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3d5f60139e
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GW+C
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2024-01-17 18:40:21 +01:00 |
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39edb33dcb
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change print HOMO LUMO in UHF and G0W0
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2023-12-26 12:37:56 +01:00 |
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Pierre-Francois Loos
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1c7a98ba0e
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fix bug in PyDuck
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2023-12-14 11:16:44 +01:00 |
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04c70f18d8
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minimal changes in many files
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2023-12-03 18:47:30 +01:00 |
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19fd073ab9
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fix bug in sort_ppRPA
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2023-11-29 16:20:53 +01:00 |
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f89d54c59b
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correct big bug in HF search
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2023-11-28 10:40:15 +01:00 |
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Pierre-Francois Loos
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cdb9220872
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cleanup qsGW
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2023-11-27 13:30:53 +01:00 |
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a37cfb496e
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clean up AOtoMO transform
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2023-11-22 17:02:46 +01:00 |
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fc0d471481
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cleaning up AOtoMO transformation for RHF and UHF
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2023-11-22 16:20:14 +01:00 |
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ebd00ae525
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clean up print excitation energy
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2023-11-22 10:07:23 +01:00 |
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3c1553fd57
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small modifs in HF
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2023-11-20 14:57:45 +01:00 |
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9388a0d290
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adding S2 in qsGGW and qsUGW
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2023-11-20 12:03:36 +01:00 |
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dd164400fb
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cleaning up collinearity test
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2023-11-18 22:40:07 +01:00 |
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Abdallah Ammar
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395f1abf9a
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added <Si Sj>
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2023-11-17 14:00:39 +01:00 |
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Abdallah Ammar
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1803f1d454
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fixed bug in S^2
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2023-11-17 11:58:55 +01:00 |
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Abdallah Ammar
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1e21d8ff56
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fixed bug in Spin-GHF
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2023-11-17 11:08:38 +01:00 |
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Abdallah Ammar
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6d485d364d
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fixed confl
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2023-11-17 10:55:59 +01:00 |
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Abdallah Ammar
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5e93c8bcc4
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v1 of test col
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2023-11-17 10:54:53 +01:00 |
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Abdallah Ammar
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df72721855
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v0 of collinearity matrix
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2023-11-17 08:48:23 +01:00 |
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d5e7be1500
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fix scf convergence issues in RHF, UHF, ROHF and GHF
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2023-11-17 00:26:44 +01:00 |
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3e8b3ab6da
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more clean up in GHF print
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2023-11-16 19:45:02 +01:00 |
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0aabc1a5f4
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clean up S^2 GHF
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2023-11-16 19:38:32 +01:00 |
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AbdAmmar
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3f7c1f3982
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Merge branch 'abd' into master
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2023-11-16 15:52:06 +01:00 |
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Pierre-Francois Loos
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8a92a53e7c
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latest S2 version for abd
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2023-11-16 13:51:43 +01:00 |
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Pierre-Francois Loos
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450672c825
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saving work
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2023-11-16 13:32:31 +01:00 |
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Abdallah Ammar
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d168ef88f4
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fixed conf
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2023-11-16 13:24:24 +01:00 |
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AbdAmmar
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1c422cdb19
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Merge branch 'abd' into master
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2023-11-16 12:50:34 +01:00 |
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Abdallah Ammar
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4300a2481c
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v0 of S
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2023-11-16 12:38:00 +01:00 |
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bfeb09d783
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saving work
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2023-11-15 22:32:45 +01:00 |
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7a7f3888a2
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S components for UHF
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2023-11-15 21:58:32 +01:00 |
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bf1eeb0b8e
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still working on GHF
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2023-11-15 18:00:04 +01:00 |
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5ccb8ebdc5
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trying to fix collinearity test
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2023-11-15 00:52:12 +01:00 |
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Pierre-Francois Loos
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5ebe76056d
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working on collinearity test
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2023-11-14 16:57:47 +01:00 |
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Pierre-Francois Loos
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ff8557b684
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modify print in test
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2023-11-14 14:31:27 +01:00 |
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3318daf241
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plenty of CC for GHF reference
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2023-11-13 22:15:00 +01:00 |
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Abdallah Ammar
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8ba6e368fa
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added Sz, Sz^2 and S^2 for GHF
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2023-11-13 09:13:58 +01:00 |
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ae21a778c1
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add more test in HF
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2023-11-12 23:02:20 +01:00 |
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436231df11
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introduce test in MP and RPA
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2023-11-11 23:00:00 +01:00 |
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e212bd8666
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dump test routine
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2023-11-11 12:02:30 +01:00 |
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a528f819b1
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introducing test in HF routines
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2023-11-11 10:21:00 +01:00 |
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821265a7aa
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rename AOtoMO and MOtoAO
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2023-11-10 17:22:51 +01:00 |
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ddb2ccfb54
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fix ROHF
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2023-11-09 23:23:00 +01:00 |
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2328204e92
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cleanup prints
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2023-11-09 17:04:15 +01:00 |
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94cc75309e
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AO <-> MO modifs
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2023-11-08 22:58:55 +01:00 |
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9aa5891f60
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modifs HF prints
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2023-11-08 10:48:54 +01:00 |
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Pierre-Francois Loos
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9fcd61c62e
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exp rot in UHF search as well
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2023-11-07 16:47:34 +01:00 |
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Pierre-Francois Loos
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b794290c96
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fix bug in GHF search
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2023-11-07 16:11:01 +01:00 |
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Pierre-Francois Loos
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66f6890082
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routines for exponential of matrices
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2023-11-07 10:25:52 +01:00 |
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Pierre-Francois Loos
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8554099673
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add ENuc in print of HF search
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2023-11-06 11:57:09 +01:00 |
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849bb698f1
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ok for now with search
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2023-11-04 16:59:54 +01:00 |
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