Commits · v19.11 · Andy Kaiser / OpenMolcas

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This project is mirrored from https://gitlab.com/Molcas/OpenMolcas.git. Pull mirroring updated Oct 24, 2025.

Successfully updated Oct 24, 2025.

Nov 12, 2019
- Update time estimates · 0d9635ae
  Jellby authored Nov 12, 2019
  View commits for tag v19.11 v19.11
  
  0d9635ae
- Update citation · ef10f431
  Jellby authored Nov 04, 2019
  
  ef10f431
- Remove old LaTeX documentation · ea65e90e
  Jellby authored Oct 10, 2019
  
  ea65e90e
- Test cosmetics · db9309ed
  Jellby authored Nov 21, 2018
  
  db9309ed
- Typo fixes in comments · 5f5a7a2a
  Jellby authored Oct 22, 2018
  
  5f5a7a2a
- Enable compilation of CIsandbox · 123344ff
  Jellby authored Oct 09, 2018
  123344ff
- Remove legacy files from molcas-extra and cleanup .gitignore · 3049ef20
  Jellby authored Oct 09, 2018
  
  3049ef20
- Merge remote-tracking branch 'origin/master' into subs · 91b50e28
  MargePT2 authored Nov 12, 2019
  
  91b50e28
Nov 11, 2019
- doc: Remove numsec extension · 46724679
  Jellby authored Nov 11, 2019
  46724679
- Merge remote-tracking branch 'origin/master' into subs · 0b5a4777
  MargePT2 authored Nov 11, 2019
  
  0b5a4777
- doc: python 2 compat · 4bdd2e24
  Jellby authored Nov 11, 2019
  
  4bdd2e24
- doc: Update for sphinx 2 and bib · cbbd1c52
  Jellby authored Nov 11, 2019
  cbbd1c52
Nov 08, 2019
- Fix bug with symmetry detection · 4b9ab1e2
  Jellby authored Nov 08, 2019
  
  4b9ab1e2
Nov 07, 2019
- Fix subs for exact operator · 16f34316
  Mickael Delcey authored Nov 07, 2019
  
  16f34316
Nov 06, 2019
- Modify test for RICD C-PCM gradients · afbdedf2
  Jellby authored Nov 06, 2019
  
  afbdedf2
- Alaska: Fix the "EF PCM contribution" with RICD · 41ceae90
  Jellby authored Nov 06, 2019
  
  41ceae90
Nov 04, 2019
- doc: no minitoc in pdf · 0a6d738b
  Jellby authored Nov 04, 2019
  
  0a6d738b
- doc fixes · dfe6e3b5
  Jellby authored Nov 04, 2019
  dfe6e3b5
Nov 02, 2019
- Update checkfiles · 7df5eeea
  Jellby authored Nov 02, 2019
  
  7df5eeea
Nov 01, 2019
- get_tinker: Fail if the compilation fails · 60898e07
  Jellby authored Nov 01, 2019
  60898e07
- pymolcas-check: check the tolerance too · 61f44cf0
  Jellby authored Oct 31, 2019
  61f44cf0
- Merge branch 'master' into rassi-tdm · 7d0eb1d9
  Jellby authored Nov 01, 2019
  
  7d0eb1d9
Oct 31, 2019
- Forgot file · a6d70f89
  Jellby authored Oct 31, 2019
  
  a6d70f89
- temporary fix for the intel13 failure · 433748ff
  Liviu Ungur authored Oct 31, 2019
  
  433748ff
- Regenerate checkfiles · da38c416
  Jellby authored Oct 31, 2019
  
  da38c416
- Fix compilation and tests · 2a1e081d
  Jellby authored Oct 31, 2019
  2a1e081d
- merge fix · b7fe2a07
  Liviu Ungur authored Oct 31, 2019
  
  b7fe2a07
- remove duplicated tests · 5f4dfee8
  Liviu Ungur authored Oct 31, 2019
  
  5f4dfee8
- move tests to avoid merge conflict · 92f0a055
  Liviu Ungur authored Oct 31, 2019
  
  92f0a055
Oct 30, 2019
- Regenerate checkfiles · c4479968
  Jellby authored Oct 30, 2019
  
  c4479968
- Sort SF states by overlap with input states · 9accd531
  Jellby authored Oct 24, 2019
  9accd531
- Regenerate check files · 57bf76cf
  Jellby authored Oct 30, 2019
  57bf76cf
- Support TRD1+SUBS with SO states too · d618299a
  Jellby authored Oct 22, 2019
  d618299a
- Write subset of TDMs to HDF5 file · 89f5170f
  Jellby authored Oct 21, 2019
  89f5170f
- Store transition density matrices in spin-free basis · 394a0bf7
  Jellby authored Oct 21, 2019
  394a0bf7
- Store SFS coefficients, do not store SO stuff if no SO · 26c6fd5d
  Jellby authored Oct 18, 2019
  
  26c6fd5d
- Fix natural spin orbitals · a255a1f0
  Jellby authored Oct 18, 2019
  a255a1f0
- Save inter-symmetry TDMs in HDF5 file · 0115fb31
  Jellby authored Oct 18, 2019
  
  0115fb31
- Add the transition spin density matrix in RASSCF · 08b7609e
  Jellby authored Oct 17, 2019
  08b7609e
- No inactive contribution to spin density matrices · 1a617ffe
  Jellby authored Oct 17, 2019
  
  1a617ffe