024, 0.1506536, + 0.1415211, -0.0195187, -0.1853446, -0.7145223, 1.0112855, + 0.0005534, 0.3298020, 0.0003326, -0.0001714, 0.0000613, + -0.0009842, 0.0010973, 0.0081028, -0.0016040, -0.0223578, + -0.0216766, -0.0004641, 0.0428085, 0.1123919, -0.3718686, + -0.2045309, 0.2220577, 0.5596823, 0.5195034, 0.0590673}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1330,13 +1330,13 @@ static const std::map k99l_anion{ 1.702362, 1.505340, 0.570910, 0.138072}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, std::vector{ - -0.0062682, -0.0041421, -0.0014323, -0.0132316, -0.0086167, - -0.0029817, 0.3382369, 0.1716350, 0.0554268, 0.4181467, - 0.2023561, 0.0631884, 0.3133550, 0.3189967, 0.1177236, - 0.0341586, -0.3328366, -0.1625820, -0.0006541, -0.7087529, - -0.2179102, 0.0004972, -0.2493203, -0.3569470, 0.0000622, - 0.0045788, -0.5197016, -0.0000914, -0.0072511, 1.6934874, - -0.0000003, 0.0000169, 0.0062741, 0.0000001, 0.0000007, + -0.0062682, -0.0132316, 0.3382369, 0.4181467, 0.3133550, + 0.0341586, -0.0006541, 0.0004972, 0.0000622, -0.0000914, + -0.0000003, 0.0000001, -0.0041421, -0.0086167, 0.1716350, + 0.2023561, 0.3189967, -0.3328366, -0.7087529, -0.2493203, + 0.0045788, -0.0072511, 0.0000169, 0.0000007, -0.0014323, + -0.0029817, 0.0554268, 0.0631884, 0.1177236, -0.1625820, + -0.2179102, -0.3569470, -0.5197016, 1.6934874, 0.0062741, 0.0001394}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( @@ -1372,21 +1372,21 @@ static const std::map k99l_anion{ 0.079350}, std::vector{1, 3, 1, 4, 2, 3, 4, 3, 2, 2, 2, 2, 2, 1, 1}, std::vector{ - -0.0182754, 0.0454548, -0.0193772, 0.0070922, -0.0016404, - 0.0243727, -0.0480450, 0.0210051, -0.0077223, 0.0018058, - 0.9790433, -0.3928103, 0.1631921, -0.0599715, 0.0140366, - -0.0266879, 0.1064778, -0.0359939, 0.0117869, -0.0023834, - 0.0719088, 0.6999329, -0.3825725, 0.1422969, -0.0384671, - -0.0278726, 0.2565795, -0.3734493, 0.1619456, -0.0407286, - -0.0031684, -0.0368348, 0.2569323, -0.0464669, 0.0068044, - -0.0037266, -0.0587894, -0.1714163, -0.3649806, 0.1339473, - 0.0090488, 0.1321206, 1.1670834, -0.5908750, 0.1408412, - -0.0001155, 0.0033798, -0.0119384, -0.9124118, -0.1480929, - 0.0001078, -0.0029259, 0.0137110, 2.1367505, -0.0086859, - -0.0000130, 0.0003116, -0.0011536, 0.1475888, -0.5999492, - 0.0000011, -0.0000271, 0.0001081, -0.0005864, 0.6069211, - -0.0000007, 0.0000173, -0.0000709, 0.0004481, 0.6250722, - 0.0000000, -0.0000010, 0.0000041, -0.0000220, 0.0028749}, + -0.0182754, 0.0243727, 0.9790433, -0.0266879, 0.0719088, + -0.0278726, -0.0031684, -0.0037266, 0.0090488, -0.0001155, + 0.0001078, -0.0000130, 0.0000011, -0.0000007, 0.0000000, + 0.0454548, -0.0480450, -0.3928103, 0.1064778, 0.6999329, + 0.2565795, -0.0368348, -0.0587894, 0.1321206, 0.0033798, + -0.0029259, 0.0003116, -0.0000271, 0.0000173, -0.0000010, + -0.0193772, 0.0210051, 0.1631921, -0.0359939, -0.3825725, + -0.3734493, 0.2569323, -0.1714163, 1.1670834, -0.0119384, + 0.0137110, -0.0011536, 0.0001081, -0.0000709, 0.0000041, + 0.0070922, -0.0077223, -0.0599715, 0.0117869, 0.1422969, + 0.1619456, -0.0464669, -0.3649806, -0.5908750, -0.9124118, + 2.1367505, 0.1475888, -0.0005864, 0.0004481, -0.0000220, + -0.0016404, 0.0018058, 0.0140366, -0.0023834, -0.0384671, + -0.0407286, 0.0068044, 0.1339473, 0.1408412, -0.1480929, + -0.0086859, -0.5999492, 0.6069211, 0.6250722, 0.0028749}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1397,17 +1397,17 @@ static const std::map k99l_anion{ 0.192877, 0.079350}, std::vector{2, 3, 3, 2, 3, 3, 3, 3, 4, 2, 4, 3, 2, 2}, std::vector{ - -0.0124540, 0.0168758, -0.0066349, 0.0010146, -0.0161212, - 0.0208868, -0.0081255, 0.0012440, -0.1094917, 0.1110579, - -0.0433734, 0.0066175, 0.9316712, -0.5058391, 0.1754897, - -0.0264212, 0.2280771, -0.1510063, 0.0512243, -0.0075245, - 0.0055852, 0.1775923, -0.1022261, 0.0157515, 0.0039026, - 0.7067569, -0.2325234, 0.0351708, -0.0008232, 0.2842479, - -0.4365526, 0.0717711, -0.0001255, -0.0029711, -0.2517369, - 0.0291959, 0.0001908, 0.0063396, 1.4699018, -0.2529652, - 0.0000164, 0.0000677, 0.0023821, 0.2172600, -0.0000101, - -0.0000524, 0.0013401, 0.4515458, 0.0000041, 0.0000239, - -0.0005530, 0.4531274, -0.0000012, -0.0000061, 0.0001216, + -0.0124540, -0.0161212, -0.1094917, 0.9316712, 0.2280771, + 0.0055852, 0.0039026, -0.0008232, -0.0001255, 0.0001908, + 0.0000164, -0.0000101, 0.0000041, -0.0000012, 0.0168758, + 0.0208868, 0.1110579, -0.5058391, -0.1510063, 0.1775923, + 0.7067569, 0.2842479, -0.0029711, 0.0063396, 0.0000677, + -0.0000524, 0.0000239, -0.0000061, -0.0066349, -0.0081255, + -0.0433734, 0.1754897, 0.0512243, -0.1022261, -0.2325234, + -0.4365526, -0.2517369, 1.4699018, 0.0023821, 0.0013401, + -0.0005530, 0.0001216, 0.0010146, 0.0012440, 0.0066175, + -0.0264212, -0.0075245, 0.0157515, 0.0351708, 0.0717711, + 0.0291959, -0.2529652, 0.2172600, 0.4515458, 0.4531274, 0.0591973}, std::vector{3, 3, 3, 1}, std::vector{3, 3, 3, 0}), SlaterTypeAtomicShell( @@ -1417,11 +1417,11 @@ static const std::map k99l_anion{ 1.539634, 0.923170, 0.533884, 0.079350}, std::vector{3, 4, 3, 4, 3, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0008979, -0.0001963, 0.0048905, -0.0010802, 0.1768026, - -0.0412242, 0.0054093, -0.0102746, 0.5271644, -0.0965388, - 0.2202650, -0.0770593, 0.1622557, -0.0304051, 0.0026656, - 0.2790049, 0.0000865, 0.5038534, -0.0000387, 0.3291778, - 0.0000245, 0.0507976, -0.0000007, 0.0006043}, + 0.0008979, 0.0048905, 0.1768026, 0.0054093, 0.5271644, + 0.2202650, 0.1622557, 0.0026656, 0.0000865, -0.0000387, + 0.0000245, -0.0000007, -0.0001963, -0.0010802, -0.0412242, + -0.0102746, -0.0965388, -0.0770593, -0.0304051, 0.2790049, + 0.5038534, 0.3291778, 0.0507976, 0.0006043}, std::vector{5, 1}, std::vector{5, 0})})}, {40, SlaterTypeAtom( @@ -1444,21 +1444,21 @@ static const std::map k99l_anion{ 0.366699, 0.186704}, std::vector{1, 3, 1, 4, 2, 3, 4, 3, 2, 2, 2, 2, 2, 2, 1}, std::vector{ - -0.0197051, 0.0452642, -0.0193672, 0.0072202, -0.0013063, - 0.0251466, -0.0472109, 0.0207317, -0.0077793, 0.0014301, - 0.9787454, -0.3920777, 0.1639758, -0.0614383, 0.0111611, - -0.0274623, 0.1059963, -0.0357500, 0.0117295, -0.0018523, - 0.0744913, 0.6707022, -0.3660594, 0.1370423, -0.0253373, - -0.0287005, 0.2811478, -0.3790909, 0.1671284, -0.0318586, - -0.0030744, -0.0385862, 0.2790722, -0.0412189, -0.0009738, - -0.0031680, -0.0556716, -0.0169612, -0.4668059, 0.1262526, - 0.0085295, 0.1355351, 0.9874193, -0.4789560, 0.0992254, - -0.0000634, 0.0012005, 0.0015454, -0.2084663, -0.0134847, - 0.0000252, -0.0004107, 0.0044455, 1.3595031, -0.1736661, - -0.0000056, 0.0000800, -0.0003575, 0.1965534, -0.2657894, - 0.0000002, -0.0000050, 0.0000420, 0.0002784, 0.4874538, - -0.0000001, 0.0000042, -0.0000335, 0.0000454, 0.4249767, - 0.0000000, -0.0000024, 0.0000189, -0.0000393, 0.2309974}, + -0.0197051, 0.0251466, 0.9787454, -0.0274623, 0.0744913, + -0.0287005, -0.0030744, -0.0031680, 0.0085295, -0.0000634, + 0.0000252, -0.0000056, 0.0000002, -0.0000001, 0.0000000, + 0.0452642, -0.0472109, -0.3920777, 0.1059963, 0.6707022, + 0.2811478, -0.0385862, -0.0556716, 0.1355351, 0.0012005, + -0.0004107, 0.0000800, -0.0000050, 0.0000042, -0.0000024, + -0.0193672, 0.0207317, 0.1639758, -0.0357500, -0.3660594, + -0.3790909, 0.2790722, -0.0169612, 0.9874193, 0.0015454, + 0.0044455, -0.0003575, 0.0000420, -0.0000335, 0.0000189, + 0.0072202, -0.0077793, -0.0614383, 0.0117295, 0.1370423, + 0.1671284, -0.0412189, -0.4668059, -0.4789560, -0.2084663, + 1.3595031, 0.1965534, 0.0002784, 0.0000454, -0.0000393, + -0.0013063, 0.0014301, 0.0111611, -0.0018523, -0.0253373, + -0.0318586, -0.0009738, 0.1262526, 0.0992254, -0.0134847, + -0.1736661, -0.2657894, 0.4874538, 0.4249767, 0.2309974}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1468,13 +1468,13 @@ static const std::map k99l_anion{ 2.061198, 1.843327, 0.677908, 0.186704}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, std::vector{ - -0.0030051, -0.0023612, -0.0010139, -0.0072010, -0.0055707, - -0.0023878, 0.3214929, 0.1701449, 0.0660290, 0.3844645, - 0.1914235, 0.0715090, 0.3227414, 0.3291544, 0.1489441, - 0.0615132, -0.2437134, -0.1672794, 0.0016671, -0.7618044, - -0.2769802, -0.0002697, -0.2794925, -0.4809022, -0.0001622, - 0.0040894, -0.7835793, 0.0001902, -0.0069743, 2.0272951, - 0.0000087, 0.0000028, 0.0050135, -0.0000017, 0.0000015, + -0.0030051, -0.0072010, 0.3214929, 0.3844645, 0.3227414, + 0.0615132, 0.0016671, -0.0002697, -0.0001622, 0.0001902, + 0.0000087, -0.0000017, -0.0023612, -0.0055707, 0.1701449, + 0.1914235, 0.3291544, -0.2437134, -0.7618044, -0.2794925, + 0.0040894, -0.0069743, 0.0000028, 0.0000015, -0.0010139, + -0.0023878, 0.0660290, 0.0715090, 0.1489441, -0.1672794, + -0.2769802, -0.4809022, -0.7835793, 2.0272951, 0.0050135, 0.0000241}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( @@ -1484,11 +1484,11 @@ static const std::map k99l_anion{ 1.857180, 1.129865, 0.668007, 0.186704}, std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0008059, -0.0001893, 0.0044072, -0.0010483, 0.0821292, - -0.0048241, 0.1100197, -0.0467264, 0.5690147, -0.1193854, - 0.2165166, -0.0843227, 0.1095572, -0.0227410, 0.0030234, - 0.2301344, 0.0000887, 0.4476480, 0.0000807, 0.3855142, - 0.0000054, 0.1184603, 0.0000011, 0.0008638}, + 0.0008059, 0.0044072, 0.0821292, 0.1100197, 0.5690147, + 0.2165166, 0.1095572, 0.0030234, 0.0000887, 0.0000807, + 0.0000054, 0.0000011, -0.0001893, -0.0010483, -0.0048241, + -0.0467264, -0.1193854, -0.0843227, -0.0227410, 0.2301344, + 0.4476480, 0.3855142, 0.1184603, 0.0008638}, std::vector{5, 3}, std::vector{5, 0})})}, {41, SlaterTypeAtom( @@ -1511,21 +1511,21 @@ static const std::map k99l_anion{ 0.373352, 0.186523}, std::vector{1, 3, 1, 4, 2, 3, 4, 3, 2, 2, 2, 2, 2, 2, 1}, std::vector{ - -0.0205455, 0.0444095, -0.0190613, 0.0072548, -0.0012790, - 0.0256215, -0.0463009, 0.0204248, -0.0078252, 0.0014018, - 0.9780452, -0.3905523, 0.1643599, -0.0629156, 0.0111381, - -0.0282982, 0.1052952, -0.0352373, 0.0117639, -0.0018104, - 0.0770330, 0.6398451, -0.3486597, 0.1318855, -0.0236862, - -0.0293059, 0.3067306, -0.3859970, 0.1727030, -0.0320344, - -0.0030107, -0.0429903, 0.3038131, -0.0455898, -0.0004446, - -0.0029777, -0.0574503, 0.0556090, -0.5549741, 0.1400280, - 0.0082630, 0.1466040, 0.8846437, -0.4477064, 0.0886842, - -0.0000170, 0.0012885, 0.0024238, -0.2632190, -0.0183359, - 0.0000100, -0.0006233, 0.0043749, 1.4044997, -0.1537283, - 0.0000000, 0.0000966, -0.0001634, 0.2553177, -0.2690566, - -0.0000002, -0.0000043, 0.0000342, 0.0003490, 0.4770890, - 0.0000003, 0.0000035, -0.0000270, -0.0000293, 0.4301772, - -0.0000002, -0.0000019, 0.0000150, 0.0000010, 0.2310141}, + -0.0205455, 0.0256215, 0.9780452, -0.0282982, 0.0770330, + -0.0293059, -0.0030107, -0.0029777, 0.0082630, -0.0000170, + 0.0000100, 0.0000000, -0.0000002, 0.0000003, -0.0000002, + 0.0444095, -0.0463009, -0.3905523, 0.1052952, 0.6398451, + 0.3067306, -0.0429903, -0.0574503, 0.1466040, 0.0012885, + -0.0006233, 0.0000966, -0.0000043, 0.0000035, -0.0000019, + -0.0190613, 0.0204248, 0.1643599, -0.0352373, -0.3486597, + -0.3859970, 0.3038131, 0.0556090, 0.8846437, 0.0024238, + 0.0043749, -0.0001634, 0.0000342, -0.0000270, 0.0000150, + 0.0072548, -0.0078252, -0.0629156, 0.0117639, 0.1318855, + 0.1727030, -0.0455898, -0.5549741, -0.4477064, -0.2632190, + 1.4044997, 0.2553177, 0.0003490, -0.0000293, 0.0000010, + -0.0012790, 0.0014018, 0.0111381, -0.0018104, -0.0236862, + -0.0320344, -0.0004446, 0.1400280, 0.0886842, -0.0183359, + -0.1537283, -0.2690566, 0.4770890, 0.4301772, 0.2310141}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1535,13 +1535,13 @@ static const std::map k99l_anion{ 2.204689, 1.967866, 0.739804, 0.186523}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, std::vector{ - -0.0045591, -0.0036751, -0.0017471, -0.0098892, -0.0078177, - -0.0037126, 0.3242591, 0.1866532, 0.0804228, 0.3821090, - 0.2068725, 0.0856723, 0.2756111, 0.3441840, 0.1775524, - 0.1067299, -0.2546100, -0.2024140, 0.0026266, -0.7715525, - -0.2902968, -0.0003100, -0.2972796, -0.5140535, -0.0000747, - 0.0047976, -0.7846228, 0.0000724, -0.0082080, 2.0491495, - 0.0000040, -0.0000033, 0.0048972, -0.0000007, 0.0000025, + -0.0045591, -0.0098892, 0.3242591, 0.3821090, 0.2756111, + 0.1067299, 0.0026266, -0.0003100, -0.0000747, 0.0000724, + 0.0000040, -0.0000007, -0.0036751, -0.0078177, 0.1866532, + 0.2068725, 0.3441840, -0.2546100, -0.7715525, -0.2972796, + 0.0047976, -0.0082080, -0.0000033, 0.0000025, -0.0017471, + -0.0037126, 0.0804228, 0.0856723, 0.1775524, -0.2024140, + -0.2902968, -0.5140535, -0.7846228, 2.0491495, 0.0048972, 0.0000504}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( @@ -1551,11 +1551,11 @@ static const std::map k99l_anion{ 1.889005, 1.179953, 0.726010, 0.186523}, std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0007886, -0.0002121, 0.0042106, -0.0011547, 0.0306833, - -0.0003048, 0.1788440, -0.0597304, 0.5782014, -0.1395082, - 0.1831509, -0.0973164, 0.1112117, 0.0009345, 0.0025507, - 0.3030998, 0.0001239, 0.4631073, 0.0000291, 0.3235849, - 0.0000159, 0.0737649, -0.0000005, 0.0002410}, + 0.0007886, 0.0042106, 0.0306833, 0.1788440, 0.5782014, + 0.1831509, 0.1112117, 0.0025507, 0.0001239, 0.0000291, + 0.0000159, -0.0000005, -0.0002121, -0.0011547, -0.0003048, + -0.0597304, -0.1395082, -0.0973164, 0.0009345, 0.3030998, + 0.4631073, 0.3235849, 0.0737649, 0.0002410}, std::vector{5, 4}, std::vector{5, 0})})}, {42, SlaterTypeAtom( @@ -1578,21 +1578,21 @@ static const std::map k99l_anion{ 0.379287, 0.185662}, std::vector{1, 3, 1, 4, 2, 3, 4, 3, 2, 2, 2, 2, 2, 2, 1}, std::vector{ - -0.0213710, 0.0421866, -0.0181415, 0.0070173, -0.0011926, - 0.0267711, -0.0455240, 0.0201565, -0.0078732, 0.0013757, - 0.9761296, -0.3864815, 0.1635538, -0.0637235, 0.0108980, - -0.0293565, 0.1020802, -0.0336357, 0.0110641, -0.0014516, - 0.0810435, 0.5941859, -0.3162384, 0.1185503, -0.0198315, - -0.0308380, 0.3437923, -0.3881068, 0.1757280, -0.0318419, - -0.0032777, -0.0447979, 0.2936241, -0.0254055, -0.0136830, - -0.0012007, -0.0377410, 0.3147814, -0.4567790, 0.1474970, - 0.0078045, 0.1431093, 0.4532044, 0.1472042, -0.0012754, - -0.0006231, -0.0012863, 0.1720172, -0.8237343, 0.0833306, - 0.0000261, -0.0000459, 0.0044871, 1.3457781, -0.2205734, - -0.0000075, -0.0000176, -0.0002503, 0.1807776, -0.2000181, - 0.0000005, 0.0000004, 0.0000391, 0.0001479, 0.4642576, - -0.0000004, -0.0000002, -0.0000308, 0.0000492, 0.4373041, - 0.0000002, 0.0000001, 0.0000170, -0.0000363, 0.2335787}, + -0.0213710, 0.0267711, 0.9761296, -0.0293565, 0.0810435, + -0.0308380, -0.0032777, -0.0012007, 0.0078045, -0.0006231, + 0.0000261, -0.0000075, 0.0000005, -0.0000004, 0.0000002, + 0.0421866, -0.0455240, -0.3864815, 0.1020802, 0.5941859, + 0.3437923, -0.0447979, -0.0377410, 0.1431093, -0.0012863, + -0.0000459, -0.0000176, 0.0000004, -0.0000002, 0.0000001, + -0.0181415, 0.0201565, 0.1635538, -0.0336357, -0.3162384, + -0.3881068, 0.2936241, 0.3147814, 0.4532044, 0.1720172, + 0.0044871, -0.0002503, 0.0000391, -0.0000308, 0.0000170, + 0.0070173, -0.0078732, -0.0637235, 0.0110641, 0.1185503, + 0.1757280, -0.0254055, -0.4567790, 0.1472042, -0.8237343, + 1.3457781, 0.1807776, 0.0001479, 0.0000492, -0.0000363, + -0.0011926, 0.0013757, 0.0108980, -0.0014516, -0.0198315, + -0.0318419, -0.0136830, 0.1474970, -0.0012754, 0.0833306, + -0.2205734, -0.2000181, 0.4642576, 0.4373041, 0.2335787}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1602,13 +1602,13 @@ static const std::map k99l_anion{ 2.368037, 2.109289, 0.851790, 0.185662}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, std::vector{ - -0.0058081, -0.0042985, -0.0020736, -0.0118127, -0.0086949, - -0.0041973, 0.3049834, 0.1688305, 0.0740938, 0.3639126, - 0.1844057, 0.0767276, 0.2956090, 0.3179430, 0.1666213, - 0.1275620, -0.1740115, -0.1686733, 0.0017506, -0.7720077, - -0.2941074, -0.0000057, -0.3098511, -0.5462047, 0.0000386, - 0.0061042, -0.7423118, -0.0000898, -0.0103714, 2.0297033, - 0.0000004, -0.0000169, 0.0058845, -0.0000001, 0.0000039, + -0.0058081, -0.0118127, 0.3049834, 0.3639126, 0.2956090, + 0.1275620, 0.0017506, -0.0000057, 0.0000386, -0.0000898, + 0.0000004, -0.0000001, -0.0042985, -0.0086949, 0.1688305, + 0.1844057, 0.3179430, -0.1740115, -0.7720077, -0.3098511, + 0.0061042, -0.0103714, -0.0000169, 0.0000039, -0.0020736, + -0.0041973, 0.0740938, 0.0767276, 0.1666213, -0.1686733, + -0.2941074, -0.5462047, -0.7423118, 2.0297033, 0.0058845, 0.0000907}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( @@ -1618,11 +1618,11 @@ static const std::map k99l_anion{ 1.947284, 1.238428, 0.779653, 0.185662}, std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0007861, -0.0002362, 0.0041804, -0.0012839, 0.0090645, - 0.0038317, 0.1920552, -0.0644005, 0.6094473, -0.1656614, - 0.1876679, -0.1183450, 0.0819115, 0.0396706, 0.0014811, - 0.3553647, 0.0001400, 0.4636800, -0.0000559, 0.2782379, - 0.0000104, 0.0465181, -0.0000008, 0.0001190}, + 0.0007861, 0.0041804, 0.0090645, 0.1920552, 0.6094473, + 0.1876679, 0.0819115, 0.0014811, 0.0001400, -0.0000559, + 0.0000104, -0.0000008, -0.0002362, -0.0012839, 0.0038317, + -0.0644005, -0.1656614, -0.1183450, 0.0396706, 0.3553647, + 0.4636800, 0.2782379, 0.0465181, 0.0001190}, std::vector{5, 5}, std::vector{5, 0})})}, {43, SlaterTypeAtom( @@ -1646,21 +1646,21 @@ static const std::map k99l_anion{ 0.191237}, std::vector{1, 3, 1, 4, 2, 3, 3, 3, 2, 4, 2, 2, 2, 2, 1}, std::vector{ - 0.0243485, 0.0389377, -0.0168266, 0.0065729, -0.0011148, - -0.0289138, -0.0416455, 0.0185653, -0.0073903, 0.0012723, - -0.9712891, -0.3776308, 0.1607656, -0.0636049, 0.0108514, - 0.0348639, 0.0982839, -0.0333496, 0.0102854, -0.0015012, - -0.0971986, 0.4888660, -0.1994818, 0.0865790, -0.0159968, - 0.0375744, 0.4036611, -0.3510232, 0.1717656, -0.0312503, - 0.0117379, -0.2096826, 1.0830379, -0.2518218, 0.0276461, - 0.0038239, -0.0870840, 0.3951767, -0.7946260, 0.1691449, - -0.0192551, 0.3813834, -0.3374335, -0.1494111, 0.0397904, - -0.0000663, -0.0006892, 0.0004232, 0.1703339, 0.0105701, - 0.0000505, 0.0021103, 0.0051256, 0.9448810, -0.1241593, - 0.0000486, 0.0001057, 0.0003456, 0.4570704, -0.3172773, - -0.0000020, 0.0000007, 0.0000229, 0.0006257, 0.4641094, - 0.0000017, -0.0000014, -0.0000169, -0.0002252, 0.4343993, - -0.0000010, 0.0000009, 0.0000092, 0.0001026, 0.2330159}, + 0.0243485, -0.0289138, -0.9712891, 0.0348639, -0.0971986, + 0.0375744, 0.0117379, 0.0038239, -0.0192551, -0.0000663, + 0.0000505, 0.0000486, -0.0000020, 0.0000017, -0.0000010, + 0.0389377, -0.0416455, -0.3776308, 0.0982839, 0.4888660, + 0.4036611, -0.2096826, -0.0870840, 0.3813834, -0.0006892, + 0.0021103, 0.0001057, 0.0000007, -0.0000014, 0.0000009, + -0.0168266, 0.0185653, 0.1607656, -0.0333496, -0.1994818, + -0.3510232, 1.0830379, 0.3951767, -0.3374335, 0.0004232, + 0.0051256, 0.0003456, 0.0000229, -0.0000169, 0.0000092, + 0.0065729, -0.0073903, -0.0636049, 0.0102854, 0.0865790, + 0.1717656, -0.2518218, -0.7946260, -0.1494111, 0.1703339, + 0.9448810, 0.4570704, 0.0006257, -0.0002252, 0.0001026, + -0.0011148, 0.0012723, 0.0108514, -0.0015012, -0.0159968, + -0.0312503, 0.0276461, 0.1691449, 0.0397904, 0.0105701, + -0.1241593, -0.3172773, 0.4641094, 0.4343993, 0.2330159}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1670,13 +1670,13 @@ static const std::map k99l_anion{ 2.531225, 2.252153, 0.965516, 0.191237}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, std::vector{ - -0.0066817, -0.0047041, -0.0022851, -0.0128774, -0.0090929, - -0.0044197, 0.2885507, 0.1550686, 0.0689589, 0.3455475, - 0.1665313, 0.0696676, 0.3138828, 0.2998679, 0.1580529, - 0.1461839, -0.1118537, -0.1406968, 0.0007761, -0.7756982, - -0.3016106, 0.0003568, -0.3172883, -0.5749762, 0.0001805, - 0.0072250, -0.7069047, -0.0002915, -0.0122801, 2.0163096, - -0.0000045, -0.0000327, 0.0079077, 0.0000004, 0.0000048, + -0.0066817, -0.0128774, 0.2885507, 0.3455475, 0.3138828, + 0.1461839, 0.0007761, 0.0003568, 0.0001805, -0.0002915, + -0.0000045, 0.0000004, -0.0047041, -0.0090929, 0.1550686, + 0.1665313, 0.2998679, -0.1118537, -0.7756982, -0.3172883, + 0.0072250, -0.0122801, -0.0000327, 0.0000048, -0.0022851, + -0.0044197, 0.0689589, 0.0696676, 0.1580529, -0.1406968, + -0.3016106, -0.5749762, -0.7069047, 2.0163096, 0.0079077, 0.0000933}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( @@ -1686,11 +1686,11 @@ static const std::map k99l_anion{ 1.997374, 1.264586, 0.796743, 0.191237}, std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0008472, -0.0002818, 0.0043093, -0.0014661, 0.0004270, - 0.0050921, 0.1955331, -0.0665411, 0.6242047, -0.1848279, - 0.1788231, -0.1371490, 0.0772024, 0.0724655, 0.0018975, - 0.3989416, 0.0001273, 0.4524227, 0.0000808, 0.2492072, - 0.0000100, 0.0389424, 0.0000000, 0.0000978}, + 0.0008472, 0.0043093, 0.0004270, 0.1955331, 0.6242047, + 0.1788231, 0.0772024, 0.0018975, 0.0001273, 0.0000808, + 0.0000100, 0.0000000, -0.0002818, -0.0014661, 0.0050921, + -0.0665411, -0.1848279, -0.1371490, 0.0724655, 0.3989416, + 0.4524227, 0.2492072, 0.0389424, 0.0000978}, std::vector{5, 5}, std::vector{5, 1})})}, {44, SlaterTypeAtom( @@ -1713,21 +1713,21 @@ static const std::map k99l_anion{ 0.401619, 0.194084}, std::vector{1, 3, 1, 4, 3, 2, 3, 2, 3, 4, 2, 2, 2, 2, 1}, std::vector{ - -0.0249567, 0.0375532, -0.0163027, 0.0064550, -0.0010772, - 0.0293870, -0.0403412, 0.0180662, -0.0072952, 0.0012357, - 0.9692208, -0.3746753, 0.1604227, -0.0643758, 0.0108076, - -0.0368136, 0.0972223, -0.0334736, 0.0104956, -0.0015153, - -0.0404947, 0.4241115, -0.3513257, 0.1739301, -0.0311278, - 0.1035393, 0.4589601, -0.1792372, 0.0793509, -0.0145206, - -0.0131046, -0.2222370, 1.1389994, -0.2630109, 0.0280405, - 0.0210085, 0.3983462, -0.4394253, -0.1153945, 0.0334452, - -0.0036563, -0.0834676, 0.4254046, -0.8640296, 0.1807073, - 0.0001132, -0.0001999, 0.0002073, 0.2230730, 0.0019753, - -0.0001346, 0.0014298, 0.0067860, 0.9198180, -0.1254160, - -0.0000789, -0.0001209, 0.0006844, 0.4790080, -0.3078610, - 0.0000030, 0.0000089, 0.0000166, 0.0006417, 0.4582059, - -0.0000026, -0.0000084, -0.0000115, -0.0002401, 0.4378864, - 0.0000015, 0.0000048, 0.0000062, 0.0001101, 0.2339459}, + -0.0249567, 0.0293870, 0.9692208, -0.0368136, -0.0404947, + 0.1035393, -0.0131046, 0.0210085, -0.0036563, 0.0001132, + -0.0001346, -0.0000789, 0.0000030, -0.0000026, 0.0000015, + 0.0375532, -0.0403412, -0.3746753, 0.0972223, 0.4241115, + 0.4589601, -0.2222370, 0.3983462, -0.0834676, -0.0001999, + 0.0014298, -0.0001209, 0.0000089, -0.0000084, 0.0000048, + -0.0163027, 0.0180662, 0.1604227, -0.0334736, -0.3513257, + -0.1792372, 1.1389994, -0.4394253, 0.4254046, 0.0002073, + 0.0067860, 0.0006844, 0.0000166, -0.0000115, 0.0000062, + 0.0064550, -0.0072952, -0.0643758, 0.0104956, 0.1739301, + 0.0793509, -0.2630109, -0.1153945, -0.8640296, 0.2230730, + 0.9198180, 0.4790080, 0.0006417, -0.0002401, 0.0001101, + -0.0010772, 0.0012357, 0.0108076, -0.0015153, -0.0311278, + -0.0145206, 0.0280405, 0.0334452, 0.1807073, 0.0019753, + -0.1254160, -0.3078610, 0.4582059, 0.4378864, 0.2339459}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1737,13 +1737,13 @@ static const std::map k99l_anion{ 2.641987, 2.349342, 0.987970, 0.194084}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, std::vector{ - -0.0091106, -0.0058719, -0.0029117, -0.0162705, -0.0106090, - -0.0052860, 0.2685516, 0.1385858, 0.0626349, 0.3268001, - 0.1488179, 0.0618999, 0.3457456, 0.2822395, 0.1498222, - 0.1603924, -0.0441081, -0.1103729, -0.0007972, -0.7623887, - -0.2902504, 0.0009163, -0.3433060, -0.6087395, 0.0003552, - 0.0094050, -0.7374328, -0.0005383, -0.0156048, 2.0544390, - -0.0000094, -0.0000681, 0.0069511, 0.0000009, 0.0000080, + -0.0091106, -0.0162705, 0.2685516, 0.3268001, 0.3457456, + 0.1603924, -0.0007972, 0.0009163, 0.0003552, -0.0005383, + -0.0000094, 0.0000009, -0.0058719, -0.0106090, 0.1385858, + 0.1488179, 0.2822395, -0.0441081, -0.7623887, -0.3433060, + 0.0094050, -0.0156048, -0.0000681, 0.0000080, -0.0029117, + -0.0052860, 0.0626349, 0.0618999, 0.1498222, -0.1103729, + -0.2902504, -0.6087395, -0.7374328, 2.0544390, 0.0069511, 0.0000801}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( @@ -1753,11 +1753,11 @@ static const std::map k99l_anion{ 2.034099, 1.282084, 0.806257, 0.194084}, std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0009267, -0.0003483, 0.0045099, -0.0017471, -0.0038084, - 0.0061416, 0.1911556, -0.0673912, 0.6343085, -0.2017240, - 0.1782613, -0.1590119, 0.0728860, 0.1079659, 0.0026223, - 0.4395264, -0.0001145, 0.4450001, 0.0002681, 0.2184439, - -0.0000275, 0.0268344, 0.0000025, 0.0000770}, + 0.0009267, 0.0045099, -0.0038084, 0.1911556, 0.6343085, + 0.1782613, 0.0728860, 0.0026223, -0.0001145, 0.0002681, + -0.0000275, 0.0000025, -0.0003483, -0.0017471, 0.0061416, + -0.0673912, -0.2017240, -0.1590119, 0.1079659, 0.4395264, + 0.4450001, 0.2184439, 0.0268344, 0.0000770}, std::vector{5, 5}, std::vector{5, 2})})}, {45, SlaterTypeAtom( @@ -1780,21 +1780,21 @@ static const std::map k99l_anion{ 0.410571, 0.196115}, std::vector{1, 3, 1, 4, 2, 3, 3, 3, 2, 3, 2, 2, 2, 2, 1}, std::vector{ - 0.0249308, 0.0352552, -0.0153756, 0.0061406, -0.0010037, - -0.0300468, -0.0392582, 0.0176636, -0.0073049, 0.0012066, - -0.9660031, -0.3702798, 0.1594030, -0.0647284, 0.0106503, - 0.0389095, 0.0955393, -0.0333553, 0.0095065, -0.0013597, - -0.1100813, 0.4237072, -0.1553145, 0.0734671, -0.0133213, - 0.0434788, 0.4485033, -0.3511671, 0.1810363, -0.0317175, - 0.0151440, -0.2276666, 1.1387312, -0.1986703, 0.0131135, - 0.0033839, -0.0781996, 0.4996869, -0.9021562, 0.1900746, - -0.0238249, 0.4102479, -0.5420463, -0.0531724, 0.0274542, - -0.0005967, 0.0011019, -0.0152188, 0.1711020, 0.0219766, - 0.0007329, -0.0009610, 0.0290534, 1.0069678, -0.1865375, - 0.0001401, -0.0004443, 0.0021355, 0.3374239, -0.2478489, - -0.0000057, 0.0000196, -0.0000414, 0.0013532, 0.4516593, - 0.0000048, -0.0000170, 0.0000368, -0.0008799, 0.4405954, - -0.0000027, 0.0000094, -0.0000204, 0.0004673, 0.2365605}, + 0.0249308, -0.0300468, -0.9660031, 0.0389095, -0.1100813, + 0.0434788, 0.0151440, 0.0033839, -0.0238249, -0.0005967, + 0.0007329, 0.0001401, -0.0000057, 0.0000048, -0.0000027, + 0.0352552, -0.0392582, -0.3702798, 0.0955393, 0.4237072, + 0.4485033, -0.2276666, -0.0781996, 0.4102479, 0.0011019, + -0.0009610, -0.0004443, 0.0000196, -0.0000170, 0.0000094, + -0.0153756, 0.0176636, 0.1594030, -0.0333553, -0.1553145, + -0.3511671, 1.1387312, 0.4996869, -0.5420463, -0.0152188, + 0.0290534, 0.0021355, -0.0000414, 0.0000368, -0.0000204, + 0.0061406, -0.0073049, -0.0647284, 0.0095065, 0.0734671, + 0.1810363, -0.1986703, -0.9021562, -0.0531724, 0.1711020, + 1.0069678, 0.3374239, 0.0013532, -0.0008799, 0.0004673, + -0.0010037, 0.0012066, 0.0106503, -0.0013597, -0.0133213, + -0.0317175, 0.0131135, 0.1900746, 0.0274542, 0.0219766, + -0.1865375, -0.2478489, 0.4516593, 0.4405954, 0.2365605}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1804,13 +1804,13 @@ static const std::map k99l_anion{ 2.814291, 2.497050, 1.130890, 0.196115}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, std::vector{ - -0.0100931, -0.0062797, -0.0031093, -0.0174432, -0.0110075, - -0.0054710, 0.2584297, 0.1312870, 0.0598976, 0.3175271, - 0.1420873, 0.0598544, 0.3567559, 0.2739032, 0.1457256, - 0.1710861, -0.0109785, -0.0952235, -0.0014847, -0.7647787, - -0.2946978, 0.0011795, -0.3482456, -0.6331595, 0.0004688, - 0.0113424, -0.6868323, -0.0007045, -0.0187208, 2.0226641, - -0.0000129, -0.0000925, 0.0097665, 0.0000009, 0.0000079, + -0.0100931, -0.0174432, 0.2584297, 0.3175271, 0.3567559, + 0.1710861, -0.0014847, 0.0011795, 0.0004688, -0.0007045, + -0.0000129, 0.0000009, -0.0062797, -0.0110075, 0.1312870, + 0.1420873, 0.2739032, -0.0109785, -0.7647787, -0.3482456, + 0.0113424, -0.0187208, -0.0000925, 0.0000079, -0.0031093, + -0.0054710, 0.0598976, 0.0598544, 0.1457256, -0.0952235, + -0.2946978, -0.6331595, -0.6868323, 2.0226641, 0.0097665, 0.0000986}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( @@ -1820,11 +1820,11 @@ static const std::map k99l_anion{ 2.081540, 1.311344, 0.823347, 0.196115}, std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0010334, -0.0004322, 0.0048355, -0.0020821, -0.0053856, - 0.0063723, 0.1918578, -0.0691395, 0.6488541, -0.2239874, - 0.1633596, -0.1872743, 0.0704605, 0.1633227, 0.0025276, - 0.4692730, 0.0000909, 0.4294401, 0.0002621, 0.1966616, - -0.0000108, 0.0188897, 0.0000015, 0.0001237}, + 0.0010334, 0.0048355, -0.0053856, 0.1918578, 0.6488541, + 0.1633596, 0.0704605, 0.0025276, 0.0000909, 0.0002621, + -0.0000108, 0.0000015, -0.0004322, -0.0020821, 0.0063723, + -0.0691395, -0.2239874, -0.1872743, 0.1633227, 0.4692730, + 0.4294401, 0.1966616, 0.0188897, 0.0001237}, std::vector{5, 5}, std::vector{5, 3})})}, {46, SlaterTypeAtom( @@ -1847,21 +1847,21 @@ static const std::map k99l_anion{ 0.418647, 0.197622}, std::vector{1, 3, 1, 4, 2, 3, 3, 3, 2, 3, 2, 2, 2, 2, 1}, std::vector{ - 0.0256355, 0.0349496, -0.0153231, 0.0062041, -0.0009856, - -0.0312533, -0.0397232, 0.0179098, -0.0073693, 0.0012189, - -0.9650744, -0.3695798, 0.1599679, -0.0657128, 0.0105606, - 0.0388574, 0.0943704, -0.0336988, 0.0110971, -0.0012174, - -0.1114253, 0.4161477, -0.1478567, 0.0684864, -0.0132458, - 0.0453052, 0.4544307, -0.3499105, 0.1770565, -0.0321820, - 0.0185098, -0.2255012, 1.1587544, -0.2191196, -0.0010872, - 0.0017076, -0.0649154, 0.4882484, -0.9055084, 0.2032059, - -0.0274118, 0.4013997, -0.5868246, 0.0241755, 0.0317535, - -0.0030933, 0.0073839, -0.0734838, 0.2831394, 0.0363421, - 0.0044358, -0.0105759, 0.1191386, 0.8326612, -0.2283255, - -0.0002481, 0.0005491, -0.0088652, 0.3604849, -0.2143572, - -0.0000004, 0.0000011, 0.0002009, -0.0000912, 0.4440534, - 0.0000011, -0.0000026, -0.0001583, 0.0003483, 0.4434227, - -0.0000007, 0.0000017, 0.0000853, -0.0002145, 0.2392182}, + 0.0256355, -0.0312533, -0.9650744, 0.0388574, -0.1114253, + 0.0453052, 0.0185098, 0.0017076, -0.0274118, -0.0030933, + 0.0044358, -0.0002481, -0.0000004, 0.0000011, -0.0000007, + 0.0349496, -0.0397232, -0.3695798, 0.0943704, 0.4161477, + 0.4544307, -0.2255012, -0.0649154, 0.4013997, 0.0073839, + -0.0105759, 0.0005491, 0.0000011, -0.0000026, 0.0000017, + -0.0153231, 0.0179098, 0.1599679, -0.0336988, -0.1478567, + -0.3499105, 1.1587544, 0.4882484, -0.5868246, -0.0734838, + 0.1191386, -0.0088652, 0.0002009, -0.0001583, 0.0000853, + 0.0062041, -0.0073693, -0.0657128, 0.0110971, 0.0684864, + 0.1770565, -0.2191196, -0.9055084, 0.0241755, 0.2831394, + 0.8326612, 0.3604849, -0.0000912, 0.0003483, -0.0002145, + -0.0009856, 0.0012189, 0.0105606, -0.0012174, -0.0132458, + -0.0321820, -0.0010872, 0.2032059, 0.0317535, 0.0363421, + -0.2283255, -0.2143572, 0.4440534, 0.4434227, 0.2392182}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1871,13 +1871,13 @@ static const std::map k99l_anion{ 2.981817, 2.638560, 1.257041, 0.197622}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, std::vector{ - -0.0124528, 0.0073801, -0.0036557, -0.0204308, 0.0123087, - -0.0061225, 0.2473892, -0.1233963, 0.0568696, 0.3070254, - -0.1344744, 0.0571029, 0.3701758, -0.2646510, 0.1409789, - 0.1849301, -0.0264869, -0.0775629, -0.0026556, 0.7648512, - -0.2963976, 0.0016899, 0.3562503, -0.6571356, 0.0006865, - -0.0135288, -0.6477896, -0.0010108, 0.0221899, 1.9985808, - -0.0000196, 0.0001089, 0.0127375, 0.0000011, -0.0000075, + -0.0124528, -0.0204308, 0.2473892, 0.3070254, 0.3701758, + 0.1849301, -0.0026556, 0.0016899, 0.0006865, -0.0010108, + -0.0000196, 0.0000011, 0.0073801, 0.0123087, -0.1233963, + -0.1344744, -0.2646510, -0.0264869, 0.7648512, 0.3562503, + -0.0135288, 0.0221899, 0.0001089, -0.0000075, -0.0036557, + -0.0061225, 0.0568696, 0.0571029, 0.1409789, -0.0775629, + -0.2963976, -0.6571356, -0.6477896, 1.9985808, 0.0127375, 0.0001049}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( @@ -1887,11 +1887,11 @@ static const std::map k99l_anion{ 2.202995, 1.383750, 0.834115, 0.197622}, std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0009253, -0.0003752, 0.0044159, -0.0018337, -0.0093387, - 0.0091133, 0.1851618, -0.0712230, 0.6490813, -0.2284375, - 0.1735437, -0.1878176, 0.0697387, 0.1557415, 0.0024666, - 0.4735653, 0.0003901, 0.4293688, 0.0003290, 0.1971706, - 0.0000017, 0.0159927, 0.0000012, 0.0000088}, + 0.0009253, 0.0044159, -0.0093387, 0.1851618, 0.6490813, + 0.1735437, 0.0697387, 0.0024666, 0.0003901, 0.0003290, + 0.0000017, 0.0000012, -0.0003752, -0.0018337, 0.0091133, + -0.0712230, -0.2284375, -0.1878176, 0.1557415, 0.4735653, + 0.4293688, 0.1971706, 0.0159927, 0.0000088}, std::vector{5, 5}, std::vector{5, 4})})}, {47, SlaterTypeAtom( @@ -1914,21 +1914,21 @@ static const std::map k99l_anion{ 0.423437, 0.198185}, std::vector{1, 3, 1, 4, 2, 3, 3, 3, 2, 3, 2, 2, 2, 2, 1}, std::vector{ - 0.0261989, 0.0341466, -0.0150339, 0.0061338, -0.0009487, - -0.0316693, -0.0387649, 0.0175584, -0.0073302, 0.0011755, - -0.9632641, -0.3675893, 0.1598928, -0.0662984, 0.0103698, - 0.0405890, 0.0937391, -0.0338235, 0.0107782, -0.0011878, - -0.1172765, 0.3954179, -0.1334891, 0.0647595, -0.0122262, - 0.0481683, 0.4666085, -0.3497599, 0.1811337, -0.0317595, - 0.0194031, -0.2327256, 1.1679093, -0.1737942, -0.0084512, - 0.0013776, -0.0585706, 0.5149004, -0.9750295, 0.2089403, - -0.0283156, 0.4100650, -0.6401066, 0.0303302, 0.0268111, - -0.0025520, 0.0081263, -0.0758651, 0.2554751, 0.0304144, - 0.0036396, -0.0117235, 0.1234893, 0.8568292, -0.2088598, - -0.0000997, 0.0003247, -0.0062150, 0.3758082, -0.2142774, - -0.0000040, 0.0000101, 0.0000887, 0.0005078, 0.4388684, - 0.0000039, -0.0000101, -0.0000639, -0.0001938, 0.4449586, - -0.0000022, 0.0000057, 0.0000335, 0.0000867, 0.2404329}, + 0.0261989, -0.0316693, -0.9632641, 0.0405890, -0.1172765, + 0.0481683, 0.0194031, 0.0013776, -0.0283156, -0.0025520, + 0.0036396, -0.0000997, -0.0000040, 0.0000039, -0.0000022, + 0.0341466, -0.0387649, -0.3675893, 0.0937391, 0.3954179, + 0.4666085, -0.2327256, -0.0585706, 0.4100650, 0.0081263, + -0.0117235, 0.0003247, 0.0000101, -0.0000101, 0.0000057, + -0.0150339, 0.0175584, 0.1598928, -0.0338235, -0.1334891, + -0.3497599, 1.1679093, 0.5149004, -0.6401066, -0.0758651, + 0.1234893, -0.0062150, 0.0000887, -0.0000639, 0.0000335, + 0.0061338, -0.0073302, -0.0662984, 0.0107782, 0.0647595, + 0.1811337, -0.1737942, -0.9750295, 0.0303302, 0.2554751, + 0.8568292, 0.3758082, 0.0005078, -0.0001938, 0.0000867, + -0.0009487, 0.0011755, 0.0103698, -0.0011878, -0.0122262, + -0.0317595, -0.0084512, 0.2089403, 0.0268111, 0.0304144, + -0.2088598, -0.2142774, 0.4388684, 0.4449586, 0.2404329}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1938,13 +1938,13 @@ static const std::map k99l_anion{ 3.285426, 2.874497, 1.568455, 0.198185}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2, 2}, std::vector{ - -0.0132066, 0.0077084, -0.0038137, -0.0211610, 0.0125691, - -0.0062385, 0.2417236, -0.1197779, 0.0555796, 0.3009280, - -0.1308100, 0.0562085, 0.3745840, -0.2602839, 0.1388556, - 0.1937223, -0.0460055, -0.0692409, -0.0035221, 0.7784882, - -0.3086829, 0.0022412, 0.3450066, -0.6779652, 0.0010867, - -0.0182846, -0.4945313, -0.0015705, 0.0295942, 1.8641590, - -0.0000259, 0.0000310, 0.0315468, 0.0000008, -0.0000034, + -0.0132066, -0.0211610, 0.2417236, 0.3009280, 0.3745840, + 0.1937223, -0.0035221, 0.0022412, 0.0010867, -0.0015705, + -0.0000259, 0.0000008, 0.0077084, 0.0125691, -0.1197779, + -0.1308100, -0.2602839, -0.0460055, 0.7784882, 0.3450066, + -0.0182846, 0.0295942, 0.0000310, -0.0000034, -0.0038137, + -0.0062385, 0.0555796, 0.0562085, 0.1388556, -0.0692409, + -0.3086829, -0.6779652, -0.4945313, 1.8641590, 0.0315468, 0.0001466}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( @@ -1954,11 +1954,11 @@ static const std::map k99l_anion{ 2.279635, 1.433397, 0.878640, 0.198185}, std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0010660, -0.0004589, 0.0049044, -0.0021654, -0.0189552, - 0.0140526, 0.1824962, -0.0739593, 0.6487021, -0.2340320, - 0.1739498, -0.1946674, 0.0797947, 0.1536644, 0.0018546, - 0.4946313, -0.0001029, 0.4322613, 0.0000504, 0.1799179, - -0.0000127, 0.0135599, 0.0000007, 0.0000354}, + 0.0010660, 0.0049044, -0.0189552, 0.1824962, 0.6487021, + 0.1739498, 0.0797947, 0.0018546, -0.0001029, 0.0000504, + -0.0000127, 0.0000007, -0.0004589, -0.0021654, 0.0140526, + -0.0739593, -0.2340320, -0.1946674, 0.1536644, 0.4946313, + 0.4322613, 0.1799179, 0.0135599, 0.0000354}, std::vector{5, 5}, std::vector{5, 5})})}, {48, SlaterTypeAtom(48, std::vector{})}, {49, @@ -1982,21 +1982,21 @@ static const std::map k99l_anion{ 0.206907}, std::vector{1, 3, 1, 3, 3, 2, 2, 3, 3, 3, 2, 2, 2, 2, 1}, std::vector{ - -0.0136331, -0.0137526, -0.0070897, 0.0033862, -0.0009792, - 0.0201676, 0.0186650, 0.0099868, -0.0048606, 0.0014548, - 0.9432129, 0.3270770, 0.1457824, -0.0632856, 0.0165804, - -0.1274000, -0.2783703, -0.1021796, 0.0335642, -0.0058906, - -0.0768179, -0.5293806, -0.3449057, 0.1803808, -0.0522405, - 0.2443424, -0.0425397, 0.0281979, 0.0075567, -0.0085042, - 0.0091827, -0.2375412, -0.3404917, 0.0695759, 0.0041360, - -0.0027588, 0.0431033, 0.9149678, -0.1568576, 0.0020087, - 0.0018663, -0.0351150, 0.2893303, -0.9937052, 0.3736605, - 0.0010504, -0.0268889, -0.1928670, 0.3577930, 0.0539584, - -0.0015629, 0.0391641, 0.2975982, 