LCPQ
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quack
mirror of https://github.com/pfloos/quack
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1,061 Commits 5 Branches 1 Tag 18 MiB
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1061 Commits

Author SHA1 Message Date
Pierre-Francois Loos 8469a6b91c ufG0T0pp 2023-11-28 19:15:39 +01:00
Pierre-Francois Loos 370ddf6c16 modified print again 2023-11-28 14:44:26 +01:00
Pierre-Francois Loos f89d54c59b correct big bug in HF search 2023-11-28 10:40:15 +01:00
Pierre-Francois Loos 337a950172 cleanup again in print 2023-11-27 23:25:10 +01:00
Pierre-Francois Loos c46ab4558b big cleanup for print 2023-11-27 14:29:42 +01:00
Antoine Marie 576d1f4b1a print error in ufGW 2023-11-27 13:43:18 +01:00
3950 2347614045 Merge branch 'master' of github.com:pfloos/QuAcK 2023-11-27 13:38:01 +01:00
3950 96bc07076f error in allocate and error in print ufGW 2023-11-27 13:37:37 +01:00
Pierre-Francois Loos cdb9220872 cleanup qsGW 2023-11-27 13:30:53 +01:00
3950 be477eb826 Merge branch 'master' of github.com:pfloos/QuAcK 2023-11-27 11:06:52 +01:00
Pierre-Francois Loos 39b8b8d6f1 ok with ufGW et al 2023-11-27 11:06:33 +01:00
3950 e6427bdc05 Merge branch 'master' of github.com:pfloos/QuAcK 2023-11-27 10:49:27 +01:00
Pierre-Francois Loos f7373f571b bug in print ufGW 2023-11-27 10:49:13 +01:00
Pierre-Francois Loos 0d32c305bf timing in ufGW 2023-11-27 10:17:14 +01:00
3950 59789d873c commit RG0W0 2023-11-27 10:02:33 +01:00
Pierre-Francois Loos 8a7e9ae90d timing in ufG0W0 2023-11-27 09:56:32 +01:00
Pierre-Francois Loos 1f8a2d2b13 fix non-TDA print in ufGW 2023-11-25 12:36:38 +01:00
Pierre-Francois Loos 5d74b8073a cleaning up ufGW 2023-11-24 15:31:29 +01:00
Pierre-Francois Loos 3f12eb8188 dgemm for GHF AOtoMO transformation 2023-11-24 10:51:31 +01:00
Pierre-Francois Loos a37cfb496e clean up AOtoMO transform 2023-11-22 17:02:46 +01:00
Pierre-Francois Loos fc0d471481 cleaning up AOtoMO transformation for RHF and UHF 2023-11-22 16:20:14 +01:00
Pierre-Francois Loos 05d11b3f26 fix bug in AOtoMO transform for UHF 2023-11-22 14:54:05 +01:00
Pierre-Francois Loos ebd00ae525 clean up print excitation energy 2023-11-22 10:07:23 +01:00
Pierre-Francois Loos f30c5a9cb1 there is a bug in UG0W0 2023-11-20 21:34:08 +01:00
Pierre-Francois Loos 09a33729fe rename printing routines 2023-11-20 17:42:50 +01:00
Pierre-Francois Loos 3c1553fd57 small modifs in HF 2023-11-20 14:57:45 +01:00
Pierre-Francois Loos 9388a0d290 adding S2 in qsGGW and qsUGW 2023-11-20 12:03:36 +01:00
Pierre-Francois Loos dd164400fb cleaning up collinearity test 2023-11-18 22:40:07 +01:00
Abdallah Ammar 395f1abf9a added <Si Sj> 2023-11-17 14:00:39 +01:00
Abdallah Ammar 1803f1d454 fixed bug in S^2 2023-11-17 11:58:55 +01:00
Abdallah Ammar 1e21d8ff56 fixed bug in Spin-GHF 2023-11-17 11:08:38 +01:00
Abdallah Ammar 6d485d364d fixed confl 2023-11-17 10:55:59 +01:00
Abdallah Ammar 5e93c8bcc4 v1 of test col 2023-11-17 10:54:53 +01:00
Abdallah Ammar df72721855 v0 of collinearity matrix 2023-11-17 08:48:23 +01:00
Pierre-Francois Loos d5e7be1500 fix scf convergence issues in RHF, UHF, ROHF and GHF 2023-11-17 00:26:44 +01:00
Pierre-Francois Loos 3e8b3ab6da more clean up in GHF print 2023-11-16 19:45:02 +01:00
Pierre-Francois Loos d42dd9471f Merge branch 'master' of github.com:pfloos/QuAcK 2023-11-16 19:38:50 +01:00
Pierre-Francois Loos 0aabc1a5f4 clean up S^2 GHF 2023-11-16 19:38:32 +01:00
Pierre-Francois Loos 784ccf9632
Update README.md 2023-11-16 17:57:05 +01:00
Pierre-Francois Loos 247e887a51
Update README.md 2023-11-16 17:56:50 +01:00
AbdAmmar efd001b7cf
Merge pull request #6 from pfloos/abd 
Merge pull request #5 from pfloos/master
 2023-11-16 15:53:03 +01:00
AbdAmmar e81b78a532
Merge pull request #5 from pfloos/master 
PR
 2023-11-16 15:52:13 +01:00
AbdAmmar 3f7c1f3982
Merge branch 'abd' into master 2023-11-16 15:52:06 +01:00
Pierre-Francois Loos 8a92a53e7c latest S2 version for abd 2023-11-16 13:51:43 +01:00
Pierre-Francois Loos 450672c825 saving work 2023-11-16 13:32:31 +01:00
Abdallah Ammar d168ef88f4 fixed conf 2023-11-16 13:24:24 +01:00
AbdAmmar 8f6243e34e
Merge pull request #4 from pfloos/master 
PR
 2023-11-16 12:50:42 +01:00
AbdAmmar 1c422cdb19
Merge branch 'abd' into master 2023-11-16 12:50:34 +01:00
Abdallah Ammar 4300a2481c v0 of S 2023-11-16 12:38:00 +01:00
Pierre-Francois Loos bfeb09d783 saving work 2023-11-15 22:32:45 +01:00