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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 03:23:29 +01:00

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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.gitignore vendored
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@ -5,7 +5,10 @@ build.ninja
.ninja_deps .ninja_deps
bin/ bin/
lib/ lib/
lib64/
libexec/
config/qp_create_ninja.pickle config/qp_create_ninja.pickle
src/*/.gitignore src/*/.gitignore
ezfio_interface.irp.f ezfio_interface.irp.f
share share
*.swp

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@ -1,5 +1,23 @@
#+TITLE: Quantum Package Release notes #+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 * Version 2.2
** Changes ** Changes
@ -32,9 +50,8 @@
- Fixed bug with non-contiguous MOs in active space and deleter MOs - Fixed bug with non-contiguous MOs in active space and deleter MOs
- Complete network-free installation - Complete network-free installation
- Fixed bug in selection when computing full PT2 - 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~ - Added ~qp_basis~ script to install a basis set from the ~bse~
command-line tool command-line tool
@ -62,7 +79,7 @@
- Added a basis module containing basis set information - Added a basis module containing basis set information
- Added qp_run truncate_wf - Added qp_run truncate_wf
*** Code ** Code
- Many bug fixes - Many bug fixes
- Changed electron-nucleus from ~e_n~ to ~n_e~ in names of variables - Changed electron-nucleus from ~e_n~ to ~n_e~ in names of variables