4
1
mirror of https://github.com/pfloos/quack synced 2024-12-23 04:43:53 +01:00
Commit Graph

257 Commits

Author SHA1 Message Date
f631f1711b modify print in GTeh 2023-08-22 22:30:11 +02:00
9e65d4a090 cleaning prints and fix bug in regularization 2023-08-01 21:32:57 +02:00
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
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
ee0cb0fd6a fix root search 2023-07-27 17:43:18 +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
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
1d9725546d fix bug in ppBSE 2023-07-21 12:00:08 +02:00
d11bebafe1 fix bug in non-TDA dBSE@GW 2023-07-21 11:28:12 +02:00
6cc9802d00 include B term in phBSE2@GW 2023-07-21 11:18:00 +02:00
d7e059c330 remove useless routines in dBSE@GW 2023-07-21 10:47:36 +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
3103f786d6 fix bug 2023-07-20 16:03:09 +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
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
06df6109fa add optimization in GT 2023-07-10 11:53:42 +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
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
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
196e4c917a introduce SRG regularizer in GF, GW, and GT and add option for reg MP2 2022-11-30 17:18:51 +01:00
597c4a9885 getting rid of G0W and GW0 2022-11-30 16:41:43 +01:00
733e2794ec BeO 2022-11-29 16:01:02 +01:00
0b56f97398 update DIIS in HF and qsGW 2022-11-29 14:47:51 +01:00
76a3b9cfff SRG qsGW 2022-11-29 12:11:09 +01:00
2a46cc4617 remove old methods and options 2022-11-29 09:54:18 +01:00
d2082f55f8 implementation of BSE2@GW 2022-11-28 15:05:29 +01:00
5a561e0ed9 update eDFT module 2022-11-28 10:52:06 +01:00
b5499435ae numgrid install problem 2022-10-20 16:20:59 +02:00