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

569 Commits

Author SHA1 Message Date
Antoine Marie 04887bc569 minor modif 2023-12-14 10:15:07 +01:00
Pierre-Francois Loos 6e8f1bb81c linking ufG0T0pp properly 2023-12-03 22:12:41 +01:00
Antoine Marie 836e244d69 working toward ufG0F02 2023-12-03 21:07:30 +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 8a5e094278 include test in many different things... work on progress 2023-11-13 16:15:15 +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 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 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 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 76646f3c4b minor edit in qsUGW which does not work 2023-11-08 23:10:34 +01:00
Pierre-Francois Loos d04eb0950e working on qsGGW 2023-11-08 15:44:06 +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 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 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
Pierre-Francois Loos 7e08e6abbd GMP2 2023-10-26 22:24:22 +02:00
Pierre-Francois Loos 5bf12265b5 S^2 in GHF 2023-10-26 22:07:55 +02:00
Pierre-Francois Loos 9d28c496b9 print GHF 2023-10-26 21:32:34 +02:00
Pierre-Francois Loos 5b8c0d542c post-GHF methods 2023-10-26 18:00:16 +02:00
Pierre-Francois Loos e6e46c36a5 GHF under progress 2023-10-25 23:05:08 +02:00
Pierre-Francois Loos 0b892dbe31 restructuration QuAcK for restricted and unrestricted branches 2023-10-25 21:38:20 +02:00
Pierre-Francois Loos 4d8b25dfea add QP search in UG0W0 and evUGW 2023-10-25 13:19:21 +02:00
Pierre-Francois Loos 1be31c72f4 fix for real bug in AOtoMO transform for unrestricted case 2023-10-25 10:38:29 +02:00
Pierre-Francois Loos 5d0441e850 fix bug in qsUGW and evUGW 2023-10-25 00:05:17 +02:00
Pierre-Francois Loos 1084fcebea fix bug... maybe 2023-10-24 17:03:41 +02:00
Pierre-Francois Loos 95a3715a3f fix UHF 2023-10-24 14:39:02 +02:00
Pierre-Francois Loos 83e5c9b07c fix bug in UG0W0 2023-10-23 21:36:07 +02:00