0.9446220, -0.3724439, - 0.0001430, -0.0031227, -0.0276010, 0.1809834, -0.4171006, - -0.0000063, 0.0000755, 0.0011649, -0.0022642, 0.8159567, - 0.0000029, -0.0000278, -0.0005256, 0.0012266, 0.3900812, - -0.0000006, 0.0000043, 0.0000970, -0.0002209, 0.0065491}, + -0.0136331, 0.0201676, 0.9432129, -0.1274000, -0.0768179, + 0.2443424, 0.0091827, -0.0027588, 0.0018663, 0.0010504, + -0.0015629, 0.0001430, -0.0000063, 0.0000029, -0.0000006, + -0.0137526, 0.0186650, 0.3270770, -0.2783703, -0.5293806, + -0.0425397, -0.2375412, 0.0431033, -0.0351150, -0.0268889, + 0.0391641, -0.0031227, 0.0000755, -0.0000278, 0.0000043, + -0.0070897, 0.0099868, 0.1457824, -0.1021796, -0.3449057, + 0.0281979, -0.3404917, 0.9149678, 0.2893303, -0.1928670, + 0.2975982, -0.0276010, 0.0011649, -0.0005256, 0.0000970, + 0.0033862, -0.0048606, -0.0632856, 0.0335642, 0.1803808, + 0.0075567, 0.0695759, -0.1568576, -0.9937052, 0.3577930, + 0.9446220, 0.1809834, -0.0022642, 0.0012266, -0.0002209, + -0.0009792, 0.0014548, 0.0165804, -0.0058906, -0.0522405, + -0.0085042, 0.0041360, 0.0020087, 0.3736605, 0.0539584, + -0.3724439, -0.4171006, 0.8159567, 0.3900812, 0.0065491}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2007,17 +2007,17 @@ static const std::map k99l_anion{ 0.345918, 0.206907}, std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2, 2}, std::vector{ - 0.0152730, 0.0281523, -0.0193177, 0.0034570, 0.0184303, - 0.0329492, -0.0224288, 0.0040055, 0.1062307, 0.1554702, - -0.1052887, 0.0188183, -0.9457889, -0.6259674, 0.3178870, - -0.0533416, -0.2172463, -0.1034032, -0.0060455, 0.0041435, - -0.0023621, 0.7790752, -0.3014483, 0.0465130, -0.0013043, - 0.3166823, -0.6886549, 0.1377247, -0.0026943, -0.0937828, - 0.0725038, 0.0425998, 0.0037452, 0.1438543, 1.1050416, - -0.2226286, -0.0000888, -0.0089575, 0.2402464, -0.1571558, - -0.0000184, 0.0003006, 0.0017357, 0.1844677, 0.0000175, - -0.0001943, -0.0000395, 0.5613938, -0.0000093, 0.0000845, - 0.0000661, 0.3513951, 0.0000031, -0.0000263, -0.0000098, + 0.0152730, 0.0184303, 0.1062307, -0.9457889, -0.2172463, + -0.0023621, -0.0013043, -0.0026943, 0.0037452, -0.0000888, + -0.0000184, 0.0000175, -0.0000093, 0.0000031, 0.0281523, + 0.0329492, 0.1554702, -0.6259674, -0.1034032, 0.7790752, + 0.3166823, -0.0937828, 0.1438543, -0.0089575, 0.0003006, + -0.0001943, 0.0000845, -0.0000263, -0.0193177, -0.0224288, + -0.1052887, 0.3178870, -0.0060455, -0.3014483, -0.6886549, + 0.0725038, 1.1050416, 0.2402464, 0.0017357, -0.0000395, + 0.0000661, -0.0000098, 0.0034570, 0.0040055, 0.0188183, + -0.0533416, 0.0041435, 0.0465130, 0.1377247, 0.0425998, + -0.2226286, -0.1571558, 0.1844677, 0.5613938, 0.3513951, 0.0282851}, std::vector{3, 3, 3, 2}, std::vector{3, 3, 3, 0}), SlaterTypeAtomicShell( @@ -2027,11 +2027,11 @@ static const std::map k99l_anion{ 2.726803, 1.795842, 0.878993, 0.206907}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0007767, -0.0003690, 0.0039130, -0.0019110, -0.0926586, - 0.0680920, 0.2426822, -0.1347461, 0.5017912, -0.1106508, - 0.3388667, -0.3419774, 0.0614034, 0.1446935, 0.0022610, - 0.4883661, -0.0002587, 0.4795704, 0.0000707, 0.1361193, - -0.0000133, 0.0027374, 0.0000009, 0.0000421}, + 0.0007767, 0.0039130, -0.0926586, 0.2426822, 0.5017912, + 0.3388667, 0.0614034, 0.0022610, -0.0002587, 0.0000707, + -0.0000133, 0.0000009, -0.0003690, -0.0019110, 0.0680920, + -0.1347461, -0.1106508, -0.3419774, 0.1446935, 0.4883661, + 0.4795704, 0.1361193, 0.0027374, 0.0000421}, std::vector{5, 5}, std::vector{5, 5})})}, {50, SlaterTypeAtom( @@ -2051,21 +2051,21 @@ static const std::map k99l_anion{ 1.301440, 0.827032, 0.348192}, std::vector{1, 3, 1, 3, 3, 2, 2, 3, 3, 3, 2, 2, 2, 2, 1}, std::vector{ - -0.0138183, -0.0132508, -0.0068447, 0.0033716, -0.0010673, - 0.0198562, 0.0175628, 0.0094001, -0.0047286, 0.0015475, - 0.9410948, 0.3254143, 0.1455764, -0.0641719, 0.0182540, - -0.1279953, -0.2638608, -0.0986014, 0.0317580, -0.0057559, - -0.0749505, -0.5191222, -0.3136082, 0.1690211, -0.0541201, - 0.2451754, 0.0125773, 0.0779480, -0.0128240, -0.0043821, - 0.0097245, -0.3041022, -0.4121925, 0.1143258, -0.0086787, - -0.0023458, 0.0293897, 0.8990223, -0.0910092, -0.0217629, - 0.0017831, -0.0262384, 0.2807362, -1.0320301, 0.4226436, - 0.0009141, -0.0176844, -0.2110214, 0.5271259, 0.0160398, - -0.0013809, 0.0263304, 0.3343813, 0.7176434, -0.2702319, - 0.0001422, -0.0024133, -0.0364427, 0.2118723, -0.5787906, - -0.0000059, 0.0000485, 0.0015625, -0.0032956, 0.7888065, - 0.0000029, -0.0000167, -0.0007899, 0.0021796, 0.4667013, - -0.0000008, 0.0000031, 0.0002104, -0.0005747, 0.0108722}, + -0.0138183, 0.0198562, 0.9410948, -0.1279953, -0.0749505, + 0.2451754, 0.0097245, -0.0023458, 0.0017831, 0.0009141, + -0.0013809, 0.0001422, -0.0000059, 0.0000029, -0.0000008, + -0.0132508, 0.0175628, 0.3254143, -0.2638608, -0.5191222, + 0.0125773, -0.3041022, 0.0293897, -0.0262384, -0.0176844, + 0.0263304, -0.0024133, 0.0000485, -0.0000167, 0.0000031, + -0.0068447, 0.0094001, 0.1455764, -0.0986014, -0.3136082, + 0.0779480, -0.4121925, 0.8990223, 0.2807362, -0.2110214, + 0.3343813, -0.0364427, 0.0015625, -0.0007899, 0.0002104, + 0.0033716, -0.0047286, -0.0641719, 0.0317580, 0.1690211, + -0.0128240, 0.1143258, -0.0910092, -1.0320301, 0.5271259, + 0.7176434, 0.2118723, -0.0032956, 0.0021796, -0.0005747, + -0.0010673, 0.0015475, 0.0182540, -0.0057559, -0.0541201, + -0.0043821, -0.0086787, -0.0217629, 0.4226436, 0.0160398, + -0.2702319, -0.5787906, 0.7888065, 0.4667013, 0.0108722}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2076,17 +2076,17 @@ static const std::map k99l_anion{ 0.565190, 0.348192}, std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2, 2}, std::vector{ - 0.0158245, 0.0274683, -0.0191676, 0.0044471, 0.0183766, - 0.0309618, -0.0214240, 0.0049585, 0.1048576, 0.1465037, - -0.1009453, 0.0233928, -0.9423005, -0.6138386, 0.3153120, - -0.0680307, -0.2202437, -0.1130942, -0.0001419, 0.0045469, - -0.0016597, 0.7732700, -0.2781282, 0.0530937, -0.0022566, - 0.3093412, -0.7070862, 0.1847434, -0.0043002, -0.1387519, - 0.1650614, 0.0459218, 0.0058319, 0.2084323, 1.1062552, - -0.2893138, -0.0001775, -0.0168521, 0.1389558, -0.2777657, - -0.0000665, 0.0022398, -0.0039361, 0.0281210, 0.0000615, - -0.0008740, 0.0027254, 0.6083342, -0.0000261, 0.0002544, - -0.0007383, 0.4959805, 0.0000073, -0.0000603, 0.0001407, + 0.0158245, 0.0183766, 0.1048576, -0.9423005, -0.2202437, + -0.0016597, -0.0022566, -0.0043002, 0.0058319, -0.0001775, + -0.0000665, 0.0000615, -0.0000261, 0.0000073, 0.0274683, + 0.0309618, 0.1465037, -0.6138386, -0.1130942, 0.7732700, + 0.3093412, -0.1387519, 0.2084323, -0.0168521, 0.0022398, + -0.0008740, 0.0002544, -0.0000603, -0.0191676, -0.0214240, + -0.1009453, 0.3153120, -0.0001419, -0.2781282, -0.7070862, + 0.1650614, 1.1062552, 0.1389558, -0.0039361, 0.0027254, + -0.0007383, 0.0001407, 0.0044471, 0.0049585, 0.0233928, + -0.0680307, 0.0045469, 0.0530937, 0.1847434, 0.0459218, + -0.2893138, -0.2777657, 0.0281210, 0.6083342, 0.4959805, 0.0416434}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 0}), SlaterTypeAtomicShell( @@ -2096,11 +2096,11 @@ static const std::map k99l_anion{ 2.914349, 1.946943, 1.009402, 0.348192}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0006748, -0.0003516, 0.0034267, -0.0018448, -0.0229624, - 0.0255010, 0.1790588, -0.0983034, 0.5136533, -0.1023303, - 0.2881761, -0.3928070, 0.0922255, 0.1654587, 0.0034229, - 0.5107462, -0.0006622, 0.4847946, 0.0001708, 0.1134103, - -0.0000326, 0.0030447, 0.0000041, 0.0000335}, + 0.0006748, 0.0034267, -0.0229624, 0.1790588, 0.5136533, + 0.2881761, 0.0922255, 0.0034229, -0.0006622, 0.0001708, + -0.0000326, 0.0000041, -0.0003516, -0.0018448, 0.0255010, + -0.0983034, -0.1023303, -0.3928070, 0.1654587, 0.5107462, + 0.4847946, 0.1134103, 0.0030447, 0.0000335}, std::vector{5, 5}, std::vector{5, 5})})}, {51, SlaterTypeAtom( @@ -2120,21 +2120,21 @@ static const std::map k99l_anion{ 1.426771, 0.923016, 0.380412}, std::vector{1, 3, 1, 3, 3, 2, 2, 3, 3, 3, 2, 2, 2, 2, 1}, std::vector{ - -0.0141928, -0.0131150, -0.0067904, 0.0034078, -0.0011473, - 0.0199444, 0.0171203, 0.0091802, -0.0047097, 0.0016323, - 0.9397293, 0.3247224, 0.1458471, -0.0651759, 0.0198790, - -0.1306681, -0.2613933, -0.0987088, 0.0320631, -0.0065341, - -0.0764538, -0.5284025, -0.3150808, 0.1721080, -0.0588917, - 0.2502062, 0.0203516, 0.0839064, -0.0157034, -0.0034135, - 0.0106821, -0.3073575, -0.4307024, 0.1309100, -0.0141908, - -0.0037390, 0.0451257, 0.8336697, 0.1256863, -0.1177532, - 0.0030187, -0.0392193, 0.3368850, -1.1840399, 0.5239394, - 0.0012667, -0.0195442, -0.2495807, 0.7808821, -0.0559575, - -0.0019415, 0.0298046, 0.4083330, 0.3228149, -0.0485069, - 0.0002286, -0.0033016, -0.0543641, 0.2950699, -0.8008331, - -0.0000047, 0.0000268, 0.0016560, -0.0034688, 0.8565773, - 0.0000018, -0.0000027, -0.0007845, 0.0024001, 0.4478187, - -0.0000004, -0.0000013, 0.0001823, -0.0005461, 0.0095344}, + -0.0141928, 0.0199444, 0.9397293, -0.1306681, -0.0764538, + 0.2502062, 0.0106821, -0.0037390, 0.0030187, 0.0012667, + -0.0019415, 0.0002286, -0.0000047, 0.0000018, -0.0000004, + -0.0131150, 0.0171203, 0.3247224, -0.2613933, -0.5284025, + 0.0203516, -0.3073575, 0.0451257, -0.0392193, -0.0195442, + 0.0298046, -0.0033016, 0.0000268, -0.0000027, -0.0000013, + -0.0067904, 0.0091802, 0.1458471, -0.0987088, -0.3150808, + 0.0839064, -0.4307024, 0.8336697, 0.3368850, -0.2495807, + 0.4083330, -0.0543641, 0.0016560, -0.0007845, 0.0001823, + 0.0034078, -0.0047097, -0.0651759, 0.0320631, 0.1721080, + -0.0157034, 0.1309100, 0.1256863, -1.1840399, 0.7808821, + 0.3228149, 0.2950699, -0.0034688, 0.0024001, -0.0005461, + -0.0011473, 0.0016323, 0.0198790, -0.0065341, -0.0588917, + -0.0034135, -0.0141908, -0.1177532, 0.5239394, -0.0559575, + -0.0485069, -0.8008331, 0.8565773, 0.4478187, 0.0095344}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2145,17 +2145,17 @@ static const std::map k99l_anion{ 0.607960, 0.380412}, std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2, 2}, std::vector{ - 0.0152445, 0.0261096, -0.0188258, 0.0050029, 0.0177389, - 0.0295452, -0.0211213, 0.0056006, 0.1013657, 0.1398144, - -0.0994919, 0.0264012, -0.9372823, -0.6061088, 0.3189534, - -0.0783335, -0.2210263, -0.1206951, 0.0059632, 0.0042643, - -0.0005558, 0.7299127, -0.1863522, 0.0335532, -0.0034130, - 0.3275341, -0.7442138, 0.2248847, -0.0052029, -0.1989825, - 0.4156953, 0.0048074, 0.0072537, 0.3077075, 0.7229491, - -0.1874018, -0.0004024, -0.0324281, 0.2244747, -0.3902175, - -0.0000713, 0.0022473, -0.0010878, 0.1076938, 0.0000724, - -0.0011699, 0.0025321, 0.6266632, -0.0000300, 0.0003343, - -0.0003806, 0.4263521, 0.0000083, -0.0000806, 0.0001414, + 0.0152445, 0.0177389, 0.1013657, -0.9372823, -0.2210263, + -0.0005558, -0.0034130, -0.0052029, 0.0072537, -0.0004024, + -0.0000713, 0.0000724, -0.0000300, 0.0000083, 0.0261096, + 0.0295452, 0.1398144, -0.6061088, -0.1206951, 0.7299127, + 0.3275341, -0.1989825, 0.3077075, -0.0324281, 0.0022473, + -0.0011699, 0.0003343, -0.0000806, -0.0188258, -0.0211213, + -0.0994919, 0.3189534, 0.0059632, -0.1863522, -0.7442138, + 0.4156953, 0.7229491, 0.2244747, -0.0010878, 0.0025321, + -0.0003806, 0.0001414, 0.0050029, 0.0056006, 0.0264012, + -0.0783335, 0.0042643, 0.0335532, 0.2248847, 0.0048074, + -0.1874018, -0.3902175, 0.1076938, 0.6266632, 0.4263521, 0.0338499}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 1}), SlaterTypeAtomicShell( @@ -2165,11 +2165,11 @@ static const std::map k99l_anion{ 3.010951, 1.978292, 1.023030, 0.380412}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0006751, -0.0003863, 0.0035203, -0.0020750, -0.0240347, - 0.0241934, 0.1709648, -0.0946237, 0.5229215, -0.1144670, - 0.2932485, -0.4164377, 0.0860199, 0.1919972, 0.0027357, - 0.5592006, -0.0005220, 0.4649712, 0.0000965, 0.0739717, - -0.0000228, 0.0014905, 0.0000030, 0.0001087}, + 0.0006751, 0.0035203, -0.0240347, 0.1709648, 0.5229215, + 0.2932485, 0.0860199, 0.0027357, -0.0005220, 0.0000965, + -0.0000228, 0.0000030, -0.0003863, -0.0020750, 0.0241934, + -0.0946237, -0.1144670, -0.4164377, 0.1919972, 0.5592006, + 0.4649712, 0.0739717, 0.0014905, 0.0001087}, std::vector{5, 5}, std::vector{5, 5})})}, {52, SlaterTypeAtom( @@ -2189,21 +2189,21 @@ static const std::map k99l_anion{ 1.543469, 1.014789, 0.439220}, std::vector{1, 3, 1, 3, 3, 2, 2, 3, 3, 3, 2, 2, 2, 2, 1}, std::vector{ - -0.0143932, -0.0130455, -0.0067416, 0.0033951, -0.0012193, - 0.0199657, 0.0168675, 0.0090121, -0.0046249, 0.0017158, - 0.9392786, 0.3246354, 0.1463100, -0.0661231, 0.0212964, - -0.1323231, -0.2635481, -0.1010178, 0.0342491, -0.0072532, - -0.0782091, -0.5381882, -0.3224378, 0.1775261, -0.0647529, - 0.2537162, 0.0167374, 0.0817764, -0.0157055, -0.0046540, - 0.0113479, -0.2978286, -0.4403559, 0.1459397, -0.0151956, - -0.0058402, 0.0749923, 0.7030322, 0.4593905, -0.2893801, - 0.0047792, -0.0640411, 0.4583352, -1.4349070, 0.6897869, - 0.0014140, -0.0224189, -0.3030897, 1.0804712, -0.1251484, - -0.0023001, 0.0361803, 0.5285607, -0.2525433, 0.3129503, - 0.0003876, -0.0057986, -0.0986951, 0.4958316, -1.1398850, - -0.0000054, 0.0000280, 0.0020354, -0.0043522, 0.8986827, - 0.0000022, -0.0000018, -0.0009962, 0.0032828, 0.4421499, - -0.0000005, -0.0000020, 0.0002393, -0.0007839, 0.0094548}, + -0.0143932, 0.0199657, 0.9392786, -0.1323231, -0.0782091, + 0.2537162, 0.0113479, -0.0058402, 0.0047792, 0.0014140, + -0.0023001, 0.0003876, -0.0000054, 0.0000022, -0.0000005, + -0.0130455, 0.0168675, 0.3246354, -0.2635481, -0.5381882, + 0.0167374, -0.2978286, 0.0749923, -0.0640411, -0.0224189, + 0.0361803, -0.0057986, 0.0000280, -0.0000018, -0.0000020, + -0.0067416, 0.0090121, 0.1463100, -0.1010178, -0.3224378, + 0.0817764, -0.4403559, 0.7030322, 0.4583352, -0.3030897, + 0.5285607, -0.0986951, 0.0020354, -0.0009962, 0.0002393, + 0.0033951, -0.0046249, -0.0661231, 0.0342491, 0.1775261, + -0.0157055, 0.1459397, 0.4593905, -1.4349070, 1.0804712, + -0.2525433, 0.4958316, -0.0043522, 0.0032828, -0.0007839, + -0.0012193, 0.0017158, 0.0212964, -0.0072532, -0.0647529, + -0.0046540, -0.0151956, -0.2893801, 0.6897869, -0.1251484, + 0.3129503, -1.1398850, 0.8986827, 0.4421499, 0.0094548}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2214,17 +2214,17 @@ static const std::map k99l_anion{ 0.704625, 0.439220}, std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2, 2}, std::vector{ - 0.0151440, 0.0250414, -0.0185982, 0.0055130, 0.0176003, - 0.0283638, -0.0208815, 0.0061761, 0.0998026, 0.1341043, - -0.0983022, 0.0290949, -0.9343140, -0.5997170, 0.3235037, - -0.0879742, -0.2228118, -0.1289629, 0.0130857, 0.0035556, - 0.0022257, 0.6631113, -0.0273966, -0.0162770, -0.0063711, - 0.3622625, -0.8355113, 0.2836807, -0.0073765, -0.2807217, - 0.6827556, -0.0520832, 0.0106251, 0.4584277, 0.2943408, - -0.0174648, -0.0010261, -0.0746964, 0.3298143, -0.5822654, - -0.0001030, 0.0043449, -0.0022837, 0.0694874, 0.0000940, - -0.0015193, 0.0038092, 0.6741054, -0.0000374, 0.0003748, - -0.0000868, 0.4590286, 0.0000102, -0.0000883, 0.0001732, + 0.0151440, 0.0176003, 0.0998026, -0.9343140, -0.2228118, + 0.0022257, -0.0063711, -0.0073765, 0.0106251, -0.0010261, + -0.0001030, 0.0000940, -0.0000374, 0.0000102, 0.0250414, + 0.0283638, 0.1341043, -0.5997170, -0.1289629, 0.6631113, + 0.3622625, -0.2807217, 0.4584277, -0.0746964, 0.0043449, + -0.0015193, 0.0003748, -0.0000883, -0.0185982, -0.0208815, + -0.0983022, 0.3235037, 0.0130857, -0.0273966, -0.8355113, + 0.6827556, 0.2943408, 0.3298143, -0.0022837, 0.0038092, + -0.0000868, 0.0001732, 0.0055130, 0.0061761, 0.0290949, + -0.0879742, 0.0035556, -0.0162770, 0.2836807, -0.0520832, + -0.0174648, -0.5822654, 0.0694874, 0.6741054, 0.4590286, 0.0362080}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 2}), SlaterTypeAtomicShell( @@ -2234,11 +2234,11 @@ static const std::map k99l_anion{ 3.085856, 1.975996, 1.029740, 0.439220}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0007250, -0.0004218, 0.0035918, -0.0021485, -0.0485453, - 0.0429167, 0.1881888, -0.1128511, 0.5306449, -0.1185071, - 0.2876293, -0.4534113, 0.0895323, 0.2208888, 0.0030475, - 0.6263285, -0.0008033, 0.4220345, 0.0001623, 0.0456469, - -0.0000402, 0.0008071, 0.0000073, 0.0001145}, + 0.0007250, 0.0035918, -0.0485453, 0.1881888, 0.5306449, + 0.2876293, 0.0895323, 0.0030475, -0.0008033, 0.0001623, + -0.0000402, 0.0000073, -0.0004218, -0.0021485, 0.0429167, + -0.1128511, -0.1185071, -0.4534113, 0.2208888, 0.6263285, + 0.4220345, 0.0456469, 0.0008071, 0.0001145}, std::vector{5, 5}, std::vector{5, 5})})}, {53, SlaterTypeAtom( @@ -2258,21 +2258,21 @@ static const std::map k99l_anion{ 1.664154, 1.112226, 0.508250}, std::vector{1, 3, 1, 3, 3, 2, 2, 3, 4, 3, 2, 2, 2, 2, 1}, std::vector{ - -0.0155173, -0.0137756, -0.0071152, 0.0036292, -0.0013745, - 0.0204136, 0.0169859, 0.0090567, -0.0047029, 0.0018428, - 0.9399270, 0.3257493, 0.1474089, -0.0674541, 0.0227067, - -0.1302187, -0.2566192, -0.0988619, 0.0334948, -0.0068857, - -0.0754311, -0.5308314, -0.3127303, 0.1756113, -0.0680776, - 0.2498953, 0.0284192, 0.0939526, -0.0209970, -0.0045298, - 0.0106324, -0.3235624, -0.4704189, 0.1733543, -0.0220064, - -0.0023242, 0.0330144, 1.0417484, -0.5273469, 0.1975418, - 0.0013565, -0.0221871, 0.0968833, -0.3864838, 0.1998568, - 0.0010172, -0.0221393, -0.3641140, 1.3693752, -0.2099566, - -0.0018215, 0.0387951, 0.6962698, -0.9461459, 0.8604314, - 0.0004409, -0.0087909, -0.1795455, 0.8238781, -1.6350660, - -0.0000053, 0.0000158, 0.0024659, -0.0050630, 0.9152105, - 0.0000025, 0.0000052, -0.0012446, 0.0041826, 0.4586327, - -0.0000006, -0.0000043, 0.0003127, -0.0010541, 0.0106418}, + -0.0155173, 0.0204136, 0.9399270, -0.1302187, -0.0754311, + 0.2498953, 0.0106324, -0.0023242, 0.0013565, 0.0010172, + -0.0018215, 0.0004409, -0.0000053, 0.0000025, -0.0000006, + -0.0137756, 0.0169859, 0.3257493, -0.2566192, -0.5308314, + 0.0284192, -0.3235624, 0.0330144, -0.0221871, -0.0221393, + 0.0387951, -0.0087909, 0.0000158, 0.0000052, -0.0000043, + -0.0071152, 0.0090567, 0.1474089, -0.0988619, -0.3127303, + 0.0939526, -0.4704189, 1.0417484, 0.0968833, -0.3641140, + 0.6962698, -0.1795455, 0.0024659, -0.0012446, 0.0003127, + 0.0036292, -0.0047029, -0.0674541, 0.0334948, 0.1756113, + -0.0209970, 0.1733543, -0.5273469, -0.3864838, 1.3693752, + -0.9461459, 0.8238781, -0.0050630, 0.0041826, -0.0010541, + -0.0013745, 0.0018428, 0.0227067, -0.0068857, -0.0680776, + -0.0045298, -0.0220064, 0.1975418, 0.1998568, -0.2099566, + 0.8604314, -1.6350660, 0.9152105, 0.4586327, 0.0106418}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2283,17 +2283,17 @@ static const std::map k99l_anion{ 0.792179, 0.508250}, std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2, 2}, std::vector{ - 0.0152038, 0.0240919, -0.0185268, 0.0059575, 0.0176077, - 0.0272491, -0.0207655, 0.0066626, 0.0987903, 0.1287775, - -0.0977567, 0.0313864, -0.9311461, -0.5933682, 0.3294933, - -0.0965045, -0.2257140, -0.1375959, 0.0204090, 0.0025838, - 0.0079736, 0.5140604, 0.3046644, -0.1395201, -0.0120916, - 0.4803682, -1.0946434, 0.4044950, -0.0090579, -0.3568584, - 0.9550797, -0.1209106, 0.0139820, 0.6411659, -0.2633789, - 0.2882797, -0.0022583, -0.1545951, 0.5543373, -0.8634674, - -0.0001386, 0.0057791, -0.0024413, 0.0656231, 0.0001258, - -0.0018849, 0.0036966, 0.7009569, -0.0000501, 0.0004812, - -0.0007063, 0.4626981, 0.0000139, -0.0001093, 0.0001654, + 0.0152038, 0.0176077, 0.0987903, -0.9311461, -0.2257140, + 0.0079736, -0.0120916, -0.0090579, 0.0139820, -0.0022583, + -0.0001386, 0.0001258, -0.0000501, 0.0000139, 0.0240919, + 0.0272491, 0.1287775, -0.5933682, -0.1375959, 0.5140604, + 0.4803682, -0.3568584, 0.6411659, -0.1545951, 0.0057791, + -0.0018849, 0.0004812, -0.0001093, -0.0185268, -0.0207655, + -0.0977567, 0.3294933, 0.0204090, 0.3046644, -1.0946434, + 0.9550797, -0.2633789, 0.5543373, -0.0024413, 0.0036966, + -0.0007063, 0.0001654, 0.0059575, 0.0066626, 0.0313864, + -0.0965045, 0.0025838, -0.1395201, 0.4044950, -0.1209106, + 0.2882797, -0.8634674, 0.0656231, 0.7009569, 0.4626981, 0.0345341}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 3}), SlaterTypeAtomicShell( @@ -2303,9 +2303,9 @@ static const std::map k99l_anion{ 3.214866, 1.994610, 0.998746, 0.508250}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0007950, -0.0005190, 0.0037971, -0.0025554, -0.0329864, - 0.0317327, 0.1667721, -0.1009594, 0.5247984, -0.1126362, - 0.2793710, -0.4702185, 0.1079769, 0.2106314, 0.0029290, - 0.6741838, -0.0007920, 0.3930051, 0.0001308, 0.0339939, - -0.0000396, 0.0001353, 0.0000103, 0.0001844}, + 0.0007950, 0.0037971, -0.0329864, 0.1667721, 0.5247984, + 0.2793710, 0.1079769, 0.0029290, -0.0007920, 0.0001308, + -0.0000396, 0.0000103, -0.0005190, -0.0025554, 0.0317327, + -0.1009594, -0.1126362, -0.4702185, 0.2106314, 0.6741838, + 0.3930051, 0.0339939, 0.0001353, 0.0001844}, std::vector{5, 5}, std::vector{5, 5})})}}; diff --git a/include/integratorxx/atomic_densities/k99l_cation.hpp b/include/integratorxx/atomic_densities/k99l_cation.hpp index 3a11adb..f94b5ef 100644 --- a/include/integratorxx/atomic_densities/k99l_cation.hpp +++ b/include/integratorxx/atomic_densities/k99l_cation.hpp @@ -36,11 +36,11 @@ static const std::map k99l_cation{ std::vector{12.893979, 7.512987, 5.403531, 4.422860, 3.117200, 1.552788, 1.181205, 1.154250}, std::vector{1, 2, 1, 2, 1, 2, 2, 1}, - std::vector{ - -0.0022254, 0.0005419, -0.0118931, 0.0019158, 0.3875011, - -0.0349763, 0.1991663, 0.0066219, 0.4717797, -0.1099453, - 0.0094101, 0.2390992, 0.0045259, 1.1745744, -0.0194427, - -0.4630159}, + std::vector{-0.0022254, -0.0118931, 0.3875011, + 0.1991663, 0.4717797, 0.0094101, 0.0045259, + -0.0194427, 0.0005419, 0.0019158, + -0.0349763, 0.0066219, -0.1099453, + 0.2390992, 1.1745744, -0.4630159}, std::vector{1, 1}, std::vector{1, 0})})}, {5, SlaterTypeAtom( @@ -57,11 +57,11 @@ static const std::map k99l_cation{ std::vector{19.552542, 7.836769, 6.239598, 4.180846, 2.454754, 1.925902, 1.356578, 1.321986}, std::vector{1, 1, 2, 1, 1, 2, 1, 2}, - std::vector{-0.0005259, 0.0001235, 0.2163033, - 0.0068743, 0.1451222, 0.0322259, 0.6724596, - -0.1893342, -0.0030166, -0.9720114, - 0.0040794, -0.4406588, -0.0061783, - 1.8229831, 0.0009129, 0.3672927}, + std::vector{ + -0.0005259, 0.2163033, 0.1451222, 0.6724596, -0.0030166, + 0.0040794, -0.0061783, 0.0009129, 0.0001235, 0.0068743, + 0.0322259, -0.1893342, -0.9720114, -0.4406588, 1.8229831, + 0.3672927}, std::vector{1, 1}, std::vector{1, 1})})}, {6, SlaterTypeAtom( @@ -78,11 +78,11 @@ static const std::map k99l_cation{ std::vector{22.454541, 9.614463, 7.721450, 5.166228, 3.178746, 2.397569, 1.425365, 1.345184}, std::vector{1, 1, 2, 1, 1, 2, 1, 2}, - std::vector{-0.0005984, 0.0001428, 0.1852569, - 0.0086694, 0.1243627, 0.0286310, 0.7131840, - -0.1798031, 0.0023454, -0.7995511, - 0.0009096, -0.3147955, -0.0001368, - 1.8811429, 0.0000628, -0.0340893}, + std::vector{ + -0.0005984, 0.1852569, 0.1243627, 0.7131840, 0.0023454, + 0.0009096, -0.0001368, 0.0000628, 0.0001428, 0.0086694, + 0.0286310, -0.1798031, -0.7995511, -0.3147955, 1.8811429, + -0.0340893}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, @@ -109,9 +109,9 @@ static const std::map k99l_cation{ 3.876285, 2.839197, 1.638966, 1.490012}, std::vector{1, 1, 2, 1, 1, 2, 1, 2}, std::vector{ - 0.0007202, 0.0001677, -0.1576811, 0.0095678, -0.1069596, - 0.0254290, -0.7483314, -0.1746595, -0.0093307, -0.7005232, - -0.0006600, -0.2212778, -0.0005458, 1.6794828, 0.0000317, + 0.0007202, -0.1576811, -0.1069596, -0.7483314, -0.0093307, + -0.0006600, -0.0005458, 0.0000317, 0.0001677, 0.0095678, + 0.0254290, -0.1746595, -0.7005232, -0.2212778, 1.6794828, -0.0122038}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( @@ -138,9 +138,9 @@ static const std::map k99l_cation{ 4.615700, 3.338585, 1.841282, 1.629055}, std::vector{1, 1, 2, 1, 1, 2, 1, 2}, std::vector{ - 0.0007370, 0.0001693, -0.1450721, 0.0095572, -0.0998973, - 0.0226110, -0.7613866, -0.1669339, -0.0144516, -0.6315700, - -0.0009627, -0.1518039, -0.0006986, 1.5407668, 0.0000368, + 0.0007370, -0.1450721, -0.0998973, -0.7613866, -0.0144516, + -0.0009627, -0.0006986, 0.0000368, 0.0001693, 0.0095572, + 0.0226110, -0.1669339, -0.6315700, -0.1518039, 1.5407668, -0.0064379}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( @@ -167,9 +167,9 @@ static const std::map k99l_cation{ 5.356575, 3.896304, 2.053128, 1.699484}, std::vector{1, 1, 2, 1, 1, 2, 1, 2}, std::vector{ - 0.0006932, 0.0001575, -0.1374212, 0.0099251, -0.0955170, - 0.0209848, -0.7683816, -0.1610834, -0.0182997, -0.5929072, - -0.0011950, -0.0993401, -0.0008885, 1.4467923, 0.0000325, + 0.0006932, -0.1374212, -0.0955170, -0.7683816, -0.0182997, + -0.0011950, -0.0008885, 0.0000325, 0.0001575, 0.0099251, + 0.0209848, -0.1610834, -0.5929072, -0.0993401, 1.4467923, -0.0009581}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( @@ -198,11 +198,11 @@ static const std::map k99l_cation{ 1.792539}, std::vector{1, 1, 2, 1, 1, 2, 1, 2}, std::vector{ - 0.0006517, 0.0001338, - -0.1300724, 0.0145852, -0.0911229, - 0.0240362, -0.7765145, -0.1814771, -0.0210099, -0.5609139, - -0.0012269, -0.0606112, - -0.0010239, 1.3920991, 0.0000318, 0.0016472}, + 0.0006517, -0.1300724, -0.0911229, -0.7765145, -0.0210099, + -0.0012269, + -0.0010239, 0.0000318, 0.0001338, 0.0145852, + 0.0240362, -0.1814771, -0.5609139, -0.0606112, 1.3920991, + 0.0016472}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, @@ -232,9 +232,9 @@ static const std::map k99l_cation{ 1.895886}, std::vector{1, 1, 2, 1, 1, 2, 1, 2}, std::vector{ - -0.0006231, 0.0001173, 0.1289430, 0.0176200, 0.0914534, - 0.0257231, 0.7763334, -0.1956336, 0.0215878, -0.5325836, - 0.0015130, -0.0307722, 0.0011207, 1.3468561, -0.0000302, + -0.0006231, 0.1289430, 0.0914534, 0.7763334, 0.0215878, + 0.0015130, 0.0011207, -0.0000302, 0.0001173, 0.0176200, + 0.0257231, -0.1956336, -0.5325836, -0.0307722, 1.3468561, 0.0026824}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( @@ -266,12 +266,12 @@ static const std::map k99l_cation{ 1.040615}, std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, std::vector{ - 0.0006381, 0.0002759, -0.0000503, -0.3590905, 0.0587311, - -0.0150626, -0.1990386, 0.0551448, -0.0140141, -0.4741561, - -0.4445466, 0.1003790, -0.0023402, 0.3903349, -0.1201024, - 0.0004358, -0.5219190, 0.0686226, -0.0006306, 1.2277256, - -0.3378383, 0.0001132, 0.0138485, 0.4161351, 0.0000004, - 0.0023073, 0.5688742, -0.0002397, -0.0420458, 0.1486247}, + 0.0006381, -0.3590905, -0.1990386, -0.4741561, -0.0023402, + 0.0004358, -0.0006306, 0.0001132, 0.0000004, -0.0002397, + 0.0002759, 0.0587311, 0.0551448, -0.4445466, 0.3903349, + -0.5219190, 1.2277256, 0.0138485, 0.0023073, -0.0420458, + -0.0000503, -0.0150626, -0.0140141, 0.1003790, -0.1201024, + 0.0686226, -0.3378383, 0.4161351, 0.5688742, 0.1486247}, std::vector{1, 1, 1}, std::vector{1, 1, 0}), SlaterTypeAtomicShell( 1, @@ -300,12 +300,12 @@ static const std::map k99l_cation{ 1.142189}, std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, std::vector{ - 0.0006361, 0.0002728, -0.0000820, -0.3440437, 0.0623928, - -0.0144223, -0.1939113, 0.0565499, -0.0131978, -0.4935399, - -0.4610859, 0.1017995, -0.0014659, 0.3297871, -0.1589242, - 0.0011555, -0.2665428, -0.0810561, -0.0016352, 1.0191844, - -0.2726152, 0.0002794, -0.0014236, 0.4002417, 0.0000213, - -0.0001947, 0.4901999, -0.0006048, 0.0034832, 0.3115090}, + 0.0006361, -0.3440437, -0.1939113, -0.4935399, -0.0014659, + 0.0011555, -0.0016352, 0.0002794, 0.0000213, -0.0006048, + 0.0002728, 0.0623928, 0.0565499, -0.4610859, 0.3297871, + -0.2665428, 1.0191844, -0.0014236, -0.0001947, 0.0034832, + -0.0000820, -0.0144223, -0.0131978, 0.1017995, -0.1589242, + -0.0810561, -0.2726152, 0.4002417, 0.4901999, 0.3115090}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -334,12 +334,12 @@ static const std::map k99l_cation{ 1.082471}, std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, std::vector{ - 0.0005962, 0.0002624, -0.0000838, -0.3353354, 0.0664880, - -0.0181474, -0.1880051, 0.0578910, -0.0158254, -0.5071434, - -0.4740273, 0.1180100, -0.0013365, 0.2908872, -0.1834909, - 0.0010953, -0.2408478, -0.1359697, -0.0017617, 1.0346409, - -0.2417828, 0.0001144, 0.0002153, 0.3547082, 0.0001330, - -0.0006158, 0.4507824, -0.0003908, 0.0018110, 0.3954924}, + 0.0005962, -0.3353354, -0.1880051, -0.5071434, -0.0013365, + 0.0010953, -0.0017617, 0.0001144, 0.0001330, -0.0003908, + 0.0002624, 0.0664880, 0.0578910, -0.4740273, 0.2908872, + -0.2408478, 1.0346409, 0.0002153, -0.0006158, 0.0018110, + -0.0000838, -0.0181474, -0.0158254, 0.1180100, -0.1834909, + -0.1359697, -0.2417828, 0.3547082, 0.4507824, 0.3954924}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -348,10 +348,10 @@ static const std::map k99l_cation{ 1.153748, 1.082471}, std::vector{2, 2, 4, 2, 3, 4, 2, 3, 2, 3}, std::vector{ - -0.0001124, 0.0000270, 0.0032217, -0.0007130, -0.0078257, - 0.0008398, 0.4324713, -0.0841347, 0.3549870, -0.0194416, - 0.0874609, 0.0102279, 0.2180429, -0.2820027, 0.0069988, - -0.0634605, 0.0009503, 1.0631962, -0.0000526, 0.0867202}, + -0.0001124, 0.0032217, -0.0078257, 0.4324713, 0.3549870, + 0.0874609, 0.2180429, 0.0069988, 0.0009503, -0.0000526, + 0.0000270, -0.0007130, 0.0008398, -0.0841347, -0.0194416, + 0.0102279, -0.2820027, -0.0634605, 1.0631962, 0.0867202}, std::vector{3, 1}, std::vector{3, 0})})}, {15, SlaterTypeAtom( @@ -372,12 +372,12 @@ static const std::map k99l_cation{ 1.199982}, std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, std::vector{ - 0.0005190, 0.0002508, -0.0000802, -0.3479806, 0.0683033, - -0.0208860, -0.1896623, 0.0571658, -0.0174677, -0.4929711, - -0.4834348, 0.1297079, -0.0003575, 0.1955318, -0.1758223, - 0.0018506, -0.3117828, -0.1453819, -0.0031639, 1.1968955, - -0.2789016, 0.0000879, 0.0009384, 0.3554042, 0.0001357, - 0.0001069, 0.4396081, -0.0003388, 0.0001748, 0.4217097}, + 0.0005190, -0.3479806, -0.1896623, -0.4929711, -0.0003575, + 0.0018506, -0.0031639, 0.0000879, 0.0001357, -0.0003388, + 0.0002508, 0.0683033, 0.0571658, -0.4834348, 0.1955318, + -0.3117828, 1.1968955, 0.0009384, 0.0001069, 0.0001748, + -0.0000802, -0.0208860, -0.0174677, 0.1297079, -0.1758223, + -0.1453819, -0.2789016, 0.3554042, 0.4396081, 0.4217097}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -386,10 +386,10 @@ static const std::map k99l_cation{ 1.329479, 1.199982}, std::vector{2, 2, 4, 2, 3, 4, 2, 3, 2, 3}, std::vector{ - -0.0001255, 0.0000334, 0.0023625, -0.0005530, -0.0035419, - -0.0002165, 0.4401183, -0.1031732, 0.4444320, -0.0742596, - 0.1254342, -0.0141574, 0.0937758, -0.2588732, 0.0010757, - 0.0144892, 0.0012343, 1.0531228, -0.0000704, 0.0780512}, + -0.0001255, 0.0023625, -0.0035419, 0.4401183, 0.4444320, + 0.1254342, 0.0937758, 0.0010757, 0.0012343, -0.0000704, + 0.0000334, -0.0005530, -0.0002165, -0.1031732, -0.0742596, + -0.0141574, -0.2588732, 0.0144892, 1.0531228, 0.0780512}, std::vector{3, 2}, std::vector{3, 0})})}, {16, SlaterTypeAtom( @@ -410,12 +410,12 @@ static const std::map k99l_cation{ 1.312850}, std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, std::vector{ - 0.0004707, 0.0002372, -0.0000763, -0.3419043, 0.0734009, - -0.0244890, -0.1831483, 0.0589310, -0.0196349, -0.5044034, - -0.4954328, 0.1418930, -0.0004144, 0.1178072, -0.2216397, - 0.0017211, -0.3302621, -0.2198062, -0.0030945, 1.2894052, - -0.1805025, 0.0000437, 0.0015659, 0.3695179, 0.0000568, - -0.0005140, 0.4332872, -0.0001231, 0.0016437, 0.4167349}, + 0.0004707, -0.3419043, -0.1831483, -0.5044034, -0.0004144, + 0.0017211, -0.0030945, 0.0000437, 0.0000568, -0.0001231, + 0.0002372, 0.0734009, 0.0589310, -0.4954328, 0.1178072, + -0.3302621, 1.2894052, 0.0015659, -0.0005140, 0.0016437, + -0.0000763, -0.0244890, -0.0196349, 0.1418930, -0.2216397, + -0.2198062, -0.1805025, 0.3695179, 0.4332872, 0.4167349}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -424,10 +424,10 @@ static const std::map k99l_cation{ 1.457182, 1.312850}, std::vector{2, 2, 4, 2, 3, 4, 2, 3, 2, 3}, std::vector{ - 0.0001197, 0.0000274, -0.0022504, -0.0004842, 0.0036841, - -0.0010597, -0.4329361, -0.1158339, -0.4385415, -0.1060264, - -0.1217259, -0.0459839, -0.1066655, -0.1760189, -0.0002544, - 0.1048132, -0.0009481, 0.9709810, 0.0001319, 0.0517472}, + 0.0001197, -0.0022504, 0.0036841, -0.4329361, -0.4385415, + -0.1217259, -0.1066655, -0.0002544, -0.0009481, 0.0001319, + 0.0000274, -0.0004842, -0.0010597, -0.1158339, -0.1060264, + -0.0459839, -0.1760189, 0.1048132, 0.9709810, 0.0517472}, std::vector{3, 3}, std::vector{3, 0})})}, {17, SlaterTypeAtom( @@ -448,12 +448,12 @@ static const std::map k99l_cation{ 1.370245}, std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, std::vector{ - -0.0004405, 0.0002289, -0.0000737, 0.3379044, 0.0754831, - -0.0286536, 0.1795108, 0.0588621, -0.0222061, 0.5115036, - -0.5022667, 0.1580000, -0.0010683, -0.0012269, -0.2024156, - -0.0030354, -0.4153756, -0.2135670, 0.0055606, 1.4861077, - -0.1863398, -0.0000324, 0.0023314, 0.3954535, -0.0000404, - 0.0001914, 0.4715283, 0.0000592, 0.0004336, 0.3353559}, + -0.0004405, 0.3379044, 0.1795108, 0.5115036, -0.0010683, + -0.0030354, 0.0055606, -0.0000324, -0.0000404, 0.0000592, + 0.0002289, 0.0754831, 0.0588621, -0.5022667, -0.0012269, + -0.4153756, 1.4861077, 0.0023314, 0.0001914, 0.0004336, + -0.0000737, -0.0286536, -0.0222061, 0.1580000, -0.2024156, + -0.2135670, -0.1863398, 0.3954535, 0.4715283, 0.3353559}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -462,10 +462,10 @@ static const std::map k99l_cation{ 1.576178, 1.370245}, std::vector{2, 2, 4, 2, 3, 4, 2, 3, 2, 3}, std::vector{ - -0.0001465, 0.0000382, 0.0016952, -0.0003804, -0.0014493, - -0.0013191, 0.4251351, -0.1241108, 0.4582471, -0.1394890, - 0.1222902, -0.0678899, 0.0910895, -0.1175171, 0.0004342, - 0.1327532, 0.0016382, 0.9389690, -0.0000453, 0.0567225}, + -0.0001465, 0.0016952, -0.0014493, 0.4251351, 0.4582471, + 0.1222902, 0.0910895, 0.0004342, 0.0016382, -0.0000453, + 0.0000382, -0.0003804, -0.0013191, -0.1241108, -0.1394890, + -0.0678899, -0.1175171, 0.1327532, 0.9389690, 0.0567225}, std::vector{3, 3}, std::vector{3, 1})})}, {18, SlaterTypeAtom( @@ -486,12 +486,12 @@ static const std::map k99l_cation{ 1.445917}, std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, std::vector{ - -0.0004309, 0.0002188, -0.0000809, 0.3263347, 0.0763964, - -0.0310652, 0.1744946, 0.0585132, -0.0235645, 0.5275146, - -0.5064536, 0.1691384, -0.0052807, -0.1675905, -0.2090023, - -0.0069316, -0.5349609, -0.2310399, 0.0129751, 1.7604617, - -0.1489902, -0.0000541, 0.0029013, 0.4387668, -0.0000237, - 0.0004803, 0.4888735, 0.0000293, 0.0001777, 0.2636181}, + -0.0004309, 0.3263347, 0.1744946, 0.5275146, -0.0052807, + -0.0069316, 0.0129751, -0.0000541, -0.0000237, 0.0000293, + 0.0002188, 0.0763964, 0.0585132, -0.5064536, -0.1675905, + -0.5349609, 1.7604617, 0.0029013, 0.0004803, 0.0001777, + -0.0000809, -0.0310652, -0.0235645, 0.1691384, -0.2090023, + -0.2310399, -0.1489902, 0.4387668, 0.4888735, 0.2636181}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -500,10 +500,10 @@ static const std::map k99l_cation{ 1.665758, 1.445917}, std::vector{2, 2, 4, 2, 3, 4, 2, 3, 2, 3}, std::vector{ - -0.0001504, 0.0000384, 0.0014071, -0.0002968, -0.0001129, - -0.0018472, 0.4226293, -0.1404732, 0.4876776, -0.1982277, - 0.1304970, -0.1157987, 0.0563709, 0.0246171, 0.0002690, - 0.1924433, 0.0021016, 0.8625749, -0.0000024, 0.0427211}, + -0.0001504, 0.0014071, -0.0001129, 0.4226293, 0.4876776, + 0.1304970, 0.0563709, 0.0002690, 0.0021016, -0.0000024, + 0.0000384, -0.0002968, -0.0018472, -0.1404732, -0.1982277, + -0.1157987, 0.0246171, 0.1924433, 0.8625749, 0.0427211}, std::vector{3, 3}, std::vector{3, 2})})}, {19, SlaterTypeAtom( @@ -524,12 +524,12 @@ static const std::map k99l_cation{ 1.530063}, std::vector{3, 1, 2, 1, 2, 3, 2, 3, 3, 1}, std::vector{ - 0.0004340, 0.0002126, -0.0000714, -0.3115065, 0.0734156, - -0.0325158, -0.1697595, 0.0558916, -0.0246131, -0.5470770, - -0.5038839, 0.1771697, 0.0313619, -0.5408956, -0.3627896, - 0.0298369, -0.7710328, -0.3912260, -0.0592319, 2.3470171, - 0.1571758, 0.0001862, 0.0038665, 0.4708517, -0.0001790, - 0.0000851, 0.4800659, 0.0002412, 0.0007546, 0.2315453}, + 0.0004340, -0.3115065, -0.1697595, -0.5470770, 0.0313619, + 0.0298369, -0.0592319, 0.0001862, -0.0001790, 0.0002412, + 0.0002126, 0.0734156, 0.0558916, -0.5038839, -0.5408956, + -0.7710328, 2.3470171, 0.0038665, 0.0000851, 0.0007546, + -0.0000714, -0.0325158, -0.0246131, 0.1771697, -0.3627896, + -0.3912260, 0.1571758, 0.4708517, 0.4800659, 0.2315453}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -538,10 +538,10 @@ static const std::map k99l_cation{ 1.789225, 1.530063}, std::vector{2, 2, 4, 2, 3, 4, 2, 3, 2, 3}, std::vector{ - -0.0001615, 0.0000385, 0.0011888, -0.0002331, 0.0005381, - -0.0020344, 0.4155590, -0.1455431, 0.4909839, -0.2190036, - 0.1268360, -0.1304272, 0.0614818, 0.0688736, 0.0002853, - 0.2169543, 0.0003745, 0.8336104, -0.0000547, 0.0395011}, + -0.0001615, 0.0011888, 0.0005381, 0.4155590, 0.4909839, + 0.1268360, 0.0614818, 0.0002853, 0.0003745, -0.0000547, + 0.0000385, -0.0002331, -0.0020344, -0.1455431, -0.2190036, + -0.1304272, 0.0688736, 0.2169543, 0.8336104, 0.0395011}, std::vector{3, 3}, std::vector{3, 3})})}, {20, SlaterTypeAtom( @@ -563,16 +563,16 @@ static const std::map k99l_cation{ 0.912488}, std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 3}, std::vector{ - 0.0013507, -0.0001507, -0.0000629, 0.0000289, -0.0146473, - -0.0024068, 0.0025099, -0.0009068, 0.7237433, -0.4466923, - 0.1515407, -0.0415726, 0.3277337, -0.3582898, 0.1278590, - -0.0357141, 0.0053740, -0.5918091, 0.1789414, -0.0450552, - -0.0007797, 0.1025515, -0.1922459, 0.0669014, 0.0034271, - 1.7559194, -0.5872343, 0.1571400, 0.0000430, 0.0104057, - 0.4276799, -0.1569863, -0.0001103, -0.0021200, 0.6756945, - -0.1788498, 0.0000488, 0.0011472, 0.0693289, -0.1578010, - -0.0000239, -0.0003739, -0.0012364, 0.7445941, 0.0000161, - 0.0002265, 0.0015668, 0.3800610}, + 0.0013507, -0.0146473, 0.7237433, 0.3277337, 0.0053740, + -0.0007797, 0.0034271, 0.0000430, -0.0001103, 0.0000488, + -0.0000239, 0.0000161, -0.0001507, -0.0024068, -0.4466923, + -0.3582898, -0.5918091, 0.1025515, 1.7559194, 0.0104057, + -0.0021200, 0.0011472, -0.0003739, 0.0002265, -0.0000629, + 0.0025099, 0.1515407, 0.1278590, 0.1789414, -0.1922459, + -0.5872343, 0.4276799, 0.6756945, 0.0693289, -0.0012364, + 0.0015668, 0.0000289, -0.0009068, -0.0415726, -0.0357141, + -0.0450552, 0.0669014, 0.1571400, -0.1569863, -0.1788498, + -0.1578010, 0.7445941, 0.3800610}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), SlaterTypeAtomicShell( 1, @@ -581,10 +581,10 @@ static const std::map k99l_cation{ 1.893422, 0.912488}, std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, std::vector{ - 0.0005156, -0.0001618, -0.0031550, 0.0007140, -0.0039888, - -0.0005556, 0.4447597, -0.1741201, 0.5172994, -0.2906277, - 0.1166037, -0.1787580, 0.0227334, 0.2856854, -0.0000313, - 0.3851140, 0.0000942, 0.6061761, -0.0000143, 0.0013617}, + 0.0005156, -0.0031550, -0.0039888, 0.4447597, 0.5172994, + 0.1166037, 0.0227334, -0.0000313, 0.0000942, -0.0000143, + -0.0001618, 0.0007140, -0.0005556, -0.1741201, -0.2906277, + -0.1787580, 0.2856854, 0.3851140, 0.6061761, 0.0013617}, std::vector{3, 3}, std::vector{3, 3})})}, {21, SlaterTypeAtom( @@ -606,16 +606,16 @@ static const std::map k99l_cation{ 0.947921}, std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 3}, std::vector{ - 0.0013744, -0.0001741, -0.0000600, 0.0000311, -0.0141542, - -0.0020292, 0.0024021, -0.0009679, 0.7213858, -0.4525443, - 0.1558072, -0.0423202, 0.3295350, -0.3593745, 0.1302830, - -0.0362668, 0.0057999, -0.6049503, 0.1839606, -0.0444049, - -0.0007828, 0.0963132, -0.2004106, 0.0714847, 0.0032755, - 1.7752813, -0.5992239, 0.1571996, 0.0000419, 0.0109895, - 0.4130271, -0.1547434, -0.0001187, -0.0025258, 0.6397958, - -0.1612000, 0.0000513, 0.0013380, 0.1253641, -0.1637958, - -0.0000155, -0.0001981, 0.0001155, 0.7368654, 0.0000100, - 0.0001471, 0.0004046, 0.3750104}, + 0.0013744, -0.0141542, 0.7213858, 0.3295350, 0.0057999, + -0.0007828, 0.0032755, 0.0000419, -0.0001187, 0.0000513, + -0.0000155, 0.0000100, -0.0001741, -0.0020292, -0.4525443, + -0.3593745, -0.6049503, 0.0963132, 1.7752813, 0.0109895, + -0.0025258, 0.0013380, -0.0001981, 0.0001471, -0.0000600, + 0.0024021, 0.1558072, 0.1302830, 0.1839606, -0.2004106, + -0.5992239, 0.4130271, 0.6397958, 0.1253641, 0.0001155, + 0.0004046, 0.0000311, -0.0009679, -0.0423202, -0.0362668, + -0.0444049, 0.0714847, 0.1571996, -0.1547434, -0.1612000, + -0.1637958, 0.7368654, 0.3750104}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), SlaterTypeAtomicShell( 1, @@ -624,10 +624,10 @@ static const std::map k99l_cation{ 2.023922, 0.947921}, std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, std::vector{ - 0.0004909, -0.0001680, -0.0027070, 0.0006194, -0.0026896, - -0.0008905, 0.4335757, -0.1752494, 0.5194725, -0.2972561, - 0.1222477, -0.1824344, 0.0240491, 0.3005787, -0.0001993, - 0.4172178, 0.0002814, 0.5652231, -0.0000107, 0.0011792}, + 0.0004909, -0.0027070, -0.0026896, 0.4335757, 0.5194725, + 0.1222477, 0.0240491, -0.0001993, 0.0002814, -0.0000107, + -0.0001680, 0.0006194, -0.0008905, -0.1752494, -0.2972561, + -0.1824344, 0.3005787, 0.4172178, 0.5652231, 0.0011792}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -658,16 +658,16 @@ static const std::map k99l_cation{ 0.975361}, std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 3}, std::vector{ - 0.0014110, -0.0001994, -0.0000514, 0.0000297, -0.0140914, - -0.0017324, 0.0022513, -0.0009193, 0.7236904, -0.4683748, - 0.1638083, -0.0439876, 0.3272178, -0.3687321, 0.1355344, - -0.0373086, 0.0045472, -0.6343711, 0.1978280, -0.0472941, - -0.0009743, 0.0972926, -0.2125113, 0.0755472, 0.0039199, - 1.8198863, -0.6250466, 0.1620248, 0.0001146, 0.0120534, - 0.3486921, -0.1312893, -0.0001735, -0.0021755, 0.6278751, - -0.1650577, 0.0000670, 0.0012404, 0.2129895, -0.1690146, - -0.0000154, -0.0000666, 0.0011519, 0.7445441, 0.0000097, - 0.0001168, -0.0001114, 0.3553040}, + 0.0014110, -0.0140914, 0.7236904, 0.3272178, 0.0045472, + -0.0009743, 0.0039199, 0.0001146, -0.0001735, 0.0000670, + -0.0000154, 0.0000097, -0.0001994, -0.0017324, -0.4683748, + -0.3687321, -0.6343711, 0.0972926, 1.8198863, 0.0120534, + -0.0021755, 0.0012404, -0.0000666, 0.0001168, -0.0000514, + 0.0022513, 0.1638083, 0.1355344, 0.1978280, -0.2125113, + -0.6250466, 0.3486921, 0.6278751, 0.2129895, 0.0011519, + -0.0001114, 0.0000297, -0.0009193, -0.0439876, -0.0373086, + -0.0472941, 0.0755472, 0.1620248, -0.1312893, -0.1650577, + -0.1690146, 0.7445441, 0.3553040}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), SlaterTypeAtomicShell( 1, @@ -676,10 +676,10 @@ static const std::map k99l_cation{ 2.151940, 0.975361}, std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, std::vector{ - 0.0005183, -0.0001725, -0.0022986, 0.0005191, -0.0013068, - -0.0011567, 0.4181733, -0.1696369, 0.5233268, -0.2896069, - 0.1337181, -0.1758470, 0.0237843, 0.2981797, -0.0011755, - 0.4174306, 0.0007040, 0.5448154, -0.0000190, 0.0010979}, + 0.0005183, -0.0022986, -0.0013068, 0.4181733, 0.5233268, + 0.1337181, 0.0237843, -0.0011755, 0.0007040, -0.0000190, + -0.0001725, 0.0005191, -0.0011567, -0.1696369, -0.2896069, + -0.1758470, 0.2981797, 0.4174306, 0.5448154, 0.0010979}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -710,13 +710,13 @@ static const std::map k99l_cation{ 1.080967}, std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, std::vector{ - 0.0005695, -0.0001650, 0.0000027, -0.0068804, -0.0001257, - 0.0011416, 0.6843775, -0.3433807, 0.1266037, 0.3303080, - -0.2134003, 0.0828371, 0.0466678, -0.2540462, 0.0915173, - 0.0015275, 0.3954915, -0.1413273, -0.0024708, 0.7753106, - -0.2984144, -0.0002154, 0.2743448, -0.2858991, -0.0000188, - 0.0092108, 0.3189353, -0.0000356, 0.0007623, 0.6438019, - 0.0000022, 0.0004552, 0.2557449, -0.0000004, -0.0000003, + 0.0005695, -0.0068804, 0.6843775, 0.3303080, 0.0466678, + 0.0015275, -0.0024708, -0.0002154, -0.0000188, -0.0000356, + 0.0000022, -0.0000004, -0.0001650, -0.0001257, -0.3433807, + -0.2134003, -0.2540462, 0.3954915, 0.7753106, 0.2743448, + 0.0092108, 0.0007623, 0.0004552, -0.0000003, 0.0000027, + 0.0011416, 0.1266037, 0.0828371, 0.0915173, -0.1413273, + -0.2984144, -0.2858991, 0.3189353, 0.6438019, 0.2557449, 0.0007283}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( @@ -727,10 +727,10 @@ static const std::map k99l_cation{ 1.080967}, std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, std::vector{ - 0.0005444, -0.0002166, -0.0021447, 0.0005476, -0.0009795, - -0.0011096, 0.4196007, -0.1723165, 0.5239693, -0.2966805, - 0.1298068, -0.1777800, 0.0234317, 0.3206809, -0.0010367, - 0.3885839, 0.0009180, 0.5646447, -0.0000061, 0.0010931}, + 0.0005444, -0.0021447, -0.0009795, 0.4196007, 0.5239693, + 0.1298068, 0.0234317, -0.0010367, 0.0009180, -0.0000061, + -0.0002166, 0.0005476, -0.0011096, -0.1723165, -0.2966805, + -0.1777800, 0.3206809, 0.3885839, 0.5646447, 0.0010931}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -763,13 +763,13 @@ static const std::map k99l_cation{ 1.139500}, std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, std::vector{ - 0.0006238, -0.0001700, -0.0000104, -0.0069634, -0.0002247, - 0.0013557, 0.6845380, -0.3660586, 0.1339027, 0.3368015, - -0.2370729, 0.0920055, 0.0432390, -0.2957423, 0.1004640, - 0.0022752, 0.4017948, -0.1571419, -0.0059438, 0.8608776, - -0.3200947, -0.0003459, 0.2579397, -0.2812644, 0.0000153, - 0.0084314, 0.3299124, -0.0000489, 0.0011197, 0.6466228, - 0.0000064, 0.0003768, 0.2503798, -0.0000007, 0.0000051, + 0.0006238, -0.0069634, 0.6845380, 0.3368015, 0.0432390, + 0.0022752, -0.0059438, -0.0003459, 0.0000153, -0.0000489, + 0.0000064, -0.0000007, -0.0001700, -0.0002247, -0.3660586, + -0.2370729, -0.2957423, 0.4017948, 0.8608776, 0.2579397, + 0.0084314, 0.0011197, 0.0003768, 0.0000051, -0.0000104, + 0.0013557, 0.1339027, 0.0920055, 0.1004640, -0.1571419, + -0.3200947, -0.2812644, 0.3299124, 0.6466228, 0.2503798, 0.0007242}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( @@ -780,10 +780,10 @@ static const std::map k99l_cation{ 1.139500}, std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, std::vector{ - 0.0005164, -0.0002040, -0.0019458, 0.0004928, -0.0006679, - -0.0011245, 0.4174336, -0.1759278, 0.5234438, -0.3061616, - 0.1287976, -0.1829794, 0.0253353, 0.3313764, -0.0007669, - 0.3975906, 0.0009423, 0.5594122, -0.0000036, 0.0011658}, + 0.0005164, -0.0019458, -0.0006679, 0.4174336, 0.5234438, + 0.1287976, 0.0253353, -0.0007669, 0.0009423, -0.0000036, + -0.0002040, 0.0004928, -0.0011245, -0.1759278, -0.3061616, + -0.1829794, 0.3313764, 0.3975906, 0.5594122, 0.0011658}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -816,16 +816,16 @@ static const std::map k99l_cation{ 1.043421}, std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, std::vector{ - 0.0018335, -0.0004037, -0.0000380, 0.0000195, -0.0146756, - -0.0000230, 0.0019222, -0.0005682, 0.7238474, -0.4795200, - 0.1643789, -0.0427564, 0.3279908, -0.3728588, 0.1360824, - -0.0357546, -0.0002503, -0.6488545, 0.1792920, -0.0437066, - -0.0024215, 0.0444345, -0.2122333, 0.0634878, 0.0079989, - 1.8836813, -0.6070855, 0.1520821, 0.0000186, 0.0086000, - 0.5146860, -0.2050341, -0.0001188, -0.0014916, 0.6005767, - -0.2179228, 0.0000718, 0.0009599, 0.0691700, -0.2460118, - -0.0000285, -0.0003117, -0.0018892, -0.1991513, 0.0000098, - 0.0004775, 0.0028266, 1.4028190}, + 0.0018335, -0.0146756, 0.7238474, 0.3279908, -0.0002503, + -0.0024215, 0.0079989, 0.0000186, -0.0001188, 0.0000718, + -0.0000285, 0.0000098, -0.0004037, -0.0000230, -0.4795200, + -0.3728588, -0.6488545, 0.0444345, 1.8836813, 0.0086000, + -0.0014916, 0.0009599, -0.0003117, 0.0004775, -0.0000380, + 0.0019222, 0.1643789, 0.1360824, 0.1792920, -0.2122333, + -0.6070855, 0.5146860, 0.6005767, 0.0691700, -0.0018892, + 0.0028266, 0.0000195, -0.0005682, -0.0427564, -0.0357546, + -0.0437066, 0.0634878, 0.1520821, -0.2050341, -0.2179228, + -0.2460118, -0.1991513, 1.4028190}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), SlaterTypeAtomicShell( 1, @@ -834,10 +834,10 @@ static const std::map k99l_cation{ 2.443865, 1.043421}, std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, std::vector{ - 0.0004671, -0.0002825, -0.0015859, 0.0009352, 0.0069050, - 0.0069608, 0.4403519, -0.1885147, 0.5234102, -0.3353237, - 0.1084696, -0.1646224, 0.0121603, 0.4647168, -0.0004651, - 0.4223264, 0.0006119, 0.4095522, -0.0000042, 0.0007356}, + 0.0004671, -0.0015859, 0.0069050, 0.4403519, 0.5234102, + 0.1084696, 0.0121603, -0.0004651, 0.0006119, -0.0000042, + -0.0002825, 0.0009352, 0.0069608, -0.1885147, -0.3353237, + -0.1646224, 0.4647168, 0.4223264, 0.4095522, 0.0007356}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -868,16 +868,16 @@ static const std::map k99l_cation{ 1.058581}, std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, std::vector{ - 0.0016020, -0.0002968, -0.0000321, 0.0000187, -0.0130682, - -0.0007217, 0.0017648, -0.0005706, 0.7177788, -0.4819340, - 0.1713246, -0.0430477, 0.3321052, -0.3695623, 0.1382057, - -0.0352188, 0.0047755, -0.6659565, 0.2065023, -0.0483298, - -0.0011592, 0.0516262, -0.2102670, 0.0631520, 0.0040129, - 1.8901577, -0.6492464, 0.1570241, 0.0000309, 0.0096256, - 0.4600864, -0.1761478, -0.0001166, -0.0015131, 0.6195035, - -0.2063082, 0.0000647, 0.0010640, 0.1150377, -0.2131432, - -0.0000212, -0.0002515, -0.0018243, -0.1884242, 0.0000056, - 0.0003372, 0.0023805, 1.3333228}, + 0.0016020, -0.0130682, 0.7177788, 0.3321052, 0.0047755, + -0.0011592, 0.0040129, 0.0000309, -0.0001166, 0.0000647, + -0.0000212, 0.0000056, -0.0002968, -0.0007217, -0.4819340, + -0.3695623, -0.6659565, 0.0516262, 1.8901577, 0.0096256, + -0.0015131, 0.0010640, -0.0002515, 0.0003372, -0.0000321, + 0.0017648, 0.1713246, 0.1382057, 0.2065023, -0.2102670, + -0.6492464, 0.4600864, 0.6195035, 0.1150377, -0.0018243, + 0.0023805, 0.0000187, -0.0005706, -0.0430477, -0.0352188, + -0.0483298, 0.0631520, 0.1570241, -0.1761478, -0.2063082, + -0.2131432, -0.1884242, 1.3333228}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), SlaterTypeAtomicShell( 1, @@ -886,10 +886,10 @@ static const std::map k99l_cation{ 2.539719, 1.058581}, std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, std::vector{ - 0.0004594, -0.0002966, -0.0014223, 0.0009123, 0.0073434, - 0.0065632, 0.4456285, -0.1939462, 0.5227408, -0.3438206, - 0.1026310, -0.1641472, 0.0111735, 0.5093886, -0.0004553, - 0.4238623, 0.0006780, 0.3741202, -0.0000039, 0.0007074}, + 0.0004594, -0.0014223, 0.0073434, 0.4456285, 0.5227408, + 0.1026310, 0.0111735, -0.0004553, 0.0006780, -0.0000039, + -0.0002966, 0.0009123, 0.0065632, -0.1939462, -0.3438206, + -0.1641472, 0.5093886, 0.4238623, 0.3741202, 0.0007074}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -918,13 +918,13 @@ static const std::map k99l_cation{ 1.212142}, std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, std::vector{ - 0.0009036, -0.0002453, -0.0000038, -0.0083420, 0.0001878, - 0.0011829, 0.6899407, -0.3989003, 0.1451680, 0.3436444, - -0.2727763, 0.1053719, 0.0288215, -0.3529380, 0.1126571, - 0.0012758, 0.3721613, -0.1713230, -0.0038379, 1.0090924, - -0.3605983, -0.0000602, 0.2361916, -0.2735667, -0.0000705, - 0.0084847, 0.3589734, -0.0000050, 0.0011514, 0.6478970, - -0.0000058, 0.0003798, 0.2326551, 0.0000003, 0.0000067, + 0.0009036, -0.0083420, 0.6899407, 0.3436444, 0.0288215, + 0.0012758, -0.0038379, -0.0000602, -0.0000705, -0.0000050, + -0.0000058, 0.0000003, -0.0002453, 0.0001878, -0.3989003, + -0.2727763, -0.3529380, 0.3721613, 1.0090924, 0.2361916, + 0.0084847, 0.0011514, 0.0003798, 0.0000067, -0.0000038, + 0.0011829, 0.1451680, 0.1053719, 0.1126571, -0.1713230, + -0.3605983, -0.2735667, 0.3589734, 0.6478970, 0.2326551, 0.0009348}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( @@ -934,10 +934,10 @@ static const std::map k99l_cation{ 2.615652, 1.212142}, std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, std::vector{ - 0.0003689, -0.0002460, -0.0013412, 0.0008744, 0.0053602, - 0.0068328, 0.4426844, -0.1943389, 0.5234879, -0.3462100, - 0.1047917, -0.1684569, 0.0124798, 0.4961583, -0.0003313, - 0.4076930, 0.0008585, 0.4125209, 0.0000097, 0.0008242}, + 0.0003689, -0.0013412, 0.0053602, 0.4426844, 0.5234879, + 0.1047917, 0.0124798, -0.0003313, 0.0008585, 0.0000097, + -0.0002460, 0.0008744, 0.0068328, -0.1943389, -0.3462100, + -0.1684569, 0.4961583, 0.4076930, 0.4125209, 0.0008242}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -966,13 +966,13 @@ static const std::map k99l_cation{ 1.240388}, std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, std::vector{ - 0.0008182, -0.0002173, -0.0000318, -0.0075894, 0.0000112, - 0.0015597, 0.6894529, -0.4132680, 0.1471125, 0.3431853, - -0.2798549, 0.1070675, 0.0333722, -0.3904624, 0.1144908, - 0.0024364, 0.3717334, -0.1901565, -0.0082845, 1.0701416, - -0.3632219, -0.0002786, 0.2251446, -0.2590979, -0.0000068, - 0.0079933, 0.3690958, -0.0000304, 0.0012267, 0.6549290, - 0.0000019, 0.0003455, 0.2164717, -0.0000002, 0.0000072, + 0.0008182, -0.0075894, 0.6894529, 0.3431853, 0.0333722, + 0.0024364, -0.0082845, -0.0002786, -0.0000068, -0.0000304, + 0.0000019, -0.0000002, -0.0002173, 0.0000112, -0.4132680, + -0.2798549, -0.3904624, 0.3717334, 1.0701416, 0.2251446, + 0.0079933, 0.0012267, 0.0003455, 0.0000072, -0.0000318, + 0.0015597, 0.1471125, 0.1070675, 0.1144908, -0.1901565, + -0.3632219, -0.2590979, 0.3690958, 0.6549290, 0.2164717, 0.0006191}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( @@ -982,10 +982,10 @@ static const std::map k99l_cation{ 2.712694, 1.240388}, std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, std::vector{ - 0.0003800, -0.0002636, -0.0013907, 0.0009608, 0.0020599, - 0.0076670, 0.4329772, -0.1898102, 0.5281689, -0.3392048, - 0.1136502, -0.1642985, 0.0131123, 0.5236154, -0.0011108, - 0.3871782, 0.0011030, 0.3866437, 0.0000026, 0.0008289}, + 0.0003800, -0.0013907, 0.0020599, 0.4329772, 0.5281689, + 0.1136502, 0.0131123, -0.0011108, 0.0011030, 0.0000026, + -0.0002636, 0.0009608, 0.0076670, -0.1898102, -0.3392048, + -0.1642985, 0.5236154, 0.3871782, 0.3866437, 0.0008289}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -1014,13 +1014,13 @@ static const std::map k99l_cation{ 1.272903}, std::vector{2, 4, 1, 2, 2, 3, 1, 3, 3, 3, 3, 2}, std::vector{ - 0.0008468, -0.0002316, -0.0000355, -0.0077985, 0.0001291, - 0.0015642, 0.6943284, -0.4364068, 0.1537632, 0.3405675, - -0.2952454, 0.1119098, 0.0288044, -0.4217387, 0.1199788, - 0.0017302, 0.3763935, -0.2000861, -0.0064270, 1.1248907, - -0.3734866, -0.0001853, 0.2298157, -0.2541269, -0.0000383, - 0.0081142, 0.3839052, -0.0000152, 0.0011001, 0.6477049, - -0.0000018, 0.0003541, 0.2069560, 0.0000001, 0.0000065, + 0.0008468, -0.0077985, 0.6943284, 0.3405675, 0.0288044, + 0.0017302, -0.0064270, -0.0001853, -0.0000383, -0.0000152, + -0.0000018, 0.0000001, -0.0002316, 0.0001291, -0.4364068, + -0.2952454, -0.4217387, 0.3763935, 1.1248907, 0.2298157, + 0.0081142, 0.0011001, 0.0003541, 0.0000065, -0.0000355, + 0.0015642, 0.1537632, 0.1119098, 0.1199788, -0.2000861, + -0.3734866, -0.2541269, 0.3839052, 0.6477049, 0.2069560, 0.0006164}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( @@ -1030,10 +1030,10 @@ static const std::map k99l_cation{ 2.786438, 1.272903}, std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, std::vector{ - 0.0003173, -0.0002452, -0.0012173, 0.0009251, 0.0024285, - 0.0074957, 0.4356965, -0.1924747, 0.5270238, -0.3419074, - 0.1113997, -0.1616307, 0.0125458, 0.5693056, -0.0013115, - 0.3815658, 0.0011886, 0.3477180, -0.0000017, 0.0007246}, + 0.0003173, -0.0012173, 0.0024285, 0.4356965, 0.5270238, + 0.1113997, 0.0125458, -0.0013115, 0.0011886, -0.0000017, + -0.0002452, 0.0009251, 0.0074957, -0.1924747, -0.3419074, + -0.1616307, 0.5693056, 0.3815658, 0.3477180, 0.0007246}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -1063,16 +1063,16 @@ static const std::map k99l_cation{ 1.106078}, std::vector{2, 3, 3, 1, 3, 4, 3, 4, 2, 3, 4, 3}, std::vector{ - 0.0401607, -0.0124351, 0.0027616, -0.0005329, 0.0535646, - -0.0154241, 0.0031872, -0.0006583, 0.1053009, -0.0371941, - 0.0091482, -0.0016591, 0.8376894, -0.2586573, 0.0975879, - -0.0225353, 0.0075995, 0.3422737, -0.1653311, 0.0393528, - -0.0004764, 0.3342921, -0.1370100, 0.0321109, 0.0002294, - 0.4271521, -0.4714750, 0.1235116, 0.0000747, -0.0064731, - -0.2009711, 0.0386465, -0.0001551, 0.0153186, 1.4344400, - -0.4044626, -0.0000087, 0.0002046, 0.0019475, 0.5663940, - -0.0000072, 0.0001739, 0.0004520, -0.1282232, 0.0000133, - -0.0003214, -0.0009017, 0.6238430}, + 0.0401607, 0.0535646, 0.1053009, 0.8376894, 0.0075995, + -0.0004764, 0.0002294, 0.0000747, -0.0001551, -0.0000087, + -0.0000072, 0.0000133, -0.0124351, -0.0154241, -0.0371941, + -0.2586573, 0.3422737, 0.3342921, 0.4271521, -0.0064731, + 0.0153186, 0.0002046, 0.0001739, -0.0003214, 0.0027616, + 0.0031872, 0.0091482, 0.0975879, -0.1653311, -0.1370100, + -0.4714750, -0.2009711, 1.4344400, 0.0019475, 0.0004520, + -0.0009017, -0.0005329, -0.0006583, -0.0016591, -0.0225353, + 0.0393528, 0.0321109, 0.1235116, 0.0386465, -0.4044626, + 0.5663940, -0.1282232, 0.6238430}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), SlaterTypeAtomicShell( 1, @@ -1081,10 +1081,10 @@ static const std::map k99l_cation{ 2.907812, 1.106078}, std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, std::vector{ - 0.0003053, -0.0002517, -0.0011084, 0.0009351, 0.0025926, - 0.0075534, 0.4395912, -0.1973864, 0.5272539, -0.3500021, - 0.1073302, -0.1608848, 0.0110555, 0.6182304, -0.0009628, - 0.4012290, 0.0009560, 0.2856661, -0.0000058, 0.0005108}, + 0.0003053, -0.0011084, 0.0025926, 0.4395912, 0.5272539, + 0.1073302, 0.0110555, -0.0009628, 0.0009560, -0.0000058, + -0.0002517, 0.0009351, 0.0075534, -0.1973864, -0.3500021, + -0.1608848, 0.6182304, 0.4012290, 0.2856661, 0.0005108}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -1114,16 +1114,16 @@ static const std::map k99l_cation{ 1.173091}, std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, std::vector{ - 0.0361110, -0.0111878, 0.0042686, -0.0011289, 0.0483131, - -0.0141601, 0.0052733, -0.0014544, 0.0974941, -0.0328174, - 0.0137263, -0.0034416, 0.8504654, -0.2635809, 0.1005355, - -0.0249656, 0.0088048, 0.1509324, -0.0673400, 0.0158204, - 0.0007574, -0.6084540, 0.2053214, -0.0496686, -0.0009580, - 1.4978661, -0.7155045, 0.1795366, -0.0000809, 0.0117727, - 0.5315133, -0.1798279, 0.0000167, -0.0014358, 0.6138889, - -0.2078280, -0.0000091, 0.0006739, 0.0490963, -0.1981349, - 0.0000026, -0.0001311, -0.0013110, 1.1426637, -0.0000013, - 0.0000649, 0.0005851, 0.0353537}, + 0.0361110, 0.0483131, 0.0974941, 0.8504654, 0.0088048, + 0.0007574, -0.0009580, -0.0000809, 0.0000167, -0.0000091, + 0.0000026, -0.0000013, -0.0111878, -0.0141601, -0.0328174, + -0.2635809, 0.1509324, -0.6084540, 1.4978661, 0.0117727, + -0.0014358, 0.0006739, -0.0001311, 0.0000649, 0.0042686, + 0.0052733, 0.0137263, 0.1005355, -0.0673400, 0.2053214, + -0.7155045, 0.5315133, 0.6138889, 0.0490963, -0.0013110, + 0.0005851, -0.0011289, -0.0014544, -0.0034416, -0.0249656, + 0.0158204, -0.0496686, 0.1795366, -0.1798279, -0.2078280, + -0.1981349, 1.1426637, 0.0353537}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1132,10 +1132,10 @@ static const std::map k99l_cation{ 3.013120, 1.173091}, std::vector{3, 3, 4, 2, 3, 4, 2, 3, 2, 3}, std::vector{ - 0.0003180, -0.0002384, -0.0011125, 0.0009019, 0.0018940, - 0.0070895, 0.4380129, -0.2002867, 0.5255413, -0.3531502, - 0.1095861, -0.1649863, 0.0125567, 0.6228785, -0.0011714, - 0.4563620, 0.0009135, 0.2332295, -0.0000166, 0.0004673}, + 0.0003180, -0.0011125, 0.0018940, 0.4380129, 0.5255413, + 0.1095861, 0.0125567, -0.0011714, 0.0009135, -0.0000166, + -0.0002384, 0.0009019, 0.0070895, -0.2002867, -0.3531502, + -0.1649863, 0.6228785, 0.4563620, 0.2332295, 0.0004673}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -1165,16 +1165,16 @@ static const std::map k99l_cation{ 1.062566}, std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, std::vector{ - 0.0338728, -0.0105318, 0.0040614, -0.0011861, 0.0455735, - -0.0133716, 0.0050184, -0.0015145, 0.0946232, -0.0323635, - 0.0137474, -0.0038561, 0.8563626, -0.2663158, 0.1026459, - -0.0277350, 0.0094009, 0.1448229, -0.0655693, 0.0168392, - 0.0010277, -0.6057028, 0.2054160, -0.0530246, -0.0013253, - 1.5006896, -0.7238517, 0.1965087, -0.0000882, 0.0129623, - 0.4950984, -0.1915558, 0.0000251, -0.0020415, 0.6280730, - -0.2022455, -0.0000122, 0.0008293, 0.0704931, -0.2592230, - 0.0000020, -0.0000819, -0.0001046, 1.1974781, -0.0000007, - 0.0000257, 0.0000935, 0.0105930}, + 0.0338728, 0.0455735, 0.0946232, 0.8563626, 0.0094009, + 0.0010277, -0.0013253, -0.0000882, 0.0000251, -0.0000122, + 0.0000020, -0.0000007, -0.0105318, -0.0133716, -0.0323635, + -0.2663158, 0.1448229, -0.6057028, 1.5006896, 0.0129623, + -0.0020415, 0.0008293, -0.0000819, 0.0000257, 0.0040614, + 0.0050184, 0.0137474, 0.1026459, -0.0655693, 0.2054160, + -0.7238517, 0.4950984, 0.6280730, 0.0704931, -0.0001046, + 0.0000935, -0.0011861, -0.0015145, -0.0038561, -0.0277350, + 0.0168392, -0.0530246, 0.1965087, -0.1915558, -0.2022455, + -0.2592230, 1.1974781, 0.0105930}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1183,13 +1183,13 @@ static const std::map k99l_cation{ 2.903905, 1.082624, 1.062566}, std::vector{2, 3, 2, 3, 3, 2, 3, 4, 3, 3, 2}, std::vector{ - -0.0071455, 0.0044105, -0.0010881, -0.0159527, 0.0096813, - -0.0023969, 0.3504787, -0.1646899, 0.0383415, 0.4317270, - -0.1920360, 0.0433376, 0.3045145, -0.2930492, 0.0749122, - 0.0253140, 0.4248728, -0.1285215, -0.0031426, 0.6474510, - -0.1896157, 0.0011554, 0.1938902, -0.0992463, -0.0002723, - 0.0226990, -0.1374114, -0.0000506, -0.0000404, -0.0608055, - 0.0000895, 0.0005565, 1.2118664}, + -0.0071455, -0.0159527, 0.3504787, 0.4317270, 0.3045145, + 0.0253140, -0.0031426, 0.0011554, -0.0002723, -0.0000506, + 0.0000895, 0.0044105, 0.0096813, -0.1646899, -0.1920360, + -0.2930492, 0.4248728, 0.6474510, 0.1938902, 0.0226990, + -0.0000404, 0.0005565, -0.0010881, -0.0023969, 0.0383415, + 0.0433376, 0.0749122, -0.1285215, -0.1896157, -0.0992463, + -0.1374114, -0.0608055, 1.2118664}, std::vector{3, 3, 1}, std::vector{3, 3, 0}), SlaterTypeAtomicShell( 2, @@ -1219,16 +1219,16 @@ static const std::map k99l_cation{ 1.160525}, std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, std::vector{ - 0.0318769, -0.0099435, 0.0038758, -0.0012238, 0.0431382, - -0.0126878, 0.0048014, -0.0015489, 0.0919660, -0.0317799, - 0.0137016, -0.0042192, 0.8616716, -0.2688267, 0.1047067, - -0.0301507, 0.0099717, 0.1393847, -0.0640536, 0.0176691, - 0.0013077, -0.6002070, 0.2042364, -0.0549256, -0.0017082, - 1.4998868, -0.7305630, 0.2101857, -0.0000966, 0.0145794, - 0.4465399, -0.1958674, 0.0000352, -0.0029312, 0.6404036, - -0.1834757, -0.0000165, 0.0010880, 0.1061444, -0.3277488, - 0.0000025, -0.0000968, 0.0005392, 1.2201109, -0.0000007, - 0.0000267, -0.0000095, 0.0142554}, + 0.0318769, 0.0431382, 0.0919660, 0.8616716, 0.0099717, + 0.0013077, -0.0017082, -0.0000966, 0.0000352, -0.0000165, + 0.0000025, -0.0000007, -0.0099435, -0.0126878, -0.0317799, + -0.2688267, 0.1393847, -0.6002070, 1.4998868, 0.0145794, + -0.0029312, 0.0010880, -0.0000968, 0.0000267, 0.0038758, + 0.0048014, 0.0137016, 0.1047067, -0.0640536, 0.2042364, + -0.7305630, 0.4465399, 0.6404036, 0.1061444, 0.0005392, + -0.0000095, -0.0012238, -0.0015489, -0.0042192, -0.0301507, + 0.0176691, -0.0549256, 0.2101857, -0.1958674, -0.1834757, + -0.3277488, 1.2201109, 0.0142554}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1237,13 +1237,13 @@ static const std::map k99l_cation{ 3.373262, 1.219263, 1.160525}, std::vector{2, 3, 2, 3, 3, 2, 3, 4, 3, 3, 2}, std::vector{ - -0.0062944, 0.0041245, -0.0011339, -0.0142165, 0.0091847, - -0.0025319, 0.3461308, -0.1654166, 0.0425792, 0.4181209, - -0.1857325, 0.0461048, 0.3116139, -0.2975515, 0.0845920, - 0.0336384, 0.3726489, -0.1294308, -0.0046123, 0.6721012, - -0.2124741, 0.0018872, 0.1998072, -0.0962099, -0.0006076, - 0.0413126, -0.1760212, -0.0001012, 0.0002096, -0.1942612, - 0.0001653, 0.0003082, 1.3575238}, + -0.0062944, -0.0142165, 0.3461308, 0.4181209, 0.3116139, + 0.0336384, -0.0046123, 0.0018872, -0.0006076, -0.0001012, + 0.0001653, 0.0041245, 0.0091847, -0.1654166, -0.1857325, + -0.2975515, 0.3726489, 0.6721012, 0.1998072, 0.0413126, + 0.0002096, 0.0003082, -0.0011339, -0.0025319, 0.0425792, + 0.0461048, 0.0845920, -0.1294308, -0.2124741, -0.0962099, + -0.1760212, -0.1942612, 1.3575238}, std::vector{3, 3, 2}, std::vector{3, 3, 0}), SlaterTypeAtomicShell( 2, @@ -1273,16 +1273,16 @@ static const std::map k99l_cation{ 1.254113}, std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, std::vector{ - 0.0294886, -0.0092274, 0.0036336, -0.0012246, 0.0403444, - -0.0119081, 0.0045574, -0.0015533, 0.0894335, -0.0309538, - 0.0134410, -0.0044756, 0.8673363, -0.2714113, 0.1068069, - -0.0323426, 0.0109127, 0.1359108, -0.0630390, 0.0184134, - 0.0019235, -0.5958107, 0.2046381, -0.0566440, -0.0025526, - 1.4979871, -0.7385055, 0.2224561, -0.0001148, 0.0157863, - 0.3832245, -0.1915327, 0.0000556, -0.0033847, 0.6571684, - -0.1642356, -0.0000245, 0.0011473, 0.1528048, -0.3969999, - 0.0000036, -0.0001014, 0.0012177, 1.2400194, -0.0000010, - 0.0000239, -0.0001026, 0.0165309}, + 0.0294886, 0.0403444, 0.0894335, 0.8673363, 0.0109127, + 0.0019235, -0.0025526, -0.0001148, 0.0000556, -0.0000245, + 0.0000036, -0.0000010, -0.0092274, -0.0119081, -0.0309538, + -0.2714113, 0.1359108, -0.5958107, 1.4979871, 0.0157863, + -0.0033847, 0.0011473, -0.0001014, 0.0000239, 0.0036336, + 0.0045574, 0.0134410, 0.1068069, -0.0630390, 0.2046381, + -0.7385055, 0.3832245, 0.6571684, 0.1528048, 0.0012177, + -0.0001026, -0.0012246, -0.0015533, -0.0044756, -0.0323426, + 0.0184134, -0.0566440, 0.2224561, -0.1915327, -0.1642356, + -0.3969999, 1.2400194, 0.0165309}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1291,13 +1291,13 @@ static const std::map k99l_cation{ 3.668718, 1.334716, 1.254113}, std::vector{2, 3, 2, 3, 3, 2, 3, 4, 3, 3, 2}, std::vector{ - -0.0066788, 0.0043265, -0.0012880, -0.0146156, 0.0093117, - -0.0027829, 0.3490263, -0.1699996, 0.0472054, 0.4255058, - -0.1959305, 0.0524476, 0.3045709, -0.3048252, 0.0943158, - 0.0296043, 0.3968056, -0.1508313, -0.0030929, 0.7050527, - -0.2437728, 0.0015606, 0.1563336, -0.1027898, -0.0006254, - 0.0361537, -0.1741987, -0.0000733, -0.0007234, -0.3120666, - 0.0001187, 0.0015739, 1.4884451}, + -0.0066788, -0.0146156, 0.3490263, 0.4255058, 0.3045709, + 0.0296043, -0.0030929, 0.0015606, -0.0006254, -0.0000733, + 0.0001187, 0.0043265, 0.0093117, -0.1699996, -0.1959305, + -0.3048252, 0.3968056, 0.7050527, 0.1563336, 0.0361537, + -0.0007234, 0.0015739, -0.0012880, -0.0027829, 0.0472054, + 0.0524476, 0.0943158, -0.1508313, -0.2437728, -0.1027898, + -0.1741987, -0.3120666, 1.4884451}, std::vector{3, 3, 3}, std::vector{3, 3, 0}), SlaterTypeAtomicShell( 2, @@ -1327,16 +1327,16 @@ static const std::map k99l_cation{ 1.294513}, std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, std::vector{ - 0.0284514, -0.0089293, 0.0035506, -0.0012681, 0.0388811, - -0.0114683, 0.0044332, -0.0015722, 0.0865955, -0.0306397, - 0.0134741, -0.0048615, 0.8714492, -0.2734770, 0.1086981, - -0.0343696, 0.0109695, 0.1295447, -0.0608860, 0.0189184, - 0.0017623, -0.5897437, 0.2036528, -0.0567483, -0.0023266, - 1.4975680, -0.7445358, 0.2325419, -0.0001175, 0.0181583, - 0.3091277, -0.1866279, 0.0000556, -0.0045596, 0.6642492, - -0.1282985, -0.0000222, 0.0013261, 0.2179823, -0.4781425, - 0.0000033, -0.0001139, 0.0019710, 1.2594980, -0.0000008, - 0.0000221, -0.0001773, 0.0167008}, + 0.0284514, 0.0388811, 0.0865955, 0.8714492, 0.0109695, + 0.0017623, -0.0023266, -0.0001175, 0.0000556, -0.0000222, + 0.0000033, -0.0000008, -0.0089293, -0.0114683, -0.0306397, + -0.2734770, 0.1295447, -0.5897437, 1.4975680, 0.0181583, + -0.0045596, 0.0013261, -0.0001139, 0.0000221, 0.0035506, + 0.0044332, 0.0134741, 0.1086981, -0.0608860, 0.2036528, + -0.7445358, 0.3091277, 0.6642492, 0.2179823, 0.0019710, + -0.0001773, -0.0012681, -0.0015722, -0.0048615, -0.0343696, + 0.0189184, -0.0567483, 0.2325419, -0.1866279, -0.1282985, + -0.4781425, 1.2594980, 0.0167008}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1345,13 +1345,13 @@ static const std::map k99l_cation{ 2.261388, 1.369469, 1.294513}, std::vector{2, 3, 2, 3, 3, 2, 3, 4, 3, 3, 2}, std::vector{ - -0.0070112, -0.0045240, -0.0013741, -0.0152546, -0.0097033, - -0.0029436, 0.3456798, 0.1732765, 0.0505046, 0.4334995, - 0.2079504, 0.0594017, 0.3002518, 0.3194869, 0.1032941, - 0.0276910, -0.3779156, -0.1447437, 0.0001093, -0.7849565, - -0.3070457, 0.0002758, -0.1536839, -0.1866541, -0.0001007, - -0.0081695, 0.1181508, -0.0000646, -0.0037504, -0.2553266, - 0.0001281, 0.0077846, 1.2729773}, + -0.0070112, -0.0152546, 0.3456798, 0.4334995, 0.3002518, + 0.0276910, 0.0001093, 0.0002758, -0.0001007, -0.0000646, + 0.0001281, -0.0045240, -0.0097033, 0.1732765, 0.2079504, + 0.3194869, -0.3779156, -0.7849565, -0.1536839, -0.0081695, + -0.0037504, 0.0077846, -0.0013741, -0.0029436, 0.0505046, + 0.0594017, 0.1032941, -0.1447437, -0.3070457, -0.1866541, + 0.1181508, -0.2553266, 1.2729773}, std::vector{3, 3, 3}, std::vector{3, 3, 1}), SlaterTypeAtomicShell( 2, @@ -1381,16 +1381,16 @@ static const std::map k99l_cation{ 1.353182}, std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, std::vector{ - 0.0288245, -0.0090699, 0.0036366, -0.0013574, 0.0391139, - -0.0116240, 0.0045913, -0.0016709, 0.0872321, -0.0304409, - 0.0132078, -0.0051250, 0.8705062, -0.2739195, 0.1099202, - -0.0360170, 0.0109084, 0.1315698, -0.0614511, 0.0201325, - 0.0019955, -0.5852963, 0.2068288, -0.0574341, -0.0026601, - 1.4900622, -0.7539215, 0.2429318, -0.0001261, 0.0177891, - 0.2018861, -0.1576341, 0.0000555, -0.0029199, 0.7137320, - -0.1358824, -0.0000208, 0.0008129, 0.2770243, -0.5364476, - 0.0000037, -0.0001035, 0.0027137, 1.2764697, -0.0000008, - 0.0000145, -0.0002431, 0.0170976}, + 0.0288245, 0.0391139, 0.0872321, 0.8705062, 0.0109084, + 0.0019955, -0.0026601, -0.0001261, 0.0000555, -0.0000208, + 0.0000037, -0.0000008, -0.0090699, -0.0116240, -0.0304409, + -0.2739195, 0.1315698, -0.5852963, 1.4900622, 0.0177891, + -0.0029199, 0.0008129, -0.0001035, 0.0000145, 0.0036366, + 0.0045913, 0.0132078, 0.1099202, -0.0614511, 0.2068288, + -0.7539215, 0.2018861, 0.7137320, 0.2770243, 0.0027137, + -0.0002431, -0.0013574, -0.0016709, -0.0051250, -0.0360170, + 0.0201325, -0.0574341, 0.2429318, -0.1576341, -0.1358824, + -0.5364476, 1.2764697, 0.0170976}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1399,13 +1399,13 @@ static const std::map k99l_cation{ 2.584145, 1.442330, 1.353182}, std::vector{2, 3, 2, 3, 3, 2, 3, 4, 3, 3, 2}, std::vector{ - -0.0061112, -0.0041445, -0.0013491, -0.0131859, -0.0088261, - -0.0028718, 0.3362880, 0.1697586, 0.0522544, 0.4090954, - 0.1932593, 0.0577485, 0.3153418, 0.3168204, 0.1086826, - 0.0428210, -0.3045881, -0.1287952, -0.0006273, -0.8146714, - -0.3301925, 0.0005201, -0.1769232, -0.2055060, -0.0002398, - -0.0081013, 0.1274863, -0.0001652, -0.0024515, -0.3305165, - 0.0002999, 0.0040180, 1.3442564}, + -0.0061112, -0.0131859, 0.3362880, 0.4090954, 0.3153418, + 0.0428210, -0.0006273, 0.0005201, -0.0002398, -0.0001652, + 0.0002999, -0.0041445, -0.0088261, 0.1697586, 0.1932593, + 0.3168204, -0.3045881, -0.8146714, -0.1769232, -0.0081013, + -0.0024515, 0.0040180, -0.0013491, -0.0028718, 0.0522544, + 0.0577485, 0.1086826, -0.1287952, -0.3301925, -0.2055060, + 0.1274863, -0.3305165, 1.3442564}, std::vector{3, 3, 3}, std::vector{3, 3, 2}), SlaterTypeAtomicShell( 2, @@ -1434,16 +1434,16 @@ static const std::map k99l_cation{ 1.420277}, std::vector{2, 3, 3, 1, 3, 4, 3, 3, 3, 3, 2, 3}, std::vector{ - 0.0301744, -0.0095204, 0.0038461, -0.0014846, 0.0402781, - -0.0120499, 0.0048780, -0.0018046, 0.0902435, -0.0310742, - 0.0131497, -0.0054340, 0.8658911, -0.2731646, 0.1106211, - -0.0373520, 0.0112408, 0.1354983, -0.0622954, 0.0213980, - 0.0025044, -0.5904514, 0.2167486, -0.0594532, -0.0033597, - 1.4904807, -0.7704531, 0.2552836, -0.0001479, 0.0146678, - 0.1105842, -0.1218866, 0.0000603, 0.0009157, 0.7610245, - -0.1623305, -0.0000231, -0.0000229, 0.3237940, -0.5805648, - 0.0000045, -0.0000823, 0.0035388, 1.2916377, -0.0000009, - 0.0000044, -0.0003242, 0.0177554}, + 0.0301744, 0.0402781, 0.0902435, 0.8658911, 0.0112408, + 0.0025044, -0.0033597, -0.0001479, 0.0000603, -0.0000231, + 0.0000045, -0.0000009, -0.0095204, -0.0120499, -0.0310742, + -0.2731646, 0.1354983, -0.5904514, 1.4904807, 0.0146678, + 0.0009157, -0.0000229, -0.0000823, 0.0000044, 0.0038461, + 0.0048780, 0.0131497, 0.1106211, -0.0622954, 0.2167486, + -0.7704531, 0.1105842, 0.7610245, 0.3237940, 0.0035388, + -0.0003242, -0.0014846, -0.0018046, -0.0054340, -0.0373520, + 0.0213980, -0.0594532, 0.2552836, -0.1218866, -0.1623305, + -0.5805648, 1.2916377, 0.0177554}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1452,13 +1452,13 @@ static const std::map k99l_cation{ 2.800968, 1.521567, 1.420277}, std::vector{2, 3, 2, 3, 3, 2, 3, 4, 3, 3, 2}, std::vector{ - -0.0060980, -0.0043035, -0.0014526, -0.0131145, -0.0091957, - -0.0030941, 0.3250767, 0.1693817, 0.0544761, 0.3966035, - 0.1902806, 0.0595039, 0.3160838, 0.3251698, 0.1170630, - 0.0632801, -0.2601739, -0.1192316, 0.0005540, -0.8435361, - -0.3528318, 0.0003314, -0.1954845, -0.2200506, -0.0001090, - -0.0098797, 0.1508235, -0.0000731, -0.0039405, -0.3779373, - 0.0001360, 0.0075979, 1.3744354}, + -0.0060980, -0.0131145, 0.3250767, 0.3966035, 0.3160838, + 0.0632801, 0.0005540, 0.0003314, -0.0001090, -0.0000731, + 0.0001360, -0.0043035, -0.0091957, 0.1693817, 0.1902806, + 0.3251698, -0.2601739, -0.8435361, -0.1954845, -0.0098797, + -0.0039405, 0.0075979, -0.0014526, -0.0030941, 0.0544761, + 0.0595039, 0.1170630, -0.1192316, -0.3528318, -0.2200506, + 0.1508235, -0.3779373, 1.3744354}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1490,20 +1490,20 @@ static const std::map k99l_cation{ 0.870502}, std::vector{2, 3, 1, 4, 4, 2, 2, 3, 3, 4, 2, 3, 2, 3}, std::vector{ - -0.0227814, -0.0465249, -0.0229133, -0.0085312, 0.0026139, - -0.0376329, -0.0678614, -0.0336902, -0.0126028, 0.0038666, - -0.9292809, -0.2938839, -0.1200758, -0.0426714, 0.0129467, - 0.0344681, 0.1360559, 0.0798547, 0.0303344, -0.0093209, - 0.0204385, 0.1105562, 0.1844267, 