Merge pull request #478 from stigrj/release/1.1

Prepare MRChem-v1.1.4
MRChemSoft · Jan 17, 2024 · 8196932 · 8196932
2 parents 87ae1cd + 30a17ef
commit 8196932
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Showing 18 changed files with 1,327 additions and 19 deletions.
diff --git a/.readthedocs.yml b/.readthedocs.yml
@@ -0,0 +1,17 @@
+version: 2
+
+build:
+  os: ubuntu-22.04
+  tools:
+    python: "3.9"
+
+sphinx:
+  configuration: doc/conf.py
+
+formats:
+  - htmlzip
+  - pdf
+
+python:
+  install:
+    - requirements: doc/requirements.txt
diff --git a/CHANGELOG.md b/CHANGELOG.md
@@ -1,5 +1,11 @@
 # Change log
 
+## Version 1.1.4 2024-01-17
+
+### Fixed
+
+- CRITICAL: sign error in para contribution to magnetic properties
+
 ## Version 1.1.3 2023-08-23
 
 ### Fixed

diff --git a/VERSION b/VERSION
@@ -1 +1 @@
-1.1.3
+1.1.4
diff --git a/external/upstream/fetch_mrcpp.cmake b/external/upstream/fetch_mrcpp.cmake
@@ -1,4 +1,4 @@
-find_package(MRCPP CONFIG QUIET
+find_package(MRCPP 1.4 CONFIG QUIET
   NO_CMAKE_PATH
   NO_CMAKE_PACKAGE_REGISTRY
   NO_CMAKE_SYSTEM_PACKAGE_REGISTRY

diff --git a/src/qmoperators/QMDerivative.cpp b/src/qmoperators/QMDerivative.cpp
@@ -79,12 +79,11 @@ Orbital QMDerivative::apply(Orbital inp) {
         if (inp.hasImag()) {
             out.alloc(NUMBER::Real);
             mrcpp::apply(out.real(), D, inp.imag(), dir);
-            if (inp.conjugate()) out.real().rescale(-1.0);
+            if (!inp.conjugate()) out.real().rescale(-1.0);
         }
         if (inp.hasReal()) {
             out.alloc(NUMBER::Imag);
             mrcpp::apply(out.imag(), D, inp.real(), dir);
-            out.imag().rescale(-1.0);
         }
     }
     return out;
@@ -121,12 +120,11 @@ QMOperatorVector QMDerivative::apply(QMOperator_p &O) {
             if (V_inp->hasImag()) {
                 V_out->alloc(NUMBER::Real);
                 mrcpp::apply(V_out->real(), D, V_inp->imag(), d);
-                if (V_inp->conjugate()) V_out->real().rescale(-1.0);
+                if (!V_inp->conjugate()) V_out->real().rescale(-1.0);
             }
             if (V_inp->hasReal()) {
                 V_out->alloc(NUMBER::Imag);
                 mrcpp::apply(V_out->imag(), D, V_inp->real(), d);
-                V_out->imag().rescale(-1.0);
             }
         }
         out.push_back(V_out);

diff --git a/src/qmoperators/one_electron/MomentumOperator.h b/src/qmoperators/one_electron/MomentumOperator.h
@@ -27,22 +27,21 @@
 
 #include "tensor/RankOneOperator.h"
 
-#include "qmoperators/QMDerivative.h"
+#include "qmoperators/one_electron/NablaOperator.h"
 
 namespace mrchem {
 
 class MomentumOperator final : public RankOneOperator<3> {
 public:
-    MomentumOperator(std::shared_ptr<mrcpp::DerivativeOperator<3>> D) {
-        auto p_x = std::make_shared<QMDerivative>(0, D, true);
-        auto p_y = std::make_shared<QMDerivative>(1, D, true);
-        auto p_z = std::make_shared<QMDerivative>(2, D, true);
+    MomentumOperator(std::shared_ptr<mrcpp::DerivativeOperator<3>> D)
+            : MomentumOperator(NablaOperator(D, true)) {}
 
+    MomentumOperator(NablaOperator D) {
         // Invoke operator= to assign *this operator
         RankOneOperator<3> &p = (*this);
-        p[0] = p_x;
-        p[1] = p_y;
-        p[2] = p_z;
+        p[0] = -1.0*D[0];
+        p[1] = -1.0*D[1];
+        p[2] = -1.0*D[2];
         p[0].name() = "p[x]";
         p[1].name() = "p[y]";
         p[2].name() = "p[z]";

diff --git a/src/qmoperators/one_electron/NablaOperator.h b/src/qmoperators/one_electron/NablaOperator.h
@@ -33,10 +33,10 @@ namespace mrchem {
 
 class NablaOperator final : public RankOneOperator<3> {
 public:
-    NablaOperator(std::shared_ptr<mrcpp::DerivativeOperator<3>> D) {
-        auto d_x = std::make_shared<QMDerivative>(0, D);
-        auto d_y = std::make_shared<QMDerivative>(1, D);
-        auto d_z = std::make_shared<QMDerivative>(2, D);
+    NablaOperator(std::shared_ptr<mrcpp::DerivativeOperator<3>> D, bool imag = false) {
+        auto d_x = std::make_shared<QMDerivative>(0, D, imag);
+        auto d_y = std::make_shared<QMDerivative>(1, D, imag);
+        auto d_z = std::make_shared<QMDerivative>(2, D, imag);
 
