From 10bbe1f06ee4adb3ccd6e31058d6091b293c5225 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 6 Feb 2023 13:38:50 +0100 Subject: [PATCH] Release notes --- .gitignore | 3 ++ RELEASE_NOTES.org | 121 ++++++++++++++++++++++++++-------------------- 2 files changed, 72 insertions(+), 52 deletions(-) diff --git a/.gitignore b/.gitignore index 096e385b..085e4f74 100644 --- a/.gitignore +++ b/.gitignore @@ -5,7 +5,10 @@ build.ninja .ninja_deps bin/ lib/ +lib64/ +libexec/ config/qp_create_ninja.pickle src/*/.gitignore ezfio_interface.irp.f share +*.swp diff --git a/RELEASE_NOTES.org b/RELEASE_NOTES.org index 7724d1d1..d962152d 100644 --- a/RELEASE_NOTES.org +++ b/RELEASE_NOTES.org @@ -1,5 +1,23 @@ #+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