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mirror of https://github.com/pfloos/quack synced 2024-12-29 15:45:53 +01:00
Commit Graph

310 Commits

Author SHA1 Message Date
0dfa3b0071 clean up in RPA 2023-07-31 16:01:12 +02:00
29f3312cfc remove useless routines 2023-07-31 14:47:09 +02:00
e449be4d18 unrestricted GTpp methods 2023-07-30 22:21:23 +02:00
2d61eaa29f clean up UGW 2023-07-30 22:01:44 +02:00
6c4c526995 cleanup QuAcK main module 2023-07-29 09:24:55 +02:00
68e6f02ae2 clean print excitations 2023-07-28 14:35:14 +02:00
6b56acf66b updating Z in QP roots 2023-07-27 21:23:40 +02:00
4fec6e88f5 clean up GTpp 2023-07-27 19:17:20 +02:00
044058ac66 root search for GTeh 2023-07-27 16:43:15 +02:00
0a212628c3 fix memory leaks in ppBSE 2023-07-27 10:11:35 +02:00
91c6e7db40 ppBSE2@GF2 2023-07-25 10:46:56 +02:00
bd6fdf87f1 remove ERI_AO in GW GT 2023-07-23 23:10:57 +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
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
3a18f3e28a rename UAC routines 2023-07-22 19:41:45 +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
34fb993302 clean up GTeh 2023-07-21 20:38:49 +02:00
5660146de5 clean up GW and GT 2023-07-21 12:30:29 +02:00
3103f786d6 fix bug 2023-07-20 16:03:09 +02:00
0b72047ab3 phLR in GTeh 2023-07-18 22:17:42 +02:00
7b06e8ea50 fix bug in dSigmaC 2023-07-18 15:07:07 +02:00
092a3f5e6d OK with LR in RPA routines 2023-07-18 11:53:38 +02:00
266be65f2e OK for ppLR 2023-07-18 09:59:25 +02:00
65ddd8df20 remove MO.dat 2023-07-18 09:20:07 +02:00
af6a2038d6 fix bug in MP module 2023-07-17 14:24:49 +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
d207fb5173 renaming LR routines and fix bug in Z GW 2023-07-12 13:34:10 +02:00
6e93f1f6bb add dynamic BSE2@GW 2023-07-10 14:50:16 +02:00
6d4199f989 add optimization in GF 2023-07-10 13:53:39 +02:00
06df6109fa add optimization in GT 2023-07-10 11:53:42 +02:00
d93fbcb591 add optimization in BSE@GW 2023-07-10 11:36:45 +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
af5d4f4226 fixing antoine 2023-07-02 16:21:14 +02:00
Antoine Marie
545b5fb5e2 trying to fix diverging version 2023-06-30 16:47:26 +02:00
a8a8218798 ok with ehGT 2023-06-29 20:46:47 +02:00
f5d6971e1f experimental files 2023-06-29 18:54:00 +02:00
f998fb3a13 remove self-screening correction 2023-04-12 22:29:10 +02:00
Antoine Marie
78cefb5759 fix conflicts 2023-03-14 14:15:00 +01:00
Antoine Marie
1b0eaf2fba add SRG in input 2023-03-14 14:13:33 +01:00
a1b4abf10a fix bug in BSE2@GW 2023-03-13 10:10:40 +01:00
c130e3a352 fix bug in CCGW 2022-12-06 09:15:32 +01:00
bdbd201d6c remove MP2F12 2022-12-01 09:42:23 +01:00
196e4c917a introduce SRG regularizer in GF, GW, and GT and add option for reg MP2 2022-11-30 17:18:51 +01:00
733e2794ec BeO 2022-11-29 16:01:02 +01:00