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qp2/RELEASE_NOTES.org

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2020-12-15 23:52:17 +01:00
#+TITLE: Quantum Package Release notes
2023-02-06 13:38:50 +01:00
* Version 2.3
** Changes
2023-02-08 16:41:35 +01:00
- Introduced DFT-based basis set correction
- Use OpamPack for OCaml
- Configure adapted for ARM
- Added many types of integrals
2023-02-16 18:34:47 +01:00
- Accelerated four-index transformation
2023-03-21 14:51:44 +01:00
- Added transcorrelated SCF
2023-07-05 09:09:12 +02:00
- Added bi-orthonormal transcorrelated CIPSI
- Added Cholesky decomposition of AO integrals
2023-03-21 14:51:44 +01:00
- Added CCSD and CCSD(T)
- Added MO localization
- Changed coupling parameters for ROHF
- General Davidson algorithm
- Accelerated restore_symmetry
- Point charges in the Hamiltonian
- Removed cryptokit dependency in OCaml
- Using now standard convention in RDM
- Added molecular properties
2023-07-05 09:09:12 +02:00
- Added GTOs with complex exponent
2023-02-08 16:41:35 +01:00
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*** TODO: take from dev
- Updated version of f77-zmq
- Started to introduce shells in AOs
- Added ECMD UEG functional
2020-12-15 23:52:17 +01:00
* 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)
2021-06-01 11:37:34 +02:00
- Fixed bug with non-contiguous MOs in active space and deleter MOs
2021-07-07 17:44:15 +02:00
- Complete network-free installation
2021-12-08 01:57:16 +01:00
- Fixed bug in selection when computing full PT2
2021-05-05 17:01:21 +02:00
2023-02-06 13:38:50 +01:00
** User interface
2020-12-15 23:52:17 +01:00
2023-02-06 13:38:50 +01:00
- 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
2020-12-15 23:52:17 +01:00
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** Code
2020-12-15 23:52:17 +01:00
2023-02-06 13:38:50 +01:00
- 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
2020-12-15 23:52:17 +01:00
2021-05-05 17:01:21 +02:00