Commits · master · Molcas / OpenMolcas

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Nov 05, 2025
- fix wrong comment · 1992518a
  Maru Song authored Nov 05, 2025
  
  1992518a
- update comment (example) · 70797dbb
  Maru Song authored Nov 05, 2025
  
  70797dbb
- refactor ga driver, update readme, correct comments, introduce rn seed, update examples · c808003a
  Maru Song authored Nov 05, 2025
  
  c808003a
- keep original dir name · 8d3d8066
  Maru Song authored Nov 05, 2025
  
  8d3d8066
- Merge branch 'master' of https://gitlab.com/Molcas/OpenMolcas into import_GA4GUGA · 8510cc1e
  Maru Song authored Nov 05, 2025
  
  8510cc1e
- support cmake to incorporate with Molcas install · 59f73c09
  Maru Song authored Nov 05, 2025
  
  59f73c09
Nov 04, 2025
- log git hash of the package from any dir · fb7c4e51
  Maru Song authored Nov 04, 2025
  
  fb7c4e51
- Remove some comment lines · b4b85d4d
  Yoshio Nishimoto authored Nov 04, 2025
  
  b4b85d4d
- Replace simple BLAS calls with single-line commands · cc011298
  Yoshio Nishimoto authored Nov 04, 2025
  
  cc011298
Nov 03, 2025
- Fix a NAG runtime error? · 27078e2c
  Yoshio Nishimoto authored Nov 03, 2025
  
  27078e2c
- Remove some lines · c0208016
  Yoshio Nishimoto authored Nov 03, 2025
  
  c0208016
- Update rasscf.rst · a3677b87
  Yoshio Nishimoto authored Nov 03, 2025
  
  a3677b87
- Update mclr.rst and caspt2.rst · 97f64bb1
  Yoshio Nishimoto authored Nov 03, 2025
  
  97f64bb1
- Fix with MOLCAS_MPP · 73a90248
  Yoshio Nishimoto authored Nov 03, 2025
  
  73a90248
- Fix nag warnings · 1e96906b
  Yoshio Nishimoto authored Nov 03, 2025
  
  1e96906b
- Fix nag warnings · 443fbd93
  Yoshio Nishimoto authored Nov 03, 2025
  
  443fbd93
- No spacing specified for X edit descriptor · 7ebadae7
  Yoshio Nishimoto authored Nov 03, 2025
  
  7ebadae7
Nov 02, 2025
- Update additional:445 · 704aaa3c
  Yoshio Nishimoto authored Nov 03, 2025
  
  704aaa3c
- Minor stylistic changes · dd3eb2f3
  Yoshio Nishimoto authored Nov 02, 2025
  
  dd3eb2f3
- Simplify timese2.F90 · 1f74753b
  Yoshio Nishimoto authored Nov 02, 2025
  
  1f74753b
- Simplify fockgen.F90 · 29c2c2b4
  Yoshio Nishimoto authored Nov 02, 2025
  
  29c2c2b4
- Simplify cgs_pre.F90 and cgs_x.F90 · 7005dabf
  Yoshio Nishimoto authored Nov 02, 2025
  
  7005dabf
- if_equalW is used only when do_grad = .true. · a78f28bc
  Yoshio Nishimoto authored Nov 02, 2025
  
  a78f28bc
- Weight(MSTATE(I)) -> Weight(I) · 93e120da
  Yoshio Nishimoto authored Nov 02, 2025
  
  93e120da
- Do not reconstruct the density matrix in putrlx.f if not PCM · ebcbb051
  Yoshio Nishimoto authored Nov 02, 2025
  
  ebcbb051
Nov 01, 2025
- Update additional:445 · d8fb8627
  Yoshio Nishimoto authored Nov 02, 2025
  
  d8fb8627
- Merge remote-tracking branch 'origin/master' into pcm_gradient · 1fc0a88f
  Yoshio Nishimoto authored Nov 02, 2025
  
  1fc0a88f
- Add additional:445 · 95e88881
  Yoshio Nishimoto authored Nov 02, 2025
  
  95e88881
- minor changes · 50bb1cda
  Yoshio Nishimoto authored Nov 02, 2025
  
  50bb1cda
- Merge remote-tracking branch 'mine/pcm_gradient' into pcm_gradient · eddde139
  Yoshio Nishimoto authored Nov 01, 2025
  
  eddde139
- Merge remote-tracking branch 'mine/pcm_gradient' into pcm_gradient · de1293ea
  Yoshio Nishimoto authored Nov 01, 2025
  
  de1293ea
- Add ScalWeight flag in isrot.F90 (in vain) · dad69a46
  Yoshio Nishimoto authored Nov 01, 2025
  
  dad69a46
Oct 31, 2025
- Basis sets have been removed · bd06272c
  Aleksandr Zaichenko authored Oct 31, 2025
  
  bd06272c
- Allocation bug fixed · ba18ea73
  Aleksandr Zaichenko authored Oct 31, 2025
  
  ba18ea73
- Merge branch OpenMolcas:master into master · 50d0c87c
  Aleksandr Zaichenko authored Oct 31, 2025
  
  50d0c87c
- Add missing header · 916ebddd
  Maru Song authored Oct 31, 2025
  
  916ebddd
- Squashed 'Tools/GA4GUGA/' changes from 165843042..831972ae6 · e2fd0afa
  Maru Song authored Oct 31, 2025
  e2fd0afa
- Changed to use safe='*' instead of if (allocated(...)) · df0cd0e0
  Yoshio Nishimoto authored Oct 31, 2025
  
  df0cd0e0
- Update additional:443 · cdf2ba62
  Yoshio Nishimoto authored Oct 31, 2025
  cdf2ba62
Oct 30, 2025
- cleanup unused module · 09fce940
  Maru Song authored Oct 30, 2025
  
  09fce940