Antoine Marie
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889ad27c20
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fixing nuclear energy
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2023-12-14 10:14:00 +01:00 |
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Antoine Marie
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21b1bbda5c
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fixing ufGF2
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2023-12-14 10:10:09 +01:00 |
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Antoine Marie
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a259c81fa3
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save worf unfoldGF2, still not working ...
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2023-12-13 17:36:38 +01:00 |
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6e8f1bb81c
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linking ufG0T0pp properly
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2023-12-03 22:12:41 +01:00 |
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857d36ee77
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missing file
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2023-12-03 21:40:28 +01:00 |
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dac467ede9
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Merge branch 'master' of github.com:pfloos/QuAcK
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2023-12-03 21:07:41 +01:00 |
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836e244d69
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working toward ufG0F02
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2023-12-03 21:07:30 +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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9076855abe
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OK with ufG0T0pp
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2023-11-30 21:21:05 +01:00 |
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66fa14687d
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moving screening calculation in ufG routines
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2023-11-30 09:21:21 +01:00 |
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43d3198381
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trying to spin adapt ufG0T0
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2023-11-29 22:57:50 +01:00 |
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55e23a004d
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OK with ufG0T0pp
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2023-11-29 17:21:36 +01:00 |
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d8950051e8
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working on ufG0T0pp
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2023-11-29 17:16:33 +01:00 |
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83c1e8de49
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fix bug in sort_ppRPA
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2023-11-29 16:23:49 +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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8469a6b91c
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ufG0T0pp
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2023-11-28 19:15:39 +01:00 |
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Pierre-Francois Loos
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370ddf6c16
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modified print again
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2023-11-28 14:44:26 +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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337a950172
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cleanup again in print
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2023-11-27 23:25:10 +01:00 |
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Pierre-Francois Loos
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c46ab4558b
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big cleanup for print
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2023-11-27 14:29:42 +01:00 |
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Antoine Marie
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576d1f4b1a
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print error in ufGW
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2023-11-27 13:43:18 +01:00 |
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3950
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2347614045
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Merge branch 'master' of github.com:pfloos/QuAcK
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2023-11-27 13:38:01 +01:00 |
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3950
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96bc07076f
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error in allocate and error in print ufGW
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2023-11-27 13:37:37 +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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3950
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be477eb826
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Merge branch 'master' of github.com:pfloos/QuAcK
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2023-11-27 11:06:52 +01:00 |
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Pierre-Francois Loos
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39b8b8d6f1
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ok with ufGW et al
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2023-11-27 11:06:33 +01:00 |
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3950
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e6427bdc05
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Merge branch 'master' of github.com:pfloos/QuAcK
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2023-11-27 10:49:27 +01:00 |
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Pierre-Francois Loos
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f7373f571b
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bug in print ufGW
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2023-11-27 10:49:13 +01:00 |
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Pierre-Francois Loos
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0d32c305bf
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timing in ufGW
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2023-11-27 10:17:14 +01:00 |
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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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