Commits · master · Andy Kaiser / OpenMolcas · GitLab

This project is mirrored from https://gitlab.com/Molcas/OpenMolcas.git. Pull mirroring updated Oct 22, 2025.

Successfully updated Oct 22, 2025.

Oct 16, 2025
- Merge remote-tracking branch 'origin/master' into fix_pcm_gradient · 8377795b
  MargePT2 authored Oct 16, 2025
  
  8377795b
Oct 15, 2025
- Made writing of population consistent and removed Noutstep · 223ea375
  Yorick Lassmann authored Oct 15, 2025
  223ea375
Oct 10, 2025
- Corrected call to pop in propagate_sph subroutine · c348d1dc
  Yorick Lassmann authored Oct 10, 2025
  c348d1dc
Oct 07, 2025
- Fix bug that fails to write full density matrix · 56121428
  Yorick Lassmann authored Oct 07, 2025
  56121428
- 1.0d-10 --> 1.0e-10_wp · 13fde367
  Yoshio Nishimoto authored Oct 07, 2025
  
  13fde367
- Return with Eps = One is limited to the CPCM case · bdaca48f
  Yoshio Nishimoto authored Oct 07, 2025
  
  bdaca48f
- Update additional:221 · 52d66b92
  Yoshio Nishimoto authored Oct 07, 2025
  
  52d66b92
- Add the correct scaling factor for tessera derivative contributions in CPCM · 05746d07
  Yoshio Nishimoto authored Oct 07, 2025
  
  05746d07
- Quit if the available memory is insufficient and suggest numerical gradients · 4abfbe46
  Yoshio Nishimoto authored Oct 07, 2025
  View commits for tag v25.10 v25.10
  
  4abfbe46
Oct 06, 2025
- Fix the Data not defined issue with NumCho · 26f7834f
  Yoshio Nishimoto authored Oct 06, 2025
  
  26f7834f
Oct 05, 2025
- Import ipea_shift from caspt2_global · cdcf7a41
  Yoshio Nishimoto authored Oct 06, 2025
  
  cdcf7a41
- Removed a 100 continue statement from clagx.f · d09793b4
  Yoshio Nishimoto authored Oct 06, 2025
  
  d09793b4
Oct 04, 2025
- Memory estimation for CASPT2 gradients · 0c0b1cd8
  Yoshio Nishimoto authored Oct 04, 2025
  
  0c0b1cd8
- Merge remote-tracking branch 'origin/master' into fix_502 · a692cadd
  Yoshio Nishimoto authored Oct 04, 2025
  
  a692cadd
- Memory estimation for CASPT2 gradients · 432aea64
  Yoshio Nishimoto authored Oct 04, 2025
  
  432aea64
Oct 02, 2025
- Avoid importing MPIINT in stdalloc.F90 · 77e87e94
  Yoshio Nishimoto authored Oct 02, 2025
  
  77e87e94
- Merge remote-tracking branch 'origin' into fix_348 · 4f50b5ec
  Yoshio Nishimoto authored Oct 02, 2025
  
  4f50b5ec
- GAIGOP --> GAIGOP_SCAL in clagx.f · 09052194
  Yoshio Nishimoto authored Oct 02, 2025
  
  09052194
- Replace MPIInt with int32 in system_util/definitions.F90 · ffa8fd3b
  Yoshio Nishimoto authored Oct 02, 2025
  ffa8fd3b
- WIP: memory estimate for gradients · e31bc6a3
  Yoshio Nishimoto authored Oct 02, 2025
  
  e31bc6a3
Oct 01, 2025
- Grid_it: Fix luscus files for UHF · c629dd5e
  Jellby authored Oct 01, 2025
  c629dd5e
- Cosmetic · 9cd5b9e6
  Jellby authored Oct 01, 2025
  
  9cd5b9e6
- Fix Issue 502 · 2746aa15
  Yoshio Nishimoto authored Oct 01, 2025
  2746aa15
Sep 30, 2025
- Remove some unnecessary lines · d00d21ec
  Yoshio Nishimoto authored Sep 30, 2025
  
  d00d21ec
- Update chovec_io.f · 8d2e33aa
  Yoshio Nishimoto authored Sep 30, 2025
  
  8d2e33aa
Sep 29, 2025
- Fix the conversion issue again · 4ce2cae7
  Yoshio Nishimoto authored Sep 29, 2025
  
  4ce2cae7
- Fix the conversion issue again · c8933047
  Yoshio Nishimoto authored Sep 29, 2025
  
  c8933047
- Fix the conversion issue again · 406e2289
  Yoshio Nishimoto authored Sep 29, 2025
  406e2289
- Fix REAL(8) to INTEGER(8) conversion · 1937cd32
  Yoshio Nishimoto authored Sep 29, 2025
  
  1937cd32
- Merge remote-tracking branch 'origin' into fix_348 · 77f1d8af
  Yoshio Nishimoto authored Sep 29, 2025
  
  77f1d8af
Sep 12, 2025
- Merge remote-tracking branch 'origin/master' into rhodyn-dm0-bug-fix · 7413e492
  MargePT2 authored Sep 12, 2025
  
  7413e492
- Fix XML · 871ce687
  Jellby authored Sep 12, 2025
  
  871ce687
- RASSI: Fix NATO, add SONO documentation · 8eee5f85
  Jellby authored Sep 12, 2025
  
  8eee5f85
Sep 05, 2025
- Fix no shortcut evaluation · 68f4bcac
  Jellby authored Sep 05, 2025
  
  68f4bcac
- MCPDFT: Disable analytical gradients with RASSCF · 71b4d0fb
  Jellby authored Sep 05, 2025
  
  71b4d0fb
- CASPT2: Fix PRSD and PRORB keyword · a1aed7e8
  Jellby authored Sep 05, 2025
  
  a1aed7e8
- Cosmetic · ec32c991
  Jellby authored Sep 05, 2025
  
  ec32c991
Aug 28, 2025
- Fix bug that fails to initialize DM0 properly · 02505a6d
  Yorick Lassmann authored Aug 28, 2025
  02505a6d
Jul 03, 2025
- Include NFIN keyword with 419.input · 86cf2a44
  Felix Plasser authored Jul 03, 2025
  
  86cf2a44
- Merge remote-tracking branch 'origin/master' into issue-491-v2 · b2fcb3b7
  Felix Plasser authored Jul 03, 2025
  
  b2fcb3b7