3950
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59789d873c
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commit RG0W0
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2023-11-27 10:02:33 +01:00 |
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Pierre-Francois Loos
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8a7e9ae90d
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timing in ufG0W0
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2023-11-27 09:56:32 +01:00 |
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1f8a2d2b13
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fix non-TDA print in ufGW
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2023-11-25 12:36:38 +01:00 |
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5d74b8073a
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cleaning up ufGW
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2023-11-24 15:31:29 +01:00 |
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3f12eb8188
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dgemm for GHF AOtoMO transformation
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2023-11-24 10:51:31 +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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05d11b3f26
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fix bug in AOtoMO transform for UHF
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2023-11-22 14:54:05 +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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f30c5a9cb1
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there is a bug in UG0W0
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2023-11-20 21:34:08 +01:00 |
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09a33729fe
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rename printing routines
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2023-11-20 17:42:50 +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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d42dd9471f
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Merge branch 'master' of github.com:pfloos/QuAcK
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2023-11-16 19:38:50 +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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784ccf9632
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Update README.md
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2023-11-16 17:57:05 +01:00 |
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247e887a51
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Update README.md
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2023-11-16 17:56:50 +01:00 |
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AbdAmmar
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efd001b7cf
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Merge pull request #6 from pfloos/abd
Merge pull request #5 from pfloos/master
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2023-11-16 15:53:03 +01:00 |
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AbdAmmar
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e81b78a532
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Merge pull request #5 from pfloos/master
PR
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2023-11-16 15:52:13 +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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8f6243e34e
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Merge pull request #4 from pfloos/master
PR
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2023-11-16 12:50:42 +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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11bdaf39b8
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rename print GF2
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2023-11-15 10:17:58 +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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d22ee6a560
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remove silly warning in print
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2023-11-14 22:00:23 +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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74079b2920
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do not track methods and options files
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2023-11-14 14:38:20 +01:00 |
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Pierre-Francois Loos
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aab825a4a3
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introduce default methods and options
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2023-11-14 14:37:17 +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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Pierre-Francois Loos
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0bb137ed57
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crGRPA
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2023-11-14 13:50:53 +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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ce57b4b494
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OK with tests for now
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2023-11-13 18:43:43 +01:00 |
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594805d429
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test in GT
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2023-11-13 18:36:09 +01:00 |
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976d2b0c54
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saving work: test in GW
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2023-11-13 17:39:30 +01:00 |
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