0.0850966, -0.0272066, - -0.0747146, 0.7693705, 0.4486027, 0.1843671, -0.0582265, - -0.0003537, 0.0992302, -0.1112054, -0.1152506, 0.0433539, - 0.0000066, -0.0042587, -0.9110756, -0.3672756, 0.1109758, - 0.0000602, 0.0020136, -0.2219798, -0.5449302, 0.2139755, - 0.0000463, 0.0004976, -0.0019591, -0.0201191, -0.1659523, - -0.0000540, -0.0007326, 0.0002874, 1.3925711, -0.7394497, - -0.0001193, -0.0010397, 0.0041917, 0.0276140, -0.6255936, - 0.0001410, 0.0011764, -0.0046894, -0.0225586, 1.5277797, - -0.0000467, -0.0003833, 0.0015364, 0.0078800, 0.3609472}, + -0.0227814, -0.0376329, -0.9292809, 0.0344681, 0.0204385, + -0.0747146, -0.0003537, 0.0000066, 0.0000602, 0.0000463, + -0.0000540, -0.0001193, 0.0001410, -0.0000467, -0.0465249, + -0.0678614, -0.2938839, 0.1360559, 0.1105562, 0.7693705, + 0.0992302, -0.0042587, 0.0020136, 0.0004976, -0.0007326, + -0.0010397, 0.0011764, -0.0003833, -0.0229133, -0.0336902, + -0.1200758, 0.0798547, 0.1844267, 0.4486027, -0.1112054, + -0.9110756, -0.2219798, -0.0019591, 0.0002874, 0.0041917, + -0.0046894, 0.0015364, -0.0085312, -0.0126028, -0.0426714, + 0.0303344, 0.0850966, 0.1843671, -0.1152506, -0.3672756, + -0.5449302, -0.0201191, 1.3925711, 0.0276140, -0.0225586, + 0.0078800, 0.0026139, 0.0038666, 0.0129467, -0.0093209, + -0.0272066, -0.0582265, 0.0433539, 0.1109758, 0.2139755, + -0.1659523, -0.7394497, -0.6255936, 1.5277797, 0.3609472}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -1513,13 +1513,13 @@ static const std::map k99l_cation{ 2.759686, 1.753375, 0.870502}, std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, std::vector{ - -0.0041086, 0.0025912, -0.0009746, -0.0100489, 0.0063353, - -0.0024031, 0.3278177, -0.1427271, 0.0460990, 0.3928178, - -0.1495711, 0.0427462, 0.3361405, -0.2591225, 0.0989934, - 0.0431626, 0.1256248, -0.0752467, 0.0018287, 0.7116426, - -0.2281066, 0.0001582, 0.3392404, -0.3666722, -0.0000027, - 0.0052204, 0.2910393, -0.0000069, -0.0020713, 0.8969169, - 0.0000017, 0.0001151, 0.0063026}, + -0.0041086, -0.0100489, 0.3278177, 0.3928178, 0.3361405, + 0.0431626, 0.0018287, 0.0001582, -0.0000027, -0.0000069, + 0.0000017, 0.0025912, 0.0063353, -0.1427271, -0.1495711, + -0.2591225, 0.1256248, 0.7116426, 0.3392404, 0.0052204, + -0.0020713, 0.0001151, -0.0009746, -0.0024031, 0.0460990, + 0.0427462, 0.0989934, -0.0752467, -0.2281066, -0.3666722, + 0.2910393, 0.8969169, 0.0063026}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1551,20 +1551,20 @@ static const std::map k99l_cation{ 0.933328}, std::vector{2, 3, 1, 4, 4, 2, 2, 3, 3, 4, 2, 3, 2, 3}, std::vector{ - -0.0214884, -0.0477543, -0.0236554, -0.0093144, 0.0030329, - -0.0352149, -0.0680503, -0.0340262, -0.0135219, 0.0043603, - -0.9333391, -0.2958660, -0.1219242, -0.0453106, 0.0147250, - 0.0311292, 0.1358306, 0.0778374, 0.0308867, -0.0104084, - 0.0165528, 0.1239226, 0.1783849, 0.0905461, -0.0296629, - -0.0680055, 0.7123916, 0.4007809, 0.1833170, -0.0600751, - 0.0005046, 0.1465357, -0.0176739, -0.0893701, 0.0326458, - -0.0002484, -0.0028644, -0.8804742, -0.3342446, 0.1099516, - 0.0001904, 0.0017995, -0.2863184, -0.5835241, 0.2325300, - 0.0001119, 0.0006201, 0.0010634, -0.4790062, 0.0354291, - -0.0001277, -0.0008343, -0.0038571, 1.7897552, -1.0313357, - -0.0001698, -0.0007143, 0.0006576, -0.0569498, -0.3966628, - 0.0002001, 0.0008217, -0.0007022, 0.0252259, 1.5611187, - -0.0000646, -0.0002622, 0.0002222, -0.0060161, 0.2140588}, + -0.0214884, -0.0352149, -0.9333391, 0.0311292, 0.0165528, + -0.0680055, 0.0005046, -0.0002484, 0.0001904, 0.0001119, + -0.0001277, -0.0001698, 0.0002001, -0.0000646, -0.0477543, + -0.0680503, -0.2958660, 0.1358306, 0.1239226, 0.7123916, + 0.1465357, -0.0028644, 0.0017995, 0.0006201, -0.0008343, + -0.0007143, 0.0008217, -0.0002622, -0.0236554, -0.0340262, + -0.1219242, 0.0778374, 0.1783849, 0.4007809, -0.0176739, + -0.8804742, -0.2863184, 0.0010634, -0.0038571, 0.0006576, + -0.0007022, 0.0002222, -0.0093144, -0.0135219, -0.0453106, + 0.0308867, 0.0905461, 0.1833170, -0.0893701, -0.3342446, + -0.5835241, -0.4790062, 1.7897552, -0.0569498, 0.0252259, + -0.0060161, 0.0030329, 0.0043603, 0.0147250, -0.0104084, + -0.0296629, -0.0600751, 0.0326458, 0.1099516, 0.2325300, + 0.0354291, -1.0313357, -0.3966628, 1.5611187, 0.2140588}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1574,13 +1574,13 @@ static const std::map k99l_cation{ 2.892623, 1.902480, 0.933328}, std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, std::vector{ - -0.0035942, 0.0024085, -0.0009643, -0.0087501, 0.0057996, - -0.0023296, 0.3391940, -0.1491701, 0.0510478, 0.3904208, - -0.1479511, 0.0443389, 0.3104795, -0.2619028, 0.1097234, - 0.0558290, 0.1089825, -0.0731069, 0.0025633, 0.7145623, - -0.2422726, 0.0000103, 0.3564577, -0.3924729, 0.0000012, - 0.0059664, 0.4418484, -0.0000070, -0.0030149, 0.7611566, - 0.0000019, 0.0001170, 0.0074626}, + -0.0035942, -0.0087501, 0.3391940, 0.3904208, 0.3104795, + 0.0558290, 0.0025633, 0.0000103, 0.0000012, -0.0000070, + 0.0000019, 0.0024085, 0.0057996, -0.1491701, -0.1479511, + -0.2619028, 0.1089825, 0.7145623, 0.3564577, 0.0059664, + -0.0030149, 0.0001170, -0.0009643, -0.0023296, 0.0510478, + 0.0443389, 0.1097234, -0.0731069, -0.2422726, -0.3924729, + 0.4418484, 0.7611566, 0.0074626}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1612,20 +1612,20 @@ static const std::map k99l_cation{ 0.942815}, std::vector{2, 3, 1, 4, 4, 2, 2, 3, 3, 4, 2, 3, 2, 3}, std::vector{ - -0.0249146, -0.0476167, -0.0235945, -0.0094099, 0.0029843, - -0.0393088, -0.0679106, -0.0340347, -0.0136630, 0.0043363, - -0.9241489, -0.2936026, -0.1219059, -0.0460527, 0.0144250, - 0.0346627, 0.1421329, 0.0791711, 0.0319456, -0.0101868, - 0.0181514, 0.1466750, 0.1844239, 0.0923889, -0.0307207, - -0.0755356, 0.6682452, 0.3697017, 0.1704706, -0.0565352, - 0.0002656, 0.1625641, 0.0167871, -0.0781160, 0.0345710, - -0.0002278, -0.0035853, -0.9371970, -0.4014439, 0.1265748, - 0.0002029, 0.0021286, -0.2392804, -0.6471225, 0.2632379, - 0.0000935, 0.0005251, -0.0017611, -0.0066072, -0.1537336, - -0.0001097, -0.0008104, -0.0004017, 1.4622462, -0.7747059, - -0.0001487, -0.0006983, 0.0023738, 0.0251332, -0.4844275, - 0.0001551, 0.0006943, -0.0023132, -0.0183385, 1.5531235, - -0.0000570, -0.0002534, 0.0008540, 0.0047692, 0.1657494}, + -0.0249146, -0.0393088, -0.9241489, 0.0346627, 0.0181514, + -0.0755356, 0.0002656, -0.0002278, 0.0002029, 0.0000935, + -0.0001097, -0.0001487, 0.0001551, -0.0000570, -0.0476167, + -0.0679106, -0.2936026, 0.1421329, 0.1466750, 0.6682452, + 0.1625641, -0.0035853, 0.0021286, 0.0005251, -0.0008104, + -0.0006983, 0.0006943, -0.0002534, -0.0235945, -0.0340347, + -0.1219059, 0.0791711, 0.1844239, 0.3697017, 0.0167871, + -0.9371970, -0.2392804, -0.0017611, -0.0004017, 0.0023738, + -0.0023132, 0.0008540, -0.0094099, -0.0136630, -0.0460527, + 0.0319456, 0.0923889, 0.1704706, -0.0781160, -0.4014439, + -0.6471225, -0.0066072, 1.4622462, 0.0251332, -0.0183385, + 0.0047692, 0.0029843, 0.0043363, 0.0144250, -0.0101868, + -0.0307207, -0.0565352, 0.0345710, 0.1265748, 0.2632379, + -0.1537336, -0.7747059, -0.4844275, 1.5531235, 0.1657494}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -1635,13 +1635,13 @@ static const std::map k99l_cation{ 3.175024, 1.990389, 0.942815}, std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, std::vector{ - -0.0037754, 0.0025808, -0.0010762, -0.0089619, 0.0060609, - -0.0025367, 0.3411613, -0.1518465, 0.0530951, 0.3880556, - -0.1461293, 0.0432763, 0.2958210, -0.2646858, 0.1174702, - 0.0703046, 0.0954824, -0.0734511, 0.0030787, 0.7185904, - -0.2442064, -0.0001458, 0.3632938, -0.4256628, 0.0000138, - 0.0057285, 0.3825252, -0.0000272, -0.0018345, 0.8412707, - 0.0000020, 0.0001171, 0.0055847}, + -0.0037754, -0.0089619, 0.3411613, 0.3880556, 0.2958210, + 0.0703046, 0.0030787, -0.0001458, 0.0000138, -0.0000272, + 0.0000020, 0.0025808, 0.0060609, -0.1518465, -0.1461293, + -0.2646858, 0.0954824, 0.7185904, 0.3632938, 0.0057285, + -0.0018345, 0.0001171, -0.0010762, -0.0025367, 0.0530951, + 0.0432763, 0.1174702, -0.0734511, -0.2442064, -0.4256628, + 0.3825252, 0.8412707, 0.0055847}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1650,11 +1650,11 @@ static const std::map k99l_cation{ 2.122982, 1.322001, 0.942815}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, std::vector{ - 0.0024778, -0.0005023, 0.0092284, -0.0018692, 0.0252233, - -0.0039917, 0.3525257, -0.0979810, 0.1835480, -0.0437676, - 0.3667411, -0.1032314, 0.1714300, -0.1068578, 0.0192532, - 0.1772681, -0.0004612, 0.4789263, 0.0003320, 0.4839674, - -0.0000739, 0.0285444}, + 0.0024778, 0.0092284, 0.0252233, 0.3525257, 0.1835480, + 0.3667411, 0.1714300, 0.0192532, -0.0004612, 0.0003320, + -0.0000739, -0.0005023, -0.0018692, -0.0039917, -0.0979810, + -0.0437676, -0.1032314, -0.1068578, 0.1772681, 0.4789263, + 0.4839674, 0.0285444}, std::vector{5, 2}, std::vector{5, 0})})}, {41, SlaterTypeAtom( @@ -1677,17 +1677,17 @@ static const std::map k99l_cation{ 1.040300}, std::vector{2, 3, 1, 3, 3, 4, 4, 3, 4, 1, 3, 3, 3, 2}, std::vector{ - 0.1290034, -0.0704899, 0.0324561, -0.0126018, 0.1178289, - -0.0628696, 0.0286478, -0.0111344, 0.6692351, -0.2534954, - 0.1100880, -0.0423697, 0.1513710, -0.1021364, 0.0497600, - -0.0194048, -0.0030752, 0.4544683, -0.2405728, 0.0928315, - -0.0079037, 0.1296247, -0.1750770, 0.0729329, -0.0065843, - -0.0879710, -0.0530059, -0.0189565, -0.0026120, -0.1309517, - 1.0722493, -0.4519600, -0.0007804, -0.0027199, 0.3029841, - -0.3984411, 0.0247742, 0.7029101, -0.3657820, 0.1444695, - 0.0003054, -0.0004198, 0.0265299, 0.0987393, -0.0001080, - 0.0000481, -0.0001361, 0.8270712, 0.0000307, -0.0000444, - 0.0008765, 0.3623462, -0.0000025, 0.0000026, -0.0000137, + 0.1290034, 0.1178289, 0.6692351, 0.1513710, -0.0030752, + -0.0079037, -0.0065843, -0.0026120, -0.0007804, 0.0247742, + 0.0003054, -0.0001080, 0.0000307, -0.0000025, -0.0704899, + -0.0628696, -0.2534954, -0.1021364, 0.4544683, 0.1296247, + -0.0879710, -0.1309517, -0.0027199, 0.7029101, -0.0004198, + 0.0000481, -0.0000444, 0.0000026, 0.0324561, 0.0286478, + 0.1100880, 0.0497600, -0.2405728, -0.1750770, -0.0530059, + 1.0722493, 0.3029841, -0.3657820, 0.0265299, -0.0001361, + 0.0008765, -0.0000137, -0.0126018, -0.0111344, -0.0423697, + -0.0194048, 0.0928315, 0.0729329, -0.0189565, -0.4519600, + -0.3984411, 0.1444695, 0.0987393, 0.8270712, 0.3623462, 0.0013187}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1697,13 +1697,13 @@ static const std::map k99l_cation{ 3.457967, 2.063821, 1.040300}, std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, std::vector{ - -0.0037213, 0.0026759, -0.0011827, -0.0087380, 0.0062071, - -0.0027560, 0.3438854, -0.1550368, 0.0554267, 0.3806738, - -0.1400630, 0.0397553, 0.2723413, -0.2628129, 0.1252819, - 0.0969914, 0.0735162, -0.0705262, 0.0037839, 0.7184633, - -0.2424240, -0.0003819, 0.3749154, -0.4528530, 0.0000462, - 0.0060668, 0.3691760, -0.0000594, -0.0011629, 0.8678025, - 0.0000045, 0.0001696, 0.0062725}, + -0.0037213, -0.0087380, 0.3438854, 0.3806738, 0.2723413, + 0.0969914, 0.0037839, -0.0003819, 0.0000462, -0.0000594, + 0.0000045, 0.0026759, 0.0062071, -0.1550368, -0.1400630, + -0.2628129, 0.0735162, 0.7184633, 0.3749154, 0.0060668, + -0.0011629, 0.0001696, -0.0011827, -0.0027560, 0.0554267, + 0.0397553, 0.1252819, -0.0705262, -0.2424240, -0.4528530, + 0.3691760, 0.8678025, 0.0062725}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1712,11 +1712,11 @@ static const std::map k99l_cation{ 2.075086, 1.323833, 1.040300}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, std::vector{ - 0.0025565, -0.0005228, 0.0098231, -0.0020073, 0.0290402, - -0.0046669, 0.3991230, -0.1137232, 0.2007647, -0.0412890, - 0.3207356, -0.1067723, 0.1514425, -0.0794418, 0.0105147, - 0.2495784, -0.0005552, 0.4717170, 0.0003321, 0.3803110, - -0.0000832, 0.0671058}, + 0.0025565, 0.0098231, 0.0290402, 0.3991230, 0.2007647, + 0.3207356, 0.1514425, 0.0105147, -0.0005552, 0.0003321, + -0.0000832, -0.0005228, -0.0020073, -0.0046669, -0.1137232, + -0.0412890, -0.1067723, -0.0794418, 0.2495784, 0.4717170, + 0.3803110, 0.0671058}, std::vector{5, 4}, std::vector{5, 0})})}, {42, SlaterTypeAtom( @@ -1738,17 +1738,17 @@ static const std::map k99l_cation{ 1.104770}, std::vector{2, 3, 1, 3, 3, 4, 2, 3, 3, 4, 3, 3, 3, 2}, std::vector{ - 0.2428114, 0.1075843, 0.0559522, -0.0232348, 0.1669316, - 0.0734835, 0.0381921, -0.0158374, 0.5297067, 0.1689908, - 0.0711541, -0.0277235, 0.1580516, 0.1128272, 0.0697926, - -0.0302564, 0.0079361, 0.0092148, 0.0972063, -0.0516256, - -0.0002918, -0.0919812, 0.0153991, -0.0158612, -0.0000888, - -1.0075960, -0.7804026, 0.3519734, 0.0002968, -0.0382176, - 0.0482299, -0.1126817, 0.0010566, -0.0127073, 0.1961093, - -1.0471199, 0.0015077, -0.0368389, -0.6079659, -0.8304720, - -0.0027904, 0.0632866, 1.5213946, 1.1652563, 0.0000216, - -0.0000940, 0.0036936, 0.8502204, -0.0000066, 0.0000671, - 0.0003928, 0.3948471, 0.0000007, -0.0000048, 0.0000160, + 0.2428114, 0.1669316, 0.5297067, 0.1580516, 0.0079361, + -0.0002918, -0.0000888, 0.0002968, 0.0010566, 0.0015077, + -0.0027904, 0.0000216, -0.0000066, 0.0000007, 0.1075843, + 0.0734835, 0.1689908, 0.1128272, 0.0092148, -0.0919812, + -1.0075960, -0.0382176, -0.0127073, -0.0368389, 0.0632866, + -0.0000940, 0.0000671, -0.0000048, 0.0559522, 0.0381921, + 0.0711541, 0.0697926, 0.0972063, 0.0153991, -0.7804026, + 0.0482299, 0.1961093, -0.6079659, 1.5213946, 0.0036936, + 0.0003928, 0.0000160, -0.0232348, -0.0158374, -0.0277235, + -0.0302564, -0.0516256, -0.0158612, 0.3519734, -0.1126817, + -1.0471199, -0.8304720, 1.1652563, 0.8502204, 0.3948471, 0.0015481}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1758,13 +1758,13 @@ static const std::map k99l_cation{ 3.663438, 2.173314, 1.104770}, std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, std::vector{ - -0.0032884, 0.0025950, -0.0012358, -0.0078800, 0.0061310, - -0.0029311, 0.3463326, -0.1583131, 0.0582957, 0.3724033, - -0.1291347, 0.0330569, 0.2227741, -0.2498777, 0.1324464, - 0.1494521, 0.0363409, -0.0622980, 0.0052286, 0.7165948, - -0.2454491, -0.0009241, 0.3887461, -0.4794905, 0.0001639, - 0.0067935, 0.3803921, -0.0001437, -0.0012075, 0.8696801, - 0.0000154, 0.0001964, 0.0067032}, + -0.0032884, -0.0078800, 0.3463326, 0.3724033, 0.2227741, + 0.1494521, 0.0052286, -0.0009241, 0.0001639, -0.0001437, + 0.0000154, 0.0025950, 0.0061310, -0.1583131, -0.1291347, + -0.2498777, 0.0363409, 0.7165948, 0.3887461, 0.0067935, + -0.0012075, 0.0001964, -0.0012358, -0.0029311, 0.0582957, + 0.0330569, 0.1324464, -0.0622980, -0.2454491, -0.4794905, + 0.3803921, 0.8696801, 0.0067032}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1773,11 +1773,11 @@ static const std::map k99l_cation{ 2.200444, 1.415655, 1.104770}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, std::vector{ - 0.0023119, -0.0004590, 0.0090703, -0.0017933, 0.0251736, - -0.0031474, 0.3791761, -0.1168373, 0.2660570, -0.0629910, - 0.3089784, -0.1175010, 0.1226452, -0.0716590, 0.0084224, - 0.2787089, -0.0003599, 0.4872541, 0.0001642, 0.3562264, - -0.0000602, 0.0533408}, + 0.0023119, 0.0090703, 0.0251736, 0.3791761, 0.2660570, + 0.3089784, 0.1226452, 0.0084224, -0.0003599, 0.0001642, + -0.0000602, -0.0004590, -0.0017933, -0.0031474, -0.1168373, + -0.0629910, -0.1175010, -0.0716590, 0.2787089, 0.4872541, + 0.3562264, 0.0533408}, std::vector{5, 5}, std::vector{5, 0})})}, {43, SlaterTypeAtom( @@ -1800,20 +1800,20 @@ static const std::map k99l_cation{ 1.009785}, std::vector{2, 3, 1, 4, 4, 2, 2, 3, 3, 4, 2, 3, 2, 3}, std::vector{ - 0.0236719, -0.0483387, 0.0236122, -0.0102169, 0.0032264, - 0.0362553, -0.0668604, 0.0331445, -0.0145461, 0.0045900, - 0.9264112, -0.2961286, 0.1255338, -0.0501783, 0.0155741, - -0.0307091, 0.1372237, -0.0679702, 0.0287014, -0.0091541, - -0.0117065, 0.1717360, -0.1497605, 0.0880150, -0.0293672, - 0.0691396, 0.4551932, -0.1821582, 0.1139048, -0.0391077, - -0.0016270, 0.3565580, -0.2921268, 0.0238320, 0.0022333, - 0.0004401, -0.0011032, 0.9120836, -0.3681955, 0.1114915, - -0.0003527, 0.0016908, 0.3013310, -0.7526050, 0.2950714, - -0.0001386, 0.0005443, -0.0025622, -0.1628207, -0.0070789, - 0.0001768, -0.0008705, 0.0082201, 1.6233489, -0.7981527, - 0.0000923, -0.0002815, 0.0004739, 0.0052523, -0.3499030, - -0.0000792, 0.0002209, -0.0003649, -0.0055635, 1.4187924, - 0.0000334, -0.0000989, 0.0001441, -0.0001872, 0.0752041}, + 0.0236719, 0.0362553, 0.9264112, -0.0307091, -0.0117065, + 0.0691396, -0.0016270, 0.0004401, -0.0003527, -0.0001386, + 0.0001768, 0.0000923, -0.0000792, 0.0000334, -0.0483387, + -0.0668604, -0.2961286, 0.1372237, 0.1717360, 0.4551932, + 0.3565580, -0.0011032, 0.0016908, 0.0005443, -0.0008705, + -0.0002815, 0.0002209, -0.0000989, 0.0236122, 0.0331445, + 0.1255338, -0.0679702, -0.1497605, -0.1821582, -0.2921268, + 0.9120836, 0.3013310, -0.0025622, 0.0082201, 0.0004739, + -0.0003649, 0.0001441, -0.0102169, -0.0145461, -0.0501783, + 0.0287014, 0.0880150, 0.1139048, 0.0238320, -0.3681955, + -0.7526050, -0.1628207, 1.6233489, 0.0052523, -0.0055635, + -0.0001872, 0.0032264, 0.0045900, 0.0155741, -0.0091541, + -0.0293672, -0.0391077, 0.0022333, 0.1114915, 0.2950714, + -0.0070789, -0.7981527, -0.3499030, 1.4187924, 0.0752041}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -1823,13 +1823,13 @@ static const std::map k99l_cation{ 3.784492, 2.316428, 1.009785}, std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, std::vector{ - -0.0040050, 0.0032859, -0.0016951, -0.0091336, 0.0073964, - -0.0038277, 0.3484572, -0.1625861, 0.0626702, 0.3512090, - -0.0962222, 0.0112120, 0.1627990, -0.2176192, 0.1316264, - 0.2293541, -0.0440209, -0.0287739, 0.0059663, 0.7081094, - -0.2503335, -0.0010867, 0.4107727, -0.5074785, 0.0001524, - 0.0073977, 0.4202982, -0.0001351, -0.0016141, 0.8439390, - 0.0000102, 0.0001247, 0.0045077}, + -0.0040050, -0.0091336, 0.3484572, 0.3512090, 0.1627990, + 0.2293541, 0.0059663, -0.0010867, 0.0001524, -0.0001351, + 0.0000102, 0.0032859, 0.0073964, -0.1625861, -0.0962222, + -0.2176192, -0.0440209, 0.7081094, 0.4107727, 0.0073977, + -0.0016141, 0.0001247, -0.0016951, -0.0038277, 0.0626702, + 0.0112120, 0.1316264, -0.0287739, -0.2503335, -0.5074785, + 0.4202982, 0.8439390, 0.0045077}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1838,11 +1838,11 @@ static const std::map k99l_cation{ 2.437104, 1.563023, 1.009785}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, std::vector{ - 0.0021140, -0.0004487, 0.0084309, -0.0017880, 0.0224561, - -0.0027313, 0.3910834, -0.1324984, 0.2796358, -0.0728155, - 0.2781394, -0.1238812, 0.1264591, -0.0826318, 0.0094279, - 0.2762275, -0.0002445, 0.5334157, 0.0000699, 0.3622873, - -0.0000092, 0.0072198}, + 0.0021140, 0.0084309, 0.0224561, 0.3910834, 0.2796358, + 0.2781394, 0.1264591, 0.0094279, -0.0002445, 0.0000699, + -0.0000092, -0.0004487, -0.0017880, -0.0027313, -0.1324984, + -0.0728155, -0.1238812, -0.0826318, 0.2762275, 0.5334157, + 0.3622873, 0.0072198}, std::vector{5, 5}, std::vector{5, 0})})}, {44, SlaterTypeAtom( @@ -1862,17 +1862,17 @@ static const std::map k99l_cation{ 2.734310, 1.167416}, std::vector{2, 3, 1, 3, 3, 4, 2, 4, 3, 4, 3, 3, 2, 2}, std::vector{ - 0.1791679, 0.1232829, 0.0542101, -0.0206093, 0.1480122, - 0.1019294, 0.0446273, -0.0170118, 0.6392339, 0.2047137, - 0.0872987, -0.0350962, 0.0968192, 0.1686445, 0.0775141, - -0.0283774, -0.1003045, 0.2730322, 0.0836706, -0.0232034, - -0.0723659, 0.1754813, -0.0487716, 0.0207137, 0.1736176, - -1.6089906, -0.7274971, 0.2561544, -0.0118142, -0.0191037, - -0.0568524, -0.0968665, 0.0115280, -0.0050933, 0.5378679, - 0.0446249, -0.0048459, 0.0008659, 0.2447690, -0.2330848, - 0.0006163, -0.0001650, 0.4602255, -0.6621862, -0.0000265, - 0.0001837, 0.0056119, 0.5327631, 0.0000143, -0.0000222, - 0.0002202, 0.8273787, -0.0000006, 0.0000029, 0.0000512, + 0.1791679, 0.1480122, 0.6392339, 0.0968192, -0.1003045, + -0.0723659, 0.1736176, -0.0118142, 0.0115280, -0.0048459, + 0.0006163, -0.0000265, 0.0000143, -0.0000006, 0.1232829, + 0.1019294, 0.2047137, 0.1686445, 0.2730322, 0.1754813, + -1.6089906, -0.0191037, -0.0050933, 0.0008659, -0.0001650, + 0.0001837, -0.0000222, 0.0000029, 0.0542101, 0.0446273, + 0.0872987, 0.0775141, 0.0836706, -0.0487716, -0.7274971, + -0.0568524, 0.5378679, 0.2447690, 0.4602255, 0.0056119, + 0.0002202, 0.0000512, -0.0206093, -0.0170118, -0.0350962, + -0.0283774, -0.0232034, 0.0207137, 0.2561544, -0.0968665, + 0.0446249, -0.2330848, -0.6621862, 0.5327631, 0.8273787, 0.0014500}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1882,13 +1882,13 @@ static const std::map k99l_cation{ 4.046388, 2.387330, 1.167416}, std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, std::vector{ - -0.0045575, 0.0036738, -0.0019418, -0.0099379, 0.0079666, - -0.0042299, 0.3326425, -0.1570746, 0.0615651, 0.2991799, - -0.0846934, 0.0103489, 0.2394590, -0.2252312, 0.1271941, - 0.2232088, -0.0648898, -0.0160576, 0.0058703, 0.7031403, - -0.2431654, -0.0011210, 0.4205376, -0.5306555, 0.0001290, - 0.0084384, 0.4079783, -0.0001297, -0.0013621, 0.8641498, - 0.0000105, 0.0002325, 0.0068259}, + -0.0045575, -0.0099379, 0.3326425, 0.2991799, 0.2394590, + 0.2232088, 0.0058703, -0.0011210, 0.0001290, -0.0001297, + 0.0000105, 0.0036738, 0.0079666, -0.1570746, -0.0846934, + -0.2252312, -0.0648898, 0.7031403, 0.4205376, 0.0084384, + -0.0013621, 0.0002325, -0.0019418, -0.0042299, 0.0615651, + 0.0103489, 0.1271941, -0.0160576, -0.2431654, -0.5306555, + 0.4079783, 0.8641498, 0.0068259}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1897,11 +1897,11 @@ static const std::map k99l_cation{ 2.413988, 1.540748, 1.167416}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, std::vector{ - 0.0024453, -0.0005226, 0.0091216, -0.0019431, 0.0274107, - -0.0039495, 0.4012721, -0.1363980, 0.2630635, -0.0608944, - 0.2932569, -0.1420706, 0.1116493, -0.0548364, 0.0059421, - 0.3354492, 0.0003510, 0.4785517, 0.0001443, 0.3262991, - 0.0000460, 0.0456467}, + 0.0024453, 0.0091216, 0.0274107, 0.4012721, 0.2630635, + 0.2932569, 0.1116493, 0.0059421, 0.0003510, 0.0001443, + 0.0000460, -0.0005226, -0.0019431, -0.0039495, -0.1363980, + -0.0608944, -0.1420706, -0.0548364, 0.3354492, 0.4785517, + 0.3262991, 0.0456467}, std::vector{5, 5}, std::vector{5, 2})})}, {45, SlaterTypeAtom( @@ -1921,17 +1921,17 @@ static const std::map k99l_cation{ 3.009481, 1.204957}, std::vector{2, 3, 1, 4, 2, 2, 3, 3, 3, 3, 4, 3, 3, 2}, std::vector{ - 0.1071012, -0.0449481, 0.0209247, -0.0092449, 0.1086305, - -0.0449612, 0.0207145, -0.0089484, 0.6578003, -0.2110404, - 0.0905210, -0.0368527, -0.0853189, 0.0640321, -0.0372273, - 0.0202779, 0.4541279, -0.0045013, -0.2116931, 0.1937841, - -0.2336741, -0.0130796, 0.3338979, -0.3027790, 0.0498724, - 0.6072363, -0.4445570, 0.2620081, -0.0012238, 0.3892791, - -0.3220519, 0.1230201, 0.0000119, 0.0104256, 1.0094401, - -0.2871978, -0.0000255, -0.0065134, 0.2256024, -0.8202565, - 0.0000114, 0.0026522, -0.0193837, 0.3925951, 0.0000037, - -0.0003493, 0.0028580, 0.8845411, -0.0000007, 0.0000600, - 0.0005811, 0.3109005, 0.0000001, -0.0000057, 0.0000010, + 0.1071012, 0.1086305, 0.6578003, -0.0853189, 0.4541279, + -0.2336741, 0.0498724, -0.0012238, 0.0000119, -0.0000255, + 0.0000114, 0.0000037, -0.0000007, 0.0000001, -0.0449481, + -0.0449612, -0.2110404, 0.0640321, -0.0045013, -0.0130796, + 0.6072363, 0.3892791, 0.0104256, -0.0065134, 0.0026522, + -0.0003493, 0.0000600, -0.0000057, 0.0209247, 0.0207145, + 0.0905210, -0.0372273, -0.2116931, 0.3338979, -0.4445570, + -0.3220519, 1.0094401, 0.2256024, -0.0193837, 0.0028580, + 0.0005811, 0.0000010, -0.0092449, -0.0089484, -0.0368527, + 0.0202779, 0.1937841, -0.3027790, 0.2620081, 0.1230201, + -0.2871978, -0.8202565, 0.3925951, 0.8845411, 0.3109005, 0.0011770}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1941,13 +1941,13 @@ static const std::map k99l_cation{ 4.257851, 2.495199, 1.204957}, std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, std::vector{ - -0.0046486, 0.0037822, -0.0020453, -0.0101311, 0.0081678, - -0.0044258, 0.3298160, -0.1572347, 0.0627652, 0.2440335, - -0.0585198, -0.0003663, 0.2846288, -0.2344154, 0.1288607, - 0.2367650, -0.0921999, -0.0002297, 0.0049117, 0.7075393, - -0.2478958, -0.0006557, 0.4221176, -0.5507291, -0.0000520, - 0.0088603, 0.4114183, -0.0000224, -0.0011526, 0.8739274, - -0.0000047, 0.0002251, 0.0069339}, + -0.0046486, -0.0101311, 0.3298160, 0.2440335, 0.2846288, + 0.2367650, 0.0049117, -0.0006557, -0.0000520, -0.0000224, + -0.0000047, 0.0037822, 0.0081678, -0.1572347, -0.0585198, + -0.2344154, -0.0921999, 0.7075393, 0.4221176, 0.0088603, + -0.0011526, 0.0002251, -0.0020453, -0.0044258, 0.0627652, + -0.0003663, 0.1288607, -0.0002297, -0.2478958, -0.5507291, + 0.4114183, 0.8739274, 0.0069339}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1956,11 +1956,11 @@ static const std::map k99l_cation{ 2.482661, 1.589713, 1.204957}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, std::vector{ - 0.0027216, -0.0005770, 0.0101854, -0.0021640, 0.0352336, - -0.0051951, 0.4024365, -0.1456529, 0.2370888, -0.0459645, - 0.3083209, -0.1634305, 0.1108499, -0.0402472, 0.0045969, - 0.3670030, 0.0007399, 0.4704867, 0.0000766, 0.3057563, - 0.0001085, 0.0377505}, + 0.0027216, 0.0101854, 0.0352336, 0.4024365, 0.2370888, + 0.3083209, 0.1108499, 0.0045969, 0.0007399, 0.0000766, + 0.0001085, -0.0005770, -0.0021640, -0.0051951, -0.1456529, + -0.0459645, -0.1634305, -0.0402472, 0.3670030, 0.4704867, + 0.3057563, 0.0377505}, std::vector{5, 5}, std::vector{5, 3})})}, {46, SlaterTypeAtom( @@ -1980,17 +1980,17 @@ static const std::map k99l_cation{ 2.953575, 1.242716}, std::vector{2, 3, 1, 3, 3, 4, 2, 4, 3, 4, 3, 3, 2, 2}, std::vector{ - 0.2018204, -0.0970988, 0.0500081, -0.0214682, 0.1537354, - -0.0726376, 0.0375038, -0.0160120, 0.5795954, -0.1862663, - 0.0803352, -0.0330746, 0.1546098, -0.1141952, 0.0639958, - -0.0282879, 0.0067230, -0.0228669, 0.0791030, -0.0420370, - 0.0027647, 0.0825778, 0.0245298, -0.0243930, -0.0033387, - 1.0300181, -0.7038575, 0.3099391, 0.0033351, 0.0115603, - 0.1983130, -0.1549859, -0.0043117, 0.0188292, -0.1920318, - 0.2187004, 0.0016088, -0.0026725, 0.5880246, -0.2442546, - -0.0002634, 0.0004227, 0.5696696, -0.8014019, 0.0000391, - -0.0002288, 0.0067751, 0.5353046, -0.0000210, 0.0000387, - 0.0001840, 0.8457249, 0.0000013, -0.0000040, 0.0000600, + 0.2018204, 0.1537354, 0.5795954, 0.1546098, 0.0067230, + 0.0027647, -0.0033387, 0.0033351, -0.0043117, 0.0016088, + -0.0002634, 0.0000391, -0.0000210, 0.0000013, -0.0970988, + -0.0726376, -0.1862663, -0.1141952, -0.0228669, 0.0825778, + 1.0300181, 0.0115603, 0.0188292, -0.0026725, 0.0004227, + -0.0002288, 0.0000387, -0.0000040, 0.0500081, 0.0375038, + 0.0803352, 0.0639958, 0.0791030, 0.0245298, -0.7038575, + 0.1983130, -0.1920318, 0.5880246, 0.5696696, 0.0067751, + 0.0001840, 0.0000600, -0.0214682, -0.0160120, -0.0330746, + -0.0282879, -0.0420370, -0.0243930, 0.3099391, -0.1549859, + 0.2187004, -0.2442546, -0.8014019, 0.5353046, 0.8457249, 0.0016595}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2000,13 +2000,13 @@ static const std::map k99l_cation{ 4.449596, 2.601753, 1.242716}, std::vector{2, 3, 2, 3, 3, 3, 3, 3, 3, 2, 2}, std::vector{ - -0.0103460, 0.0094480, -0.0056890, -0.0177789, 0.0162023, - -0.0097711, 0.3264580, -0.1689295, 0.0740768, 0.0987869, - 0.0176015, -0.0363091, 0.3963705, -0.2734691, 0.1456666, - 0.2860596, -0.1405867, 0.0242189, 0.0073168, 0.7019128, - -0.2483983, -0.0017500, 0.4334627, -0.5705612, 0.0001995, - 0.0097966, 0.4142719, -0.0001796, -0.0012499, 0.8796408, - 0.0000143, 0.0002474, 0.0074480}, + -0.0103460, -0.0177789, 0.3264580, 0.0987869, 0.3963705, + 0.2860596, 0.0073168, -0.0017500, 0.0001995, -0.0001796, + 0.0000143, 0.0094480, 0.0162023, -0.1689295, 0.0176015, + -0.2734691, -0.1405867, 0.7019128, 0.4334627, 0.0097966, + -0.0012499, 0.0002474, -0.0056890, -0.0097711, 0.0740768, + -0.0363091, 0.1456666, 0.0242189, -0.2483983, -0.5705612, + 0.4142719, 0.8796408, 0.0074480}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2015,11 +2015,11 @@ static const std::map k99l_cation{ 2.560909, 1.630550, 1.242716}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, std::vector{ - 0.0025833, -0.0005500, 0.0097341, -0.0020708, 0.0335069, - -0.0047590, 0.4078367, -0.1523392, 0.2570812, -0.0490615, - 0.2709085, -0.1660975, 0.1207242, -0.0360650, 0.0067498, - 0.3893690, 0.0002826, 0.4753941, 0.0005217, 0.2870992, - -0.0000039, 0.0292005}, + 0.0025833, 0.0097341, 0.0335069, 0.4078367, 0.2570812, + 0.2709085, 0.1207242, 0.0067498, 0.0002826, 0.0005217, + -0.0000039, -0.0005500, -0.0020708, -0.0047590, -0.1523392, + -0.0490615, -0.1660975, -0.0360650, 0.3893690, 0.4753941, + 0.2870992, 0.0292005}, std::vector{5, 5}, std::vector{5, 4})})}, {47, SlaterTypeAtom( @@ -2039,17 +2039,17 @@ static const std::map k99l_cation{ 2.418015, 1.284773}, std::vector{1, 2, 2, 3, 4, 4, 2, 3, 3, 4, 2, 2, 1, 2}, std::vector{ - -0.3376442, 0.1086918, 0.0471120, -0.0222314, -0.0857809, - 0.0268566, 0.0117398, -0.0055849, -0.5008874, 0.2053896, - 0.0909734, -0.0431802, -0.1699084, 0.1182025, 0.0557643, - -0.0271832, 0.0127512, -0.0504422, -0.0130550, 0.0033385, - 0.0096268, -0.1351971, -0.0811930, 0.0420014, -0.0472836, - -0.5191002, -0.2828634, 0.1416154, 0.0025700, -0.4343667, - -0.4314174, 0.2702443, -0.0003137, -0.0159702, 0.2386286, - 0.3210625, 0.0002702, 0.0023666, 0.4161500, -0.1154766, - -0.0001834, -0.0002726, 0.6169098, -1.7400495, 0.0000255, - 0.0002857, 0.0022902, 1.0643406, -0.0000268, -0.0001337, - 0.0022665, 0.6623517, 0.0000007, 0.0000029, -0.0000292, + -0.3376442, -0.0857809, -0.5008874, -0.1699084, 0.0127512, + 0.0096268, -0.0472836, 0.0025700, -0.0003137, 0.0002702, + -0.0001834, 0.0000255, -0.0000268, 0.0000007, 0.1086918, + 0.0268566, 0.2053896, 0.1182025, -0.0504422, -0.1351971, + -0.5191002, -0.4343667, -0.0159702, 0.0023666, -0.0002726, + 0.0002857, -0.0001337, 0.0000029, 0.0471120, 0.0117398, + 0.0909734, 0.0557643, -0.0130550, -0.0811930, -0.2828634, + -0.4314174, 0.2386286, 0.4161500, 0.6169098, 0.0022902, + 0.0022665, -0.0000292, -0.0222314, -0.0055849, -0.0431802, + -0.0271832, 0.0033385, 0.0420014, 0.1416154, 0.2702443, + 0.3210625, -0.1154766, -1.7400495, 1.0643406, 0.6623517, 0.0000744}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2059,13 +2059,13 @@ static const std::map k99l_cation{ 3.372303, 2.438419, 1.284773}, std::vector{2, 3, 4, 2, 3, 3, 3, 2, 2, 2, 2}, std::vector{ - 0.0097705, 0.0394441, -0.0279194, 0.0359924, 0.0790464, - -0.0544000, 0.0397502, 0.0725368, -0.0497524, -0.9205467, - -0.6129768, 0.3012743, -0.1879899, -0.0734110, -0.0221252, - -0.0026539, 0.7816821, -0.3215567, -0.0004771, 0.3350763, - -0.6653775, 0.0008558, 0.0213847, 0.0392216, -0.0003739, - -0.0005927, 0.9617731, 0.0001694, 0.0011472, 0.4334011, - -0.0000112, -0.0000017, 0.0027405}, + 0.0097705, 0.0359924, 0.0397502, -0.9205467, -0.1879899, + -0.0026539, -0.0004771, 0.0008558, -0.0003739, 0.0001694, + -0.0000112, 0.0394441, 0.0790464, 0.0725368, -0.6129768, + -0.0734110, 0.7816821, 0.3350763, 0.0213847, -0.0005927, + 0.0011472, -0.0000017, -0.0279194, -0.0544000, -0.0497524, + 0.3012743, -0.0221252, -0.3215567, -0.6653775, 0.0392216, + 0.9617731, 0.4334011, 0.0027405}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2074,11 +2074,11 @@ static const std::map k99l_cation{ 2.645050, 1.700613, 1.284773}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, std::vector{ - 0.0026889, -0.0005740, 0.0100888, -0.0021493, 0.0361618, - -0.0052381, 0.4167390, -0.1608625, 0.2373092, -0.0337440, - 0.2746241, -0.1832996, 0.1236067, -0.0286646, 0.0050200, - 0.4128593, 0.0000264, 0.4652739, -0.0000600, 0.2726433, - 0.0000366, 0.0285072}, + 0.0026889, 0.0100888, 0.0361618, 0.4167390, 0.2373092, + 0.2746241, 0.1236067, 0.0050200, 0.0000264, -0.0000600, + 0.0000366, -0.0005740, -0.0021493, -0.0052381, -0.1608625, + -0.0337440, -0.1832996, -0.0286646, 0.4128593, 0.4652739, + 0.2726433, 0.0285072}, std::vector{5, 5}, std::vector{5, 5})})}, {48, SlaterTypeAtom( @@ -2098,20 +2098,20 @@ static const std::map k99l_cation{ 1.385266, 1.047220}, std::vector{2, 3, 1, 3, 3, 4, 2, 4, 4, 1, 2, 2, 1, 2}, std::vector{ - -0.0811541, 0.0570071, 0.0236004, -0.0055631, 0.0008701, - -0.0773673, 0.0527000, 0.0212958, -0.0051236, 0.0008094, - -0.7640362, 0.2488285, 0.0759775, -0.0159578, 0.0022237, - -0.1286896, 0.1089940, 0.0499728, -0.0119079, 0.0019371, - -0.0079223, 0.0371403, 0.0798285, -0.0298952, 0.0068381, - 0.0018591, -0.0866111, -0.0014448, -0.0071460, 0.0030443, - -0.0009174, -1.0207322, -1.0684982, 0.6089006, -0.1830231, - -0.0000772, 0.0083822, 0.5290895, -0.3085116, 0.0890768, - -0.0000735, 0.0099951, 0.1788734, -0.4956554, 0.1813758, - 0.0004519, -0.0590514, 0.7400275, -0.6916589, 0.2924009, - -0.0000123, 0.0011059, 0.0060670, 1.4790337, -0.3264096, - 0.0000082, -0.0008453, -0.0009327, 0.0869634, -0.0459377, - -0.0000055, 0.0005878, 0.0005805, -0.0105546, -0.6097235, - 0.0000006, -0.0000643, -0.0000650, 0.0012931, 1.4029963}, + -0.0811541, -0.0773673, -0.7640362, -0.1286896, -0.0079223, + 0.0018591, -0.0009174, -0.0000772, -0.0000735, 0.0004519, + -0.0000123, 0.0000082, -0.0000055, 0.0000006, 0.0570071, + 0.0527000, 0.2488285, 0.1089940, 0.0371403, -0.0866111, + -1.0207322, 0.0083822, 0.0099951, -0.0590514, 0.0011059, + -0.0008453, 0.0005878, -0.0000643, 0.0236004, 0.0212958, + 0.0759775, 0.0499728, 0.0798285, -0.0014448, -1.0684982, + 0.5290895, 0.1788734, 0.7400275, 0.0060670, -0.0009327, + 0.0005805, -0.0000650, -0.0055631, -0.0051236, -0.0159578, + -0.0119079, -0.0298952, -0.0071460, 0.6089006, -0.3085116, + -0.4956554, -0.6916589, 1.4790337, 0.0869634, -0.0105546, + 0.0012931, 0.0008701, 0.0008094, 0.0022237, 0.0019371, + 0.0068381, 0.0030443, -0.1830231, 0.0890768, 0.1813758, + 0.2924009, -0.3264096, -0.0459377, -0.6097235, 1.4029963}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -2121,13 +2121,13 @@ static const std::map k99l_cation{ 3.469794, 2.496341, 1.047220}, std::vector{2, 3, 4, 2, 3, 3, 4, 2, 2, 2, 2}, std::vector{ - 0.0930886, 0.1233108, -0.0816099, 0.1822696, 0.2239033, - -0.1466644, 0.1367408, 0.1667356, -0.1090997, -1.2344683, - -0.9822888, 0.5897455, -0.1942605, -0.1244708, 0.0959116, - 0.0258144, 0.1402810, 0.2344330, -0.0121504, 0.2932974, - -0.0489109, 0.0049171, 0.7745982, -1.2885544, -0.0001556, - 0.0050509, 1.0973628, 0.0001252, -0.0001734, 0.3406406, - -0.0000083, 0.0000184, 0.0009110}, + 0.0930886, 0.1822696, 0.1367408, -1.2344683, -0.1942605, + 0.0258144, -0.0121504, 0.0049171, -0.0001556, 0.0001252, + -0.0000083, 0.1233108, 0.2239033, 0.1667356, -0.9822888, + -0.1244708, 0.1402810, 0.2932974, 0.7745982, 0.0050509, + -0.0001734, 0.0000184, -0.0816099, -0.1466644, -0.1090997, + 0.5897455, 0.0959116, 0.2344330, -0.0489109, -1.2885544, + 1.0973628, 0.3406406, 0.0009110}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2136,11 +2136,11 @@ static const std::map k99l_cation{ 2.707643, 1.782312, 1.047220}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, std::vector{ - 0.0030242, -0.0006672, 0.0107823, -0.0023771, 0.0418654, - -0.0065555, 0.4139823, -0.1724647, 0.2229933, -0.0268978, - 0.2944709, -0.2084554, 0.1127872, -0.0079414, 0.0048100, - 0.4528905, -0.0003696, 0.4862047, 0.0001149, 0.2195409, - -0.0000185, 0.0012032}, + 0.0030242, 0.0107823, 0.0418654, 0.4139823, 0.2229933, + 0.2944709, 0.1127872, 0.0048100, -0.0003696, 0.0001149, + -0.0000185, -0.0006672, -0.0023771, -0.0065555, -0.1724647, + -0.0268978, -0.2084554, -0.0079414, 0.4528905, 0.4862047, + 0.2195409, 0.0012032}, std::vector{5, 5}, std::vector{5, 5})})}, {49, SlaterTypeAtom( @@ -2160,24 +2160,24 @@ static const std::map k99l_cation{ 1.102125, 1.101866}, std::vector{1, 3, 1, 4, 3, 2, 3, 4, 2, 3, 2, 2, 2, 3}, std::vector{ - 0.0225622, 0.0424295, -0.0185522, 0.0078652, - -0.0022556, -0.0251208, -0.0419670, 0.0188962, - -0.0081027, 0.0023498, -0.9772211, -0.3896011, - 0.1705401, -0.0728895, 0.0209596, 0.0289174, - 0.0977759, -0.0316202, 0.0111993, -0.0028375, - 0.0272873, 0.4128459, -0.4535252, 0.1839230, - -0.0463873, -0.0789229, 0.5572575, -0.3896646, - 0.0450938, 0.0162177, 0.0042432, 0.2019082, - -0.4212742, -0.2835875, 0.1976860, 0.0033340, - 0.0475135, 0.3027331, -0.3817589, 0.1802430, - -0.0093935, -0.1836872, 1.0506147, 0.2480278, - -0.2569267, -0.0004269, 0.0003397, 0.3833309, - -0.8810597, 0.2946737, 0.0000701, -0.0001917, - 0.0068814, 1.5508642, -0.5107810, -0.0000366, - 0.0000283, -0.0006935, 0.0521135, -0.4003841, - 0.0000178, -0.0000112, 0.0002494, -0.0045131, - 1.3109940, -0.0000095, 0.0000058, -0.0001245, - 0.0020230, -0.0268250}, + 0.0225622, -0.0251208, -0.9772211, 0.0289174, + 0.0272873, -0.0789229, 0.0042432, 0.0033340, + -0.0093935, -0.0004269, 0.0000701, -0.0000366, + 0.0000178, -0.0000095, 0.0424295, -0.0419670, + -0.3896011, 0.0977759, 0.4128459, 0.5572575, + 0.2019082, 0.0475135, -0.1836872, 0.0003397, + -0.0001917, 0.0000283, -0.0000112, 0.0000058, + -0.0185522, 0.0188962, 0.1705401, -0.0316202, + -0.4535252, -0.3896646, -0.4212742, 0.3027331, + 1.0506147, 0.3833309, 0.0068814, -0.0006935, + 0.0002494, -0.0001245, 0.0078652, -0.0081027, + -0.0728895, 0.0111993, 0.1839230, 0.0450938, + -0.2835875, -0.3817589, 0.2480278, -0.8810597, + 1.5508642, 0.0521135, -0.0045131, 