         // Invoke operator= to assign *this operator
         RankOneOperator<3> &d = (*this);

diff --git a/src/scf_solver/HelmholtzVector.cpp b/src/scf_solver/HelmholtzVector.cpp
@@ -155,7 +155,7 @@ Orbital HelmholtzVector::apply(int i, Orbital &phi) const {
     if (phi.hasImag()) {
         out.alloc(NUMBER::Imag);
         mrcpp::apply(this->prec, out.imag(), H, phi.imag(), -1, true); // Absolute prec
-        double sign = (phi.conjugate()) ? -1.0 : 1.0;
+        double sign = (phi.conjugate()) ? 1.0 : -1.0;
         out.imag().rescale(sign / (2.0 * mrcpp::pi));
     }
     return out;

diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt
@@ -21,6 +21,7 @@ target_link_libraries(mrchem-tests
 add_subdirectory(h_el_field)
 add_subdirectory(h2_scf_hf)
 add_subdirectory(h2_pol_lda)
+add_subdirectory(h2_mag_lda)
 add_subdirectory(h2o_energy_blyp)
 add_subdirectory(li_scf_pbe0)
 add_subdirectory(li_pol_lda)

diff --git a/tests/h2_mag_lda/CMakeLists.txt b/tests/h2_mag_lda/CMakeLists.txt
@@ -0,0 +1,11 @@
+if(ENABLE_MPI)
+    set(_h2_mag_lda_launcher "${MPIEXEC} ${MPIEXEC_NUMPROC_FLAG} 1")
+endif()
+
+add_integration_test(
+  NAME "H2_magnetic_properties_LDA"
+  LABELS "H2_magnetic_properties_LDA;magnetizability;nmr;mrchem;h2_mag_lda"
+  COST 100
+  LAUNCH_AGENT ${_h2_mag_lda_launcher}
+  INITIAL_GUESS ${CMAKE_CURRENT_LIST_DIR}/initial_guess
+  )
diff --git a/tests/h2_mag_lda/h2.inp b/tests/h2_mag_lda/h2.inp
@@ -0,0 +1,42 @@
+{
+    "world_prec": 0.001,
+    "world_size": 5,
+    "world_unit": "angstrom",
+    "MPI": {
+        "numerically_exact": true
+    },
+    "Molecule": {
+        "coords": "H      0.0000 0.0000   -0.3705\nH      0.0000 0.0000    0.3705\n"
+    },
+    "WaveFunction": {
+        "method": "DFT",
+        "restricted": false
+    },
+    "DFT": {
+        "functionals": "LDA\n"
+    },
+    "Properties": {
+        "magnetizability": true,
+        "nmr_shielding": true
+    },
+    "NMRShielding": {
+        "nuclear_specific": false,
+        "nucleus_k": [
+            0
+        ]
+    },
+    "SCF": {
+        "run": false,
+        "guess_type": "GTO"
+    },
+    "Response": {
+        "kain": 3,
+        "max_iter": 10,
+        "orbital_thrs": 0.01,
+        "run": [
+            true,
+            false,
+            false
+        ]
+    }
+}
diff --git a/tests/h2_mag_lda/initial_guess/mrchem.bas b/tests/h2_mag_lda/initial_guess/mrchem.bas
@@ -0,0 +1,12 @@
+Gaussian basis cc-pVDZ
+        1
+        1.    2    2    1    1
+H        0.0000000000       0.0000000000      -0.7000000000
+H        0.0000000000       0.0000000000       0.7000000000
+        4    2
+     13.0100000  0.01968500  0.00000000
+      1.9620000  0.13797700  0.00000000
+      0.4446000  0.47814800  0.00000000
+      0.1220000  0.50124000  1.00000000
+        1    1
+      0.7270000  1.00000000
diff --git a/tests/h2_mag_lda/initial_guess/mrchem.moa b/tests/h2_mag_lda/initial_guess/mrchem.moa
@@ -0,0 +1,101 @@
+          10
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+  -0.000000000000000
+  -0.022389357994487
+  -0.394263910524846
+  -1.587077979012975
+   0.000000000000000
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+   1.187321376637329
+  -1.316250637902104
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+   1.187304649593490
+  -1.316224276109744
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+   0.000000000000000
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+   1.376073054086166
+  -2.492342381832811
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+   0.000000000000000
+  -0.358858997767801
+  -1.376084250923773
+   2.492352716677140
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