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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-05-29 16:55:18 +02:00

Release notes

This commit is contained in:
Anthony Scemama 2023-02-06 13:38:50 +01:00
parent 2b82ad0d4f
commit 10bbe1f06e
2 changed files with 72 additions and 52 deletions

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.ninja_deps
bin/
lib/
lib64/
libexec/
config/qp_create_ninja.pickle
src/*/.gitignore
ezfio_interface.irp.f
share
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#+TITLE: Quantum Package Release notes
* Version 2.3
** Changes
*** TODO: take from dev
- [ ] Added GTOs with complex exponent
- [ ] Added many types of integrals
- Updated version of f77-zmq
- Added transcorrelated SCF
- Added transcorrelated CIPSI
- Started to introduce shells in AOs
- Added ECMD UEG functional
- Introduced DFT-based basis set correction
- General davidson algorithm
- Updated OCaml for 4.13
*** Done
* Version 2.2
** Changes
@ -32,62 +50,61 @@
- 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
** 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
- 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
** 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
- 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