LCPQ
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quack
mirror of https://github.com/pfloos/quack
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934 Commits

Author SHA1 Message Date
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 0aabc1a5f4 clean up S^2 GHF 2023-11-16 19:38:32 +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 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
Pierre-Francois Loos 7a7f3888a2 S components for UHF 2023-11-15 21:58:32 +01:00
Pierre-Francois Loos bf1eeb0b8e still working on GHF 2023-11-15 18:00:04 +01:00
Pierre-Francois Loos 11bdaf39b8 rename print GF2 2023-11-15 10:17:58 +01:00
Pierre-Francois Loos 5ccb8ebdc5 trying to fix collinearity test 2023-11-15 00:52:12 +01:00
Pierre-Francois Loos d22ee6a560 remove silly warning in print 2023-11-14 22:00:23 +01:00
Pierre-Francois Loos 5ebe76056d working on collinearity test 2023-11-14 16:57:47 +01:00
Pierre-Francois Loos ff8557b684 modify print in test 2023-11-14 14:31:27 +01:00
Pierre-Francois Loos 0bb137ed57 crGRPA 2023-11-14 13:50:53 +01:00
Pierre-Francois Loos 3318daf241 plenty of CC for GHF reference 2023-11-13 22:15:00 +01:00
Pierre-Francois Loos ce57b4b494 OK with tests for now 2023-11-13 18:43:43 +01:00
Pierre-Francois Loos 594805d429 test in GT 2023-11-13 18:36:09 +01:00
Pierre-Francois Loos 976d2b0c54 saving work: test in GW 2023-11-13 17:39:30 +01:00
Pierre-Francois Loos 8a5e094278 include test in many different things... work on progress 2023-11-13 16:15:15 +01:00
Abdallah Ammar 8ba6e368fa added Sz, Sz^2 and S^2 for GHF 2023-11-13 09:13:58 +01:00
Pierre-Francois Loos ae21a778c1 add more test in HF 2023-11-12 23:02:20 +01:00
Pierre-Francois Loos 09992dba9d full string print in test 2023-11-12 22:42:09 +01:00
Pierre-Francois Loos 78cb8f30b4 new molecules 2023-11-11 23:03:11 +01:00
Pierre-Francois Loos 436231df11 introduce test in MP and RPA 2023-11-11 23:00:00 +01:00
Pierre-Francois Loos ef528e6a3c rename RMP routines and fix bug 2023-11-11 21:43:35 +01:00
Pierre-Francois Loos 38998f07fb working on test 2023-11-11 16:16:57 +01:00
Pierre-Francois Loos e67faaf935 dump values 2023-11-11 12:03:09 +01:00
Pierre-Francois Loos e212bd8666 dump test routine 2023-11-11 12:02:30 +01:00
Pierre-Francois Loos a528f819b1 introducing test in HF routines 2023-11-11 10:21:00 +01:00
Pierre-Francois Loos 821265a7aa rename AOtoMO and MOtoAO 2023-11-10 17:22:51 +01:00
Pierre-Francois Loos 717138f363 starting cleaning up the unrestricted branch 2023-11-10 14:37:49 +01:00
Pierre-Francois Loos ddb2ccfb54 fix ROHF 2023-11-09 23:23:00 +01:00
Pierre-Francois Loos de2ace91fc bit of cleanup in qsUGW but still bug 2023-11-09 22:24:57 +01:00
Pierre-Francois Loos 77a54456e9 fix dipole bug in qsGW 2023-11-09 17:38:30 +01:00
Pierre-Francois Loos 193b99a856 more cleanup prints 2023-11-09 17:22:01 +01:00
Pierre-Francois Loos 2328204e92 cleanup prints 2023-11-09 17:04:15 +01:00
Pierre-Francois Loos 068d88aa06 modifs print qsGW 2023-11-09 09:37:21 +01:00
Pierre-Francois Loos 60b214a560 rename GW routines 2023-11-09 09:03:56 +01:00
Pierre-Francois Loos 76646f3c4b minor edit in qsUGW which does not work 2023-11-08 23:10:34 +01:00
Pierre-Francois Loos 39d58d9eb5 AO <-> MO modifs 2023-11-08 22:59:13 +01:00
Pierre-Francois Loos 94cc75309e AO <-> MO modifs 2023-11-08 22:58:55 +01:00
Pierre-Francois Loos 67f8fcd0da print qsGGW 2023-11-08 21:24:56 +01:00
Pierre-Francois Loos d04eb0950e working on qsGGW 2023-11-08 15:44:06 +01:00
Pierre-Francois Loos 8fd6f6361e adding qsGGW 2023-11-08 10:49:26 +01:00
Pierre-Francois Loos 9aa5891f60 modifs HF prints 2023-11-08 10:48:54 +01:00
Pierre-Francois Loos 9fcd61c62e exp rot in UHF search as well 2023-11-07 16:47:34 +01:00
Pierre-Francois Loos b794290c96 fix bug in GHF search 2023-11-07 16:11:01 +01:00
Pierre-Francois Loos 66f6890082 routines for exponential of matrices 2023-11-07 10:25:52 +01:00
Pierre-Francois Loos 8554099673 add ENuc in print of HF search 2023-11-06 11:57:09 +01:00
Pierre-Francois Loos 2b5a08fd87 fix ufG0W0 2023-11-06 11:07:20 +01:00
Pierre-Francois Loos 849bb698f1 ok for now with search 2023-11-04 16:59:54 +01:00
Pierre-Francois Loos 925dc64bc8 RHF, UHF, and GHF search seem to work 2023-11-04 15:43:01 +01:00
Pierre-Francois Loos 7847710059 GHF search 2023-11-04 15:17:39 +01:00
Pierre-Francois Loos 67abf13740 RHF earch seems to work 2023-11-04 12:02:38 +01:00
Pierre-Francois Loos 3b958f5610 HF solution search 2023-11-03 19:48:12 +01:00
Pierre-Francois Loos 17ce993aa2 RHF search 2023-11-03 15:56:18 +01:00
Pierre-Francois Loos 1c41994006 scaling down the eigenvalues in stability analysis 2023-11-03 14:17:30 +01:00
Pierre-Francois Loos 450730a5af add missing file 2023-11-03 14:10:41 +01:00
Pierre-Francois Loos 7d9e68287c cleanup a bit for SRGGW 2023-11-02 16:57:45 +01:00
Pierre-Francois Loos ffe8065339 fix GM correlation energy in SRG 2023-11-02 16:53:07 +01:00
Pierre-Francois Loos 4c9841c5cd evGGF2 and evGGW 2023-10-27 13:56:53 +02:00
Pierre-Francois Loos a60aa8d8ee GMP3 and GG0F2 2023-10-27 13:35:10 +02:00
Pierre-Francois Loos c7093e0c2c BSE@GHF 2023-10-26 23:28:53 +02:00