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Quantum Package Release notes

Version 2.2

Changes

  • Python3 replaces Python2
  • Travis CI uses 3 jobs
  • Moved Travis scripts into travis directory
  • IRPF90 and EZFIO are now git submodules
  • Now basis sets should be downloaded from basis-set-exchange website
  • Added bse in the installable tools
  • Documentation in src/README.rst
  • Added two-body reduced density matrix
  • Added basis set correction
  • Added CAS-based on-top density functional
  • Improve PT2 computation for excited-states: Mostly 2x2 diagonalization, and some (n+1)x(n+1) diagonalizations
  • Error bars for stochastic variance and norm of the perturbed wave function
  • Improve PT2-matching for excited-states
  • Compute the overlap of PT2 excited states
  • Renamed SOP into CFG
  • Improved parallelism in PT2 by splitting tasks
  • Use max in multi-state PT2 instead of sum for the selection weight
  • Added seniority
  • Added excitation_max
  • More tasks for distribueted Davidson
  • Random guess vectors in Davidson have zeros to preserve symmetry
  • Disk-based Davidson when too much memory is required
  • Fixed bug in DIIS
  • Fixed bug in molden (Au -> Angs)
  • Fixed bug with non-contiguous MOs in active space and deleter MOs
  • Complete network-free installation
  • Fixed bug in selection when computing full PT2
  • Updated version of f77-zmq

User interface

  • Added qp_basis script to install a basis set from the bse command-line tool
  • Introduced n_det_qp_edit, psi_det_qp_edit, and psi_coef_qp_edit to accelerate the opening of qp_edit with large wave functions
  • Removed etc/ninja.rc
  • Added flag to specify if the AOs are normalized
  • Added flag to specify if the primitive Gaussians are normalized
  • Added lin_dep_cutoff, the cutoff for linear dependencies
  • Davidson convergence threshold can be adapted from PT2
  • In density_for_dft, no_core_density is now a logical
  • Default for weight_selection has changed from 2 to 1
  • Nullify_small_elements in matrices to keep symmetry
  • Default of density functional changed from LDA to PBE
  • Added no_vvvv_integrals flag
  • Added pt2_min_parallel_tasks to control parallelism in PT2
  • Added print_energy
  • Added print_hamiltonian
  • Added input for two body RDM
  • Added keyword save_wf_after_selection
  • Added a restore_symm flag to enforce the restoration of symmetry in matrices
  • qp_export_as_tgz exports also plugin codes
  • Added a basis module containing basis set information
  • Added qp_run truncate_wf

Code

  • Many bug fixes
  • Changed electron-nucleus from e_n to n_e in names of variables
  • Changed occ_pattern to configuration
  • Replaced List.map by a tail-recursive version Qputils.list_map
  • Added possible imaginary part in OCaml MO coefficients
  • Added qp_clean_source_files.sh to remove non-ascii characters
  • Added flag is_periodic for periodic systems
  • Possibilities to handle complex integrals and complex MOs
  • Moved pseuodpotential integrals out of ao_one_e_integrals
  • Removed Schwarz test and added logical functions ao_two_e_integral_zero and ao_one_e_integral_zero
  • Introduced type for pt2_data
  • Banned excitations are used with far apart localized MOs
  • S_z2_Sz is now included in S2
  • S^2 in single precision
  • Added Shank function
  • Added utilities for periodic calculations
  • Added V_ne_psi_energy
  • Added h_core_guess routine
  • Fixed Laplacians in real space (indices)
  • Added LIB file to add extra libs in plugin
  • Using Intel IPP for sorting when using Intel compiler
  • Removed parallelism in sorting
  • Compute banned_excitations from exchange integrals to accelerate with local MOs