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mirror of https://github.com/pfloos/quack synced 2024-12-23 21:04:00 +01:00
Commit Graph

313 Commits

Author SHA1 Message Date
7847710059 GHF search 2023-11-04 15:17:39 +01:00
3b958f5610 HF solution search 2023-11-03 19:48:12 +01:00
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
7e08e6abbd GMP2 2023-10-26 22:24:22 +02:00
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
e6e46c36a5 GHF under progress 2023-10-25 23:05:08 +02:00
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
99cbd0e95d ROHF not yet debugged 2023-09-05 17:23:40 +02:00
9e65d4a090 cleaning prints and fix bug in regularization 2023-08-01 21:32:57 +02:00
e409b30699 fix printing bug 2023-07-30 22:14:28 +02:00
76230b7990 cleanup read_methods 2023-07-29 09:28:22 +02:00
6c4c526995 cleanup QuAcK main module 2023-07-29 09:24:55 +02:00
53ac297aa0 rename n_diis in max_diis in read_options 2023-07-23 22:05:38 +02:00
4de7d1882d fix bug in HF diis 2023-07-23 22:03:42 +02:00
eb59072a2c cleanup 2023-07-23 18:03:15 +02:00
f515261c88 GT and GW modules 2023-07-23 17:41:44 +02:00
aa1d3c90bc module GF 2023-07-23 11:58:18 +02:00
ed08450661 RPA module 2023-07-23 11:16:42 +02:00
d91f343713 fix bug in CI module 2023-07-23 10:40:39 +02:00
f5f34d9668 CI module 2023-07-23 10:29:24 +02:00
75f4839725 create CC module 2023-07-22 22:19:46 +02:00
b5ccfb734a remove Vxc and SigX and rename routines in UGT 2023-07-22 21:40:19 +02:00
09e04f3f53 bug in qsGW 2023-07-22 11:49:06 +02:00
b010c872fc remove COHSEX completely 2023-07-21 22:54:53 +02:00
d8678bfe4f fix bug in dBSE@GW 2023-07-21 10:45:10 +02:00
46ab457dc2 remove evDyn and cleanup dBSE@GW 2023-07-21 10:21:54 +02:00
11794c6625 ok with linear response 2023-07-20 12:37:54 +02:00
ac0b9336df clean up LR in GW mess 2023-07-19 11:03:55 +02:00
1b839647e3 remove COHSEX and modify phLR in GW routines 2023-07-18 15:00:16 +02:00
a2c38aa03b remove COHSEX and modify phLR in GW routines 2023-07-18 14:59:18 +02:00
092a3f5e6d OK with LR in RPA routines 2023-07-18 11:53:38 +02:00
af6a2038d6 fix bug in MP module 2023-07-17 14:24:49 +02:00
95807231fe add MP module 2023-07-17 14:21:39 +02:00
db1733088a renaming in HF and MP variables 2023-07-17 13:51:52 +02:00
2c7653b7bc add HF module 2023-07-17 13:35:24 +02:00
ae540679cd more renaming 2023-07-12 23:16:37 +02:00
75415d2427 remove ADC 2023-07-12 22:12:28 +02:00
d207fb5173 renaming LR routines and fix bug in Z GW 2023-07-12 13:34:10 +02:00
490dd13c0d remove SOSEX 2023-07-04 10:37:54 +02:00
812721e5d9 rename GTpp routines 2023-07-04 10:32:47 +02:00
2fc348ebe4 qsGTeh 2023-07-04 09:27:35 +02:00
b701886e5c fix 2 bugs en GTeh 2023-07-04 08:29:16 +02:00
1110cd6319 evGTeh 2023-07-03 23:15:07 +02:00
989e0b9bd8 remove qcaml for pyscf 2023-07-03 14:33:48 +02:00
Antoine Marie
545b5fb5e2 trying to fix diverging version 2023-06-30 16:47:26 +02:00