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

331 Commits

Author SHA1 Message Date
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 f89d54c59b correct big bug in HF search 2023-11-28 10:40:15 +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 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 8a5e094278 include test in many different things... work on progress 2023-11-13 16:15:15 +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 38998f07fb working on test 2023-11-11 16:16:57 +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 ddb2ccfb54 fix ROHF 2023-11-09 23:23:00 +01:00
Pierre-Francois Loos 77a54456e9 fix dipole bug in qsGW 2023-11-09 17:38:30 +01:00
Pierre-Francois Loos 94cc75309e AO <-> MO modifs 2023-11-08 22:58:55 +01:00
Pierre-Francois Loos d04eb0950e working on qsGGW 2023-11-08 15:44:06 +01:00
Pierre-Francois Loos 7847710059 GHF search 2023-11-04 15:17:39 +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 a60aa8d8ee GMP3 and GG0F2 2023-10-27 13:35:10 +02:00
Pierre-Francois Loos 7e08e6abbd GMP2 2023-10-26 22:24:22 +02:00
Pierre-Francois Loos 16f7366e36 cleaning GHF code 2023-10-26 19:27:30 +02:00
Pierre-Francois Loos 5b8c0d542c post-GHF methods 2023-10-26 18:00:16 +02:00
Pierre-Francois Loos 7578468081 first draft of GHF code 2023-10-26 14:01:15 +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 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 99cbd0e95d ROHF not yet debugged 2023-09-05 17:23:40 +02:00
Pierre-Francois Loos 9e65d4a090 cleaning prints and fix bug in regularization 2023-08-01 21:32:57 +02:00
Pierre-Francois Loos e409b30699 fix printing bug 2023-07-30 22:14:28 +02:00
Pierre-Francois Loos 76230b7990 cleanup read_methods 2023-07-29 09:28:22 +02:00
Pierre-Francois Loos 6c4c526995 cleanup QuAcK main module 2023-07-29 09:24:55 +02:00
Pierre-Francois Loos 53ac297aa0 rename n_diis in max_diis in read_options 2023-07-23 22:05:38 +02:00
Pierre-Francois Loos 4de7d1882d fix bug in HF diis 2023-07-23 22:03:42 +02:00
Pierre-Francois Loos eb59072a2c cleanup 2023-07-23 18:03:15 +02:00
Pierre-Francois Loos f515261c88 GT and GW modules 2023-07-23 17:41:44 +02:00
Pierre-Francois Loos aa1d3c90bc module GF 2023-07-23 11:58:18 +02:00
Pierre-Francois Loos ed08450661 RPA module 2023-07-23 11:16:42 +02:00
Pierre-Francois Loos d91f343713 fix bug in CI module 2023-07-23 10:40:39 +02:00
Pierre-Francois Loos f5f34d9668 CI module 2023-07-23 10:29:24 +02:00
Pierre-Francois Loos 75f4839725 create CC module 2023-07-22 22:19:46 +02:00
Pierre-Francois Loos b5ccfb734a remove Vxc and SigX and rename routines in UGT 2023-07-22 21:40:19 +02:00
Pierre-Francois Loos 09e04f3f53 bug in qsGW 2023-07-22 11:49:06 +02:00
Pierre-Francois Loos b010c872fc remove COHSEX completely 2023-07-21 22:54:53 +02:00
Pierre-Francois Loos d8678bfe4f fix bug in dBSE@GW 2023-07-21 10:45:10 +02:00
Pierre-Francois Loos 46ab457dc2 remove evDyn and cleanup dBSE@GW 2023-07-21 10:21:54 +02:00
Pierre-Francois Loos 11794c6625 ok with linear response 2023-07-20 12:37:54 +02:00