0.0020230, + -0.0022556, 0.0023498, 0.0209596, -0.0028375, + -0.0463873, 0.0162177, 0.1976860, 0.1802430, + -0.2569267, 0.2946737, -0.5107810, -0.4003841, + 1.3109940, -0.0268250}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2187,13 +2187,13 @@ static const std::map k99l_cation{ 3.549498, 2.552364, 1.101866}, std::vector{2, 3, 4, 2, 3, 4, 3, 2, 2, 2, 2}, std::vector{ - -0.0909388, 0.1064506, -0.0694211, -0.1650134, 0.1820539, - -0.1176530, -0.1196953, 0.1331028, -0.0861515, 1.1571852, - -0.8648120, 0.5183644, 0.2275821, -0.1736606, 0.1336756, - 0.0108207, 0.2171920, -0.2111248, -0.0116668, 0.1747361, - 0.4518188, -0.0024982, 0.8160347, -1.3879291, -0.0000042, - 0.0064137, 1.2035959, -0.0000557, -0.0009129, 0.2463270, - 0.0000044, 0.0000457, 0.0015249}, + -0.0909388, -0.1650134, -0.1196953, 1.1571852, 0.2275821, + 0.0108207, -0.0116668, -0.0024982, -0.0000042, -0.0000557, + 0.0000044, 0.1064506, 0.1820539, 0.1331028, -0.8648120, + -0.1736606, 0.2171920, 0.1747361, 0.8160347, 0.0064137, + -0.0009129, 0.0000457, -0.0694211, -0.1176530, -0.0861515, + 0.5183644, 0.1336756, -0.2111248, 0.4518188, -1.3879291, + 1.2035959, 0.2463270, 0.0015249}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2202,11 +2202,11 @@ static const std::map k99l_cation{ 2.790643, 1.906550, 1.101866}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, std::vector{ - 0.0029839, -0.0006588, 0.0109443, -0.0024032, 0.0435709, - -0.0065789, 0.4111140, -0.1815204, 0.2482600, -0.0281663, - 0.2657584, -0.2247243, 0.1166268, 0.0103087, 0.0037044, - 0.4968198, -0.0001117, 0.4819633, -0.0000237, 0.1642165, - 0.0000110, 0.0004534}, + 0.0029839, 0.0109443, 0.0435709, 0.4111140, 0.2482600, + 0.2657584, 0.1166268, 0.0037044, -0.0001117, -0.0000237, + 0.0000110, -0.0006588, -0.0024032, -0.0065789, -0.1815204, + -0.0281663, -0.2247243, 0.0103087, 0.4968198, 0.4819633, + 0.1642165, 0.0004534}, std::vector{5, 5}, std::vector{5, 5})})}, {50, SlaterTypeAtom( @@ -2226,24 +2226,24 @@ static const std::map k99l_cation{ 1.223362, 1.007489}, std::vector{1, 3, 1, 4, 2, 3, 2, 4, 4, 4, 2, 3, 2, 3}, std::vector{ - 0.0124864, -0.0217228, -0.0111344, 0.0051986, - -0.0015760, -0.0182515, 0.0271544, 0.0144080, - -0.0068176, 0.0020403, -0.9646721, 0.3520699, - 0.1584502, -0.0696419, 0.0214149, -0.1045612, - 0.3603999, 0.1049425, -0.0272050, 0.0088905, - -0.1091101, -0.1956369, -0.1765178, 0.1156790, - -0.0379069, 0.1912018, -1.1417618, -0.6738057, - 0.3294724, -0.1060458, -0.0205536, -0.1009394, - 0.2762000, -0.3357313, 0.1219226, 0.0045282, - 0.0077124, 0.6536666, -0.4194236, 0.1418838, - -0.0018319, -0.0020932, 0.3415724, -0.6369924, - 0.2447101, -0.0007609, -0.0008070, -0.0240446, - 0.1425117, -0.0369251, 0.0013557, 0.0016930, - 0.0570387, 1.3447357, -0.6256212, -0.0000141, - -0.0000505, -0.0026985, 0.0582806, -0.3312875, - -0.0000075, -0.0000009, 0.0002340, -0.0009480, - 1.3114588, 0.0000030, 0.0000005, -0.0000763, - 0.0003428, -0.0021416}, + 0.0124864, -0.0182515, -0.9646721, -0.1045612, + -0.1091101, 0.1912018, -0.0205536, 0.0045282, + -0.0018319, -0.0007609, 0.0013557, -0.0000141, + -0.0000075, 0.0000030, -0.0217228, 0.0271544, + 0.3520699, 0.3603999, -0.1956369, -1.1417618, + -0.1009394, 0.0077124, -0.0020932, -0.0008070, + 0.0016930, -0.0000505, -0.0000009, 0.0000005, + -0.0111344, 0.0144080, 0.1584502, 0.1049425, + -0.1765178, -0.6738057, 0.2762000, 0.6536666, + 0.3415724, -0.0240446, 0.0570387, -0.0026985, + 0.0002340, -0.0000763, 0.0051986, -0.0068176, + -0.0696419, -0.0272050, 0.1156790, 0.3294724, + -0.3357313, -0.4194236, -0.6369924, 0.1425117, + 1.3447357, 0.0582806, -0.0009480, 0.0003428, + -0.0015760, 0.0020403, 0.0214149, 0.0088905, + -0.0379069, -0.1060458, 0.1219226, 0.1418838, + 0.2447101, -0.0369251, -0.6256212, -0.3312875, + 1.3114588, -0.0021416}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2254,17 +2254,17 @@ static const std::map k99l_cation{ 1.007489}, std::vector{2, 4, 2, 4, 3, 4, 4, 4, 2, 3, 3, 3, 2}, std::vector{ - 0.0005289, 0.0004188, -0.0002057, 0.0000578, -0.0067609, - -0.0051880, 0.0025475, -0.0007482, -0.3345510, -0.1548468, - 0.0614795, -0.0155703, 0.3463708, 0.1291665, -0.0398031, - 0.0083109, -1.0190694, -0.4463481, 0.1508946, -0.0341119, - -0.0459361, 0.1510796, -0.1248136, 0.0397016, -0.0046978, - 0.6032523, -0.3717340, 0.1078247, 0.0009738, 0.3548783, - -0.4784763, 0.1576803, -0.0004984, 0.0469112, 0.5401031, - -0.2588962, 0.0004422, -0.0150749, 0.6591199, -0.1324358, - -0.0001233, 0.0032913, 0.2173367, -0.3012657, 0.0000262, - -0.0004414, 0.0043666, -0.1896492, -0.0000057, 0.0000641, - 0.0008529, 1.3245401}, + 0.0005289, -0.0067609, -0.3345510, 0.3463708, -1.0190694, + -0.0459361, -0.0046978, 0.0009738, -0.0004984, 0.0004422, + -0.0001233, 0.0000262, -0.0000057, 0.0004188, -0.0051880, + -0.1548468, 0.1291665, -0.4463481, 0.1510796, 0.6032523, + 0.3548783, 0.0469112, -0.0150749, 0.0032913, -0.0004414, + 0.0000641, -0.0002057, 0.0025475, 0.0614795, -0.0398031, + 0.1508946, -0.1248136, -0.3717340, -0.4784763, 0.5401031, + 0.6591199, 0.2173367, 0.0043666, 0.0008529, 0.0000578, + -0.0007482, -0.0155703, 0.0083109, -0.0341119, 0.0397016, + 0.1078247, 0.1576803, -0.2588962, -0.1324358, -0.3012657, + -0.1896492, 1.3245401}, std::vector{3, 3, 3, 1}, std::vector{3, 3, 3, 0}), SlaterTypeAtomicShell( 2, @@ -2273,11 +2273,11 @@ static const std::map k99l_cation{ 2.990519, 2.048564, 1.007489}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, std::vector{ - 0.0023891, -0.0005217, 0.0089931, -0.0019606, 0.0325409, - -0.0040600, 0.4271672, -0.1926681, 0.2858794, -0.0125389, - 0.1879003, -0.2408208, 0.1500725, -0.0101906, 0.0055094, - 0.5000530, -0.0006521, 0.5149736, 0.0001205, 0.1335755, - -0.0000102, 0.0002978}, + 0.0023891, 0.0089931, 0.0325409, 0.4271672, 0.2858794, + 0.1879003, 0.1500725, 0.0055094, -0.0006521, 0.0001205, + -0.0000102, -0.0005217, -0.0019606, -0.0040600, -0.1926681, + -0.0125389, -0.2408208, -0.0101906, 0.5000530, 0.5149736, + 0.1335755, 0.0002978}, std::vector{5, 5}, std::vector{5, 5})})}, {51, SlaterTypeAtom( @@ -2297,20 +2297,20 @@ static const std::map k99l_cation{ 1.334874, 1.092702}, std::vector{1, 3, 1, 4, 2, 3, 2, 4, 4, 4, 2, 3, 2, 3}, std::vector{ - 0.0116119, -0.0214418, -0.0109649, 0.0052125, -0.0016623, - -0.0173849, 0.0272206, 0.0143562, -0.0069221, 0.0021770, - -0.9654298, 0.3529747, 0.1593518, -0.0710107, 0.0230051, - -0.1028935, 0.3540776, 0.1042361, -0.0253196, 0.0087925, - -0.1132982, -0.2089693, -0.1949356, 0.1352329, -0.0469837, - 0.1989488, -1.1061964, -0.6559897, 0.3253140, -0.1106717, - -0.0234098, -0.1136923, 0.2567280, -0.3311350, 0.1267670, - 0.0041248, 0.0054368, 0.6508623, -0.4201703, 0.1496132, - -0.0018054, -0.0019461, 0.3570156, -0.6425591, 0.2607673, - -0.0007638, -0.0008477, -0.0309854, 0.2119884, -0.0498818, - 0.0013815, 0.0017937, 0.0733090, 1.2468001, -0.6179784, - -0.0000274, -0.0000659, -0.0042461, 0.0778633, -0.3961626, - -0.0000066, -0.0000040, 0.0002261, -0.0001673, 1.3445521, - 0.0000026, 0.0000013, -0.0000733, 0.0001919, 0.0005651}, + 0.0116119, -0.0173849, -0.9654298, -0.1028935, -0.1132982, + 0.1989488, -0.0234098, 0.0041248, -0.0018054, -0.0007638, + 0.0013815, -0.0000274, -0.0000066, 0.0000026, -0.0214418, + 0.0272206, 0.3529747, 0.3540776, -0.2089693, -1.1061964, + -0.1136923, 0.0054368, -0.0019461, -0.0008477, 0.0017937, + -0.0000659, -0.0000040, 0.0000013, -0.0109649, 0.0143562, + 0.1593518, 0.1042361, -0.1949356, -0.6559897, 0.2567280, + 0.6508623, 0.3570156, -0.0309854, 0.0733090, -0.0042461, + 0.0002261, -0.0000733, 0.0052125, -0.0069221, -0.0710107, + -0.0253196, 0.1352329, 0.3253140, -0.3311350, -0.4201703, + -0.6425591, 0.2119884, 1.2468001, 0.0778633, -0.0001673, + 0.0001919, -0.0016623, 0.0021770, 0.0230051, 0.0087925, + -0.0469837, -0.1106717, 0.1267670, 0.1496132, 0.2607673, + -0.0498818, -0.6179784, -0.3961626, 1.3445521, 0.0005651}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2321,17 +2321,17 @@ static const std::map k99l_cation{ 1.092702}, std::vector{2, 4, 2, 4, 3, 4, 4, 4, 2, 3, 3, 3, 2}, std::vector{ - 0.0005603, 0.0004547, 0.0002303, 0.0000663, -0.0069856, - -0.0055788, -0.0028302, -0.0008089, -0.3343640, -0.1557195, - -0.0625881, -0.0172243, 0.3619419, 0.1264945, 0.0348453, - 0.0084699, -1.0308796, -0.4508831, -0.1507849, -0.0381096, - -0.0478185, 0.1484171, 0.1280222, 0.0420871, -0.0057128, - 0.6218901, 0.4043434, 0.1274679, 0.0013636, 0.3532486, - 0.4971943, 0.1719594, -0.0006235, 0.0342938, -0.5965134, - -0.2735728, 0.0004247, -0.0070916, -0.7336304, -0.2008144, - -0.0000690, 0.0009196, -0.1242625, -0.3239087, 0.0000572, - -0.0004752, -0.0020209, 0.2157742, -0.0000600, 0.0004829, - 0.0010183, 1.0076695}, + 0.0005603, -0.0069856, -0.3343640, 0.3619419, -1.0308796, + -0.0478185, -0.0057128, 0.0013636, -0.0006235, 0.0004247, + -0.0000690, 0.0000572, -0.0000600, 0.0004547, -0.0055788, + -0.1557195, 0.1264945, -0.4508831, 0.1484171, 0.6218901, + 0.3532486, 0.0342938, -0.0070916, 0.0009196, -0.0004752, + 0.0004829, 0.0002303, -0.0028302, -0.0625881, 0.0348453, + -0.1507849, 0.1280222, 0.4043434, 0.4971943, -0.5965134, + -0.7336304, -0.1242625, -0.0020209, 0.0010183, 0.0000663, + -0.0008089, -0.0172243, 0.0084699, -0.0381096, 0.0420871, + 0.1274679, 0.1719594, -0.2735728, -0.2008144, -0.3239087, + 0.2157742, 1.0076695}, std::vector{3, 3, 3, 2}, std::vector{3, 3, 3, 0}), SlaterTypeAtomicShell( 2, @@ -2340,11 +2340,11 @@ static const std::map k99l_cation{ 3.165614, 2.193029, 1.092702}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, std::vector{ - 0.0022794, -0.0005038, 0.0083947, -0.0018472, 0.0305705, - -0.0037541, 0.4190687, -0.1952983, 0.3222736, -0.0512190, - 0.1697066, -0.2330723, 0.1413863, 0.0132937, 0.0061150, - 0.5175289, -0.0012427, 0.5074630, 0.0002781, 0.1139282, - -0.0000296, 0.0004400}, + 0.0022794, 0.0083947, 0.0305705, 0.4190687, 0.3222736, + 0.1697066, 0.1413863, 0.0061150, -0.0012427, 0.0002781, + -0.0000296, -0.0005038, -0.0018472, -0.0037541, -0.1952983, + -0.0512190, -0.2330723, 0.0132937, 0.5175289, 0.5074630, + 0.1139282, 0.0004400}, std::vector{5, 5}, std::vector{5, 5})})}, {52, SlaterTypeAtom( @@ -2364,20 +2364,20 @@ static const std::map k99l_cation{ 1.441928, 1.173846}, std::vector{1, 3, 1, 4, 2, 3, 2, 4, 4, 4, 2, 3, 2, 3}, std::vector{ - 0.0123692, -0.0209484, -0.0107535, 0.0052518, -0.0017675, - -0.0178768, 0.0262496, 0.0138996, -0.0069153, 0.0023076, - -0.9638307, 0.3512243, 0.1591626, -0.0719797, 0.0243631, - -0.1092143, 0.3531079, 0.1047102, -0.0225034, 0.0073338, - -0.1331600, -0.2076912, -0.2115460, 0.1612041, -0.0597461, - 0.2310013, -1.0767087, -0.6258428, 0.3094931, -0.1093386, - -0.0294586, -0.1358250, 0.2231436, -0.3214480, 0.1297798, - 0.0039079, 0.0021674, 0.6393538, -0.4123160, 0.1515744, - -0.0017628, -0.0007888, 0.3837744, -0.6519567, 0.2773152, - -0.0006921, -0.0002739, -0.0347745, 0.2990226, -0.0663234, - 0.0012756, 0.0008198, 0.0851227, 1.1093529, -0.5781060, - -0.0000090, -0.0000534, -0.0043561, 0.1179949, -0.4801761, - -0.0000078, 0.0000002, 0.0000746, 0.0002796, 1.3736657, - 0.0000028, -0.0000007, -0.0000282, 0.0001624, 0.0041990}, + 0.0123692, -0.0178768, -0.9638307, -0.1092143, -0.1331600, + 0.2310013, -0.0294586, 0.0039079, -0.0017628, -0.0006921, + 0.0012756, -0.0000090, -0.0000078, 0.0000028, -0.0209484, + 0.0262496, 0.3512243, 0.3531079, -0.2076912, -1.0767087, + -0.1358250, 0.0021674, -0.0007888, -0.0002739, 0.0008198, + -0.0000534, 0.0000002, -0.0000007, -0.0107535, 0.0138996, + 0.1591626, 0.1047102, -0.2115460, -0.6258428, 0.2231436, + 0.6393538, 0.3837744, -0.0347745, 0.0851227, -0.0043561, + 0.0000746, -0.0000282, 0.0052518, -0.0069153, -0.0719797, + -0.0225034, 0.1612041, 0.3094931, -0.3214480, -0.4123160, + -0.6519567, 0.2990226, 1.1093529, 0.1179949, 0.0002796, + 0.0001624, -0.0017675, 0.0023076, 0.0243631, 0.0073338, + -0.0597461, -0.1093386, 0.1297798, 0.1515744, 0.2773152, + -0.0663234, -0.5781060, -0.4801761, 1.3736657, 0.0041990}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2388,17 +2388,17 @@ static const std::map k99l_cation{ 1.173846}, std::vector{2, 4, 2, 4, 3, 4, 4, 4, 2, 3, 3, 2, 3}, std::vector{ - 0.0006998, 0.0005841, -0.0003038, 0.0000899, -0.0072973, - -0.0060449, 0.0031386, -0.0008994, -0.3319198, -0.1558140, - 0.0637800, -0.0186065, 0.3218415, 0.1054918, -0.0264983, - 0.0071787, -0.9792461, -0.4286083, 0.1453117, -0.0393839, - -0.0657524, 0.1350201, -0.1238806, 0.0429125, -0.0051151, - 0.6209780, -0.4102726, 0.1380763, 0.0010890, 0.3549311, - -0.5042863, 0.1837167, -0.0004324, 0.0390623, 0.4845411, - -0.2471212, 0.0003078, -0.0052126, 0.8734083, -0.3016634, - -0.0000719, 0.0010431, 0.1064180, -0.4071339, 0.0000245, - -0.0002654, -0.0002962, 1.4106682, -0.0000132, 0.0001289, - 0.0003966, -0.1044193}, + 0.0006998, -0.0072973, -0.3319198, 0.3218415, -0.9792461, + -0.0657524, -0.0051151, 0.0010890, -0.0004324, 0.0003078, + -0.0000719, 0.0000245, -0.0000132, 0.0005841, -0.0060449, + -0.1558140, 0.1054918, -0.4286083, 0.1350201, 0.6209780, + 0.3549311, 0.0390623, -0.0052126, 0.0010431, -0.0002654, + 0.0001289, -0.0003038, 0.0031386, 0.0637800, -0.0264983, + 0.1453117, -0.1238806, -0.4102726, -0.5042863, 0.4845411, + 0.8734083, 0.1064180, -0.0002962, 0.0003966, 0.0000899, + -0.0008994, -0.0186065, 0.0071787, -0.0393839, 0.0429125, + 0.1380763, 0.1837167, -0.2471212, -0.3016634, -0.4071339, + 1.4106682, -0.1044193}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 0}), SlaterTypeAtomicShell( 2, @@ -2407,11 +2407,11 @@ static const std::map k99l_cation{ 3.251366, 2.176784, 1.173846}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, std::vector{ - 0.0028920, -0.0006035, 0.0103667, -0.0021475, 0.0448264, - -0.0058475, 0.4138810, -0.2132586, 0.1738343, 0.0194842, - 0.3117967, -0.2841288, 0.1361438, -0.0059267, 0.0045394, - 0.5698709, -0.0007452, 0.5068548, 0.0001132, 0.0665784, - -0.0000173, -0.0001401}, + 0.0028920, 0.0103667, 0.0448264, 0.4138810, 0.1738343, + 0.3117967, 0.1361438, 0.0045394, -0.0007452, 0.0001132, + -0.0000173, -0.0006035, -0.0021475, -0.0058475, -0.2132586, + 0.0194842, -0.2841288, -0.0059267, 0.5698709, 0.5068548, + 0.0665784, -0.0001401}, std::vector{5, 5}, std::vector{5, 5})})}, {53, SlaterTypeAtom( @@ -2431,20 +2431,20 @@ static const std::map k99l_cation{ 1.546919, 1.205350}, std::vector{1, 3, 1, 4, 2, 3, 2, 4, 4, 2, 4, 3, 2, 3}, std::vector{ - 0.0121177, -0.0207324, -0.0106515, 0.0052914, -0.0018596, - -0.0177550, 0.0264097, 0.0139807, -0.0070738, 0.0024700, - -0.9641131, 0.3516209, 0.1598894, -0.0732301, 0.0257338, - -0.1083059, 0.3594009, 0.1084710, -0.0211268, 0.0063415, - -0.1228957, -0.2008652, -0.2009195, 0.1880442, -0.0762878, - 0.2170969, -1.1069577, -0.6584985, 0.3547063, -0.1325452, - -0.0275157, -0.1214900, 0.2448272, -0.5368859, 0.2390178, - 0.0037404, 0.0029063, 0.7015212, -0.6231465, 0.2554965, - -0.0022116, -0.0013585, 0.3225209, -0.7957554, 0.3638283, - 0.0016139, 0.0012441, 0.0414924, 1.1441542, -0.5854768, - -0.0003047, -0.0000566, 0.0015184, 0.6729804, -0.2252477, - 0.0001247, 0.0000382, 0.0000342, 0.2182860, -0.6227461, - -0.0000133, -0.0000088, -0.0000710, 0.0005657, 1.3996221, - 0.0000040, 0.0000017, 0.0000021, 0.0001858, 0.0075751}, + 0.0121177, -0.0177550, -0.9641131, -0.1083059, -0.1228957, + 0.2170969, -0.0275157, 0.0037404, -0.0022116, 0.0016139, + -0.0003047, 0.0001247, -0.0000133, 0.0000040, -0.0207324, + 0.0264097, 0.3516209, 0.3594009, -0.2008652, -1.1069577, + -0.1214900, 0.0029063, -0.0013585, 0.0012441, -0.0000566, + 0.0000382, -0.0000088, 0.0000017, -0.0106515, 0.0139807, + 0.1598894, 0.1084710, -0.2009195, -0.6584985, 0.2448272, + 0.7015212, 0.3225209, 0.0414924, 0.0015184, 0.0000342, + -0.0000710, 0.0000021, 0.0052914, -0.0070738, -0.0732301, + -0.0211268, 0.1880442, 0.3547063, -0.5368859, -0.6231465, + -0.7957554, 1.1441542, 0.6729804, 0.2182860, 0.0005657, + 0.0001858, -0.0018596, 0.0024700, 0.0257338, 0.0063415, + -0.0762878, -0.1325452, 0.2390178, 0.2554965, 0.3638283, + -0.5854768, -0.2252477, -0.6227461, 1.3996221, 0.0075751}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2455,17 +2455,17 @@ static const std::map k99l_cation{ 1.205350}, std::vector{2, 4, 2, 4, 3, 4, 4, 4, 2, 3, 3, 2, 3}, std::vector{ - 0.0010124, 0.0007733, -0.0004060, 0.0001305, -0.0085561, - -0.0065209, 0.0034459, -0.0011021, -0.3288613, -0.1559999, - 0.0648998, -0.0193362, 0.3571027, 0.1214907, -0.0299992, - 0.0061948, -1.0193308, -0.4563591, 0.1575180, -0.0398059, - -0.0597356, 0.1279594, -0.1230928, 0.0498736, -0.0059199, - 0.5886482, -0.3891740, 0.1460453, 0.0017021, 0.3494954, - -0.4984535, 0.2017700, -0.0009544, 0.0829194, 0.2555826, - -0.1840762, 0.0003072, -0.0000684, 1.0065627, -0.3549652, - -0.0000671, 0.0004521, 0.1806590, -0.4357309, 0.0000137, - -0.0001155, 0.0026251, 1.2417183, -0.0000069, 0.0000335, - -0.0001878, 0.0589944}, + 0.0010124, -0.0085561, -0.3288613, 0.3571027, -1.0193308, + -0.0597356, -0.0059199, 0.0017021, -0.0009544, 0.0003072, + -0.0000671, 0.0000137, -0.0000069, 0.0007733, -0.0065209, + -0.1559999, 0.1214907, -0.4563591, 0.1279594, 0.5886482, + 0.3494954, 0.0829194, -0.0000684, 0.0004521, -0.0001155, + 0.0000335, -0.0004060, 0.0034459, 0.0648998, -0.0299992, + 0.1575180, -0.1230928, -0.3891740, -0.4984535, 0.2555826, + 1.0065627, 0.1806590, 0.0026251, -0.0001878, 0.0001305, + -0.0011021, -0.0193362, 0.0061948, -0.0398059, 0.0498736, + 0.1460453, 0.2017700, -0.1840762, -0.3549652, -0.4357309, + 1.2417183, 0.0589944}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 1}), SlaterTypeAtomicShell( 2, @@ -2474,9 +2474,9 @@ static const std::map k99l_cation{ 3.350299, 2.218200, 1.205350}, std::vector{3, 4, 4, 3, 4, 4, 4, 3, 3, 3, 3}, std::vector{ - 0.0027957, -0.0006319, 0.0097982, -0.0022166, 0.0419619, - -0.0063956, 0.4812522, -0.2515393, 0.0262984, 0.1121274, - 0.3922233, -0.3476807, 0.1348872, -0.0067565, 0.0025978, - 0.6285412, -0.0001471, 0.4680188, -0.0000723, 0.0448103, - 0.0000076, -0.0000061}, + 0.0027957, 0.0097982, 0.0419619, 0.4812522, 0.0262984, + 0.3922233, 0.1348872, 0.0025978, -0.0001471, -0.0000723, + 0.0000076, -0.0006319, -0.0022166, -0.0063956, -0.2515393, + 0.1121274, -0.3476807, -0.0067565, 0.6285412, 0.4680188, + 0.0448103, -0.0000061}, std::vector{5, 5}, std::vector{5, 5})})}}; diff --git a/include/integratorxx/atomic_densities/k99l_neutral.hpp b/include/integratorxx/atomic_densities/k99l_neutral.hpp index 419ce89..fc54e2f 100644 --- a/include/integratorxx/atomic_densities/k99l_neutral.hpp +++ b/include/integratorxx/atomic_densities/k99l_neutral.hpp @@ -47,9 +47,9 @@ static const std::map k99l_neutral{ 1.555772, 0.889955, 0.637402, 0.626614}, std::vector{1, 1, 1, 1, 1, 1, 2, 1}, std::vector{ - 0.0014270, 0.0002728, -0.0514718, -0.0059858, -0.1471640, - -0.0400549, -0.8105589, -0.0273618, -0.0077788, -0.1448297, - 0.0004098, -0.6053390, -0.0005029, 0.5955827, -0.0002691, + 0.0014270, -0.0514718, -0.1471640, -0.8105589, -0.0077788, + 0.0004098, -0.0005029, -0.0002691, 0.0002728, -0.0059858, + -0.0400549, -0.0273618, -0.1448297, -0.6053390, 0.5955827, 0.9979831}, std::vector{1, 1}, std::vector{1, 0})})}, {4, @@ -68,9 +68,9 @@ static const std::map k99l_neutral{ 2.349757, 1.406429, 0.821620, 0.786473}, std::vector{1, 1, 1, 1, 1, 1, 2, 1}, std::vector{ - -0.0024917, 0.0004442, 0.0314015, -0.0030990, 0.0849694, - -0.0367056, 0.8685562, 0.0138910, 0.0315855, -0.3598016, - -0.0035284, -0.2563459, -0.0004149, 0.2434108, 0.0012299, + -0.0024917, 0.0314015, 0.0849694, 0.8685562, 0.0315855, + -0.0035284, -0.0004149, 0.0012299, 0.0004442, -0.0030990, + -0.0367056, 0.0138910, -0.3598016, -0.2563459, 0.2434108, 1.1150995}, std::vector{1, 1}, std::vector{1, 1})})}, {5, @@ -89,9 +89,9 @@ static const std::map k99l_neutral{ 2.488602, 1.642523, 0.991698, 0.787218}, std::vector{2, 1, 2, 1, 1, 2, 1, 1}, std::vector{ - -0.0005529, -0.0001239, -0.2350117, 0.0122241, -0.1508924, - 0.0355967, -0.6421165, -0.1987214, -0.0011507, -0.5378967, - -0.0008611, -0.1199728, 0.0004712, 1.4382402, -0.0002323, + -0.0005529, -0.2350117, -0.1508924, -0.6421165, -0.0011507, + -0.0008611, 0.0004712, -0.0002323, -0.0001239, 0.0122241, + 0.0355967, -0.1987214, -0.5378967, -0.1199728, 1.4382402, 0.0299258}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( @@ -118,9 +118,9 @@ static const std::map k99l_neutral{ 3.276630, 2.270243, 1.192963, 0.930957}, std::vector{2, 1, 2, 1, 1, 2, 1, 1}, std::vector{ - -0.0005490, -0.0001371, -0.2240196, 0.0125129, -0.1458182, - 0.0314257, -0.6531614, -0.1900434, -0.0040799, -0.4731413, - -0.0011082, -0.0222123, -0.0002033, 1.2890026, -0.0000658, + -0.0005490, -0.2240196, -0.1458182, -0.6531614, -0.0040799, + -0.0011082, -0.0002033, -0.0000658, -0.0001371, 0.0125129, + 0.0314257, -0.1900434, -0.4731413, -0.0222123, 1.2890026, 0.0176521}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( @@ -147,9 +147,9 @@ static const std::map k99l_neutral{ 3.948957, 2.648617, 1.406521, 1.065447}, std::vector{2, 1, 2, 1, 1, 2, 1, 1}, std::vector{ - -0.0005456, -0.0001302, -0.1970483, 0.0186923, -0.1281924, - 0.0337130, -0.6885659, -0.2066322, -0.0102852, -0.4498099, - -0.0012032, 0.0126996, -0.0003913, 1.2313602, -0.0000291, + -0.0005456, -0.1970483, -0.1281924, -0.6885659, -0.0102852, + -0.0012032, -0.0003913, -0.0000291, -0.0001302, 0.0186923, + 0.0337130, -0.2066322, -0.4498099, 0.0126996, 1.2313602, 0.0261302}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( @@ -176,9 +176,9 @@ static const std::map k99l_neutral{ 4.804646, 2.785958, 1.606267, 1.124194}, std::vector{2, 1, 2, 1, 1, 2, 1, 1}, std::vector{ - -0.0004756, -0.0001236, -0.1852813, 0.0164417, -0.1195096, - 0.0288443, -0.6980503, -0.1793400, -0.0198704, -0.4384450, - -0.0014337, 0.0752410, -0.0000556, 1.1524847, -0.0001180, + -0.0004756, -0.1852813, -0.1195096, -0.6980503, -0.0198704, + -0.0014337, -0.0000556, -0.0001180, -0.0001236, 0.0164417, + 0.0288443, -0.1793400, -0.4384450, 0.0752410, 1.1524847, 0.0142550}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( @@ -205,9 +205,9 @@ static const std::map k99l_neutral{ 5.633450, 3.182099, 1.812284, 1.208319}, std::vector{2, 1, 2, 1, 1, 2, 1, 1}, std::vector{ - -0.0004697, -0.0001318, -0.1659861, 0.0120793, -0.1073798, - 0.0223256, -0.7181088, -0.1484346, -0.0291976, -0.4452401, - -0.0015668, 0.1053716, -0.0001671, 1.1104016, -0.0001024, + -0.0004697, -0.1659861, -0.1073798, -0.7181088, -0.0291976, + -0.0015668, -0.0001671, -0.0001024, -0.0001318, 0.0120793, + 0.0223256, -0.1484346, -0.4452401, 0.1053716, 1.1104016, 0.0133407}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( @@ -236,23 +236,27 @@ static const std::map k99l_neutral{ 1.304155}, std::vector{2, 1, 2, 1, 1, 2, 1, 1}, std::vector{ - -0.0005654, -0.0001682, - -0.1341233, 0.0046073, -0.0891954, - 0.0131200, -0.7527202, -0.1044881, -0.0417988, -0.4632619, - -0.0017244, 0.1258193, -0.0002064, 1.0809135, -0.0001014, - 0.0127644}, + -0.0005654, -0.1341233, + -0.0891954, -0.7527202, + -0.0417988, -0.0017244, + -0.0002064, -0.0001014, + -0.0001682, 0.0046073, 0.0131200, -0.1044881, + -0.4632619, 0.1258193, 1.0809135, 0.0127644}, std::vector{1, 1}, std::vector{1, 1}), SlaterTypeAtomicShell( 1, - std::vector{25.731219, 10.674843, 8.124569, 4.295590, - 2.648660, - 1.710436, - 1.304155}, + std::vector{ + 25.731219, + 10.674843, 8.124569, 4.295590, 2.648660, 1.710436, + 1.304155}, std::vector{3, 2, 3, 2, 2, 2, 2}, - std::vector{0.0000409, 0.0203038, 0.0340866, 0.2801866, - 0.3958489, 0.3203928, - 0.0510413}, - std::vector{3}, std::vector{3})})}, + std::vector{ + 0.0000409, 0.0203038, + 0.0340866, 0.2801866, + 0.3958489, 0.3203928, + 0.0510413}, + std::vector{3}, + std::vector{3})})}, {11, SlaterTypeAtom( 11, @@ -272,12 +276,12 @@ static const std::map k99l_neutral{ 0.603494}, std::vector{2, 1, 2, 1, 1, 2, 1, 1, 2, 1}, std::vector{ - 0.0004501, -0.0001077, 0.0000179, 0.1721192, 0.0260931, - -0.0024656, 0.1153891, 0.0324851, -0.0035309, 0.7194672, - -0.2370856, 0.0269246, 0.0130293, -0.5048822, 0.0833110, - 0.0021183, -0.0246135, -0.0077460, 0.0011034, 1.3396630, - -0.1263390, -0.0000575, 0.0054488, -0.3585874, -0.0000167, - 0.0010882, 0.8979831, 0.0000400, -0.0022657, 0.3366263}, + 0.0004501, 0.1721192, 0.1153891, 0.7194672, 0.0130293, + 0.0021183, 0.0011034, -0.0000575, -0.0000167, 0.0000400, + -0.0001077, 0.0260931, 0.0324851, -0.2370856, -0.5048822, + -0.0246135, 1.3396630, 0.0054488, 0.0010882, -0.0022657, + 0.0000179, -0.0024656, -0.0035309, 0.0269246, 0.0833110, + -0.0077460, -0.1263390, -0.3585874, 0.8979831, 0.3366263}, std::vector{1, 1, 1}, std::vector{1, 1, 0}), SlaterTypeAtomicShell( 1, @@ -306,12 +310,12 @@ static const std::map k99l_neutral{ 0.711410}, std::vector{2, 1, 2, 1, 1, 2, 1, 1, 2, 1}, std::vector{ - -0.0004360, 0.0001304, 0.0000306, -0.1729871, -0.0094505, - 0.0007143, -0.1169158, -0.0167113, -0.0009558, -0.7144360, - 0.1266857, 0.0081759, -0.0148335, 0.6252975, 0.1267181, - -0.0028713, 0.1486317, 0.0042013, -0.0011717, -1.4729320, - -0.0558535, 0.0000626, -0.0053579, -0.6244636, 0.0000076, - -0.0001472, 0.5390530, -0.0000173, 0.0003601, 0.7823663}, + -0.0004360, -0.1729871, -0.1169158, -0.7144360, -0.0148335, + -0.0028713, -0.0011717, 0.0000626, 0.0000076, -0.0000173, + 0.0001304, -0.0094505, -0.0167113, 0.1266857, 0.6252975, + 0.1486317, -1.4729320, -0.0053579, -0.0001472, 0.0003601, + 0.0000306, 0.0007143, -0.0009558, 0.0081759, 0.1267181, + 0.0042013, -0.0558535, -0.6244636, 0.5390530, 0.7823663}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -340,12 +344,12 @@ static const std::map k99l_neutral{ 0.647998}, std::vector{1, 1, 1, 2, 1, 2, 1, 1, 2, 1}, std::vector{ - 0.0016984, -0.0006857, -0.0001786, -0.0106334, 0.0030978, - 0.0007977, -0.9324788, 0.2903958, 0.0593803, -0.0712122, - 0.1788086, 0.0376137, -0.0047377, 0.4039318, 0.4131777, - -0.0037917, -0.1398263, 0.3590308, 0.0042404, -1.3388160, - -0.8526617, -0.0003400, -0.0020328, -0.8245610, -0.0000438, - 0.0001916, -0.6786038, 0.0000858, -0.0005141, 2.1291109}, + 0.0016984, -0.0106334, -0.9324788, -0.0712122, -0.0047377, + -0.0037917, 0.0042404, -0.0003400, -0.0000438, 0.0000858, + -0.0006857, 0.0030978, 0.2903958, 0.1788086, 0.4039318, + -0.1398263, -1.3388160, -0.0020328, 0.0001916, -0.0005141, + -0.0001786, 0.0007977, 0.0593803, 0.0376137, 0.4131777, + 0.3590308, -0.8526617, -0.8245610, -0.6786038, 2.1291109}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -354,10 +358,10 @@ static const std::map k99l_neutral{ 0.703112, 0.647998}, std::vector{2, 2, 2, 2, 2, 2, 2, 2, 2, 3}, std::vector{ - -0.0000924, 0.0000180, 0.0018114, -0.0003532, 0.0035228, - -0.0002071, 0.1462357, -0.0259716, 0.3034811, -0.0684621, - 0.5033633, -0.0224624, 0.0995579, -0.1694494, 0.0023526, - 0.3150565, -0.0008711, 0.7451950, 0.0002671, 0.0230875}, + -0.0000924, 0.0018114, 0.0035228, 0.1462357, 0.3034811, + 0.5033633, 0.0995579, 0.0023526, -0.0008711, 0.0002671, + 0.0000180, -0.0003532, -0.0002071, -0.0259716, -0.0684621, + -0.0224624, -0.1694494, 0.3150565, 0.7451950, 0.0230875}, std::vector{3, 1}, std::vector{3, 0})})}, {14, SlaterTypeAtom( @@ -378,14 +382,14 @@ static const std::map k99l_neutral{ 0.770863}, std::vector{1, 1, 1, 2, 1, 2, 1, 1, 1, 1}, std::vector{ - 0.0027330, 0.0010884, -0.0003241, -0.0101378, - -0.0032055, 0.0009458, -0.9311367, -0.2917220, - 0.0659012, -0.0745227, -0.1774382, 0.0416884, - -0.0042718, -0.3282571, 0.6266028, -0.0034503, - 0.3203634, 0.5323327, 0.0037882, 1.0983224, - -1.3386717, -0.0003537, 0.0013121, -0.8164418, - 0.0001180, 0.0012855, 1.6628928, -0.0000551, - -0.0003025, -0.0327784}, + 0.0027330, -0.0101378, -0.9311367, -0.0745227, + -0.0042718, -0.0034503, 0.0037882, -0.0003537, + 0.0001180, -0.0000551, 0.0010884, -0.0032055, + -0.2917220, -0.1774382, -0.3282571, 0.3203634, + 1.0983224, 0.0013121, 0.0012855, -0.0003025, + -0.0003241, 0.0009458, 0.0659012, 0.0416884, + 0.6266028, 0.5323327, -1.3386717, -0.8164418, + 1.6628928, -0.0327784}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -396,10 +400,10 @@ static const std::map k99l_neutral{ 0.770863}, std::vector{2, 2, 2, 2, 2, 2, 2, 2, 2, 3}, std::vector{ - -0.0000771, 0.0000186, 0.0019986, -0.0004618, 0.0027286, - 0.0010049, 0.1324846, -0.0298094, 0.2686232, -0.0732137, - 0.5215984, -0.0253179, 0.1236799, -0.2177402, 0.0026814, - 0.3957806, -0.0007868, 0.6899150, 0.0002433, 0.0234931}, + -0.0000771, 0.0019986, 0.0027286, 0.1324846, 0.2686232, + 0.5215984, 0.1236799, 0.0026814, -0.0007868, 0.0002433, + 0.0000186, -0.0004618, 0.0010049, -0.0298094, -0.0732137, + -0.0253179, -0.2177402, 0.3957806, 0.6899150, 0.0234931}, std::vector{3, 2}, std::vector{3, 0})})}, {15, SlaterTypeAtom( @@ -419,28 +423,24 @@ static const std::map k99l_neutral{ 0.885109}, std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1}, std::vector{ - -0.0003053, -0.0000832, 0.0000516, -0.2060038, - 0.0429022, 0.0230913, -0.1348631, 0.0434537, - 0.0169021, 0.1932441, 0.0832682, 0.0630092, - -0.8490745, -0.5222080, 0.1114601, -0.0023024, - 0.4398440, 0.1136681, 0.0004126, 0.6399510, - -0.1938357, -0.0001709, 0.0289095, -1.0898485, - 0.0000788, 0.0010930, 1.6678177, -0.0000352, - -0.0000757, -0.0576567}, + -0.0003053, -0.2060038, -0.1348631, 0.1932441, -0.8490745, + -0.0023024, 0.0004126, -0.0001709, 0.0000788, -0.0000352, + -0.0000832, 0.0429022, 0.0434537, 0.0832682, -0.5222080, + 0.4398440, 0.6399510, 0.0289095, 0.0010930, -0.0000757, + 0.0000516, 0.0230913, 0.0169021, 0.0630092, 0.1114601, + 0.1136681, -0.1938357, -1.0898485, 1.6678177, -0.0576567}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, - std::vector{ - 37.277335, 18.380101, - 10.933923, 9.369244, 5.290342, 3.672062, 3.427525, - 1.537478, 1.075424, - 0.885109}, + std::vector{37.277335, 18.380101, 10.933923, 9.369244, + 5.290342, 3.672062, 3.427525, 1.537478, + 1.075424, 0.885109}, std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2}, std::vector{ - -0.0000830, 0.0000233, -0.0037430, 0.0009662, 0.1235617, - -0.0317780, 0.0793192, -0.0258695, 0.5133664, -0.0918254, - -0.1399868, 0.0001315, 0.4681291, -0.2476404, 0.0021171, - 0.3847957, -0.0005972, 0.5829971, 0.0002485, 0.1655351}, + -0.0000830, -0.0037430, 0.1235617, 0.0793192, 0.5133664, + -0.1399868, 0.4681291, 0.0021171, -0.0005972, 0.0002485, + 0.0000233, 0.0009662, -0.0317780, -0.0258695, -0.0918254, + 0.0001315, -0.2476404, 0.3847957, 0.5829971, 0.1655351}, std::vector{3, 3}, std::vector{3, 0})})}, {16, SlaterTypeAtom( @@ -460,12 +460,12 @@ static const std::map k99l_neutral{ 0.935274}, std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1}, std::vector{ - -0.0003311, -0.0000964, 0.0000376, -0.2185996, 0.0340191, - 0.0034601, -0.1458971, 0.0353772, 0.0007431, 0.2712632, - 0.1313550, 0.0178604, -0.8952737, -0.5589279, 0.2001706, - -0.0006092, 0.5184366, 0.1462161, -0.0004666, 0.5633707, - -0.2861706, 0.0002312, 0.0316144, -1.0966241, 0.0000167, - 0.0018838, 1.6354332, 0.0000022, -0.0001474, 0.0090317}, + -0.0003311, -0.2185996, -0.1458971, 0.2712632, -0.8952737, + -0.0006092, -0.0004666, 0.0002312, 0.0000167, 0.0000022, + -0.0000964, 0.0340191, 0.0353772, 0.1313550, -0.5589279, + 0.5184366, 0.5633707, 0.0316144, 0.0018838, -0.0001474, + 0.0000376, 0.0034601, 0.0007431, 0.0178604, 0.2001706, + 0.1462161, -0.2861706, -1.0966241, 1.6354332, 0.0090317}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -474,10 +474,10 @@ static const std::map k99l_neutral{ 1.197266, 0.935274}, std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2}, std::vector{ - -0.0000773, 0.0000233, -0.0034844, 0.0009714, 0.1229454, - -0.0352972, 0.0714001, -0.0278951, 0.5908461, -0.0770693, - -0.1122147, 0.0839057, 0.3682991, -0.3602018, 0.0025488, - 0.4024984, 0.0001394, 0.5932585, 0.0002639, 0.1586131}, + -0.0000773, -0.0034844, 0.1229454, 0.0714001, 0.5908461, + -0.1122147, 0.3682991, 0.0025488, 0.0001394, 0.0002639, + 0.0000233, 0.0009714, -0.0352972, -0.0278951, -0.0770693, + 0.0839057, -0.3602018, 0.4024984, 0.5932585, 0.1586131}, std::vector{3, 3}, std::vector{3, 1})})}, {17, SlaterTypeAtom( @@ -497,12 +497,12 @@ static const std::map k99l_neutral{ 1.006380}, std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1}, std::vector{ - -0.0002524, -0.0000722, 0.0000402, -0.1814618, 0.0445893, - 0.0037577, -0.1155390, 0.0426753, 0.0006709, 0.2068512, - 0.0759190, 0.0227232, -0.9022700, -0.5277537, 0.1486623, - -0.0017631, 0.7717007, 0.0455228, 0.0004191, 0.3283319, - -0.4489641, -0.0000254, 0.0097044, -0.8603633, 0.0000530, - 0.0032987, 1.6497514, -0.0000081, -0.0004079, 0.0275982}, + -0.0002524, -0.1814618, -0.1155390, 0.2068512, -0.9022700, + -0.0017631, 0.0004191, -0.0000254, 0.0000530, -0.0000081, + -0.0000722, 0.0445893, 0.0426753, 0.0759190, -0.5277537, + 0.7717007, 0.3283319, 0.0097044, 0.0032987, -0.0004079, + 0.0000402, 0.0037577, 0.0006709, 0.0227232, 0.1486623, + 0.0455228, -0.4489641, -0.8603633, 1.6497514, 0.0275982}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -511,10 +511,10 @@ static const std::map k99l_neutral{ 1.296207, 1.006380}, std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2}, std::vector{ - -0.0000618, 0.0000198, -0.0032830, 0.0009768, 0.1185708, - -0.0369629, 0.0572152, -0.0262659, 0.6133383, -0.0707982, - -0.1362286, 0.1675670, 0.3818518, -0.4534267, 0.0021977, - 0.4593440, 0.0008173, 0.5677005, 0.0002335, 0.1293086}, + -0.0000618, -0.0032830, 0.1185708, 0.0572152, 0.6133383, + -0.1362286, 0.3818518, 0.0021977, 0.0008173, 0.0002335, + 0.0000198, 0.0009768, -0.0369629, -0.0262659, -0.0707982, + 0.1675670, -0.4534267, 0.4593440, 0.5677005, 0.1293086}, std::vector{3, 3}, std::vector{3, 2})})}, {18, SlaterTypeAtom( @@ -534,12 +534,12 @@ static const std::map k99l_neutral{ 1.087214}, std::vector{2, 1, 2, 2, 1, 2, 2, 1, 1, 1}, std::vector{ - -0.0002716, -0.0000726, 0.0000359, -0.1710204, 0.0279220, - -0.0112280, -0.1141106, 0.0286702, -0.0115130, 0.2067242, - 0.0504759, -0.0092934, -0.9132755, -0.4849957, 0.1752091, - -0.0023696, 0.8698150, -0.0561490, 0.0014535, 0.2352997, - -0.5300804, -0.0007953, 0.0088439, -0.6888917, 0.0001863, - 0.0035499, 1.6573375, -0.0000528, -0.0003098, 0.0288341}, + -0.0002716, -0.1710204, -0.1141106, 0.2067242, -0.9132755, + -0.0023696, 0.0014535, -0.0007953, 0.0001863, -0.0000528, + -0.0000726, 0.0279220, 0.0286702, 0.0504759, -0.4849957, + 0.8698150, 0.2352997, 0.0088439, 0.0035499, -0.0003098, + 0.0000359, -0.0112280, -0.0115130, -0.0092934, 0.1752091, + -0.0561490, -0.5300804, -0.6888917, 1.6573375, 0.0288341}, std::vector{1, 1, 1}, std::vector{1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -548,10 +548,10 @@ static const std::map k99l_neutral{ 1.412360, 1.087214}, std::vector{2, 3, 2, 3, 2, 3, 2, 2, 2, 2}, std::vector{ - -0.0000613, 0.0000202, -0.0031317, 0.0009789, 0.1112736, - -0.0362469, 0.0425036, -0.0220688, 0.6339220, -0.0797423, - -0.1615644, 0.2302612, 0.4032696, -0.5119924, 0.0011903, - 0.4891912, -0.0000900, 0.5535620, 0.0000414, 0.1126417}, + -0.0000613, -0.0031317, 0.1112736, 0.0425036, 0.6339220, + -0.1615644, 0.4032696, 0.0011903, -0.0000900, 0.0000414, + 0.0000202, 0.0009789, -0.0362469, -0.0220688, -0.0797423, + 0.2302612, -0.5119924, 0.4891912, 0.5535620, 0.1126417}, std::vector{3, 3}, std::vector{3, 3})})}, {19, SlaterTypeAtom( @@ -573,16 +573,16 @@ static const std::map k99l_neutral{ 0.555573, 0.543093}, std::vector{1, 3, 1, 3, 2, 2, 1, 1, 2, 1, 2, 1}, std::vector{ - -0.0021779, 0.0018667, -0.0004251, 0.0001342, 0.0160836, - -0.0102939, 0.0025019, -0.0007921, 0.8188097, -0.1600968, - 0.0524504, -0.0103128, -0.0820494, 0.0858637, -0.0473839, - 0.0069127, -0.2158247, 1.0427023, -0.0769891, 0.0276908, - -0.0516150, 0.4336528, -0.6445475, 0.0821168, 0.4738586, - -0.6297128, 0.2904986, -0.1213107, 0.0002719, 0.0197017, - -0.9094076, 0.7609340, 0.0022252, -0.0061072, 0.1553851, - 0.5911440, -0.0034121, 0.0119124, 1.7112623, -1.2959807, - -0.0000294, 0.0000855, 0.0002823, 1.4608731, 0.0000659, - -0.0002013, 0.0009316, -0.5367940}, + -0.0021779, 0.0160836, 0.8188097, -0.0820494, -0.2158247, + -0.0516150, 0.4738586, 0.0002719, 0.0022252, -0.0034121, + -0.0000294, 0.0000659, 0.0018667, -0.0102939, -0.1600968, + 0.0858637, 1.0427023, 0.4336528, -0.6297128, 0.0197017, + -0.0061072, 0.0119124, 0.0000855, -0.0002013, -0.0004251, + 0.0025019, 0.0524504, -0.0473839, -0.0769891, -0.6445475, + 0.2904986, -0.9094076, 0.1553851, 1.7112623, 0.0002823, + 0.0009316, 0.0001342, -0.0007921, -0.0103128, 0.0069127, + 0.0276908, 0.0821168, -0.1213107, 0.7609340, 0.5911440, + -1.2959807, 1.4608731, -0.5367940}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), SlaterTypeAtomicShell( 1, @@ -591,10 +591,10 @@ static const std::map k99l_neutral{ 1.290943, 0.543093}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, std::vector{ - 0.0000979, 0.0000354, 0.0031928, 0.0011040, -0.0866450, - -0.0153622, 0.0491453, 0.0620133, -0.6660660, -0.1765320, - -0.3268554, -0.3537264, 0.0071913, -0.3401560, -0.0110148, - 1.3735350, 0.0005219, 0.1055549, -0.0000095, 0.0010773}, + 0.0000979, 0.0031928, -0.0866450, 0.0491453, -0.6660660, + -0.3268554, 0.0071913, -0.0110148, 0.0005219, -0.0000095, + 0.0000354, 0.0011040, -0.0153622, 0.0620133, -0.1765320, + -0.3537264, -0.3401560, 1.3735350, 0.1055549, 0.0010773}, std::vector{3, 3}, std::vector{3, 3})})}, {20, SlaterTypeAtom( @@ -616,16 +616,16 @@ static const std::map k99l_neutral{ 0.648569, 0.625347}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, std::vector{ - 0.0014243, 0.0011968, -0.0003224, 0.0000534, -0.0129567, - -0.0080951, 0.0023876, -0.0004143, -0.8089442, -0.1512063, - 0.0513616, -0.0124182, 0.0880966, 0.0841105, -0.0422994, - 0.0122024, 0.2394273, 1.1633902, -0.1555700, 0.0109921, - -0.4761799, -0.6311882, 0.1971616, -0.0234364, 0.0057173, - 0.3048988, -0.7182685, 0.2343941, -0.0121835, -0.0308593, - 1.1275138, -0.1255387, 0.0270307, 0.0813505, 0.0596091, - 0.7711321, -0.0101743, -0.0336703, 0.1150448, -1.3923824, - -0.0001830, -0.0008710, 0.0023577, 0.9198284, 0.0004971, - 0.0022405, -0.0063252, 0.3965575}, + 0.0014243, -0.0129567, -0.8089442, 0.0880966, 0.2394273, + -0.4761799, 0.0057173, -0.0121835, 0.0270307, -0.0101743, + -0.0001830, 0.0004971, 0.0011968, -0.0080951, -0.1512063, + 0.0841105, 1.1633902, -0.6311882, 0.3048988, -0.0308593, + 0.0813505, -0.0336703, -0.0008710, 0.0022405, -0.0003224, + 0.0023876, 0.0513616, -0.0422994, -0.1555700, 0.1971616, + -0.7182685, 1.1275138, 0.0596091, 0.1150448, 0.0023577, + -0.0063252, 0.0000534, -0.0004143, -0.0124182, 0.0122024, + 0.0109921, -0.0234364, 0.2343941, -0.1255387, 0.7711321, + -1.3923824, 0.9198284, 0.3965575}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -634,10 +634,10 @@ static const std::map k99l_neutral{ 1.208793, 0.625347}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, std::vector{ - -0.0001120, 0.0000462, -0.0030349, 0.0011800, 0.0875599, - -0.0123491, -0.0316728, 0.0651053, 0.6426078, -0.2032528, - 0.3319706, -0.3647918, -0.0052519, -0.3608637, 0.0078938, - 1.4758199, 0.0001322, 0.0280494, -0.0000458, 0.0009427}, + -0.0001120, -0.0030349, 0.0875599, -0.0316728, 0.6426078, + 0.3319706, -0.0052519, 0.0078938, 0.0001322, -0.0000458, + 0.0000462, 0.0011800, -0.0123491, 0.0651053, -0.2032528, + -0.3647918, -0.3608637, 1.4758199, 0.0280494, 0.0009427}, std::vector{3, 3}, std::vector{3, 3})})}, {21, SlaterTypeAtom( @@ -659,16 +659,16 @@ static const std::map k99l_neutral{ 0.676641, 0.648242}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, std::vector{ - 0.0013535, 0.0011952, -0.0003663, 0.0000757, -0.0120567, - -0.0079309, 0.0026465, -0.0005611, -0.8097734, -0.1476516, - 0.0513897, -0.0124367, 0.0850621, 0.0757744, -0.0379520, - 0.0104546, 0.2364389, 1.1816323, -0.1710157, 0.0175538, - -0.4739453, -0.6559424, 0.1997936, -0.0264782, 0.0098844, - 0.3207819, -0.7562835, 0.2368120, -0.0114407, -0.0216877, - 1.0889723, -0.1453304, 0.0244354, 0.0583152, 0.1562578, - 0.6523544, -0.0087021, -0.0233924, 0.0876539, -1.2841630, - -0.0002086, -0.0008048, 0.0019419, 0.8249110, 0.0005320, - 0.0019576, -0.0049723, 0.5079875}, + 0.0013535, -0.0120567, -0.8097734, 0.0850621, 0.2364389, + -0.4739453, 0.0098844, -0.0114407, 0.0244354, -0.0087021, + -0.0002086, 0.0005320, 0.0011952, -0.0079309, -0.1476516, + 0.0757744, 1.1816323, -0.6559424, 0.3207819, -0.0216877, + 0.0583152, -0.0233924, -0.0008048, 0.0019576, -0.0003663, + 0.0026465, 0.0513897, -0.0379520, -0.1710157, 0.1997936, + -0.7562835, 1.0889723, 0.1562578, 0.0876539, 0.0019419, + -0.0049723, 0.0000757, -0.0005611, -0.0124367, 0.0104546, + 0.0175538, -0.0264782, 0.2368120, -0.1453304, 0.6523544, + -1.2841630, 0.8249110, 0.5079875}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -677,10 +677,10 @@ static const std::map k99l_neutral{ 1.218695, 0.648242}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, std::vector{ - -0.0001098, 0.0000463, -0.0029004, 0.0011609, 0.1212841, - -0.0132121, 0.0252489, 0.0647350, 0.5745498, -0.2299509, - 0.3129971, -0.3568473, -0.0040544, -0.4283568, 0.0065817, - 1.5576307, 0.0000003, 0.0198377, -0.0000130, 0.0006167}, + -0.0001098, -0.0029004, 0.1212841, 0.0252489, 0.5745498, + 0.3129971, -0.0040544, 0.0065817, 0.0000003, -0.0000130, + 0.0000463, 0.0011609, -0.0132121, 0.0647350, -0.2299509, + -0.3568473, -0.4283568, 1.5576307, 0.0198377, 0.0006167}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -711,16 +711,16 @@ static const std::map k99l_neutral{ 0.695769, 0.664512}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, std::vector{ - 0.0012926, 0.0012040, -0.0004162, 0.0000950, -0.0114605, - -0.0079860, 0.0029768, -0.0006892, -0.8115312, -0.1445460, - 0.0512115, -0.0122019, 0.0816377, 0.0678589, -0.0333406, - 0.0087036, 0.2319387, 1.1968416, -0.1871558, 0.0232607, - -0.4691019, -0.6774864, 0.1939240, -0.0266562, 0.0151634, - 0.3399134, -0.7919167, 0.2360628, -0.0092445, -0.0077091, - 1.0154717, -0.1497692, 0.0178036, 0.0247033, 0.3017204, - 0.4197396, -0.0051991, -0.0091746, 0.0505037, -1.0646875, - -0.0001907, -0.0005404, 0.0015326, 0.7481798, 0.0004695, - 0.0012567, -0.0038174, 0.5949651}, + 0.0012926, -0.0114605, -0.8115312, 0.0816377, 0.2319387, + -0.4691019, 0.0151634, -0.0092445, 0.0178036, -0.0051991, + -0.0001907, 0.0004695, 0.0012040, -0.0079860, -0.1445460, + 0.0678589, 1.1968416, -0.6774864, 0.3399134, -0.0077091, + 0.0247033, -0.0091746, -0.0005404, 0.0012567, -0.0004162, + 0.0029768, 0.0512115, -0.0333406, -0.1871558, 0.1939240, + -0.7919167, 1.0154717, 0.3017204, 0.0505037, 0.0015326, + -0.0038174, 0.0000950, -0.0006892, -0.0122019, 0.0087036, + 0.0232607, -0.0266562, 0.2360628, -0.1497692, 0.4197396, + -1.0646875, 0.7481798, 0.5949651}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -729,10 +729,10 @@ static const std::map k99l_neutral{ 1.251387, 0.664512}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, std::vector{ - -0.0001234, 0.0000553, -0.0027166, 0.0011428, 0.1326522, - -0.0117801, 0.0474760, 0.0659143, 0.5621316, -0.2596441, - 0.2922171, -0.3439841, -0.0039271, -0.4611724, 0.0066401, - 1.5999717, -0.0000545, 0.0168819, 0.0000022, 0.0003730}, + -0.0001234, -0.0027166, 0.1326522, 0.0474760, 0.5621316, + 0.2922171, -0.0039271, 0.0066401, -0.0000545, 0.0000022, + 0.0000553, 0.0011428, -0.0117801, 0.0659143, -0.2596441, + -0.3439841, -0.4611724, 1.5999717, 0.0168819, 0.0003730}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -763,16 +763,16 @@ static const std::map k99l_neutral{ 0.712906, 0.679086}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, std::vector{ - 0.0012909, 0.0011806, -0.0004552, 0.0001085, -0.0109967, - -0.0076674, 0.0031646, -0.0007610, -0.8120094, -0.1411707, - 0.0506617, -0.0118527, 0.0800390, 0.0634607, -0.0296552, - 0.0073434, 0.2292945, 1.2164420, -0.2029999, 0.0277623, - -0.4691224, -0.7029589, 0.1897509, -0.0264696, 0.0218235, - 0.3505894, -0.8210458, 0.2348937, -0.0057876, -0.0016772, - 0.9478692, -0.1477421, 0.0102509, 0.0115395, 0.4151478, - 0.2745684, -0.0024138, -0.0042834, 0.0348454, -0.9304527, - -0.0001130, -0.0003807, 0.0012974, 0.6846603, 0.0002730, - 0.0008539, -0.0031509, 0.6630154}, + 0.0012909, -0.0109967, -0.8120094, 0.0800390, 0.2292945, + -0.4691224, 0.0218235, -0.0057876, 0.0102509, -0.0024138, + -0.0001130, 0.0002730, 0.0011806, -0.0076674, -0.1411707, + 0.0634607, 1.2164420, -0.7029589, 0.3505894, -0.0016772, + 0.0115395, -0.0042834, -0.0003807, 0.0008539, -0.0004552, + 0.0031646, 0.0506617, -0.0296552, -0.2029999, 0.1897509, + -0.8210458, 0.9478692, 0.4151478, 0.0348454, 0.0012974, + -0.0031509, 0.0001085, -0.0007610, -0.0118527, 0.0073434, + 0.0277623, -0.0264696, 0.2348937, -0.1477421, 0.2745684, + -0.9304527, 0.6846603, 0.6630154}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -781,10 +781,10 @@ static const std::map k99l_neutral{ 1.286363, 0.679086}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, std::vector{ - -0.0001616, 0.0000688, -0.0026656, 0.0011174, 0.1549919, - -0.0154736, 0.0894393, 0.0580016, 0.4829740, -0.2474715, - 0.3085893, -0.3520829, -0.0058317, -0.4947799, 0.0094079, - 1.6362242, 0.0000017, 0.0144381, -0.0000114, 0.0002403}, + -0.0001616, -0.0026656, 0.1549919, 0.0894393, 0.4829740, + 0.3085893, -0.0058317, 0.0094079, 0.0000017, -0.0000114, + 0.0000688, 0.0011174, -0.0154736, 0.0580016, -0.2474715, + -0.3520829, -0.4947799, 1.6362242, 0.0144381, 0.0002403}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -815,16 +815,16 @@ static const std::map k99l_neutral{ 0.666408}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, std::vector{ - 0.0014070, 0.0013617, -0.0005803, 0.0001431, -0.0110748, - -0.0081648, 0.0036795, -0.0009114, -0.8205511, -0.1421246, - 0.0511424, -0.0111788, 0.0761683, 0.0599032, -0.0255986, - 0.0052243, 0.2044973, 1.2251393, -0.2189007, 0.0345145, - -0.4296209, -0.6888312, 0.1536706, -0.0293029, 0.0176638, - 0.3341940, -0.8498296, 0.2087831, -0.0006641, 0.0090967, - 0.7471068, -0.1862060, 0.0011192, -0.0087407, 0.6925615, - 0.0821551, -0.0003022, 0.0016728, 0.0040460, -0.6016914, - -0.0000369, 0.0002488, -0.0000902, 0.7365812, 0.0000828, - -0.0001737, -0.0003102, 0.5513708}, + 0.0014070, -0.0110748, -0.8205511, 0.0761683, 0.2044973, + -0.4296209, 0.0176638, -0.0006641, 0.0011192, -0.0003022, + -0.0000369, 0.0000828, 0.0013617, -0.0081648, -0.1421246, + 0.0599032, 1.2251393, -0.6888312, 0.3341940, 0.0090967, + -0.0087407, 0.0016728, 0.0002488, -0.0001737, -0.0005803, + 0.0036795, 0.0511424, -0.0255986, -0.2189007, 0.1536706, + -0.8498296, 0.7471068, 0.6925615, 0.0040460, -0.0000902, + -0.0003102, 0.0001431, -0.0009114, -0.0111788, 0.0052243, + 0.0345145, -0.0293029, 0.2087831, -0.1862060, 0.0821551, + -0.6016914, 0.7365812, 0.5513708}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), SlaterTypeAtomicShell( 1, @@ -833,10 +833,10 @@ static const std::map k99l_neutral{ 1.486704, 0.666408}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, std::vector{ - 0.0001884, 0.0000694, 0.0026512, 0.0010266, -0.1813594, - -0.0207855, -0.1328680, 0.0473677, -0.3895478, -0.2172009, - -0.3337827, -0.3681273, 0.0086859, -0.5436322, -0.0135009, - 1.6733666, 0.0000344, 0.0276998, -0.0000003, 0.0002341}, + 0.0001884, 0.0026512, -0.1813594, -0.1328680, -0.3895478, + -0.3337827, 0.0086859, -0.0135009, 0.0000344, -0.0000003, + 0.0000694, 0.0010266, -0.0207855, 0.0473677, -0.2172009, + -0.3681273, -0.5436322, 1.6733666, 0.0276998, 0.0002341}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -867,16 +867,16 @@ static const std::map k99l_neutral{ 0.704089}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, std::vector{ - 0.0014463, 0.0014587, -0.0006400, 0.0001531, -0.0107434, - -0.0083000, 0.0038340, -0.0009212, -0.8220966, -0.1380048, - 0.0507934, -0.0114276, 0.0720820, 0.0503941, -0.0224750, - 0.0051239, 0.1992914, 1.2042773, -0.2078934, 0.0291037, - -0.4216099, -0.7054832, 0.1832236, -0.0268992, 0.0184424, - 0.3774786, -0.8549556, 0.2278690, -0.0016396, 0.0124346, - 0.8735202, -0.1521253, 0.0028177, -0.0140740, 0.5392017, - 0.1876799, -0.0007213, 0.0028051, 0.0071191, -0.8254018, - -0.0000471, 0.0000751, 0.0005806, 0.5930836, 0.0001067, - -0.0002025, -0.0012804, 0.7464188}, + 0.0014463, -0.0107434, -0.8220966, 0.0720820, 0.1992914, + -0.4216099, 0.0184424, -0.0016396, 0.0028177, -0.0007213, + -0.0000471, 0.0001067, 0.0014587, -0.0083000, -0.1380048, + 0.0503941, 1.2042773, -0.7054832, 0.3774786, 0.0124346, + -0.0140740, 0.0028051, 0.0000751, -0.0002025, -0.0006400, + 0.0038340, 0.0507934, -0.0224750, -0.2078934, 0.1832236, + -0.8549556, 0.8735202, 0.5392017, 0.0071191, 0.0005806, + -0.0012804, 0.0001531, -0.0009212, -0.0114276, 0.0051239, + 0.0291037, -0.0268992, 0.2278690, -0.1521253, 0.1876799, + -0.8254018, 0.5930836, 0.7464188}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -885,10 +885,10 @@ static const std::map k99l_neutral{ 1.760084, 0.704089}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, std::vector{ - 0.0003267, 0.0001576, 0.0029985, 0.0013846, -0.1595513, - -0.0179796, -0.1056915, 0.0479529, -0.5160790, -0.2875608, - -0.2542325, -0.3226370, 0.0062024, -0.4273169, -0.0105067, - 1.5653185, 0.0001346, 0.0402565, -0.0000051, 0.0005669}, + 0.0003267, 0.0029985, -0.1595513, -0.1056915, -0.5160790, + -0.2542325, 0.0062024, -0.0105067, 0.0001346, -0.0000051, + 0.0001576, 0.0013846, -0.0179796, 0.0479529, -0.2875608, + -0.3226370, -0.4273169, 1.5653185, 0.0402565, 0.0005669}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -919,16 +919,16 @@ static const std::map k99l_neutral{ 0.718583}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, std::vector{ - 0.0015184, 0.0015653, -0.0007443, 0.0001824, -0.0106577, - -0.0084246, 0.0041962, -0.0010310, -0.8270191, -0.1366790, - 0.0507275, -0.0113065, 0.0684367, 0.0465236, -0.0186454, - 0.0039089, 0.1913138, 1.2166161, -0.2225578, 0.0331594, - -0.4067605, -0.7169434, 0.1830688, -0.0278507, 0.0184840, - 0.3776062, -0.8655540, 0.2247979, -0.0013668, 0.0112197, - 0.8448811, -0.1544478, 0.0022126, -0.0118535, 0.5820667, - 0.1586917, -0.0004942, 0.0022054, 0.0072140, -0.7886902, - -0.0000288, 0.0000615, 0.0004931, 0.5508906, 0.0000656, - -0.0001613, -0.0010485, 0.7825338}, + 0.0015184, -0.0106577, -0.8270191, 0.0684367, 0.1913138, + -0.4067605, 0.0184840, -0.0013668, 0.0022126, -0.0004942, + -0.0000288, 0.0000656, 0.0015653, -0.0084246, -0.1366790, + 0.0465236, 1.2166161, -0.7169434, 0.3776062, 0.0112197, + -0.0118535, 0.0022054, 0.0000615, -0.0001613, -0.0007443, + 0.0041962, 0.0507275, -0.0186454, -0.2225578, 0.1830688, + -0.8655540, 0.8448811, 0.5820667, 0.0072140, 0.0004931, + -0.0010485, 0.0001824, -0.0010310, -0.0113065, 0.0039089, + 0.0331594, -0.0278507, 0.2247979, -0.1544478, 0.1586917, + -0.7886902, 0.5508906, 0.7825338}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -937,10 +937,10 @@ static const std::map k99l_neutral{ 1.742634, 0.718583}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, std::vector{ - 0.0003539, 0.0001605, 0.0029461, 0.0013264, -0.1710197, - -0.0188217, -0.1274017, 0.0451461, -0.5025877, -0.3154501, - -0.2353695, -0.2957612, 0.0067758, -0.4783269, -0.0113099, - 1.6251079, 0.0000849, 0.0289213, -0.0000036, 0.0004127}, + 0.0003539, 0.0029461, -0.1710197, -0.1274017, -0.5025877, + -0.2353695, 0.0067758, -0.0113099, 0.0000849, -0.0000036, + 0.0001605, 0.0013264, -0.0188217, 0.0451461, -0.3154501, + -0.2957612, -0.4783269, 1.6251079, 0.0289213, 0.0004127}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -971,16 +971,16 @@ static const std::map k99l_neutral{ 0.731328}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, std::vector{ - 0.0016519, 0.0017335, -0.0008763, 0.0002176, -0.0106873, - -0.0086171, 0.0045437, -0.0011301, -0.8324281, -0.1356177, - 0.0506573, -0.0111567, 0.0646578, 0.0425608, -0.0149959, - 0.0027678, 0.1823705, 1.2252448, -0.2355081, 0.0366503, - -0.3900133, -0.7256070, 0.1824936, -0.0286333, 0.0179088, - 0.3791099, -0.8737051, 0.2205742, -0.0012577, 0.0105801, - 0.8165784, -0.1557938, 0.0019348, -0.0107103, 0.6226990, - 0.1307983, -0.0003799, 0.0019459, 0.0066042, -0.7520185, - -0.0000192, 0.0000728, 0.0004254, 0.5133699, 0.0000448, - -0.0001761, -0.0008723, 0.8140936}, + 0.0016519, -0.0106873, -0.8324281, 0.0646578, 0.1823705, + -0.3900133, 0.0179088, -0.0012577, 0.0019348, -0.0003799, + -0.0000192, 0.0000448, 0.0017335, -0.0086171, -0.1356177, + 0.0425608, 1.2252448, -0.7256070, 0.3791099, 0.0105801, + -0.0107103, 0.0019459, 0.0000728, -0.0001761, -0.0008763, + 0.0045437, 0.0506573, -0.0149959, -0.2355081, 0.1824936, + -0.8737051, 0.8165784, 0.6226990, 0.0066042, 0.0004254, + -0.0008723, 0.0002176, -0.0011301, -0.0111567, 0.0027678, + 0.0366503, -0.0286333, 0.2205742, -0.1557938, 0.1307983, + -0.7520185, 0.5133699, 0.8140936}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -989,10 +989,10 @@ static const std::map k99l_neutral{ 1.761172, 0.731328}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, std::vector{ - 0.0003577, 0.0001529, 0.0028804, 0.0012416, -0.2018877, - -0.0243883, -0.1726462, 0.0375714, -0.4948883, -0.3921162, - -0.1701586, -0.2087478, 0.0067602, -0.5137528, -0.0113278, - 1.6628454, 0.0000588, 0.0237833, -0.0000032, 0.0003303}, + 0.0003577, 0.0028804, -0.2018877, -0.1726462, -0.4948883, + -0.1701586, 0.0067602, -0.0113278, 0.0000588, -0.0000032, + 0.0001529, 0.0012416, -0.0243883, 0.0375714, -0.3921162, + -0.2087478, -0.5137528, 1.6628454, 0.0237833, 0.0003303}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -1023,16 +1023,16 @@ static const std::map k99l_neutral{ 0.743304}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, std::vector{ - 0.0017658, 0.0018570, -0.0009759, 0.0002430, -0.0107113, - -0.0087143, 0.0047668, -0.0011894, -0.8374316, -0.1342940, - 0.0502696, -0.0109214, 0.0619061, 0.0393427, -0.0119704, - 0.0018380, 0.1699209, 1.2262784, -0.2460914, 0.0394703, - -0.3687887, -0.7239600, 0.1796269, -0.0288664, 0.0143053, - 0.3756137, -0.8799152, 0.2164175, -0.0009768, 0.0103158, - 0.7883898, -0.1552368, 0.0014735, -0.0100626, 0.6611584, - 0.1041796, -0.0002638, 0.0016998, 0.0077496, -0.7171979, - -0.0000136, 0.0000688, 0.0004304, 0.4802792, 0.0000313, - -0.0001625, -0.0008707, 0.8403130}, + 0.0017658, -0.0107113, -0.8374316, 0.0619061, 0.1699209, + -0.3687887, 0.0143053, -0.0009768, 0.0014735, -0.0002638, + -0.0000136, 0.0000313, 0.0018570, -0.0087143, -0.1342940, + 0.0393427, 1.2262784, -0.7239600, 0.3756137, 0.0103158, + -0.0100626, 0.0016998, 0.0000688, -0.0001625, -0.0009759, + 0.0047668, 0.0502696, -0.0119704, -0.2460914, 0.1796269, + -0.8799152, 0.7883898, 0.6611584, 0.0077496, 0.0004304, + -0.0008707, 0.0002430, -0.0011894, -0.0109214, 0.0018380, + 0.0394703, -0.0288664, 0.2164175, -0.1552368, 0.1041796, + -0.7171979, 0.4802792, 0.8403130}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1041,10 +1041,10 @@ static const std::map k99l_neutral{ 1.779584, 0.743304}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, std::vector{ - 0.0003620, 0.0001624, 0.0027976, 0.0012422, -0.2159150, - -0.0289838, -0.1949848, 0.0291239, -0.5233394, -0.4624462, - -0.1068114, -0.1291237, 0.0063656, -0.5416602, -0.0108025, - 1.6930962, 0.0000461, 0.0204043, -0.0000041, 0.0002391}, + 0.0003620, 0.0027976, -0.2159150, -0.1949848, -0.5233394, + -0.1068114, 0.0063656, -0.0108025, 0.0000461, -0.0000041, + 0.0001624, 0.0012422, -0.0289838, 0.0291239, -0.4624462, + -0.1291237, -0.5416602, 1.6930962, 0.0204043, 0.0002391}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -1075,16 +1075,16 @@ static const std::map k99l_neutral{ 0.690642}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, std::vector{ - 0.0020207, 0.0021026, 0.0010930, 0.0002480, -0.0112026, - -0.0091215, -0.0049447, -0.0011285, -0.8472089, -0.1358250, - -0.0499657, -0.0090394, 0.0598742, 0.0385834, 0.0096176, - 0.0000444, 0.1357926, 1.2088221, 0.2570659, 0.0411595, - -0.3188339, -0.6818951, -0.1516614, -0.0273862, 0.0046457, - 0.3440914, 0.8899292, 0.1693738, 0.0001248, 0.0083590, - -0.6585943, -0.1563653, -0.0001392, -0.0064395, -0.8211081, - 0.0024820, 0.0000234, 0.0010196, -0.0075510, -0.4028755, - 0.0000022, 0.0000782, -0.0003114, 0.6643383, -0.0000049, - -0.0001733, 0.0001435, 0.5359542}, + 0.0020207, -0.0112026, -0.8472089, 0.0598742, 0.1357926, + -0.3188339, 0.0046457, 0.0001248, -0.0001392, 0.0000234, + 0.0000022, -0.0000049, 0.0021026, -0.0091215, -0.1358250, + 0.0385834, 1.2088221, -0.6818951, 0.3440914, 0.0083590, + -0.0064395, 0.0010196, 0.0000782, -0.0001733, 0.0010930, + -0.0049447, -0.0499657, 0.0096176, 0.2570659, -0.1516614, + 0.8899292, -0.6585943, -0.8211081, -0.0075510, -0.0003114, + 0.0001435, 0.0002480, -0.0011285, -0.0090394, 0.0000444, + 0.0411595, -0.0273862, 0.1693738, -0.1563653, 0.0024820, + -0.4028755, 0.6643383, 0.5359542}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 0}), SlaterTypeAtomicShell( 1, @@ -1093,10 +1093,10 @@ static const std::map k99l_neutral{ 1.798822, 0.690642}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, std::vector{ - 0.0003582, 0.0001546, 0.0027114, 0.0011697, -0.2268487, - -0.0311031, -0.2115354, 0.0242955, -0.5151920, -0.4931547, - -0.0877481, -0.0861930, 0.0077786, -0.6165142, -0.0127477, - 1.7582236, 0.0000192, 0.0224578, -0.0000084, 0.0000878}, + 0.0003582, 0.0027114, -0.2268487, -0.2115354, -0.5151920, + -0.0877481, 0.0077786, -0.0127477, 0.0000192, -0.0000084, + 0.0001546, 0.0011697, -0.0311031, 0.0242955, -0.4931547, + -0.0861930, -0.6165142, 1.7582236, 0.0224578, 0.0000878}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -1126,16 +1126,16 @@ static const std::map k99l_neutral{ 0.764862}, std::vector{1, 3, 1, 3, 2, 1, 2, 2, 1, 1, 2, 1}, std::vector{ - 0.0019769, 0.0020741, -0.0011753, 0.0002886, -0.0107609, - -0.0088027, 0.0052002, -0.0012828, -0.8494586, -0.1335176, - 0.0488817, -0.0102453, 0.0580937, 0.0372026, -0.0048718, - -0.0001946, 0.1366863, 1.2357655, -0.2951158, 0.0510630, - -0.3167347, -0.6992431, 0.1540240, -0.0240702, 0.0052139, - 0.3358924, -0.8917698, 0.2096709, -0.0001235, 0.0096691, - 0.6694630, -0.1313166, 0.0002172, -0.0091453, 0.8268842, - 0.0055122, -0.0000261, 0.0009479, 0.0197176, -0.6356594, - -0.0000022, 0.0000458, 0.0009397, 0.4198696, 0.0000046, - -0.0001038, -0.0019831, 0.8894478}, + 0.0019769, -0.0107609, -0.8494586, 0.0580937, 0.1366863, + -0.3167347, 0.0052139, -0.0001235, 0.0002172, -0.0000261, + -0.0000022, 0.0000046, 0.0020741, -0.0088027, -0.1335176, + 0.0372026, 1.2357655, -0.6992431, 0.3358924, 0.0096691, + -0.0091453, 0.0009479, 0.0000458, -0.0001038, -0.0011753, + 0.0052002, 0.0488817, -0.0048718, -0.2951158, 0.1540240, + -0.8917698, 0.6694630, 0.8268842, 0.0197176, 0.0009397, + -0.0019831, 0.0002886, -0.0012828, -0.0102453, -0.0001946, + 0.0510630, -0.0240702, 0.2096709, -0.1313166, 0.0055122, + -0.6356594, 0.4198696, 0.8894478}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1144,10 +1144,10 @@ static const std::map k99l_neutral{ 1.819362, 0.764862}, std::vector{2, 3, 2, 3, 2, 2, 3, 2, 2, 2}, std::vector{ - 0.0003765, 0.0001517, 0.0026902, 0.0011128, -0.2288154, - -0.0313310, -0.2182349, 0.0220066, -0.5142568, -0.5172974, - -0.0801772, -0.0634072, 0.0072552, -0.5877818, -0.0121590, - 1.7359178, 0.0000238, 0.0153842, -0.0000025, 0.0001286}, + 0.0003765, 0.0026902, -0.2288154, -0.2182349, -0.5142568, + -0.0801772, 0.0072552, -0.0121590, 0.0000238, -0.0000025, + 0.0001517, 0.0011128, -0.0313310, 0.0220066, -0.5172974, + -0.0634072, -0.5877818, 1.7359178, 0.0153842, 0.0001286}, std::vector{3, 3}, std::vector{3, 3}), SlaterTypeAtomicShell( 2, @@ -1177,16 +1177,16 @@ static const std::map k99l_neutral{ 0.645754}, std::vector{1, 3, 1, 3, 2, 2, 1, 1, 1, 1, 2, 1}, std::vector{ - -0.0020125, 0.0021379, 0.0010632, 0.0002349, 0.0107044, - -0.0090307, -0.0046042, -0.0010139, 0.8493642, -0.1184356, - -0.0506485, -0.0130995, -0.0517435, 0.0130268, 0.0129238, - 0.0058638, -0.1167559, 0.9606464, 0.0751663, -0.0157824, - -0.1089497, 0.8388726, 0.8689100, 0.2528832, 0.3844733, - -0.9434169, -0.5220104, -0.0984525, -0.0000545, 0.0481297, - 1.4389889, 0.2874108, -0.0001774, 0.0014032, -2.2717431, - -0.2434421, 0.0000409, 0.0004214, -0.0160811, -0.9647349, - 0.0000080, 0.0000702, -0.0003620, -0.7955805, -0.0000131, - -0.0001202, 0.0005797, 2.1805188}, + -0.0020125, 0.0107044, 0.8493642, -0.0517435, -0.1167559, + -0.1089497, 0.3844733, -0.0000545, -0.0001774, 0.0000409, + 0.0000080, -0.0000131, 0.0021379, -0.0090307, -0.1184356, + 0.0130268, 0.9606464, 0.8388726, -0.9434169, 0.0481297, + 0.0014032, 0.0004214, 0.0000702, -0.0001202, 0.0010632, + -0.0046042, -0.0506485, 0.0129238, 0.0751663, 0.8689100, + -0.5220104, 1.4389889, -2.2717431, -0.0160811, -0.0003620, + 0.0005797, 0.0002349, -0.0010139, -0.0130995, 0.0058638, + -0.0157824, 0.2528832, -0.0984525, 0.2874108, -0.2434421, + -0.9647349, -0.7955805, 2.1805188}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1195,13 +1195,13 @@ static const std::map k99l_neutral{ 3.006855, 0.905335, 0.645754}, std::vector{2, 3, 2, 3, 2, 3, 3, 3, 2, 2, 2}, std::vector{ - -0.0003531, 0.0001678, -0.0000210, -0.0024432, 0.0011738, - -0.0001513, 0.1795597, -0.0174948, 0.0026151, 0.1551185, - 0.0378616, -0.0060864, 0.6582416, -0.4796254, 0.0830719, - 0.0485330, 0.0568351, -0.0006801, 0.0027297, 0.4257664, - -0.0715253, 0.0008101, 0.4598884, -0.0179081, 0.0002605, - 0.2161453, -0.2074242, 0.0000057, 0.0015260, 0.5634063, - -0.0000046, -0.0004680, 0.5081831}, + -0.0003531, -0.0024432, 0.1795597, 0.1551185, 0.6582416, + 0.0485330, 0.0027297, 0.0008101, 0.0002605, 0.0000057, + -0.0000046, 0.0001678, 0.0011738, -0.0174948, 0.0378616, + -0.4796254, 0.0568351, 0.4257664, 0.4598884, 0.2161453, + 0.0015260, -0.0004680, -0.0000210, -0.0001513, 0.0026151, + -0.0060864, 0.0830719, -0.0006801, -0.0715253, -0.0179081, + -0.2074242, 0.5634063, 0.5081831}, std::vector{3, 3, 1}, std::vector{3, 3, 0}), SlaterTypeAtomicShell( 2, @@ -1231,16 +1231,16 @@ static const std::map k99l_neutral{ 0.758093}, std::vector{1, 3, 1, 3, 2, 2, 1, 1, 1, 1, 2, 1}, std::vector{ - -0.0018078, 0.0019448, 0.0009669, 0.0001918, 0.0095437, - -0.0080920, -0.0041242, -0.0008175, 0.8454451, -0.1103075, - -0.0487858, -0.0142534, -0.0516573, 0.0081985, 0.0126617, - 0.0082456, -0.1204391, 0.9323112, 0.0633297, -0.0296369, - -0.1111409, 0.8888362, 0.8844335, 0.2942394, 0.3934758, - -0.9655455, -0.5243957, -0.0975860, 0.0006752, 0.0470433, - 1.6725097, 0.3053093, -0.0004116, -0.0004295, -2.4962937, - -0.1116297, 0.0001034, 0.0007647, -0.0241003, -1.2393662, - 0.0000151, 0.0001016, -0.0001309, -0.7723292, -0.0000258, - -0.0001848, 0.0000402, 2.2389290}, + -0.0018078, 0.0095437, 0.8454451, -0.0516573, -0.1204391, + -0.1111409, 0.3934758, 0.0006752, -0.0004116, 0.0001034, + 0.0000151, -0.0000258, 0.0019448, -0.0080920, -0.1103075, + 0.0081985, 0.9323112, 0.8888362, -0.9655455, 0.0470433, + -0.0004295, 0.0007647, 0.0001016, -0.0001848, 0.0009669, + -0.0041242, -0.0487858, 0.0126617, 0.0633297, 0.8844335, + -0.5243957, 1.6725097, -2.4962937, -0.0241003, -0.0001309, + 0.0000402, 0.0001918, -0.0008175, -0.0142534, 0.0082456, + -0.0296369, 0.2942394, -0.0975860, 0.3053093, -0.1116297, + -1.2393662, -0.7723292, 2.2389290}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1249,13 +1249,13 @@ static const std::map k99l_neutral{ 3.291863, 1.061577, 0.758093}, std::vector{2, 3, 2, 3, 2, 3, 3, 3, 2, 2, 2}, std::vector{ - -0.0002894, 0.0001467, -0.0000209, -0.0021391, 0.0010724, - -0.0001602, 0.1874945, -0.0207694, 0.0034417, 0.1674549, - 0.0316648, -0.0067488, 0.6453349, -0.4855325, 0.1056609, - 0.0412213, 0.0727783, 0.0000900, 0.0021424, 0.3973735, - -0.0749832, 0.0009650, 0.4512341, 0.0073854, 0.0001725, - 0.2423111, -0.3131488, 0.0000048, 0.0017566, 0.7111911, - -0.0000053, -0.0004771, 0.3907760}, + -0.0002894, -0.0021391, 0.1874945, 0.1674549, 0.6453349, + 0.0412213, 0.0021424, 0.0009650, 0.0001725, 0.0000048, + -0.0000053, 0.0001467, 0.0010724, -0.0207694, 0.0316648, + -0.4855325, 0.0727783, 0.3973735, 0.4512341, 0.2423111, + 0.0017566, -0.0004771, -0.0000209, -0.0001602, 0.0034417, + -0.0067488, 0.1056609, 0.0000900, -0.0749832, 0.0073854, + -0.3131488, 0.7111911, 0.3907760}, std::vector{3, 3, 2}, std::vector{3, 3, 0}), SlaterTypeAtomicShell( 2, @@ -1286,16 +1286,16 @@ static const std::map k99l_neutral{ 0.859631}, std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1}, std::vector{ - -0.0097888, 0.0472799, 0.0196598, 0.0054786, 0.0198534, - -0.0526307, -0.0221499, -0.0062164, 0.9797520, -0.3963765, - -0.1569388, -0.0436365, -0.0227791, 0.1035166, 0.0387603, - 0.0098545, 0.0528492, 0.7947179, 0.4195814, 0.1211463, - -0.0175215, 0.1934033, 0.3662879, 0.1232891, -0.0074662, - -0.0413055, -0.1365817, 0.0138823, 0.0102517, 0.0681277, - -1.0360940, -0.2530920, -0.0001299, -0.0048316, -0.1315030, - -0.5047831, -0.0000951, 0.0005478, 0.0048884, 0.4859887, - 0.0001410, -0.0005699, -0.0050606, 0.7161727, -0.0001060, - 0.0003827, 0.0031013, 0.0695486}, + -0.0097888, 0.0198534, 0.9797520, -0.0227791, 0.0528492, + -0.0175215, -0.0074662, 0.0102517, -0.0001299, -0.0000951, + 0.0001410, -0.0001060, 0.0472799, -0.0526307, -0.3963765, + 0.1035166, 0.7947179, 0.1934033, -0.0413055, 0.0681277, + -0.0048316, 0.0005478, -0.0005699, 0.0003827, 0.0196598, + -0.0221499, -0.1569388, 0.0387603, 0.4195814, 0.3662879, + -0.1365817, -1.0360940, -0.1315030, 0.0048884, -0.0050606, + 0.0031013, 0.0054786, -0.0062164, -0.0436365, 0.0098545, + 0.1211463, 0.1232891, 0.0138823, -0.2530920, -0.5047831, + 0.4859887, 0.7161727, 0.0695486}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1304,13 +1304,13 @@ static const std::map k99l_neutral{ 1.841936, 1.059631, 0.859631}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, std::vector{ - -0.0061590, 0.0037916, -0.0009478, -0.0140545, 0.0084961, - -0.0021377, 0.3456543, -0.1640727, 0.0382923, 0.4376157, - -0.2006209, 0.0453519, 0.3082380, -0.2996379, 0.0772161, - 0.0200905, 0.6449960, -0.1889786, -0.0059676, 0.4353153, - -0.0794897, 0.0015992, 0.1816630, -0.1723025, -0.0002968, - 0.0029471, 0.2164620, 0.0003860, -0.0016209, 0.6834376, - -0.0001796, 0.0005881, 0.1978196}, + -0.0061590, -0.0140545, 0.3456543, 0.4376157, 0.3082380, + 0.0200905, -0.0059676, 0.0015992, -0.0002968, 0.0003860, + -0.0001796, 0.0037916, 0.0084961, -0.1640727, -0.2006209, + -0.2996379, 0.6449960, 0.4353153, 0.1816630, 0.0029471, + -0.0016209, 0.0005881, -0.0009478, -0.0021377, 0.0382923, + 0.0453519, 0.0772161, -0.1889786, -0.0794897, -0.1723025, + 0.2164620, 0.6834376, 0.1978196}, std::vector{3, 3, 3}, std::vector{3, 3, 0}), SlaterTypeAtomicShell( 2, @@ -1341,16 +1341,16 @@ static const std::map k99l_neutral{ 0.897613}, std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1}, std::vector{ - 0.0116221, 0.0444538, -0.0185939, 0.0054869, -0.0210440, - -0.0512570, 0.0217226, -0.0064574, -0.9787411, -0.3916991, - 0.1564411, -0.0461073, 0.0252435, 0.1049385, -0.0392985, - 0.0105428, -0.0666383, 0.8671612, -0.4567798, 0.1407371, - 0.0299996, 0.0972875, -0.3055537, 0.1126788, 0.0120725, - -0.0629209, 0.2383658, -0.0101153, -0.0170254, 0.1028540, - 0.8959612, -0.1833988, 0.0009320, -0.0107288, 0.1561662, - -0.6121357, 0.0000644, 0.0011542, -0.0044467, 0.5140505, - -0.0001040, -0.0009378, 0.0042356, 0.7311799, 0.0000687, - 0.0005024, -0.0019600, 0.0642519}, + 0.0116221, -0.0210440, -0.9787411, 0.0252435, -0.0666383, + 0.0299996, 0.0120725, -0.0170254, 0.0009320, 0.0000644, + -0.0001040, 0.0000687, 0.0444538, -0.0512570, -0.3916991, + 0.1049385, 0.8671612, 0.0972875, -0.0629209, 0.1028540, + -0.0107288, 0.0011542, -0.0009378, 0.0005024, -0.0185939, + 0.0217226, 0.1564411, -0.0392985, -0.4567798, -0.3055537, + 0.2383658, 0.8959612, 0.1561662, -0.0044467, 0.0042356, + -0.0019600, 0.0054869, -0.0064574, -0.0461073, 0.0105428, + 0.1407371, 0.1126788, -0.0101153, -0.1833988, -0.6121357, + 0.5140505, 0.7311799, 0.0642519}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1359,13 +1359,13 @@ static const std::map k99l_neutral{ 1.319656, 1.131217, 0.897613}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, std::vector{ - -0.0064723, -0.0039597, -0.0010594, -0.0144032, -0.0086921, - -0.0023336, 0.3393958, 0.1630156, 0.0412546, 0.4351493, - 0.2015918, 0.0496825, 0.3162317, 0.3039687, 0.0849833, - 0.0221612, -0.6238082, -0.2107925, -0.0069670, -0.4717771, - -0.0982097, 0.0019448, -0.1636869, -0.2430954, 0.0006140, - 0.0038219, -0.5070019, -0.0006687, -0.0066164, 1.5097405, - -0.0000971, 0.0003477, 0.1154106}, + -0.0064723, -0.0144032, 0.3393958, 0.4351493, 0.3162317, + 0.0221612, -0.0069670, 0.0019448, 0.0006140, -0.0006687, + -0.0000971, -0.0039597, -0.0086921, 0.1630156, 0.2015918, + 0.3039687, -0.6238082, -0.4717771, -0.1636869, 0.0038219, + -0.0066164, 0.0003477, -0.0010594, -0.0023336, 0.0412546, + 0.0496825, 0.0849833, -0.2107925, -0.0982097, -0.2430954, + -0.5070019, 1.5097405, 0.1154106}, std::vector{3, 3, 3}, std::vector{3, 3, 1}), SlaterTypeAtomicShell( 2, @@ -1396,16 +1396,16 @@ static const std::map k99l_neutral{ 0.956123}, std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1}, std::vector{ - 0.0132508, 0.0450195, -0.0189118, 0.0058177, -0.0219336, - -0.0507053, 0.0216413, -0.0067230, -0.9789724, -0.3924497, - 0.1581023, -0.0486811, 0.0253791, 0.1059948, -0.0388122, - 0.0105546, -0.0670808, 0.8246160, -0.4284223, 0.1395496, - 0.0289285, 0.1376069, -0.3156266, 0.1221182, 0.0102296, - -0.0663372, 0.3531964, -0.0316647, -0.0146305, 0.1110553, - 0.6962321, -0.0508543, 0.0008038, -0.0121144, 0.2248232, - -0.7490550, 0.0000833, 0.0007303, -0.0022267, 0.6210919, - -0.0001113, -0.0006410, 0.0032532, 0.6569533, 0.0000698, - 0.0003342, -0.0014231, 0.0420710}, + 0.0132508, -0.0219336, -0.9789724, 0.0253791, -0.0670808, + 0.0289285, 0.0102296, -0.0146305, 0.0008038, 0.0000833, + -0.0001113, 0.0000698, 0.0450195, -0.0507053, -0.3924497, + 0.1059948, 0.8246160, 0.1376069, -0.0663372, 0.1110553, + -0.0121144, 0.0007303, -0.0006410, 0.0003342, -0.0189118, + 0.0216413, 0.1581023, -0.0388122, -0.4284223, -0.3156266, + 0.3531964, 0.6962321, 0.2248232, -0.0022267, 0.0032532, + -0.0014231, 0.0058177, -0.0067230, -0.0486811, 0.0105546, + 0.1395496, 0.1221182, -0.0316647, -0.0508543, -0.7490550, + 0.6210919, 0.6569533, 0.0420710}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1414,13 +1414,13 @@ static const std::map k99l_neutral{ 1.483284, 1.265163, 0.956123}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, std::vector{ - -0.0063355, -0.0039510, -0.0011454, -0.0138313, -0.0085171, - -0.0024762, 0.3363151, 0.1634189, 0.0445753, 0.4266203, - 0.1987104, 0.0526007, 0.3220530, 0.3063350, 0.0930826, - 0.0256818, -0.4905817, -0.1864795, -0.0057859, -0.5755623, - -0.1379073, 0.0017227, -0.1975788, -0.2798173, 0.0005547, - 0.0055771, -0.5058575, -0.0006631, -0.0096331, 1.5077209, - -0.0000497, 0.0002427, 0.1395336}, + -0.0063355, -0.0138313, 0.3363151, 0.4266203, 0.3220530, + 0.0256818, -0.0057859, 0.0017227, 0.0005547, -0.0006631, + -0.0000497, -0.0039510, -0.0085171, 0.1634189, 0.1987104, + 0.3063350, -0.4905817, -0.5755623, -0.1975788, 0.0055771, + -0.0096331, 0.0002427, -0.0011454, -0.0024762, 0.0445753, + 0.0526007, 0.0930826, -0.1864795, -0.1379073, -0.2798173, + -0.5058575, 1.5077209, 0.1395336}, std::vector{3, 3, 3}, std::vector{3, 3, 2}), SlaterTypeAtomicShell( 2, @@ -1451,16 +1451,16 @@ static const std::map k99l_neutral{ 1.023901}, std::vector{1, 3, 1, 4, 2, 3, 3, 2, 2, 2, 2, 1}, std::vector{ - 0.0148759, 0.0439991, -0.0185648, 0.0059175, -0.0234416, - -0.0508013, 0.0218088, -0.0070282, -0.9783877, -0.3906898, - 0.1586820, -0.0507087, 0.0259097, 0.1062937, -0.0384550, - 0.0106434, -0.0689468, 0.7865245, -0.4023743, 0.1369390, - 0.0291144, 0.1733641, -0.3230848, 0.1300108, 0.0095501, - -0.0684596, 0.4573148, -0.0513369, -0.0137021, 0.1177337, - 0.4908703, 0.0963564, 0.0006363, -0.0134150, 0.3098497, - -0.9038936, 0.0001085, 0.0005485, -0.0005023, 0.6794236, - -0.0001339, -0.0005428, 0.0025103, 0.6213645, 0.0000824, - 0.0002903, -0.0010443, 0.0338756}, + 0.0148759, -0.0234416, -0.9783877, 0.0259097, -0.0689468, + 0.0291144, 0.0095501, -0.0137021, 0.0006363, 0.0001085, + -0.0001339, 0.0000824, 0.0439991, -0.0508013, -0.3906898, + 0.1062937, 0.7865245, 0.1733641, -0.0684596, 0.1177337, + -0.0134150, 0.0005485, -0.0005428, 0.0002903, -0.0185648, + 0.0218088, 0.1586820, -0.0384550, -0.4023743, -0.3230848, + 0.4573148, 0.4908703, 0.3098497, -0.0005023, 0.0025103, + -0.0010443, 0.0059175, -0.0070282, -0.0507087, 0.0106434, + 0.1369390, 0.1300108, -0.0513369, 0.0963564, -0.9038936, + 0.6794236, 0.6213645, 0.0338756}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( 1, @@ -1469,13 +1469,13 @@ static const std::map k99l_neutral{ 1.641161, 1.395473, 1.023901}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, std::vector{ - -0.0062132, -0.0039511, -0.0012127, -0.0133944, -0.0084081, - -0.0025837, 0.3355068, 0.1656088, 0.0478133, 0.4219443, - 0.1992198, 0.0558041, 0.3213774, 0.3102247, 0.1007406, - 0.0286895, -0.3970577, -0.1665597, -0.0034907, -0.6549448, - -0.1758964, 0.0012162, -0.2207516, -0.3108946, 0.0003760, - 0.0056800, -0.5032745, -0.0004632, -0.0090577, 1.5227627, - -0.0000170, 0.0004744, 0.1439485}, + -0.0062132, -0.0133944, 0.3355068, 0.4219443, 0.3213774, + 0.0286895, -0.0034907, 0.0012162, 0.0003760, -0.0004632, + -0.0000170, -0.0039511, -0.0084081, 0.1656088, 0.1992198, + 0.3102247, -0.3970577, -0.6549448, -0.2207516, 0.0056800, + -0.0090577, 0.0004744, -0.0012127, -0.0025837, 0.0478133, + 0.0558041, 0.1007406, -0.1665597, -0.1758964, -0.3108946, + -0.5032745, 1.5227627, 0.1439485}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1507,20 +1507,20 @@ static const std::map k99l_neutral{ 0.525141, 0.525102}, std::vector{1, 3, 1, 4, 2, 3, 4, 4, 2, 2, 2, 2, 2, 3}, std::vector{ - -0.0142902, 0.0475276, -0.0202379, 0.0068127, -0.0014356, - 0.0216673, -0.0502724, 0.0217619, -0.0073618, 0.0015052, - 0.9805321, -0.3976681, 0.1630787, -0.0550419, 0.0115905, - -0.0240895, 0.1068233, -0.0391489, 0.0118970, -0.0028838, - 0.0647545, 0.8075864, -0.4356763, 0.1579985, -0.0332553, - -0.0266718, 0.1603309, -0.3381059, 0.1422714, -0.0294429, - -0.0043941, -0.0370828, 0.1086089, -0.0495287, 0.0140940, - -0.0024274, -0.0257528, -0.1943080, -0.1250338, 0.0345714, - 0.0089300, 0.0887017, 1.3331631, -0.7458905, 0.1632246, - -0.0001051, 0.0000388, -0.0023556, 1.1888711, -0.2985853, - 0.0001022, -0.0002100, 0.0039761, 0.1410895, 0.0036943, - -0.0000457, 0.0001280, -0.0016422, -0.0015651, -0.3644020, - 0.0000215, -0.0000690, 0.0007290, 0.0001535, 1.2376598, - -0.0000103, 0.0000339, -0.0003476, 0.0003460, 0.0344657}, + -0.0142902, 