Commits · master · Deyan Mihaylov / OpenMolcas

Browse files

Nov 03, 2022
- Update checkfile. · c6e64d55
  Roland Lindh authored Nov 03, 2022
  
  c6e64d55
- Update checkfile. · c579b7fd
  Roland Lindh authored Nov 03, 2022
  
  c579b7fd
Nov 02, 2022
- Update checkfile. · e74782bc
  Roland Lindh authored Nov 02, 2022
  
  e74782bc
- Update checkfile. · 608dbdf5
  Roland Lindh authored Nov 02, 2022
  
  608dbdf5
- Cleanup. · 27a8e1c9
  Roland Lindh authored Nov 02, 2022
  
  27a8e1c9
- Cleanup. · 790899d4
  Roland Lindh authored Nov 02, 2022
  
  790899d4
- Cleanup. · ff4868eb
  Roland Lindh authored Nov 02, 2022
  
  ff4868eb
- Cleanup. · 1e1175d5
  Roland Lindh authored Nov 02, 2022
  
  1e1175d5
- Update checkfile. · 506733ea
  Roland Lindh authored Nov 02, 2022
  
  506733ea
- Cleanup. · a0237c6a
  Roland Lindh authored Nov 02, 2022
  
  a0237c6a
- Cleanup of files. · 71a90da1
  Roland Lindh authored Nov 02, 2022
  
  71a90da1
- Cleanup of file. · 13066734
  Roland Lindh authored Nov 02, 2022
  
  13066734
- Add simplification to the code. · a2bac485
  Roland Lindh authored Nov 02, 2022
  
  a2bac485
- Update checkfile. · 73139d85
  Roland Lindh authored Nov 02, 2022
  
  73139d85
- Fix undefined variable. · 69b8da72
  Roland Lindh authored Nov 02, 2022
  
  69b8da72
- Merge branch 'master' into new_scf · 36562ca8
  Roland Lindh authored Nov 02, 2022
  
  36562ca8
- Update checkfiles. · 39cbab10
  Roland Lindh authored Nov 02, 2022
  
  39cbab10
- Update checkfiles. · 46413292
  Roland Lindh authored Nov 02, 2022
  
  46413292
Nov 01, 2022
- Fix cosmetics. · c88cad04
  Roland Lindh authored Nov 01, 2022
  
  c88cad04
- Fix threshold for large rotation. · 01e1fff8
  Roland Lindh authored Nov 01, 2022
  
  01e1fff8
- Fix some error handling. · e6277940
  Roland Lindh authored Nov 01, 2022
  
  e6277940
- Fix ranges · 2320dc64
  Jellby authored Nov 01, 2022
  
  2320dc64
- Remove unused variable · f61f1402
  Jellby authored Nov 01, 2022
  
  f61f1402
- doc style and syntax updates · d61aced9
  Jellby authored Nov 01, 2022
  
  d61aced9
- Add test · f6644568
  Jellby authored Nov 01, 2022
  
  f6644568
Oct 31, 2022
- MCKINLEY: Support MCPDFT · 3c6fc5cc
  Jellby authored Oct 31, 2022
  
  3c6fc5cc
- CI: Skip starter job in some cases · 6a2584ed
  Jellby authored Oct 31, 2022
  
  6a2584ed
Oct 27, 2022
- Avoid fermi aufbau for UHF. · 2b40ad6a
  Roland Lindh authored Oct 27, 2022
  
  2b40ad6a
- Polish up on the RS-RFO. · fef546e3
  Roland Lindh authored Oct 27, 2022
  
  fef546e3
Oct 26, 2022
- DIIS won't be much better. · 5fc76a17
  Roland Lindh authored Oct 26, 2022
  
  5fc76a17
Oct 25, 2022
- Merge remote-tracking branch 'origin/master' into safari/deterministic-spin-averaging · 798bf947
  MargePT2 authored Oct 25, 2022
  
  798bf947
Oct 24, 2022
- fix may be used uninitialised · a209b345
  Arta Safari authored Oct 24, 2022
  
  a209b345
- Merge remote-tracking branch 'origin/master' into dice-interface · 67d80f20
  MargePT2 authored Oct 24, 2022
  
  67d80f20
Oct 23, 2022
- Merge remote-tracking branch 'origin/master' into fix_ExpBAS · 1b613936
  MargePT2 authored Oct 23, 2022
  
  1b613936
- Reduce memory usage in FAIEMP test · 87a01bb2
  Jellby authored Oct 23, 2022
  
  87a01bb2
Oct 21, 2022
- Loosen threshold · 73e08dd8
  Jellby authored Oct 21, 2022
  73e08dd8
Oct 20, 2022
- Fix cases with too large step due to BFGS update. · 236813e9
  Roland Lindh authored Oct 20, 2022
  
  236813e9
Oct 18, 2022
- renamed test to avoid name clash across directories · 142d86a5
  Oskar Weser authored Oct 18, 2022
  
  142d86a5
- fixing some NAG issues · b6e14290
  Arta Safari authored Oct 18, 2022
  
  b6e14290
Oct 17, 2022
- CI: more portable Libxc · 98950149
  Jellby authored Oct 17, 2022
  
  98950149