Commits · v23.10 · Andy Kaiser / OpenMolcas

Browse files

This project is mirrored from https://gitlab.com/Molcas/OpenMolcas.git. Pull mirroring updated Oct 23, 2025.

Successfully updated Oct 23, 2025.

Sep 25, 2023
- change the storage label for sph multipoles · c74317e6
  Vladislav Kochetov authored Sep 25, 2023
  
  View commits for tag v23.10 v23.10
  
  c74317e6
Sep 20, 2023
- add docs · f461bc2f
  vk136 authored Aug 02, 2023 and Vladislav Kochetov committed Sep 20, 2023
  
  f461bc2f
- clean unused variables and comments · 86f6f06b
  vk136 authored Aug 01, 2023 and Vladislav Kochetov committed Sep 20, 2023
  
  86f6f06b
- formats full density matrix output · 6a854afd
  vk136 authored Jul 05, 2023 and Vladislav Kochetov committed Sep 20, 2023
  
  6a854afd
- fix mirroring · c6390e41
  vk136 authored May 23, 2023 and Vladislav Kochetov committed Sep 20, 2023
  
  c6390e41
- fix spinmult · 1d4ae619
  vk136 authored May 03, 2023 and Vladislav Kochetov committed Sep 20, 2023
  
  1d4ae619
- restore naming · d73e7b63
  vk136 authored May 01, 2023 and Vladislav Kochetov committed Sep 20, 2023
  
  d73e7b63
- mirror and slicing added · 317b0d4b
  Thies Romig authored Apr 27, 2023 and Vladislav Kochetov committed Sep 20, 2023
  
  317b0d4b
- matrix multiplication · d9db1c6e
  Vladislav Kochetov authored Feb 25, 2023 and Vladislav Kochetov committed Sep 20, 2023
  
  d9db1c6e
- fix density transformation · 9fc66d5a
  Vladislav Kochetov authored Feb 21, 2023 and Vladislav Kochetov committed Sep 20, 2023
  
  9fc66d5a
Sep 12, 2023
- SCF: fix IVO · 9bbb03e1
  Jellby authored Sep 12, 2023
  
  9bbb03e1
- Interface for integral_wrout · cf1b365f
  Jellby authored Sep 11, 2023
  
  cf1b365f
- Cosmetics · ce76820c
  Jellby authored Sep 11, 2023
  
  ce76820c
- Remove WrkSpc.fh · 19e40454
  Jellby authored Sep 01, 2023
  
  19e40454
- Remove explicit interfaces · 13ffe99e
  Jellby authored Sep 01, 2023
  
  13ffe99e
- Intents · dfff3164
  Jellby authored Aug 29, 2023
  
  dfff3164
- Remove trivial loops and files · 3aa3465e
  Jellby authored Aug 10, 2023
  
  3aa3465e
- Remove trivial BLAS · 061433d5
  Jellby authored Aug 08, 2023
  
  061433d5
- Remove statement functions · 11ae84fb
  Jellby authored Aug 07, 2023
  
  11ae84fb
- Remove unused · 9cbf7a46
  Jellby authored Aug 06, 2023
  
  9cbf7a46
- Includes to module · a1c71c2d
  Jellby authored Jul 29, 2023
  
  a1c71c2d
- Merge modules · 6cfb5aca
  Jellby authored Jul 29, 2023
  
  6cfb5aca
- Remove gotos · 11338d16
  Jellby authored Jul 28, 2023
  
  11338d16
- Declarations · fbfb7467
  Jellby authored Jul 23, 2023
  
  fbfb7467
Sep 11, 2023
- Style and split · 6662073d
  Jellby authored Jul 21, 2023
  
  6662073d
- Rename to .F90 · 891877d4
  Jellby authored Jul 18, 2023
  
  891877d4
- cholesky_util: Dual format · eaf36f0e
  Jellby authored Jul 18, 2023
  
  eaf36f0e
Sep 08, 2023
- Update Libxc to 6.2.2 · 70147ada
  Jellby authored Sep 08, 2023
  
  70147ada
- Updated pgi version · d003c34a
  Jellby authored Sep 08, 2023
  
  d003c34a
Sep 07, 2023
- More compiler quirks · 0d103ba3
  Jellby authored Sep 07, 2023
  
  0d103ba3
- Test new pgi compiler · c109fb24
  Jellby authored Sep 07, 2023
  
  c109fb24
Sep 06, 2023
- Fix compiler quirks · 140a264a
  Jellby authored Sep 06, 2023
  
  140a264a
- grd_kernel interface · 5b61f632
  Jellby authored Sep 06, 2023
  
  5b61f632
- int_kernel interface · e0c87e00
  Jellby authored Sep 06, 2023
  
  e0c87e00
Sep 05, 2023
- Cosmetics · 5f5a5be8
  Jellby authored Sep 05, 2023
  
  5f5a5be8
- Restore libwfa · c97cd7a1
  Jellby authored Sep 05, 2023
  
  c97cd7a1
Aug 18, 2023
- Generate CHFV files on the fly if not present. · ef706320
  Roland Lindh authored Aug 18, 2023
  
  ef706320
Aug 15, 2023
- Remove test of Breit integrals. · 8b7a3b94
  Roland Lindh authored Aug 15, 2023
  
  8b7a3b94
- Cleanup. · 4c8ea7d7
  Roland Lindh authored Aug 15, 2023
  
  4c8ea7d7
- Define nComp through module breit. · 961f98d7
  Roland Lindh authored Aug 15, 2023
  
  961f98d7