0.0216673, 0.9805321, -0.0240895, 0.0647545, + -0.0266718, -0.0043941, -0.0024274, 0.0089300, -0.0001051, + 0.0001022, -0.0000457, 0.0000215, -0.0000103, 0.0475276, + -0.0502724, -0.3976681, 0.1068233, 0.8075864, 0.1603309, + -0.0370828, -0.0257528, 0.0887017, 0.0000388, -0.0002100, + 0.0001280, -0.0000690, 0.0000339, -0.0202379, 0.0217619, + 0.1630787, -0.0391489, -0.4356763, -0.3381059, 0.1086089, + -0.1943080, 1.3331631, -0.0023556, 0.0039761, -0.0016422, + 0.0007290, -0.0003476, 0.0068127, -0.0073618, -0.0550419, + 0.0118970, 0.1579985, 0.1422714, -0.0495287, -0.1250338, + -0.7458905, 1.1888711, 0.1410895, -0.0015651, 0.0001535, + 0.0003460, -0.0014356, 0.0015052, 0.0115905, -0.0028838, + -0.0332553, -0.0294429, 0.0140940, 0.0345714, 0.1632246, + -0.2985853, 0.0036943, -0.3644020, 1.2376598, 0.0344657}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -1530,13 +1530,13 @@ static const std::map k99l_neutral{ 1.664002, 1.475167, 0.525102}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, std::vector{ - -0.0048819, -0.0033211, -0.0011752, -0.0111043, -0.0074303, - -0.0026368, 0.3350514, 0.1692676, 0.0549054, 0.4123617, - 0.1983483, 0.0618273, 0.3165616, 0.3170480, 0.1180470, - 0.0365816, -0.3207522, -0.1598011, -0.0009949, -0.7038279, - -0.2124898, 0.0006207, -0.2609028, -0.3598097, 0.0000967, - 0.0049228, -0.5908893, -0.0001351, -0.0076509, 1.7572623, - -0.0000017, -0.0000070, 0.0024732}, + -0.0048819, -0.0111043, 0.3350514, 0.4123617, 0.3165616, + 0.0365816, -0.0009949, 0.0006207, 0.0000967, -0.0001351, + -0.0000017, -0.0033211, -0.0074303, 0.1692676, 0.1983483, + 0.3170480, -0.3207522, -0.7038279, -0.2609028, 0.0049228, + -0.0076509, -0.0000070, -0.0011752, -0.0026368, 0.0549054, + 0.0618273, 0.1180470, -0.1598011, -0.2124898, -0.3598097, + -0.5908893, 1.7572623, 0.0024732}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1568,20 +1568,20 @@ static const std::map k99l_neutral{ 0.645727, 0.597422}, std::vector{1, 3, 1, 4, 2, 3, 4, 4, 2, 2, 2, 2, 2, 3}, std::vector{ - -0.0177545, 0.0454456, -0.0193042, 0.0068169, -0.0017508, - 0.0243267, -0.0485781, 0.0211161, -0.0075286, 0.0019640, - 0.9789460, -0.3924185, 0.1618734, -0.0574662, 0.0148069, - -0.0267645, 0.1069584, -0.0368655, 0.0111915, -0.0025055, - 0.0722193, 0.7269210, -0.3930822, 0.1494970, -0.0395888, - -0.0286976, 0.2349714, -0.3618884, 0.1587752, -0.0435787, - -0.0039470, -0.0369796, 0.2088815, -0.0741743, 0.0155664, - -0.0016704, -0.0236862, -0.0521231, -0.1367121, 0.0624252, - 0.0084713, 0.0963446, 1.0964473, -0.5162326, 0.1793129, - -0.0006574, -0.0034411, 0.0018149, -0.3280181, 0.0246532, - 0.0000630, 0.0000634, 0.0038400, 1.3829402, -0.2713697, - -0.0000224, -0.0000410, -0.0005635, 0.0537518, -0.4127011, - 0.0000044, 0.0000070, 0.0001016, -0.0011331, 1.1372676, - -0.0000021, -0.0000033, -0.0000466, 0.0004443, 0.0845943}, + -0.0177545, 0.0243267, 0.9789460, -0.0267645, 0.0722193, + -0.0286976, -0.0039470, -0.0016704, 0.0084713, -0.0006574, + 0.0000630, -0.0000224, 0.0000044, -0.0000021, 0.0454456, + -0.0485781, -0.3924185, 0.1069584, 0.7269210, 0.2349714, + -0.0369796, -0.0236862, 0.0963446, -0.0034411, 0.0000634, + -0.0000410, 0.0000070, -0.0000033, -0.0193042, 0.0211161, + 0.1618734, -0.0368655, -0.3930822, -0.3618884, 0.2088815, + -0.0521231, 1.0964473, 0.0018149, 0.0038400, -0.0005635, + 0.0001016, -0.0000466, 0.0068169, -0.0075286, -0.0574662, + 0.0111915, 0.1494970, 0.1587752, -0.0741743, -0.1367121, + -0.5162326, -0.3280181, 1.3829402, 0.0537518, -0.0011331, + 0.0004443, -0.0017508, 0.0019640, 0.0148069, -0.0025055, + -0.0395888, -0.0435787, 0.0155664, 0.0624252, 0.1793129, + 0.0246532, -0.2713697, -0.4127011, 1.1372676, 0.0845943}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1591,13 +1591,13 @@ static const std::map k99l_neutral{ 1.729602, 1.558351, 0.597422}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, std::vector{ - -0.0052361, -0.0036550, -0.0013384, -0.0114863, -0.0079301, - -0.0028904, 0.3326967, 0.1721273, 0.0598089, 0.4104599, - 0.2006975, 0.0680591, 0.3159546, 0.3265554, 0.1293009, - 0.0409869, -0.3092982, -0.1659193, -0.0002693, -0.7401578, - -0.2553096, 0.0004197, -0.2459051, -0.3975636, 0.0000605, - 0.0038000, -0.8360604, -0.0000878, -0.0059260, 2.0197647, - -0.0000010, -0.0000245, 0.0023142}, + -0.0052361, -0.0114863, 0.3326967, 0.4104599, 0.3159546, + 0.0409869, -0.0002693, 0.0004197, 0.0000605, -0.0000878, + -0.0000010, -0.0036550, -0.0079301, 0.1721273, 0.2006975, + 0.3265554, -0.3092982, -0.7401578, -0.2459051, 0.0038000, + -0.0059260, -0.0000245, -0.0013384, -0.0028904, 0.0598089, + 0.0680591, 0.1293009, -0.1659193, -0.2553096, -0.3975636, + -0.8360604, 2.0197647, 0.0023142}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1629,20 +1629,20 @@ static const std::map k99l_neutral{ 0.696713, 0.626327}, std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 3}, std::vector{ - -0.0188791, 0.0453698, -0.0193666, 0.0070679, -0.0018682, - 0.0248794, -0.0479545, 0.0209557, -0.0077182, 0.0020667, - 0.9788154, -0.3922181, 0.1630000, -0.0598562, 0.0158731, - -0.0273292, 0.1072635, -0.0370227, 0.0116053, -0.0027249, - -0.0299991, 0.2467641, -0.3653089, 0.1661307, -0.0467830, - 0.0747949, 0.7115893, -0.3870696, 0.1528031, -0.0416298, - -0.0037693, -0.0382805, 0.2406295, -0.0893118, 0.0201208, - -0.0016007, -0.0242245, -0.0298301, -0.1670977, 0.0726767, - 0.0081482, 0.1010985, 1.0419102, -0.5332397, 0.1845392, - -0.0005983, -0.0041977, 0.0032733, -0.3651423, 0.0391904, - 0.0000820, 0.0003139, 0.0041410, 1.4197921, -0.2630202, - -0.0000271, -0.0001298, -0.0005236, 0.0917744, -0.4392445, - 0.0000033, 0.0000160, 0.0000687, -0.0004815, 1.1174216, - -0.0000015, -0.0000072, -0.0000299, 0.0002070, 0.0943850}, + -0.0188791, 0.0248794, 0.9788154, -0.0273292, -0.0299991, + 0.0747949, -0.0037693, -0.0016007, 0.0081482, -0.0005983, + 0.0000820, -0.0000271, 0.0000033, -0.0000015, 0.0453698, + -0.0479545, -0.3922181, 0.1072635, 0.2467641, 0.7115893, + -0.0382805, -0.0242245, 0.1010985, -0.0041977, 0.0003139, + -0.0001298, 0.0000160, -0.0000072, -0.0193666, 0.0209557, + 0.1630000, -0.0370227, -0.3653089, -0.3870696, 0.2406295, + -0.0298301, 1.0419102, 0.0032733, 0.0041410, -0.0005236, + 0.0000687, -0.0000299, 0.0070679, -0.0077182, -0.0598562, + 0.0116053, 0.1661307, 0.1528031, -0.0893118, -0.1670977, + -0.5332397, -0.3651423, 1.4197921, 0.0917744, -0.0004815, + 0.0002070, -0.0018682, 0.0020667, 0.0158731, -0.0027249, + -0.0467830, -0.0416298, 0.0201208, 0.0726767, 0.1845392, + 0.0391904, -0.2630202, -0.4392445, 1.1174216, 0.0943850}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1652,13 +1652,13 @@ static const std::map k99l_neutral{ 1.867462, 1.678620, 0.626327}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, std::vector{ - -0.0066340, -0.0044378, -0.0017263, -0.0134569, -0.0089414, - -0.0034703, 0.3241549, 0.1684998, 0.0619773, 0.4042563, - 0.1977728, 0.0705726, 0.3246994, 0.3242036, 0.1366654, - 0.0499760, -0.2691898, -0.1630263, -0.0002788, -0.7553278, - -0.2723236, 0.0004417, -0.2580804, -0.4426046, 0.0000805, - 0.0032600, -0.9067918, -0.0001196, -0.0053319, 2.1182057, - -0.0000015, 0.0000100, 0.0019785}, + -0.0066340, -0.0134569, 0.3241549, 0.4042563, 0.3246994, + 0.0499760, -0.0002788, 0.0004417, 0.0000805, -0.0001196, + -0.0000015, -0.0044378, -0.0089414, 0.1684998, 0.1977728, + 0.3242036, -0.2691898, -0.7553278, -0.2580804, 0.0032600, + -0.0053319, 0.0000100, -0.0017263, -0.0034703, 0.0619773, + 0.0705726, 0.1366654, -0.1630263, -0.2723236, -0.4426046, + -0.9067918, 2.1182057, 0.0019785}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1667,11 +1667,11 @@ static const std::map k99l_neutral{ 1.534569, 0.951074, 0.626327}, std::vector{3, 4, 3, 4, 3, 4, 3, 3, 3, 3, 3}, std::vector{ - 0.0009670, -0.0002091, 0.0049518, -0.0010717, 0.1870176, - -0.0473405, 0.0116097, -0.0193085, 0.5443438, -0.0930002, - 0.2038900, -0.0980748, 0.1435513, 0.0071179, 0.0039834, - 0.2950860, -0.0008202, 0.4826028, 0.0003846, 0.3356767, - -0.0001036, 0.0166744}, + 0.0009670, 0.0049518, 0.1870176, 0.0116097, 0.5443438, + 0.2038900, 0.1435513, 0.0039834, -0.0008202, 0.0003846, + -0.0001036, -0.0002091, -0.0010717, -0.0473405, -0.0193085, + -0.0930002, -0.0980748, 0.0071179, 0.2950860, 0.4826028, + 0.3356767, 0.0166744}, std::vector{5, 1}, std::vector{5, 0})})}, {40, SlaterTypeAtom( @@ -1694,20 +1694,20 @@ static const std::map k99l_neutral{ 0.730087, 0.643883}, std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 3}, std::vector{ - -0.0200934, 0.0451571, -0.0193800, 0.0072585, -0.0019166, - 0.0255938, -0.0474142, 0.0208376, -0.0078637, 0.0021032, - 0.9785096, -0.3916837, 0.1639511, -0.0618098, 0.0163762, - -0.0282160, 0.1080504, -0.0375782, 0.0122299, -0.0028827, - -0.0300996, 0.2710428, -0.3774636, 0.1755691, -0.0493803, - 0.0766117, 0.6865250, -0.3754797, 0.1525955, -0.0415791, - -0.0038354, -0.0379529, 0.2634943, -0.1023089, 0.0231827, - -0.0016429, -0.0251887, -0.0546856, -0.1785952, 0.0778035, - 0.0086180, 0.1054057, 1.0569892, -0.5801306, 0.2025866, - -0.0009570, -0.0079323, -0.0150192, -0.3511833, 0.0285603, - 0.0001423, 0.0008655, 0.0058579, 1.4278307, -0.2589845, - -0.0000464, -0.0003133, -0.0008924, 0.1234594, -0.4372861, - 0.0000045, 0.0000312, 0.0000901, -0.0002587, 1.0982977, - -0.0000020, -0.0000140, -0.0000387, 0.0001264, 0.1000195}, + -0.0200934, 0.0255938, 0.9785096, -0.0282160, -0.0300996, + 0.0766117, -0.0038354, -0.0016429, 0.0086180, -0.0009570, + 0.0001423, -0.0000464, 0.0000045, -0.0000020, 0.0451571, + -0.0474142, -0.3916837, 0.1080504, 0.2710428, 0.6865250, + -0.0379529, -0.0251887, 0.1054057, -0.0079323, 0.0008655, + -0.0003133, 0.0000312, -0.0000140, -0.0193800, 0.0208376, + 0.1639511, -0.0375782, -0.3774636, -0.3754797, 0.2634943, + -0.0546856, 1.0569892, -0.0150192, 0.0058579, -0.0008924, + 0.0000901, -0.0000387, 0.0072585, -0.0078637, -0.0618098, + 0.0122299, 0.1755691, 0.1525955, -0.1023089, -0.1785952, + -0.5801306, -0.3511833, 1.4278307, 0.1234594, -0.0002587, + 0.0001264, -0.0019166, 0.0021032, 0.0163762, -0.0028827, + -0.0493803, -0.0415791, 0.0231827, 0.0778035, 0.2025866, + 0.0285603, -0.2589845, -0.4372861, 1.0982977, 0.1000195}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1717,13 +1717,13 @@ static const std::map k99l_neutral{ 2.017179, 1.812481, 0.643883}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, std::vector{ - -0.0087377, -0.0057480, -0.0023582, -0.0164355, -0.0107973, - -0.0044263, 0.3174449, 0.1676956, 0.0650633, 0.3978674, - 0.1957775, 0.0732587, 0.3281361, 0.3259147, 0.1459484, - 0.0633748, -0.2362467, -0.1616033, 0.0003157, -0.7669762, - -0.2856684, 0.0002935, -0.2724428, -0.4814032, 0.0000553, - 0.0036571, -0.8960979, -0.0000931, -0.0061078, 2.1353732, - -0.0000001, 0.0000090, 0.0019542}, + -0.0087377, -0.0164355, 0.3174449, 0.3978674, 0.3281361, + 0.0633748, 0.0003157, 0.0002935, 0.0000553, -0.0000931, + -0.0000001, -0.0057480, -0.0107973, 0.1676956, 0.1957775, + 0.3259147, -0.2362467, -0.7669762, -0.2724428, 0.0036571, + -0.0061078, 0.0000090, -0.0023582, -0.0044263, 0.0650633, + 0.0732587, 0.1459484, -0.1616033, -0.2856684, -0.4814032, + -0.8960979, 2.1353732, 0.0019542}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1732,11 +1732,11 @@ static const std::map k99l_neutral{ 1.602841, 1.043033, 0.643884}, std::vector{3, 4, 3, 4, 3, 4, 3, 3, 3, 3, 3}, std::vector{ - 0.0009114, -0.0002287, 0.0048085, -0.0012234, 0.1898195, - -0.0514088, 0.0069596, -0.0137274, 0.5779562, -0.1299196, - 0.1954391, -0.1192217, 0.1162553, 0.0397585, 0.0030268, - 0.3846543, -0.0006565, 0.4816006, 0.0003234, 0.2414336, - -0.0000648, 0.0043192}, + 0.0009114, 0.0048085, 0.1898195, 0.0069596, 0.5779562, + 0.1954391, 0.1162553, 0.0030268, -0.0006565, 0.0003234, + -0.0000648, -0.0002287, -0.0012234, -0.0514088, -0.0137274, + -0.1299196, -0.1192217, 0.0397585, 0.3846543, 0.4816006, + 0.2414336, 0.0043192}, std::vector{5, 2}, std::vector{5, 0})})}, {41, SlaterTypeAtom( @@ -1759,20 +1759,20 @@ static const std::map k99l_neutral{ 0.656651}, std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 3}, std::vector{ - -0.0207875, 0.0455627, -0.0196595, 0.0074814, -0.0019209, - 0.0257242, -0.0470486, 0.0207850, -0.0079572, 0.0020618, - 0.9788028, -0.3925830, 0.1654445, -0.0633958, 0.0163216, - -0.0282611, 0.1083254, -0.0379852, 0.0126932, -0.0030020, - -0.0300606, 0.2805837, -0.3826565, 0.1809874, -0.0489758, - 0.0769261, 0.6753090, -0.3711814, 0.1544191, -0.0406997, - -0.0038361, -0.0410331, 0.2815037, -0.1235122, 0.0299072, - -0.0016970, -0.0268361, -0.0644218, -0.2264745, 0.0843253, - 0.0084896, 0.1100242, 1.0496388, -0.6930958, 0.2138689, - -0.0008054, -0.0068085, -0.0176980, -0.1515771, 0.0093458, - 0.0001100, 0.0006478, 0.0056489, 1.4016765, -0.3456983, - -0.0000300, -0.0002029, -0.0005838, 0.1174194, -0.3368801, - 0.0000039, 0.0000222, 0.0000622, -0.0058731, 1.1020828, - -0.0000017, -0.0000126, -0.0000399, -0.0000076, 0.0845055}, + -0.0207875, 0.0257242, 0.9788028, -0.0282611, -0.0300606, + 0.0769261, -0.0038361, -0.0016970, 0.0084896, -0.0008054, + 0.0001100, -0.0000300, 0.0000039, -0.0000017, 0.0455627, + -0.0470486, -0.3925830, 0.1083254, 0.2805837, 0.6753090, + -0.0410331, -0.0268361, 0.1100242, -0.0068085, 0.0006478, + -0.0002029, 0.0000222, -0.0000126, -0.0196595, 0.0207850, + 0.1654445, -0.0379852, -0.3826565, -0.3711814, 0.2815037, + -0.0644218, 1.0496388, -0.0176980, 0.0056489, -0.0005838, + 0.0000622, -0.0000399, 0.0074814, -0.0079572, -0.0633958, + 0.0126932, 0.1809874, 0.1544191, -0.1235122, -0.2264745, + -0.6930958, -0.1515771, 1.4016765, 0.1174194, -0.0058731, + -0.0000076, -0.0019209, 0.0020618, 0.0163216, -0.0030020, + -0.0489758, -0.0406997, 0.0299072, 0.0843253, 0.2138689, + 0.0093458, -0.3456983, -0.3368801, 1.1020828, 0.0845055}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -1782,13 +1782,13 @@ static const std::map k99l_neutral{ 2.181603, 1.942735, 0.656651}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, std::vector{ - -0.0095873, -0.0064429, -0.0028775, -0.0172981, -0.0116229, - -0.0052050, 0.3115825, 0.1684661, 0.0697544, 0.3837879, - 0.1909675, 0.0749692, 0.3185574, 0.3236150, 0.1577560, - 0.0914658, -0.1993589, -0.1638871, 0.0011490, -0.7640055, - -0.2818878, 0.0001244, -0.3019044, -0.5174511, 0.0000384, - 0.0053615, -0.8453690, -0.0000804, -0.0089047, 2.1048178, - 0.0000002, -0.0000132, 0.0019857}, + -0.0095873, -0.0172981, 0.3115825, 0.3837879, 0.3185574, + 0.0914658, 0.0011490, 0.0001244, 0.0000384, -0.0000804, + 0.0000002, -0.0064429, -0.0116229, 0.1684661, 0.1909675, + 0.3236150, -0.1993589, -0.7640055, -0.3019044, 0.0053615, + -0.0089047, -0.0000132, -0.0028775, -0.0052050, 0.0697544, + 0.0749692, 0.1577560, -0.1638871, -0.2818878, -0.5174511, + -0.8453690, 2.1048178, 0.0019857}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1797,11 +1797,11 @@ static const std::map k99l_neutral{ 1.622145, 1.012512, 0.656651}, std::vector{3, 4, 3, 4, 3, 4, 3, 3, 3, 3, 3}, std::vector{ - 0.0009259, -0.0002370, 0.0046595, -0.0012064, 0.1845676, - -0.0480327, 0.0117910, -0.0108282, 0.6092961, -0.1478087, - 0.2100029, -0.1227696, 0.0698855, 0.0663925, 0.0011129, - 0.4007115, 0.0000262, 0.4558844, 0.0000696, 0.2598285, - -0.0000116, 0.0058349}, + 0.0009259, 0.0046595, 0.1845676, 0.0117910, 0.6092961, + 0.2100029, 0.0698855, 0.0011129, 0.0000262, 0.0000696, + -0.0000116, -0.0002370, -0.0012064, -0.0480327, -0.0108282, + -0.1478087, -0.1227696, 0.0663925, 0.4007115, 0.4558844, + 0.2598285, 0.0058349}, std::vector{5, 4}, std::vector{5, 0})})}, {42, SlaterTypeAtom( @@ -1824,20 +1824,20 @@ static const std::map k99l_neutral{ 0.667426}, std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 3}, std::vector{ - -0.0215607, 0.0455870, -0.0197491, 0.0076467, -0.0019463, - 0.0259515, -0.0464268, 0.0206067, -0.0080211, 0.0020747, - 0.9787856, -0.3926623, 0.1665049, -0.0649656, 0.0166004, - -0.0285316, 0.1078837, -0.0378021, 0.0128633, -0.0028652, - -0.0308321, 0.2926818, -0.3864484, 0.1859491, -0.0506314, - 0.0784890, 0.6598986, -0.3646561, 0.1546092, -0.0407134, - -0.0037055, -0.0427041, 0.3122055, -0.1343980, 0.0305835, - -0.0014479, -0.0252897, -0.0286266, -0.2460812, 0.0933510, - 0.0085161, 0.1181144, 0.9712118, -0.6113319, 0.2025343, - -0.0011190, -0.0113283, -0.0014743, -0.2268674, 0.0205952, - 0.0000728, 0.0005304, 0.0042619, 1.3814335, -0.3400054, - -0.0000201, -0.0001898, -0.0000973, 0.1491612, -0.3285032, - 0.0000019, 0.0000139, 0.0000020, -0.0057063, 1.0755090, - -0.0000008, -0.0000101, -0.0000090, -0.0002989, 0.0968801}, + -0.0215607, 0.0259515, 0.9787856, -0.0285316, -0.0308321, + 0.0784890, -0.0037055, -0.0014479, 0.0085161, -0.0011190, + 0.0000728, -0.0000201, 0.0000019, -0.0000008, 0.0455870, + -0.0464268, -0.3926623, 0.1078837, 0.2926818, 0.6598986, + -0.0427041, -0.0252897, 0.1181144, -0.0113283, 0.0005304, + -0.0001898, 0.0000139, -0.0000101, -0.0197491, 0.0206067, + 0.1665049, -0.0378021, -0.3864484, -0.3646561, 0.3122055, + -0.0286266, 0.9712118, -0.0014743, 0.0042619, -0.0000973, + 0.0000020, -0.0000090, 0.0076467, -0.0080211, -0.0649656, + 0.0128633, 0.1859491, 0.1546092, -0.1343980, -0.2460812, + -0.6113319, -0.2268674, 1.3814335, 0.1491612, -0.0057063, + -0.0002989, -0.0019463, 0.0020747, 0.0166004, -0.0028652, + -0.0506314, -0.0407134, 0.0305835, 0.0933510, 0.2025343, + 0.0205952, -0.3400054, -0.3285032, 1.0755090, 0.0968801}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -1847,13 +1847,13 @@ static const std::map k99l_neutral{ 2.310849, 2.054575, 0.667426}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, std::vector{ - -0.0063586, -0.0042897, -0.0020197, -0.0129245, -0.0087687, - -0.0041490, 0.2871732, 0.1502529, 0.0639549, 0.3570015, - 0.1695017, 0.0674084, 0.3400397, 0.3047416, 0.1527488, - 0.1139194, -0.1282251, -0.1384363, -0.0001065, -0.7567888, - -0.2776544, 0.0005742, -0.3264058, -0.5533700, 0.0001843, - 0.0069826, -0.8546911, -0.0002866, -0.0114316, 2.1284585, - -0.0000029, -0.0000264, 0.0017645}, + -0.0063586, -0.0129245, 0.2871732, 0.3570015, 0.3400397, + 0.1139194, -0.0001065, 0.0005742, 0.0001843, -0.0002866, + -0.0000029, -0.0042897, -0.0087687, 0.1502529, 0.1695017, + 0.3047416, -0.1282251, -0.7567888, -0.3264058, 0.0069826, + -0.0114316, -0.0000264, -0.0020197, -0.0041490, 0.0639549, + 0.0674084, 0.1527488, -0.1384363, -0.2776544, -0.5533700, + -0.8546911, 2.1284585, 0.0017645}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1862,11 +1862,11 @@ static const std::map k99l_neutral{ 1.721238, 1.089989, 0.667426}, std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3}, std::vector{ - 0.0008596, -0.0002537, 0.0044399, -0.0013349, 0.0047783, - 0.0051453, 0.1969213, -0.0649623, 0.6297033, -0.1740255, - 0.1950172, -0.1314272, 0.0548687, 0.0936650, 0.0004897, - 0.4339458, 0.0001432, 0.4488221, -0.0000627, 0.2219144, - 0.0000124, 0.0029497}, + 0.0008596, 0.0044399, 0.0047783, 0.1969213, 0.6297033, + 0.1950172, 0.0548687, 0.0004897, 0.0001432, -0.0000627, + 0.0000124, -0.0002537, -0.0013349, 0.0051453, -0.0649623, + -0.1740255, -0.1314272, 0.0936650, 0.4339458, 0.4488221, + 0.2219144, 0.0029497}, std::vector{5, 5}, std::vector{5, 0})})}, {43, SlaterTypeAtom( @@ -1889,20 +1889,20 @@ static const std::map k99l_neutral{ 0.680109}, std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 2}, std::vector{ - -0.0219095, 0.0415437, -0.0179065, 0.0070424, -0.0017797, - 0.0269516, -0.0445812, 0.0198090, -0.0079018, 0.0020377, - 0.9754829, -0.3853652, 0.1639985, -0.0652693, 0.0166127, - -0.0300293, 0.1009901, -0.0329439, 0.0103547, -0.0020786, - -0.0320959, 0.3592739, -0.3972245, 0.1936762, -0.0534145, - 0.0839449, 0.5749670, -0.3158886, 0.1347856, -0.0360144, - -0.0035569, -0.0582885, 0.3800262, -0.1391842, 0.0301671, - -0.0007969, -0.0219463, 0.1675627, -0.2709719, 0.1101126, - 0.0074374, 0.1449735, 0.5712894, -0.1630909, 0.0945927, - -0.0004738, -0.0036422, 0.1294286, -0.6793490, 0.1191161, - 0.0000254, 0.0000299, 0.0043304, 1.4442081, -0.3332448, - -0.0000069, -0.0000443, -0.0002813, 0.1216703, -0.3433390, - 0.0000008, 0.0000065, 0.0000825, -0.0008762, 0.6036055, - -0.0000004, -0.0000038, -0.0000480, 0.0004937, 0.5643350}, + -0.0219095, 0.0269516, 0.9754829, -0.0300293, -0.0320959, + 0.0839449, -0.0035569, -0.0007969, 0.0074374, -0.0004738, + 0.0000254, -0.0000069, 0.0000008, -0.0000004, 0.0415437, + -0.0445812, -0.3853652, 0.1009901, 0.3592739, 0.5749670, + -0.0582885, -0.0219463, 0.1449735, -0.0036422, 0.0000299, + -0.0000443, 0.0000065, -0.0000038, -0.0179065, 0.0198090, + 0.1639985, -0.0329439, -0.3972245, -0.3158886, 0.3800262, + 0.1675627, 0.5712894, 0.1294286, 0.0043304, -0.0002813, + 0.0000825, -0.0000480, 0.0070424, -0.0079018, -0.0652693, + 0.0103547, 0.1936762, 0.1347856, -0.1391842, -0.2709719, + -0.1630909, -0.6793490, 1.4442081, 0.1216703, -0.0008762, + 0.0004937, -0.0017797, 0.0020377, 0.0166127, -0.0020786, + -0.0534145, -0.0360144, 0.0301671, 0.1101126, 0.0945927, + 0.1191161, -0.3332448, -0.3433390, 0.6036055, 0.5643350}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -1912,13 +1912,13 @@ static const std::map k99l_neutral{ 2.425902, 2.175861, 0.680109}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, std::vector{ - -0.0074757, -0.0052891, -0.0027077, -0.0140336, -0.0099752, - -0.0051234, 0.2820514, 0.1530758, 0.0709520, 0.3351059, - 0.1606575, 0.0689970, 0.2995358, 0.2919110, 0.1620222, - 0.1766295, -0.0898887, -0.1394585, 0.0015497, -0.7672772, - -0.2985973, 0.0001183, -0.3328028, -0.5791179, 0.0001046, - 0.0066631, -0.8629667, -0.0001818, -0.0111822, 2.1558945, - -0.0000009, -0.0000173, 0.0016813}, + -0.0074757, -0.0140336, 0.2820514, 0.3351059, 0.2995358, + 0.1766295, 0.0015497, 0.0001183, 0.0001046, -0.0001818, + -0.0000009, -0.0052891, -0.0099752, 0.1530758, 0.1606575, + 0.2919110, -0.0898887, -0.7672772, -0.3328028, 0.0066631, + -0.0111822, -0.0000173, -0.0027077, -0.0051234, 0.0709520, + 0.0689970, 0.1620222, -0.1394585, -0.2985973, -0.5791179, + -0.8629667, 2.1558945, 0.0016813}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1927,11 +1927,11 @@ static const std::map k99l_neutral{ 1.987935, 1.308653, 0.680109}, std::vector{3, 4, 3, 3, 3, 4, 3, 3, 3, 3, 3}, std::vector{ - 0.0007022, -0.0002580, 0.0038386, -0.0014443, 0.0033116, - 0.0030540, 0.1955376, -0.0681994, 0.6302851, -0.1990100, - 0.1826545, -0.1444734, 0.0660937, 0.0882628, 0.0009246, - 0.4470187, 0.0001187, 0.4725979, -0.0000382, 0.1798436, - 0.0000065, 0.0010160}, + 0.0007022, 0.0038386, 0.0033116, 0.1955376, 0.6302851, + 0.1826545, 0.0660937, 0.0009246, 0.0001187, -0.0000382, + 0.0000065, -0.0002580, -0.0014443, 0.0030540, -0.0681994, + -0.1990100, -0.1444734, 0.0882628, 0.4470187, 0.4725979, + 0.1798436, 0.0010160}, std::vector{5, 5}, std::vector{5, 0})})}, {44, SlaterTypeAtom( @@ -1954,20 +1954,20 @@ static const std::map k99l_neutral{ 0.666974}, std::vector{1, 3, 1, 4, 2, 3, 4, 4, 2, 2, 2, 2, 2, 2}, std::vector{ - 0.0232844, 0.0427250, -0.0185471, 0.0073663, -0.0017416, - -0.0274222, -0.0443646, 0.0198170, -0.0079812, 0.0019308, - -0.9760985, -0.3870782, 0.1657759, -0.0665739, 0.0158502, - 0.0306301, 0.1033482, -0.0349013, 0.0113269, -0.0021273, - -0.0848102, 0.5740429, -0.3173127, 0.1366179, -0.0342669, - 0.0322299, 0.3630361, -0.4040189, 0.1986110, -0.0513852, - 0.0037650, -0.0543563, 0.3882453, -0.1406479, 0.0288306, - 0.0006079, -0.0189611, 0.0943775, -0.2616184, 0.1029374, - -0.0089046, 0.1460586, 0.4532919, 0.0937876, 0.0526167, - 0.0017707, -0.0155637, 0.3080575, -0.9162615, 0.1498782, - -0.0000240, 0.0000402, 0.0054792, 1.3957461, -0.3527653, - 0.0000059, -0.0000458, -0.0004548, 0.1378832, -0.2507132, - -0.0000006, 0.0000053, 0.0001380, -0.0006417, 0.5876874, - 0.0000004, -0.0000074, -0.0000907, -0.0011817, 0.5402123}, + 0.0232844, -0.0274222, -0.9760985, 0.0306301, -0.0848102, + 0.0322299, 0.0037650, 0.0006079, -0.0089046, 0.0017707, + -0.0000240, 0.0000059, -0.0000006, 0.0000004, 0.0427250, + -0.0443646, -0.3870782, 0.1033482, 0.5740429, 0.3630361, + -0.0543563, -0.0189611, 0.1460586, -0.0155637, 0.0000402, + -0.0000458, 0.0000053, -0.0000074, -0.0185471, 0.0198170, + 0.1657759, -0.0349013, -0.3173127, -0.4040189, 0.3882453, + 0.0943775, 0.4532919, 0.3080575, 0.0054792, -0.0004548, + 0.0001380, -0.0000907, 0.0073663, -0.0079812, -0.0665739, + 0.0113269, 0.1366179, 0.1986110, -0.1406479, -0.2616184, + 0.0937876, -0.9162615, 1.3957461, 0.1378832, -0.0006417, + -0.0011817, -0.0017416, 0.0019308, 0.0158502, -0.0021273, + -0.0342669, -0.0513852, 0.0288306, 0.1029374, 0.0526167, + 0.1498782, -0.3527653, -0.2507132, 0.5876874, 0.5402123}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -1977,13 +1977,13 @@ static const std::map k99l_neutral{ 2.569516, 2.280173, 0.666974}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, std::vector{ - -0.0050486, -0.0041061, -0.0024685, -0.0102848, -0.0083052, - -0.0049999, 0.2701542, 0.1518429, 0.0792914, 0.2931985, - 0.1382257, 0.0646754, 0.2132710, 0.2520952, 0.1652811, - 0.2983828, -0.0182836, -0.1378165, 0.0029538, -0.7586737, - -0.2946319, -0.0002784, -0.3539394, -0.6032269, 0.0000480, - 0.0088514, -0.8681875, -0.0001129, -0.0145826, 2.1712717, - -0.0000001, -0.0000295, 0.0015824}, + -0.0050486, -0.0102848, 0.2701542, 0.2931985, 0.2132710, + 0.2983828, 0.0029538, -0.0002784, 0.0000480, -0.0001129, + -0.0000001, -0.0041061, -0.0083052, 0.1518429, 0.1382257, + 0.2520952, -0.0182836, -0.7586737, -0.3539394, 0.0088514, + -0.0145826, -0.0000295, -0.0024685, -0.0049999, 0.0792914, + 0.0646754, 0.1652811, -0.1378165, -0.2946319, -0.6032269, + -0.8681875, 2.1712717, 0.0015824}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -1992,11 +1992,11 @@ static const std::map k99l_neutral{ 1.968988, 1.217727, 0.666974}, std::vector{3, 4, 3, 4, 3, 4, 3, 3, 3, 3, 3}, std::vector{ - 0.0007669, -0.0002571, 0.0041056, -0.0014038, 0.1072652, - -0.0318848, 0.0733546, -0.0289637, 0.6346140, -0.1961167, - 0.1971960, -0.1545370, 0.0680989, 0.1002518, 0.0010400, - 0.4581675, 0.0004065, 0.4503422, 0.0000600, 0.2095372, - 0.0000119, 0.0029183}, + 0.0007669, 0.0041056, 0.1072652, 0.0733546, 0.6346140, + 0.1971960, 0.0680989, 0.0010400, 0.0004065, 0.0000600, + 0.0000119, -0.0002571, -0.0014038, -0.0318848, -0.0289637, + -0.1961167, -0.1545370, 0.1002518, 0.4581675, 0.4503422, + 0.2095372, 0.0029183}, std::vector{5, 5}, std::vector{5, 2})})}, {45, SlaterTypeAtom( @@ -2019,20 +2019,20 @@ static const std::map k99l_neutral{ 0.665761}, std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 2}, std::vector{ - -0.0234303, 0.0431745, -0.0188112, 0.0075587, -0.0017153, - 0.0267584, -0.0434916, 0.0195000, -0.0079073, 0.0018354, - 0.9766496, -0.3882523, 0.1671637, -0.0679417, 0.0155290, - -0.0304873, 0.1027462, -0.0348174, 0.0117894, -0.0021563, - -0.0319308, 0.3696220, -0.4058314, 0.2013116, -0.0499831, - 0.0847538, 0.5639108, -0.3120984, 0.1372687, -0.0331423, - -0.0034107, -0.0594986, 0.4104920, -0.1665171, 0.0342975, - -0.0008051, -0.0194587, 0.0915771, -0.3036682, 0.1120336, - 0.0078500, 0.1621138, 0.4608221, -0.0619054, 0.0985604, - -0.0010981, -0.0230732, 0.2776354, -0.7187318, 0.0833338, - 0.0000027, 0.0002728, 0.0051626, 1.4100085, -0.3540430, - 0.0000026, -0.0001313, -0.0002238, 0.1346605, -0.2201497, - -0.0000015, 0.0000284, 0.0000835, -0.0014940, 0.5636576, - 0.0000010, -0.0000215, -0.0000516, 0.0002571, 0.5515493}, + -0.0234303, 0.0267584, 0.9766496, -0.0304873, -0.0319308, + 0.0847538, -0.0034107, -0.0008051, 0.0078500, -0.0010981, + 0.0000027, 0.0000026, -0.0000015, 0.0000010, 0.0431745, + -0.0434916, -0.3882523, 0.1027462, 0.3696220, 0.5639108, + -0.0594986, -0.0194587, 0.1621138, -0.0230732, 0.0002728, + -0.0001313, 0.0000284, -0.0000215, -0.0188112, 0.0195000, + 0.1671637, -0.0348174, -0.4058314, -0.3120984, 0.4104920, + 0.0915771, 0.4608221, 0.2776354, 0.0051626, -0.0002238, + 0.0000835, -0.0000516, 0.0075587, -0.0079073, -0.0679417, + 0.0117894, 0.2013116, 0.1372687, -0.1665171, -0.3036682, + -0.0619054, -0.7187318, 1.4100085, 0.1346605, -0.0014940, + 0.0002571, -0.0017153, 0.0018354, 0.0155290, -0.0021563, + -0.0499831, -0.0331423, 0.0342975, 0.1120336, 0.0985604, + 0.0833338, -0.3540430, -0.2201497, 0.5636576, 0.5515493}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -2042,13 +2042,13 @@ static const std::map k99l_neutral{ 2.693156, 2.388176, 0.665761}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, std::vector{ - -0.0045047, -0.0037801, -0.0025272, -0.0094416, -0.0078492, - -0.0052435, 0.2444900, 0.1342656, 0.0764002, 0.2515044, - 0.1026535, 0.0481172, 0.1487164, 0.1998676, 0.1495745, - 0.4188709, 0.0917079, -0.0959767, 0.0037532, -0.7534710, - -0.2973272, -0.0005301, -0.3688023, -0.6254309, 0.0000232, - 0.0102028, -0.8709591, -0.0000853, -0.0167588, 2.1847584, - 0.0000003, -0.0000343, 0.0015338}, + -0.0045047, -0.0094416, 0.2444900, 0.2515044, 0.1487164, + 0.4188709, 0.0037532, -0.0005301, 0.0000232, -0.0000853, + 0.0000003, -0.0037801, -0.0078492, 0.1342656, 0.1026535, + 0.1998676, 0.0917079, -0.7534710, -0.3688023, 0.0102028, + -0.0167588, -0.0000343, -0.0025272, -0.0052435, 0.0764002, + 0.0481172, 0.1495745, -0.0959767, -0.2973272, -0.6254309, + -0.8709591, 2.1847584, 0.0015338}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2057,11 +2057,11 @@ static const std::map k99l_neutral{ 1.964992, 1.227727, 0.665761}, std::vector{3, 4, 3, 4, 3, 4, 3, 3, 3, 3, 3}, std::vector{ - 0.0009286, -0.0003408, 0.0046539, -0.0017507, 0.0855810, - -0.0256817, 0.0822445, -0.0321380, 0.6544581, -0.2153404, - 0.2038421, -0.1730314, 0.0524595, 0.1507610, 0.0010945, - 0.4976056, 0.0004051, 0.4298886, 0.0001290, 0.1650297, - 0.0000004, 0.0007133}, + 0.0009286, 0.0046539, 0.0855810, 0.0822445, 0.6544581, + 0.2038421, 0.0524595, 0.0010945, 0.0004051, 0.0001290, + 0.0000004, -0.0003408, -0.0017507, -0.0256817, -0.0321380, + -0.2153404, -0.1730314, 0.1507610, 0.4976056, 0.4298886, + 0.1650297, 0.0007133}, std::vector{5, 5}, std::vector{5, 3})})}, {46, SlaterTypeAtom( @@ -2081,17 +2081,17 @@ static const std::map k99l_neutral{ 0.998788, 0.819759}, std::vector{1, 3, 1, 2, 3, 4, 2, 4, 4, 2, 2, 3, 2, 1}, std::vector{ - -0.0065116, -0.0074969, 0.0037378, 0.0012466, 0.0128186, - 0.0134169, -0.0068092, -0.0021674, 0.9262564, 0.3124149, - -0.1361160, -0.0551328, 0.1171537, 0.2167267, -0.1884784, - -0.1745136, -0.0385269, -0.0557486, -0.0723338, -0.1256310, - 0.0085097, -0.0362660, -0.0650638, -0.1202308, -0.0057155, - -1.0991398, 1.0491518, 1.0316248, 0.0005375, -0.0248751, - 0.0402924, 0.3689975, -0.0006088, 0.0013077, -0.3485029, - 0.2636284, 0.0006199, -0.0022260, -0.9579142, -2.0542967, - -0.0000306, 0.0003207, -0.0061267, 1.4490671, 0.0000568, - -0.0002444, 0.0007871, 0.1039562, 0.0000839, -0.0003416, - 0.0010208, -0.0119308, -0.0001308, 0.0005348, -0.0016359, + -0.0065116, 0.0128186, 0.9262564, 0.1171537, -0.0385269, + 0.0085097, -0.0057155, 0.0005375, -0.0006088, 0.0006199, + -0.0000306, 0.0000568, 0.0000839, -0.0001308, -0.0074969, + 0.0134169, 0.3124149, 0.2167267, -0.0557486, -0.0362660, + -1.0991398, -0.0248751, 0.0013077, -0.0022260, 0.0003207, + -0.0002444, -0.0003416, 0.0005348, 0.0037378, -0.0068092, + -0.1361160, -0.1884784, -0.0723338, -0.0650638, 1.0491518, + 0.0402924, -0.3485029, -0.9579142, -0.0061267, 0.0007871, + 0.0010208, -0.0016359, 0.0012466, -0.0021674, -0.0551328, + -0.1745136, -0.1256310, -0.1202308, 1.0316248, 0.3689975, + 0.2636284, -2.0542967, 1.4490671, 0.1039562, -0.0119308, 0.0201819}, std::vector{1, 1, 1, 1}, std::vector{1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2101,13 +2101,13 @@ static const std::map k99l_neutral{ 2.806387, 2.467078, 0.819759}, std::vector{2, 3, 2, 3, 3, 2, 3, 3, 3, 2, 2}, std::vector{ - -0.0054593, -0.0041170, -0.0029942, -0.0106678, -0.0080445, - -0.0058879, 0.2334683, 0.1174424, 0.0682619, 0.2187363, - 0.0776364, 0.0311137, 0.2042107, 0.1862776, 0.1419942, - 0.4113571, 0.1565152, -0.0594948, 0.0029849, -0.7262872, - -0.2709552, -0.0002034, -0.4038500, -0.6594669, 0.0001552, - 0.0142393, -0.9139537, -0.0002740, -0.0224917, 2.2272338, - -0.0000024, -0.0000745, 0.0024681}, + -0.0054593, -0.0106678, 0.2334683, 0.2187363, 0.2042107, + 0.4113571, 0.0029849, -0.0002034, 0.0001552, -0.0002740, + -0.0000024, -0.0041170, -0.0080445, 0.1174424, 0.0776364, + 0.1862776, 0.1565152, -0.7262872, -0.4038500, 0.0142393, + -0.0224917, -0.0000745, -0.0029942, -0.0058879, 0.0682619, + 0.0311137, 0.1419942, -0.0594948, -0.2709552, -0.6594669, + -0.9139537, 2.2272338, 0.0024681}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2116,11 +2116,11 @@ static const std::map k99l_neutral{ 2.106938, 1.250135, 0.819759}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0009741, -0.0003947, 0.0046706, -0.0019555, -0.0137973, - 0.0125953, 0.1879478, -0.0744232, 0.5063660, -0.1043247, - 0.3362414, -0.2573355, 0.0408972, 0.1347941, 0.0011194, - 0.4653239, 0.0000858, 0.4237954, -0.0000127, 0.2203384, - 0.0000048, 0.0191275}, + 0.0009741, 0.0046706, -0.0137973, 0.1879478, 0.5063660, + 0.3362414, 0.0408972, 0.0011194, 0.0000858, -0.0000127, + 0.0000048, -0.0003947, -0.0019555, 0.0125953, -0.0744232, + -0.1043247, -0.2573355, 0.1347941, 0.4653239, 0.4237954, + 0.2203384, 0.0191275}, std::vector{5, 5}, std::vector{5, 5})})}, {47, SlaterTypeAtom( @@ -2143,20 +2143,20 @@ static const std::map k99l_neutral{ 0.663294}, std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 2}, std::vector{ - -0.0249463, 0.0397871, -0.0173562, 0.0070924, -0.0014801, - 0.0279319, -0.0405433, 0.0182861, -0.0075458, 0.0015959, - 0.9727086, -0.3810597, 0.1654469, -0.0685857, 0.0143847, - -0.0337753, 0.0969467, -0.0318908, 0.0107924, -0.0019778, - -0.0362467, 0.4275905, -0.4139058, 0.2086400, -0.0461251, - 0.0960288, 0.4841259, -0.2675541, 0.1246272, -0.0271509, - -0.0042042, -0.0824896, 0.4962657, -0.2527818, 0.0525889, - -0.0009434, -0.0269850, 0.2221040, -0.5035254, 0.1374074, - 0.0082152, 0.1886970, 0.4960442, -0.5095789, 0.1320003, - -0.0001941, -0.0005026, 0.0282383, -0.1083021, -0.0494609, - 0.0001426, 0.0004284, -0.0086790, 1.4622619, -0.2588647, - -0.0000249, -0.0001368, 0.0017522, 0.1661500, -0.2187850, - 0.0000029, 0.0000216, -0.0001031, -0.0002104, 0.5413805, - -0.0000019, -0.0000145, 0.0000631, 0.0004717, 0.5502496}, + -0.0249463, 0.0279319, 0.9727086, -0.0337753, -0.0362467, + 0.0960288, -0.0042042, -0.0009434, 0.0082152, -0.0001941, + 0.0001426, -0.0000249, 0.0000029, -0.0000019, 0.0397871, + -0.0405433, -0.3810597, 0.0969467, 0.4275905, 0.4841259, + -0.0824896, -0.0269850, 0.1886970, -0.0005026, 0.0004284, + -0.0001368, 0.0000216, -0.0000145, -0.0173562, 0.0182861, + 0.1654469, -0.0318908, -0.4139058, -0.2675541, 0.4962657, + 0.2221040, 0.4960442, 0.0282383, -0.0086790, 0.0017522, + -0.0001031, 0.0000631, 0.0070924, -0.0075458, -0.0685857, + 0.0107924, 0.2086400, 0.1246272, -0.2527818, -0.5035254, + -0.5095789, -0.1083021, 1.4622619, 0.1661500, -0.0002104, + 0.0004717, -0.0014801, 0.0015959, 0.0143847, -0.0019778, + -0.0461251, -0.0271509, 0.0525889, 0.1374074, 0.1320003, + -0.0494609, -0.2588647, -0.2187850, 0.5413805, 0.5502496}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 0}), SlaterTypeAtomicShell( @@ -2166,13 +2166,13 @@ static const std::map k99l_neutral{ 2.956246, 1.903964, 0.663294}, std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 2}, std::vector{ - -0.0119946, 0.0277335, -0.0192415, -0.0145273, 0.0321879, - -0.0221456, -0.0910690, 0.1548314, -0.1056304, 0.9163004, - -0.6168692, 0.3096237, 0.2254388, -0.0961471, -0.0107746, - 0.0061803, 0.7911584, -0.3417783, -0.0019624, 0.3369847, - -0.6569599, -0.0007372, -0.0138382, -0.3915365, 0.0008735, - 0.0238263, 1.7235547, 0.0000515, 0.0000646, 0.0795092, - -0.0000051, -0.0000051, 0.0004692}, + -0.0119946, -0.0145273, -0.0910690, 0.9163004, 0.2254388, + 0.0061803, -0.0019624, -0.0007372, 0.0008735, 0.0000515, + -0.0000051, 0.0277335, 0.0321879, 0.1548314, -0.6168692, + -0.0961471, 0.7911584, 0.3369847, -0.0138382, 0.0238263, + 0.0000646, -0.0000051, -0.0192415, -0.0221456, -0.1056304, + 0.3096237, -0.0107746, -0.3417783, -0.6569599, -0.3915365, + 1.7235547, 0.0795092, 0.0004692}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2181,11 +2181,11 @@ static const std::map k99l_neutral{ 2.243262, 1.397570, 0.663294}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0006646, -0.0002936, 0.0037211, -0.0016839, -0.0072310, - 0.0092799, 0.1799224, -0.0743431, 0.5205360, -0.1179494, - 0.3265622, -0.2809146, 0.0373867, 0.1653040, 0.0007434, - 0.4851980, 0.0001743, 0.4317110, -0.0000474, 0.1737644, - 0.0000083, 0.0013751}, + 0.0006646, 0.0037211, -0.0072310, 0.1799224, 0.5205360, + 0.3265622, 0.0373867, 0.0007434, 0.0001743, -0.0000474, + 0.0000083, -0.0002936, -0.0016839, 0.0092799, -0.0743431, + -0.1179494, -0.2809146, 0.1653040, 0.4851980, 0.4317110, + 0.1737644, 0.0013751}, std::vector{5, 5}, std::vector{5, 5})})}, {48, SlaterTypeAtom( @@ -2207,20 +2207,20 @@ static const std::map k99l_neutral{ 0.727812}, std::vector{1, 3, 1, 4, 3, 2, 4, 4, 2, 2, 2, 2, 2, 2}, std::vector{ - -0.0262527, 0.0399346, -0.0174771, 0.0072349, -0.0017034, - 0.0278638, -0.0388316, 0.0175762, -0.0073673, 0.0017715, - 0.9722572, -0.3803997, 0.1659283, -0.0697793, 0.0165520, - -0.0354335, 0.0964796, -0.0321859, 