LCPQ
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quack
mirror of https://github.com/pfloos/quack
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Code Releases Activity
1,061 Commits 5 Branches 1 Tag 18 MiB
Commit Graph

1061 Commits

Author SHA1 Message Date
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 74079b2920 do not track methods and options files 2023-11-14 14:38:20 +01:00
Pierre-Francois Loos aab825a4a3 introduce default methods and options 2023-11-14 14:37:17 +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 69b76e4a77 script test 2023-11-11 21:35:55 +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 c97b609a91 keywords test 2023-11-11 10:21:49 +01:00
Pierre-Francois Loos a528f819b1 introducing test in HF routines 2023-11-11 10:21:00 +01:00
Pierre-Francois Loos ea378bf883 test 2023-11-10 18:47:51 +01:00
Pierre-Francois Loos b972344565 introducing test 2023-11-10 18:40:20 +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