Commits · master · Einar Aurbakken / Dalton Project

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May 26, 2022
- added verbose argument · 551c6864
  einaur authored May 26, 2022
  
  551c6864
- added verbose argument · 809ba45c
  einaur authored May 26, 2022
  
  809ba45c
May 15, 2022
- unit fix · 9a7636ef
  einaur authored May 15, 2022
  
  9a7636ef
- unit fix · 5467a9cd
  einaur authored May 15, 2022
  
  5467a9cd
Dec 09, 2021
- fixed roundoff and conversion in distances · 8568b25a
  einaur authored Dec 09, 2021
  
  8568b25a
Sep 01, 2021
- hack for using custom basis sets · 216902be
  einaur authored Sep 01, 2021
  
  216902be
- hack for using custom basis sets · 67ea3506
  einaur authored Sep 01, 2021
  
  67ea3506
- implemented hack for custom basis in dalton and openmolcas · 52041fa4
  einaur authored Sep 01, 2021
  
  52041fa4
- unused setting · 61cdf1a3
  einaur authored Sep 01, 2021
  
  61cdf1a3
Jun 05, 2021
- A little more cleanup · a71bbef0
  Thomas Bondo Pedersen authored Jun 05, 2021
  
  a71bbef0
- A little more cleanup. · 4f3959f5
  Thomas Bondo Pedersen authored Jun 05, 2021
  
  4f3959f5
- Some more clean-up. · 458f2c95
  Thomas Bondo Pedersen authored Jun 05, 2021
  458f2c95
- Added return-code check for molcas. · af5ef302
  Thomas Bondo Pedersen authored Jun 05, 2021
  af5ef302
Jun 04, 2021
- Put constants at top of file · caf4b458
  Thomas Bondo Pedersen authored Jun 05, 2021
  
  caf4b458
- Use qcelemental for conversion angstrom->bohr · c5e65352
  Thomas Bondo Pedersen authored Jun 04, 2021
  
  c5e65352
- Integrals debugged! · e7776d35
  Thomas Bondo Pedersen authored Jun 04, 2021
  e7776d35
Jun 03, 2021
- Add angular momentum integrals + some clean-up · 54786749
  Thomas Bondo Pedersen authored Jun 03, 2021
  54786749
- Origin at (0,0,0) for quadrupole and angular momentum · 6e87f239
  Thomas Bondo Pedersen authored Jun 03, 2021
  6e87f239
Jun 01, 2021
- fixed sinp and cosp matrices · 60a7d7b5
  Einar authored Jun 01, 2021
  
  60a7d7b5
May 31, 2021
- temporary hack to enforce custom basis set for vector potential integrals · a17f4634
  Einar authored May 31, 2021
  
  a17f4634
- temporary hack to enforce custom basis set for vector potential integrals · a24773cc
  Einar authored May 31, 2021
  
  a24773cc
- transposed antisymmetric OpenMolcas matrices · 9250b894
  Einar authored May 31, 2021
  
  9250b894
May 29, 2021
- changing sign on Molcas momentum arrays. momentum is now -id/dr · 2903a8e5
  Einar authored May 29, 2021
  
  2903a8e5
May 23, 2021
- changed sign on sinp matrices · a9f402f1
  Einar authored May 24, 2021
  
  a9f402f1
May 22, 2021
- changed sign on sinp matrices · 14bfb26b
  Einar authored May 22, 2021
  
  14bfb26b
May 21, 2021
- changed units to au · 628194d5
  Einar authored May 21, 2021
  
  628194d5
- changed sign on momentum arrays · b8412e35
  Einar authored May 21, 2021
  
  b8412e35
Apr 28, 2021
- added second-order multipole arrays · e321042c
  Einar authored Apr 28, 2021
  
  e321042c
- added second-order multipole arrays · 9b4303b8
  Einar authored Apr 28, 2021
  
  9b4303b8
- added second-order multipole arrays · 3a7d994a
  Einar authored Apr 28, 2021
  
  3a7d994a
Apr 07, 2021
- added A**2 arrays · 75619d3c
  Einar authored Apr 07, 2021
  
  75619d3c
- added A**2 arrays · 01ca451e
  Einar authored Apr 07, 2021
  
  01ca451e
- added A**2 arrays · 278ffec4
  Einar authored Apr 07, 2021
  
  278ffec4
- added A**2 arrays to example script · 04d2afc2
  Einar authored Apr 07, 2021
  
  04d2afc2
Mar 29, 2021
- fix antisymmetric array bug · ca4bac3d
  Einar authored Mar 29, 2021
  
  ca4bac3d
- fix antisymmetric array bug · 4b5e9549
  Einar authored Mar 29, 2021
  
  4b5e9549
- fix antisymmetric array bug · d3d0827b
  Einar authored Mar 29, 2021
  
  d3d0827b
Mar 28, 2021
- added state energies · f991394b
  Einar authored Mar 28, 2021
  
  f991394b
- added state energies · 8675ebc0
  Einar authored Mar 28, 2021
  
  8675ebc0
- added state energies · de2895b7
  Einar authored Mar 28, 2021
  
  de2895b7