0.0108675, -0.0020934, - -0.0376474, 0.4438033, -0.4146711, 0.2127212, -0.0541342, - 0.1006402, 0.4577397, -0.2531795, 0.1200659, -0.0300342, - -0.0040385, -0.0861852, 0.5088309, -0.2482762, 0.0562245, - -0.0009005, -0.0250434, 0.2604848, -0.5139857, 0.1660909, - 0.0081164, 0.2000684, 0.4224946, -0.4422349, 0.1423706, - -0.0000454, -0.0022550, 0.0412859, -0.2974854, -0.0242428, - 0.0000091, 0.0013520, -0.0070211, 1.5038237, -0.2301713, - 0.0000032, -0.0004150, 0.0024176, 0.2473646, -0.3672162, - -0.0000011, 0.0000415, -0.0001127, -0.0001749, 0.6462728, - 0.0000007, -0.0000243, 0.0000644, 0.0001399, 0.4865533}, + -0.0262527, 0.0278638, 0.9722572, -0.0354335, -0.0376474, + 0.1006402, -0.0040385, -0.0009005, 0.0081164, -0.0000454, + 0.0000091, 0.0000032, -0.0000011, 0.0000007, 0.0399346, + -0.0388316, -0.3803997, 0.0964796, 0.4438033, 0.4577397, + -0.0861852, -0.0250434, 0.2000684, -0.0022550, 0.0013520, + -0.0004150, 0.0000415, -0.0000243, -0.0174771, 0.0175762, + 0.1659283, -0.0321859, -0.4146711, -0.2531795, 0.5088309, + 0.2604848, 0.4224946, 0.0412859, -0.0070211, 0.0024176, + -0.0001127, 0.0000644, 0.0072349, -0.0073673, -0.0697793, + 0.0108675, 0.2127212, 0.1200659, -0.2482762, -0.5139857, + -0.4422349, -0.2974854, 1.5038237, 0.2473646, -0.0001749, + 0.0001399, -0.0017034, 0.0017715, 0.0165520, -0.0020934, + -0.0541342, -0.0300342, 0.0562245, 0.1660909, 0.1423706, + -0.0242428, -0.2301713, -0.3672162, 0.6462728, 0.4865533}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2230,13 +2230,13 @@ static const std::map k99l_neutral{ 3.164214, 2.145405, 0.727812}, std::vector{2, 3, 3, 2, 3, 3, 3, 2, 2, 2, 2}, std::vector{ - -0.0173275, 0.0271937, -0.0177497, -0.0215550, 0.0329742, - -0.0213434, -0.1185046, 0.1545282, -0.0998002, 0.9550080, - -0.6144704, 0.3005211, 0.2245251, -0.1078982, -0.0034551, - 0.0034041, 0.8022408, -0.3615306, -0.0000009, 0.3321057, - -0.6836458, -0.0006380, 0.0110873, 0.2962730, 0.0003332, - -0.0000626, 1.0626495, -0.0001008, 0.0002263, 0.1176349, - 0.0000051, -0.0000021, 0.0008824}, + -0.0173275, -0.0215550, -0.1185046, 0.9550080, 0.2245251, + 0.0034041, -0.0000009, -0.0006380, 0.0003332, -0.0001008, + 0.0000051, 0.0271937, 0.0329742, 0.1545282, -0.6144704, + -0.1078982, 0.8022408, 0.3321057, 0.0110873, -0.0000626, + 0.0002263, -0.0000021, -0.0177497, -0.0213434, -0.0998002, + 0.3005211, -0.0034551, -0.3615306, -0.6836458, 0.2962730, + 1.0626495, 0.1176349, 0.0008824}, std::vector{3, 3, 3}, std::vector{3, 3, 3}), SlaterTypeAtomicShell( 2, @@ -2245,11 +2245,11 @@ static const std::map k99l_neutral{ 2.417483, 1.559278, 0.727812}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0009064, -0.0003999, 0.0043120, -0.0019498, -0.0232941, - 0.0209998, 0.1977432, -0.0922260, 0.5717083, -0.1242668, - 0.2456392, -0.4311272, 0.0604243, 0.2825314, 0.0036183, - 0.5211361, -0.0005902, 0.4469071, 0.0001645, 0.1356698, - -0.0000215, 0.0003908}, + 0.0009064, 0.0043120, -0.0232941, 0.1977432, 0.5717083, + 0.2456392, 0.0604243, 0.0036183, -0.0005902, 0.0001645, + -0.0000215, -0.0003999, -0.0019498, 0.0209998, -0.0922260, + -0.1242668, -0.4311272, 0.2825314, 0.5211361, 0.4469071, + 0.1356698, 0.0003908}, std::vector{5, 5}, std::vector{5, 5})})}, {49, SlaterTypeAtom( @@ -2269,20 +2269,20 @@ static const std::map k99l_neutral{ 0.959206, 0.628144}, std::vector{1, 3, 1, 4, 3, 2, 2, 4, 4, 2, 2, 2, 2, 2}, std::vector{ - -0.0142157, 0.0546513, -0.0233526, 0.0092950, -0.0025125, - 0.0175006, -0.0480712, 0.0211407, -0.0085762, 0.0022335, - 0.9859097, -0.4174548, 0.1816464, -0.0764116, 0.0206063, - -0.0178604, 0.1080631, -0.0285980, 0.0043357, -0.0019926, - -0.0139916, 0.1899635, -0.5747991, 0.4100931, -0.1127555, - 0.0471222, 0.5140674, -0.7205153, 0.5401772, -0.1542355, - 0.0004136, 0.3007600, 0.8087809, -0.8291304, 0.2421598, - 0.0002230, 0.0030729, 0.7432703, -0.5467518, 0.1661975, - -0.0001413, -0.0004854, 0.3022462, -0.6065028, 0.1970415, - 0.0000827, -0.0001266, 0.0107650, 1.5446567, -0.4929401, - -0.0001140, -0.0000454, -0.0045254, 0.0499097, -0.6818490, - 0.0000897, 0.0000453, 0.0030485, -0.0151329, 0.6092617, - -0.0000197, -0.0000123, -0.0005282, 0.0011629, 0.9732952, - 0.0000058, 0.0000039, 0.0001411, -0.0002013, 0.0233062}, + -0.0142157, 0.0175006, 0.9859097, -0.0178604, -0.0139916, + 0.0471222, 0.0004136, 0.0002230, -0.0001413, 0.0000827, + -0.0001140, 0.0000897, -0.0000197, 0.0000058, 0.0546513, + -0.0480712, -0.4174548, 0.1080631, 0.1899635, 0.5140674, + 0.3007600, 0.0030729, -0.0004854, -0.0001266, -0.0000454, + 0.0000453, -0.0000123, 0.0000039, -0.0233526, 0.0211407, + 0.1816464, -0.0285980, -0.5747991, -0.7205153, 0.8087809, + 0.7432703, 0.3022462, 0.0107650, -0.0045254, 0.0030485, + -0.0005282, 0.0001411, 0.0092950, -0.0085762, -0.0764116, + 0.0043357, 0.4100931, 0.5401772, -0.8291304, -0.5467518, + -0.6065028, 1.5446567, 0.0499097, -0.0151329, 0.0011629, + -0.0002013, -0.0025125, 0.0022335, 0.0206063, -0.0019926, + -0.1127555, -0.1542355, 0.2421598, 0.1661975, 0.1970415, + -0.4929401, -0.6818490, 0.6092617, 0.9732952, 0.0233062}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2293,17 +2293,17 @@ static const std::map k99l_neutral{ 0.628144}, std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 3, 2, 2, 2}, std::vector{ - 0.0173853, -0.0306241, -0.0202965, 0.0044821, 0.0210311, - -0.0359791, -0.0236607, 0.0052172, 0.1171843, -0.1678469, - -0.1100237, 0.0242693, -0.9663332, 0.6518362, 0.3308470, - -0.0691407, -0.2129668, 0.1035377, 0.0000548, 0.0035886, - 0.0028118, -0.8037595, -0.2157447, 0.0363128, -0.0098008, - -0.1741340, -0.6283409, 0.1606011, -0.0171060, 0.3782962, - 0.4313917, -0.0621297, 0.0347689, -0.8592254, 0.0293450, - -0.1555203, 0.0112176, -0.3153626, -0.5834057, -0.0742979, - -0.0230396, 0.6354652, 1.3763632, -0.1743228, 0.0000491, - -0.0002946, 0.0010460, 0.5626616, -0.0000274, 0.0001312, - -0.0001678, 0.5436137}, + 0.0173853, 0.0210311, 0.1171843, -0.9663332, -0.2129668, + 0.0028118, -0.0098008, -0.0171060, 0.0347689, 0.0112176, + -0.0230396, 0.0000491, -0.0000274, -0.0306241, -0.0359791, + -0.1678469, 0.6518362, 0.1035377, -0.8037595, -0.1741340, + 0.3782962, -0.8592254, -0.3153626, 0.6354652, -0.0002946, + 0.0001312, -0.0202965, -0.0236607, -0.1100237, 0.3308470, + 0.0000548, -0.2157447, -0.6283409, 0.4313917, 0.0293450, + -0.5834057, 1.3763632, 0.0010460, -0.0001678, 0.0044821, + 0.0052172, 0.0242693, -0.0691407, 0.0035886, 0.0363128, + 0.1606011, -0.0621297, -0.1555203, -0.0742979, -0.1743228, + 0.5626616, 0.5436137}, std::vector{3, 3, 3, 1}, std::vector{3, 3, 3, 0}), SlaterTypeAtomicShell( 2, @@ -2312,11 +2312,11 @@ static const std::map k99l_neutral{ 2.589850, 1.716691, 0.628144}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0007438, -0.0003637, 0.0040391, -0.0020226, -0.0598389, - 0.0428431, 0.2042584, -0.1058276, 0.5030443, -0.1202876, - 0.3587071, -0.3285544, 0.0474870, 0.1665113, 0.0001790, - 0.5253817, 0.0003136, 0.4479958, -0.0000944, 0.1029379, - 0.0000070, 0.0003100}, + 0.0007438, 0.0040391, -0.0598389, 0.2042584, 0.5030443, + 0.3587071, 0.0474870, 0.0001790, 0.0003136, -0.0000944, + 0.0000070, -0.0003637, -0.0020226, 0.0428431, -0.1058276, + -0.1202876, -0.3285544, 0.1665113, 0.5253817, 0.4479958, + 0.1029379, 0.0003100}, std::vector{5, 5}, std::vector{5, 5})})}, {50, SlaterTypeAtom( @@ -2336,20 +2336,20 @@ static const std::map k99l_neutral{ 1.078565, 0.728067}, std::vector{1, 3, 1, 4, 3, 2, 2, 4, 4, 2, 2, 2, 2, 2}, std::vector{ - -0.0144977, 0.0553118, -0.0237180, 0.0095810, -0.0028319, - 0.0174734, -0.0481743, 0.0212480, -0.0087058, 0.0024527, - 0.9862892, -0.4189688, 0.1830855, -0.0780882, 0.0228900, - -0.0179256, 0.1106680, -0.0298278, 0.0053864, -0.0029306, - -0.0137471, 0.1716616, -0.6055901, 0.4433990, -0.1291051, - 0.0471833, 0.4931897, -0.8110250, 0.6352886, -0.1933617, - 0.0000230, 0.3362926, 0.9229662, -0.9542441, 0.2946869, - 0.0002655, 0.0034871, 0.7575007, -0.5789994, 0.1922979, - -0.0001719, -0.0006488, 0.2915521, -0.6151320, 0.2150205, - 0.0001192, -0.0000670, 0.0106519, 1.5908849, -0.5092645, - -0.0001507, -0.0001212, -0.0038822, 0.0157757, -0.7607948, - 0.0001101, 0.0001008, 0.0022045, 0.0041426, 0.6259933, - -0.0000283, -0.0000276, -0.0004316, -0.0008121, 0.9907551, - 0.0000083, 0.0000085, 0.0001092, 0.0002816, 0.0244081}, + -0.0144977, 0.0174734, 0.9862892, -0.0179256, -0.0137471, + 0.0471833, 0.0000230, 0.0002655, -0.0001719, 0.0001192, + -0.0001507, 0.0001101, -0.0000283, 0.0000083, 0.0553118, + -0.0481743, -0.4189688, 0.1106680, 0.1716616, 0.4931897, + 0.3362926, 0.0034871, -0.0006488, -0.0000670, -0.0001212, + 0.0001008, -0.0000276, 0.0000085, -0.0237180, 0.0212480, + 0.1830855, -0.0298278, -0.6055901, -0.8110250, 0.9229662, + 0.7575007, 0.2915521, 0.0106519, -0.0038822, 0.0022045, + -0.0004316, 0.0001092, 0.0095810, -0.0087058, -0.0780882, + 0.0053864, 0.4433990, 0.6352886, -0.9542441, -0.5789994, + -0.6151320, 1.5908849, 0.0157757, 0.0041426, -0.0008121, + 0.0002816, -0.0028319, 0.0024527, 0.0228900, -0.0029306, + -0.1291051, -0.1933617, 0.2946869, 0.1922979, 0.2150205, + -0.5092645, -0.7607948, 0.6259933, 0.9907551, 0.0244081}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2360,17 +2360,17 @@ static const std::map k99l_neutral{ 0.728067}, std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2}, std::vector{ - 0.0161149, 0.0277049, -0.0192541, 0.0051882, 0.0188180, - 0.0314146, -0.0216506, 0.0058165, 0.1066856, 0.1484704, - -0.1019300, 0.0274402, -0.9448192, -0.6168577, 0.3168417, - -0.0789461, -0.2201772, -0.1127965, -0.0001023, 0.0056554, - -0.0014636, 0.7761142, -0.2749161, 0.0595664, -0.0026237, - 0.2995494, -0.7029132, 0.2133200, -0.0051379, -0.1569917, - 0.1829855, 0.0530090, 0.0069814, 0.2401865, 1.0783529, - -0.3399077, -0.0003514, -0.0343728, 0.1739445, -0.3851452, - -0.0000026, 0.0118788, -0.0369183, 0.0776064, 0.0000494, - -0.0006735, 0.0027850, 0.7346774, -0.0000249, 0.0002595, - -0.0007700, 0.4209948}, + 0.0161149, 0.0188180, 0.1066856, -0.9448192, -0.2201772, + -0.0014636, -0.0026237, -0.0051379, 0.0069814, -0.0003514, + -0.0000026, 0.0000494, -0.0000249, 0.0277049, 0.0314146, + 0.1484704, -0.6168577, -0.1127965, 0.7761142, 0.2995494, + -0.1569917, 0.2401865, -0.0343728, 0.0118788, -0.0006735, + 0.0002595, -0.0192541, -0.0216506, -0.1019300, 0.3168417, + -0.0001023, -0.2749161, -0.7029132, 0.1829855, 1.0783529, + 0.1739445, -0.0369183, 0.0027850, -0.0007700, 0.0051882, + 0.0058165, 0.0274402, -0.0789461, 0.0056554, 0.0595664, + 0.2133200, 0.0530090, -0.3399077, -0.3851452, 0.0776064, + 0.7346774, 0.4209948}, std::vector{3, 3, 3, 2}, std::vector{3, 3, 3, 0}), SlaterTypeAtomicShell( 2, @@ -2379,11 +2379,11 @@ static const std::map k99l_neutral{ 2.880503, 1.913171, 0.728067}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0007571, -0.0003966, 0.0039293, -0.0021240, -0.0494597, - 0.0412734, 0.1996605, -0.1112105, 0.5218006, -0.1074823, - 0.2844154, -0.3901734, 0.0938120, 0.1673586, 0.0024575, - 0.5215272, -0.0001862, 0.4827935, 0.0000049, 0.1040839, - -0.0000019, 0.0004031}, + 0.0007571, 0.0039293, -0.0494597, 0.1996605, 0.5218006, + 0.2844154, 0.0938120, 0.0024575, -0.0001862, 0.0000049, + -0.0000019, -0.0003966, -0.0021240, 0.0412734, -0.1112105, + -0.1074823, -0.3901734, 0.1673586, 0.5215272, 0.4827935, + 0.1040839, 0.0004031}, std::vector{5, 5}, std::vector{5, 5})})}, {51, SlaterTypeAtom( @@ -2403,20 +2403,20 @@ static const std::map k99l_neutral{ 1.204949, 0.818182}, std::vector{1, 3, 1, 4, 3, 2, 2, 4, 4, 2, 3, 2, 2, 2}, std::vector{ - -0.0134638, -0.0566828, 0.0243091, 0.0098924, -0.0031373, - 0.0165381, 0.0487504, -0.0214849, -0.0088482, 0.0026430, - 0.9868225, 0.4224765, -0.1852130, -0.0799153, 0.0249416, - -0.0172073, -0.1137046, 0.0304473, 0.0054239, -0.0037421, - -0.0124990, -0.1251989, 0.6819661, 0.5277022, -0.1585936, - 0.0454536, -0.4273076, 1.0660930, 0.8994842, -0.2834488, - -0.0010285, -0.4438770, -1.2403659, -1.2924573, 0.4094224, - 0.0003053, -0.0042354, -0.7713220, -0.6111574, 0.2166477, - -0.0002028, 0.0009317, -0.2837013, -0.6259397, 0.2298345, - 0.0001734, -0.0001021, -0.0100942, 1.6523122, -0.5054422, - 0.0001234, -0.0001953, -0.0014736, 0.0205380, 0.4902574, - -0.0001884, 0.0002811, 0.0031291, -0.0288217, -0.7170314, - -0.0000311, 0.0000509, 0.0001909, -0.0021243, 1.0659010, - 0.0000093, -0.0000157, -0.0000390, 0.0006083, 0.0307137}, + -0.0134638, 0.0165381, 0.9868225, -0.0172073, -0.0124990, + 0.0454536, -0.0010285, 0.0003053, -0.0002028, 0.0001734, + 0.0001234, -0.0001884, -0.0000311, 0.0000093, -0.0566828, + 0.0487504, 0.4224765, -0.1137046, -0.1251989, -0.4273076, + -0.4438770, -0.0042354, 0.0009317, -0.0001021, -0.0001953, + 0.0002811, 0.0000509, -0.0000157, 0.0243091, -0.0214849, + -0.1852130, 0.0304473, 0.6819661, 1.0660930, -1.2403659, + -0.7713220, -0.2837013, -0.0100942, -0.0014736, 0.0031291, + 0.0001909, -0.0000390, 0.0098924, -0.0088482, -0.0799153, + 0.0054239, 0.5277022, 0.8994842, -1.2924573, -0.6111574, + -0.6259397, 1.6523122, 0.0205380, -0.0288217, -0.0021243, + 0.0006083, -0.0031373, 0.0026430, 0.0249416, -0.0037421, + -0.1585936, -0.2834488, 0.4094224, 0.2166477, 0.2298345, + -0.5054422, 0.4902574, -0.7170314, 1.0659010, 0.0307137}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2427,17 +2427,17 @@ static const std::map k99l_neutral{ 0.818182}, std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 3, 2, 2}, std::vector{ - 0.0155816, 0.0262122, -0.0188221, 0.0055849, 0.0179260, - 0.0293208, -0.0208711, 0.0061790, 0.1020306, 0.1389143, - -0.0984827, 0.0291815, -0.9373856, -0.6041394, 0.3167541, - -0.0869754, -0.2221459, -0.1217624, 0.0062173, 0.0044981, - -0.0005588, 0.7411645, -0.2038949, 0.0427736, -0.0035681, - 0.3190643, -0.7393844, 0.2494446, -0.0058771, -0.1995954, - 0.3806189, 0.0026424, 0.0079479, 0.3036116, 0.8480010, - -0.2827206, -0.0003433, -0.0416820, 0.1816011, -0.5316514, - -0.0000411, 0.0143907, -0.0429905, 0.1536505, 0.0000746, - -0.0010719, 0.0036478, 0.8387763, -0.0000352, 0.0003834, - -0.0012729, 0.3459677}, + 0.0155816, 0.0179260, 0.1020306, -0.9373856, -0.2221459, + -0.0005588, -0.0035681, -0.0058771, 0.0079479, -0.0003433, + -0.0000411, 0.0000746, -0.0000352, 0.0262122, 0.0293208, + 0.1389143, -0.6041394, -0.1217624, 0.7411645, 0.3190643, + -0.1995954, 0.3036116, -0.0416820, 0.0143907, -0.0010719, + 0.0003834, -0.0188221, -0.0208711, -0.0984827, 0.3167541, + 0.0062173, -0.2038949, -0.7393844, 0.3806189, 0.8480010, + 0.1816011, -0.0429905, 0.0036478, -0.0012729, 0.0055849, + 0.0061790, 0.0291815, -0.0869754, 0.0044981, 0.0427736, + 0.2494446, 0.0026424, -0.2827206, -0.5316514, 0.1536505, + 0.8387763, 0.3459677}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 0}), SlaterTypeAtomicShell( 2, @@ -2446,11 +2446,11 @@ static const std::map k99l_neutral{ 2.960090, 1.974195, 0.818182}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0007560, -0.0004604, 0.0037287, -0.0023689, -0.0169674, - 0.0210008, 0.1735366, -0.0976386, 0.5423797, -0.0842374, - 0.1962367, -0.4615684, 0.1532098, 0.2037659, 0.0032512, - 0.5904422, -0.0005976, 0.4506657, 0.0000981, 0.0669669, - -0.0000118, 0.0004180}, + 0.0007560, 0.0037287, -0.0169674, 0.1735366, 0.5423797, + 0.1962367, 0.1532098, 0.0032512, -0.0005976, 0.0000981, + -0.0000118, -0.0004604, -0.0023689, 0.0210008, -0.0976386, + -0.0842374, -0.4615684, 0.2037659, 0.5904422, 0.4506657, + 0.0669669, 0.0004180}, std::vector{5, 5}, std::vector{5, 5})})}, {52, SlaterTypeAtom( @@ -2470,20 +2470,20 @@ static const std::map k99l_neutral{ 1.341043, 0.848330}, std::vector{1, 3, 1, 4, 4, 3, 2, 4, 4, 2, 3, 2, 2, 2}, std::vector{ - 0.0151999, -0.0498725, 0.0216044, 0.0088323, -0.0029369, - -0.0182834, 0.0468219, -0.0208689, -0.0087541, 0.0027536, - -0.9843584, 0.4110387, -0.1813028, -0.0791650, 0.0259641, - 0.0214103, -0.1153153, 0.0332073, 0.0051485, -0.0036209, - 0.0028794, 0.0617102, -0.2361289, -0.2021387, 0.0654362, - 0.0440502, 0.0052970, 0.2336746, 0.1344749, -0.0356080, - -0.0826967, -1.0339644, 0.4473546, 0.1497841, -0.0473504, - 0.0000206, -0.0041994, -0.7750755, -0.6218167, 0.2314581, - 0.0001031, 0.0010196, -0.2957747, -0.6458092, 0.2493878, - -0.0001653, -0.0002770, -0.0117599, 1.7987180, -0.5171862, - -0.0002593, -0.0006896, -0.0060266, 0.2953830, 1.0492647, - 0.0003416, 0.0008877, 0.0091395, -0.4314743, -1.4033196, - 0.0000063, 0.0000223, -0.0003707, 0.0156985, 1.2109880, - -0.0000035, -0.0000109, 0.0000523, -0.0013446, 0.0337903}, + 0.0151999, -0.0182834, -0.9843584, 0.0214103, 0.0028794, + 0.0440502, -0.0826967, 0.0000206, 0.0001031, -0.0001653, + -0.0002593, 0.0003416, 0.0000063, -0.0000035, -0.0498725, + 0.0468219, 0.4110387, -0.1153153, 0.0617102, 0.0052970, + -1.0339644, -0.0041994, 0.0010196, -0.0002770, -0.0006896, + 0.0008877, 0.0000223, -0.0000109, 0.0216044, -0.0208689, + -0.1813028, 0.0332073, -0.2361289, 0.2336746, 0.4473546, + -0.7750755, -0.2957747, -0.0117599, -0.0060266, 0.0091395, + -0.0003707, 0.0000523, 0.0088323, -0.0087541, -0.0791650, + 0.0051485, -0.2021387, 0.1344749, 0.1497841, -0.6218167, + -0.6458092, 1.7987180, 0.2953830, -0.4314743, 0.0156985, + -0.0013446, -0.0029369, 0.0027536, 0.0259641, -0.0036209, + 0.0654362, -0.0356080, -0.0473504, 0.2314581, 0.2493878, + -0.5171862, 1.0492647, -1.4033196, 1.2109880, 0.0337903}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2494,17 +2494,17 @@ static const std::map k99l_neutral{ 0.848330}, std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 2, 2, 2}, std::vector{ - 0.0144891, 0.0230789, -0.0170852, 0.0053763, 0.0160548, - 0.0249203, -0.0182751, 0.0057448, 0.0931224, 0.1205088, - -0.0880124, 0.0276365, -0.9171997, -0.5733180, 0.3037345, - -0.0884720, -0.2316537, -0.1379155, 0.0182506, 0.0010960, - -0.0008947, 0.7025233, -0.1358468, 0.0235501, -0.0035780, - 0.3468900, -0.7774381, 0.2815596, -0.0056813, -0.2234750, - 0.5680195, -0.0382135, 0.0078514, 0.3492052, 0.5397718, - -0.1099874, -0.0003409, -0.0398439, 0.2374484, -0.6280083, - -0.0001520, 0.0035158, -0.0016545, 0.2602240, 0.0001445, - -0.0019367, 0.0031985, 0.7459288, -0.0000597, 0.0006263, - -0.0007358, 0.2649131}, + 0.0144891, 0.0160548, 0.0931224, -0.9171997, -0.2316537, + -0.0008947, -0.0035780, -0.0056813, 0.0078514, -0.0003409, + -0.0001520, 0.0001445, -0.0000597, 0.0230789, 0.0249203, + 0.1205088, -0.5733180, -0.1379155, 0.7025233, 0.3468900, + -0.2234750, 0.3492052, -0.0398439, 0.0035158, -0.0019367, + 0.0006263, -0.0170852, -0.0182751, -0.0880124, 0.3037345, + 0.0182506, -0.1358468, -0.7774381, 0.5680195, 0.5397718, + 0.2374484, -0.0016545, 0.0031985, -0.0007358, 0.0053763, + 0.0057448, 0.0276365, -0.0884720, 0.0010960, 0.0235501, + 0.2815596, -0.0382135, -0.1099874, -0.6280083, 0.2602240, + 0.7459288, 0.2649131}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 1}), SlaterTypeAtomicShell( 2, @@ -2513,11 +2513,11 @@ static const std::map k99l_neutral{ 3.020391, 1.937052, 0.848330}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0007132, -0.0004389, 0.0034987, -0.0022355, -0.0180595, - 0.0228285, 0.1743763, -0.1021000, 0.5675455, -0.0839308, - 0.1497072, -0.5117118, 0.1740867, 0.2449969, 0.0027133, - 0.6583887, -0.0004911, 0.4093601, 0.0000534, 0.0350382, - -0.0000092, 0.0001836}, + 0.0007132, 0.0034987, -0.0180595, 0.1743763, 0.5675455, + 0.1497072, 0.1740867, 0.0027133, -0.0004911, 0.0000534, + -0.0000092, -0.0004389, -0.0022355, 0.0228285, -0.1021000, + -0.0839308, -0.5117118, 0.2449969, 0.6583887, 0.4093601, + 0.0350382, 0.0001836}, std::vector{5, 5}, std::vector{5, 5})})}, {53, SlaterTypeAtom( @@ -2537,20 +2537,20 @@ static const std::map k99l_neutral{ 1.436633, 0.897975}, std::vector{1, 3, 1, 4, 3, 4, 2, 4, 4, 2, 3, 2, 2, 2}, std::vector{ - 0.0210910, -0.0436467, 0.0193995, 0.0082873, -0.0028487, - -0.0235692, 0.0433924, -0.0198191, -0.0086432, 0.0028272, - -0.9790037, 0.3957606, -0.1762111, -0.0784868, 0.0267557, - 0.0303279, -0.1135201, 0.0386087, 0.0108011, -0.0052902, - 0.0794190, -0.0341450, 0.2259894, 0.1177502, -0.0327946, - 0.0074855, 0.1489421, -0.2644256, -0.2074903, 0.0701377, - -0.1355617, -1.0627837, 0.4732098, 0.1630886, -0.0531779, - 0.0014779, 0.0002187, -0.7815536, -0.6407296, 0.2479146, - -0.0005014, -0.0003227, -0.2920549, -0.6592307, 0.2646822, - 0.0004004, 0.0007952, -0.0130934, 1.9855630, -0.4921759, - 0.0005376, 0.0007992, -0.0072692, 0.5181791, 1.1406449, - -0.0007565, -0.0011659, 0.0115033, -0.7992448, -1.5440675, - -0.0000101, -0.0000038, -0.0002506, 0.0179623, 1.2088763, - 0.0000046, 0.0000036, 0.0000380, -0.0015257, 0.0294759}, + 0.0210910, -0.0235692, -0.9790037, 0.0303279, 0.0794190, + 0.0074855, -0.1355617, 0.0014779, -0.0005014, 0.0004004, + 0.0005376, -0.0007565, -0.0000101, 0.0000046, -0.0436467, + 0.0433924, 0.3957606, -0.1135201, -0.0341450, 0.1489421, + -1.0627837, 0.0002187, -0.0003227, 0.0007952, 0.0007992, + -0.0011659, -0.0000038, 0.0000036, 0.0193995, -0.0198191, + -0.1762111, 0.0386087, 0.2259894, -0.2644256, 0.4732098, + -0.7815536, -0.2920549, -0.0130934, -0.0072692, 0.0115033, + -0.0002506, 0.0000380, 0.0082873, -0.0086432, -0.0784868, + 0.0108011, 0.1177502, -0.2074903, 0.1630886, -0.6407296, + -0.6592307, 1.9855630, 0.5181791, -0.7992448, 0.0179623, + -0.0015257, -0.0028487, 0.0028272, 0.0267557, -0.0052902, + -0.0327946, 0.0701377, -0.0531779, 0.2479146, 0.2646822, + -0.4921759, 1.1406449, -1.5440675, 1.2088763, 0.0294759}, std::vector{1, 1, 1, 1, 1}, std::vector{1, 1, 1, 1, 1}), SlaterTypeAtomicShell( @@ -2561,17 +2561,17 @@ static const std::map k99l_neutral{ 0.897975}, std::vector{2, 3, 3, 2, 3, 3, 3, 3, 2, 2, 2, 2, 2}, std::vector{ - 0.0140379, 0.0235585, -0.0185441, 0.0065216, 0.0161272, - 0.0264122, -0.0205994, 0.0072266, 0.0932236, 0.1255009, - -0.0973088, 0.0341602, -0.9261995, -0.5899244, 0.3299415, - -0.1049812, -0.2227614, -0.1360554, 0.0185145, 0.0039554, - 0.0061060, 0.4668668, 0.2243914, -0.1161332, -0.0098136, - 0.5427630, -1.0172720, 0.4048012, -0.0071616, -0.2971175, - 0.9310447, -0.1112487, 0.0104386, 0.4925415, -0.2390633, - 0.2763217, -0.0008598, -0.0721425, 0.5531025, -0.9278147, - -0.0001304, 0.0021008, 0.0035396, 0.6651689, 0.0003745, - -0.0041354, 0.0009474, 0.7272596, -0.0002868, 0.0029821, - -0.0003325, -0.1331586}, + 0.0140379, 0.0161272, 0.0932236, -0.9261995, -0.2227614, + 0.0061060, -0.0098136, -0.0071616, 0.0104386, -0.0008598, + -0.0001304, 0.0003745, -0.0002868, 0.0235585, 0.0264122, + 0.1255009, -0.5899244, -0.1360554, 0.4668668, 0.5427630, + -0.2971175, 0.4925415, -0.0721425, 0.0021008, -0.0041354, + 0.0029821, -0.0185441, -0.0205994, -0.0973088, 0.3299415, + 0.0185145, 0.2243914, -1.0172720, 0.9310447, -0.2390633, + 0.5531025, 0.0035396, 0.0009474, -0.0003325, 0.0065216, + 0.0072266, 0.0341602, -0.1049812, 0.0039554, -0.1161332, + 0.4048012, -0.1112487, 0.2763217, -0.9278147, 0.6651689, + 0.7272596, -0.1331586}, std::vector{3, 3, 3, 3}, std::vector{3, 3, 3, 2}), SlaterTypeAtomicShell( 2, @@ -2580,9 +2580,9 @@ static const std::map k99l_neutral{ 3.093797, 1.795536, 0.897975}, std::vector{3, 4, 3, 3, 3, 3, 3, 3, 3, 3, 3}, std::vector{ - 0.0007323, -0.0004544, 0.0034936, -0.0022398, -0.0294994, - 0.0330601, 0.1804500, -0.1129370, 0.5807380, -0.0728984, - 0.1086146, -0.5296807, 0.2060658, 0.2335904, 0.0026186, - 0.7203740, -0.0005043, 0.3707250, 0.0000452, 0.0165929, - -0.0000121, -0.0001881}, + 0.0007323, 0.0034936, -0.0294994, 0.1804500, 0.5807380, + 0.1086146, 0.2060658, 0.0026186, -0.0005043, 0.0000452, + -0.0000121, -0.0004544, -0.0022398, 0.0330601, -0.1129370, + -0.0728984, -0.5296807, 0.2335904, 0.7203740, 0.3707250, + 0.0165929, -0.0001881}, std::vector{5, 5}, std::vector{5, 5})})}}; From d16d37ba2e6092ce2201ed2c434afc089eaba636 Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Fri, 22 Sep 2023 10:24:58 +0300 Subject: [PATCH 19/21] Simplify size consistency check --- .../atomic_densities/SlaterAtomicShell.hpp | 73 ++++++++++++------- 1 file changed, 46 insertions(+), 27 deletions(-) diff --git a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp index 37f98c2..d9a9c08 100644 --- a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp +++ b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp @@ -41,16 +41,17 @@ class SlaterTypeAtomicShell { beta_occupations_(beta_occupations) { // Size checks assert(exponents_.size() == quantum_numbers_.size()); + assert(alpha_occupations_.size() == beta_occupations_.size()); assert(alpha_occupations_.size() * exponents_.size() == orbital_coefficients_.size()); - assert(beta_occupations_.size() * exponents_.size() == - orbital_coefficients_.size()); - // Basis function normalization factors; include angular factor here for simplicity + // Basis function normalization factors; include angular factor here for + // simplicity normalization_.resize(exponents_.size()); for(size_t ix = 0; ix < exponents_.size(); ix++) { normalization_[ix] = std::pow(2.0 * exponents_[ix], quantum_numbers_[ix] + 0.5) / - std::sqrt(4.0*M_PI * IntegratorXX::factorial(2 * quantum_numbers_[ix])); + std::sqrt(4.0 * M_PI * + IntegratorXX::factorial(2 * quantum_numbers_[ix])); } }; @@ -71,25 +72,30 @@ class SlaterTypeAtomicShell { /// Evaluates the basis function gradients void evaluate_basis_function_gradients(double r, double *array) { for(size_t ix = 0; ix < exponents_.size(); ix++) { - array[ix] = -exponents_[ix]*std::pow(r, quantum_numbers_[ix] - 1); + array[ix] = -exponents_[ix] * std::pow(r, quantum_numbers_[ix] - 1); if(quantum_numbers_[ix] > 0) { - array[ix] += (quantum_numbers_[ix]-1)*std::pow(r, quantum_numbers_[ix] - 2); + array[ix] += + (quantum_numbers_[ix] - 1) * std::pow(r, quantum_numbers_[ix] - 2); } - array[ix] *= normalization_[ix]*std::exp(-exponents_[ix] * r); + array[ix] *= normalization_[ix] * std::exp(-exponents_[ix] * r); } } /// Evaluates the basis function second derivatives void evaluate_basis_function_laplacians(double r, double *array) { for(size_t ix = 0; ix < exponents_.size(); ix++) { - array[ix] = exponents_[ix]*exponents_[ix]*std::pow(r, quantum_numbers_[ix] - 1); + array[ix] = exponents_[ix] * exponents_[ix] * + std::pow(r, quantum_numbers_[ix] - 1); if(quantum_numbers_[ix] > 1) { - array[ix] -= 2.0*exponents_[ix]*(quantum_numbers_[ix]-1)*std::pow(r, quantum_numbers_[ix] - 2); + array[ix] -= 2.0 * exponents_[ix] * (quantum_numbers_[ix] - 1) * + std::pow(r, quantum_numbers_[ix] - 2); if(quantum_numbers_[ix] > 2) { - array[ix] += (quantum_numbers_[ix]*quantum_numbers_[ix] - 3*quantum_numbers_[ix] + 2)*std::pow(r, quantum_numbers_[ix] - 3); + array[ix] += (quantum_numbers_[ix] * quantum_numbers_[ix] - + 3 * quantum_numbers_[ix] + 2) * + std::pow(r, quantum_numbers_[ix] - 3); } } - array[ix] *= normalization_[ix]*std::exp(-exponents_[ix] * r); + array[ix] *= normalization_[ix] * std::exp(-exponents_[ix] * r); } } @@ -99,8 +105,7 @@ class SlaterTypeAtomicShell { orbs[iorb] = 0.0; for(size_t ix = 0; ix < exponents_.size(); ix++) orbs[iorb] += - bf[ix] * - orbital_coefficients_[iorb * exponents_.size() + ix]; + bf[ix] * orbital_coefficients_[iorb * exponents_.size() + ix]; } } @@ -108,16 +113,17 @@ class SlaterTypeAtomicShell { double evaluate_density(const double *orbs, const int_container &occs) { double density = 0.0; for(size_t iorb = 0; iorb < occs.size(); iorb++) { - density += occs[iorb] * orbs[iorb]*orbs[iorb]; + density += occs[iorb] * orbs[iorb] * orbs[iorb]; } return density; } /// Helper to evaluate electron density gradient - double evaluate_density_gradient(const double *orbs, const double *dorbs, const int_container &occs) { + double evaluate_density_gradient(const double *orbs, const double *dorbs, + const int_container &occs) { double gradient = 0.0; for(size_t iorb = 0; iorb < occs.size(); iorb++) { - gradient += 2.0*occs[iorb] * orbs[iorb]*dorbs[iorb]; + gradient += 2.0 * occs[iorb] * orbs[iorb] * dorbs[iorb]; } return gradient; } @@ -126,16 +132,19 @@ class SlaterTypeAtomicShell { double evaluate_tau(const double *dorbs, const int_container &occs) { double tau = 0.0; for(size_t iorb = 0; iorb < occs.size(); iorb++) { - tau += occs[iorb] * dorbs[iorb]*dorbs[iorb]; + tau += occs[iorb] * dorbs[iorb] * dorbs[iorb]; } return tau; } /// Helper to evaluate electron density laplacian - double evaluate_density_laplacian(const double *orbs, const double *dorbs, const double *lorbs, const int_container &occs) { + double evaluate_density_laplacian(const double *orbs, const double *dorbs, + const double *lorbs, + const int_container &occs) { double lapl = 0.0; for(size_t iorb = 0; iorb < occs.size(); iorb++) { - lapl += 2.0*occs[iorb] * (dorbs[iorb]*dorbs[iorb] + orbs[iorb]*lorbs[iorb]); + lapl += 2.0 * occs[iorb] * + (dorbs[iorb] * dorbs[iorb] + orbs[iorb] * lorbs[iorb]); } return lapl; } @@ -151,12 +160,14 @@ class SlaterTypeAtomicShell { } /// Evaluates alpha electron density from computed orbitals - double evaluate_alpha_density_gradient(const double *orbs, const double *dorbs) { + double evaluate_alpha_density_gradient(const double *orbs, + const double *dorbs) { return evaluate_density_gradient(orbs, dorbs, alpha_occupations_); } /// Evaluates beta electron density from computed orbitals - double evaluate_beta_density_gradient(const double *orbs, const double *dorbs) { + double evaluate_beta_density_gradient(const double *orbs, + const double *dorbs) { return evaluate_density_gradient(orbs, dorbs, beta_occupations_); } @@ -171,12 +182,16 @@ class SlaterTypeAtomicShell { } /// Evaluates alpha electron density from computed orbitals - double evaluate_alpha_density_laplacian(const double *orbs, const double *dorbs, const double *lorbs) { + double evaluate_alpha_density_laplacian(const double *orbs, + const double *dorbs, + const double *lorbs) { return evaluate_density_laplacian(orbs, dorbs, lorbs, alpha_occupations_); } /// Evaluates beta electron density from computed orbitals - double evaluate_beta_density_laplacian(const double *orbs, const double *dorbs, const double *lorbs) { + double evaluate_beta_density_laplacian(const double *orbs, + const double *dorbs, + const double *lorbs) { return evaluate_density_laplacian(orbs, dorbs, lorbs, beta_occupations_); } @@ -295,7 +310,8 @@ class SlaterEvaluator { shell.evaluate_basis_function_gradients(r, df_.data()); shell.evaluate_orbitals(bf_.data(), orbs_.data()); shell.evaluate_orbitals(df_.data(), dorbs_.data()); - gradient += shell.evaluate_alpha_density_gradient(orbs_.data(), dorbs_.data()); + gradient += + shell.evaluate_alpha_density_gradient(orbs_.data(), dorbs_.data()); } return gradient; } @@ -307,7 +323,8 @@ class SlaterEvaluator { shell.evaluate_basis_function_gradients(r, df_.data()); shell.evaluate_orbitals(bf_.data(), orbs_.data()); shell.evaluate_orbitals(df_.data(), dorbs_.data()); - gradient += shell.evaluate_beta_density_gradient(orbs_.data(), dorbs_.data()); + gradient += + shell.evaluate_beta_density_gradient(orbs_.data(), dorbs_.data()); } return gradient; } @@ -341,7 +358,8 @@ class SlaterEvaluator { shell.evaluate_orbitals(bf_.data(), orbs_.data()); shell.evaluate_orbitals(df_.data(), dorbs_.data()); shell.evaluate_orbitals(lf_.data(), lorbs_.data()); - lapl += shell.evaluate_alpha_density_laplacian(orbs_.data(), dorbs_.data(), lorbs_.data()); + lapl += shell.evaluate_alpha_density_laplacian( + orbs_.data(), dorbs_.data(), lorbs_.data()); } return lapl; } @@ -355,7 +373,8 @@ class SlaterEvaluator { shell.evaluate_orbitals(bf_.data(), orbs_.data()); shell.evaluate_orbitals(df_.data(), dorbs_.data()); shell.evaluate_orbitals(lf_.data(), lorbs_.data()); - lapl += shell.evaluate_beta_density_laplacian(orbs_.data(), dorbs_.data(), lorbs_.data()); + lapl += shell.evaluate_beta_density_laplacian(orbs_.data(), dorbs_.data(), + lorbs_.data()); } return lapl; } From d1289eff2ffb5ff440894ad4d98c976175f2f061 Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Fri, 22 Sep 2023 10:28:06 +0300 Subject: [PATCH 20/21] Factor one half missing in tau --- include/integratorxx/atomic_densities/SlaterAtomicShell.hpp | 1 + 1 file changed, 1 insertion(+) diff --git a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp index d9a9c08..4d495c1 100644 --- a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp +++ b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp @@ -134,6 +134,7 @@ class SlaterTypeAtomicShell { for(size_t iorb = 0; iorb < occs.size(); iorb++) { tau += occs[iorb] * dorbs[iorb] * dorbs[iorb]; } + tau *= 0.5; return tau; } From c775a6657462b637bbe387de3ed00628c09cd75d Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: Fri, 22 Sep 2023 11:05:15 +0300 Subject: [PATCH 21/21] Forgot that tau and laplacian get additional terms due to curvilinear coordinate system --- .../atomic_densities/SlaterAtomicShell.hpp | 45 +++++++++++-------- 1 file changed, 27 insertions(+), 18 deletions(-) diff --git a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp index 4d495c1..92a27f8 100644 --- a/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp +++ b/include/integratorxx/atomic_densities/SlaterAtomicShell.hpp @@ -129,23 +129,27 @@ class SlaterTypeAtomicShell { } /// Helper to evaluate electron density gradient - double evaluate_tau(const double *dorbs, const int_container &occs) { + double evaluate_tau(double r, const double *orbs, const double *dorbs, + const int_container &occs) { double tau = 0.0; for(size_t iorb = 0; iorb < occs.size(); iorb++) { - tau += occs[iorb] * dorbs[iorb] * dorbs[iorb]; + tau += occs[iorb] * (dorbs[iorb] * dorbs[iorb] + + angular_momentum_ * (angular_momentum_ + 1) * + orbs[iorb] * orbs[iorb] / (r * r)); } tau *= 0.5; return tau; } /// Helper to evaluate electron density laplacian - double evaluate_density_laplacian(const double *orbs, const double *dorbs, - const double *lorbs, + double evaluate_density_laplacian(double r, const double *orbs, + const double *dorbs, const double *lorbs, const int_container &occs) { double lapl = 0.0; for(size_t iorb = 0; iorb < occs.size(); iorb++) { lapl += 2.0 * occs[iorb] * - (dorbs[iorb] * dorbs[iorb] + orbs[iorb] * lorbs[iorb]); + (dorbs[iorb] * dorbs[iorb] + orbs[iorb] * lorbs[iorb] + + 2.0 / r * orbs[iorb] * dorbs[iorb]); } return lapl; } @@ -173,27 +177,28 @@ class SlaterTypeAtomicShell { } /// Evaluates alpha electron density from computed orbitals - double evaluate_alpha_tau(const double *dorbs) { - return evaluate_tau(dorbs, alpha_occupations_); + double evaluate_alpha_tau(double r, const double *orbs, const double *dorbs) { + return evaluate_tau(r, orbs, dorbs, alpha_occupations_); } /// Evaluates beta electron density from computed orbitals - double evaluate_beta_tau(const double *dorbs) { - return evaluate_tau(dorbs, beta_occupations_); + double evaluate_beta_tau(double r, const double *orbs, const double *dorbs) { + return evaluate_tau(r, orbs, dorbs, beta_occupations_); } /// Evaluates alpha electron density from computed orbitals - double evaluate_alpha_density_laplacian(const double *orbs, + double evaluate_alpha_density_laplacian(double r, const double *orbs, const double *dorbs, const double *lorbs) { - return evaluate_density_laplacian(orbs, dorbs, lorbs, alpha_occupations_); + return evaluate_density_laplacian(r, orbs, dorbs, lorbs, + alpha_occupations_); } /// Evaluates beta electron density from computed orbitals - double evaluate_beta_density_laplacian(const double *orbs, + double evaluate_beta_density_laplacian(double r, const double *orbs, const double *dorbs, const double *lorbs) { - return evaluate_density_laplacian(orbs, dorbs, lorbs, beta_occupations_); + return evaluate_density_laplacian(r, orbs, dorbs, lorbs, beta_occupations_); } /// Return angular momentum @@ -333,9 +338,11 @@ class SlaterEvaluator { double evaluate_alpha_tau(double r) { double tau = 0.0; for(auto shell : atom_.shells()) { + shell.evaluate_basis_functions(r, bf_.data()); shell.evaluate_basis_function_gradients(r, df_.data()); + shell.evaluate_orbitals(bf_.data(), orbs_.data()); shell.evaluate_orbitals(df_.data(), dorbs_.data()); - tau += shell.evaluate_alpha_tau(dorbs_.data()); + tau += shell.evaluate_alpha_tau(r, orbs_.data(), dorbs_.data()); } return tau; } @@ -343,9 +350,11 @@ class SlaterEvaluator { double evaluate_beta_tau(double r) { double tau = 0.0; for(auto shell : atom_.shells()) { + shell.evaluate_basis_functions(r, bf_.data()); shell.evaluate_basis_function_gradients(r, df_.data()); + shell.evaluate_orbitals(bf_.data(), orbs_.data()); shell.evaluate_orbitals(df_.data(), dorbs_.data()); - tau += shell.evaluate_beta_tau(dorbs_.data()); + tau += shell.evaluate_beta_tau(r, orbs_.data(), dorbs_.data()); } return tau; } @@ -360,7 +369,7 @@ class SlaterEvaluator { shell.evaluate_orbitals(df_.data(), dorbs_.data()); shell.evaluate_orbitals(lf_.data(), lorbs_.data()); lapl += shell.evaluate_alpha_density_laplacian( - orbs_.data(), dorbs_.data(), lorbs_.data()); + r, orbs_.data(), dorbs_.data(), lorbs_.data()); } return lapl; } @@ -374,8 +383,8 @@ class SlaterEvaluator { shell.evaluate_orbitals(bf_.data(), orbs_.data()); shell.evaluate_orbitals(df_.data(), dorbs_.data()); shell.evaluate_orbitals(lf_.data(), lorbs_.data()); - lapl += shell.evaluate_beta_density_laplacian(orbs_.data(), dorbs_.data(), - lorbs_.data()); + lapl += shell.evaluate_beta_density_laplacian( + r, orbs_.data(), dorbs_.data(), lorbs_.data()); } return lapl; }