LCPQ
/
quack
mirror of https://github.com/pfloos/quack
4
1
Fork 0
Code Releases Activity
1,061 Commits 5 Branches 1 Tag 18 MiB
Commit Graph

569 Commits

Author SHA1 Message Date
Pierre-Francois Loos be16946f90 eta is internal parameter in plots 2023-10-04 08:41:54 +02:00
Pierre-Francois Loos 665f494dd5 fix QP graph everywhere 2023-10-02 21:45:02 +02:00
Pierre-Francois Loos cf3b2cba58 fix QP graph in GW 2023-10-02 21:37:25 +02:00
Pierre-Francois Loos 76db32142b more clean up 2023-09-07 22:28:47 +02:00
Pierre-Francois Loos a3bff66372 change update of GF2 denominator 2023-09-07 15:37:19 +02:00
Pierre-Francois Loos c8c95ff439 modify lin vs qp solutions 2023-09-07 14:01:58 +02:00
Pierre-Francois Loos 4e057b71f5 print ROHF 2023-09-06 12:22:53 +02:00
Pierre-Francois Loos 00049621ff fix bug in ROHF 2023-09-06 09:50:29 +02:00
Pierre-Francois Loos 99cbd0e95d ROHF not yet debugged 2023-09-05 17:23:40 +02:00
Pierre-Francois Loos c046bc277c more clean up in QP root search 2023-08-24 12:14:07 +02:00
Pierre-Francois Loos 7b30127e21 fix plot mistake 2023-08-24 11:57:19 +02:00
Pierre-Francois Loos e19e870805 fix root search in GTpp and plot routine 2023-08-24 11:46:45 +02:00
Pierre-Francois Loos 7efca56054 plotting routines 2023-08-24 00:02:23 +02:00
Pierre-Francois Loos b96f11ad2d fix bug in sc eh T-matrix modules 2023-08-23 16:04:00 +02:00
Pierre-Francois Loos f631f1711b modify print in GTeh 2023-08-22 22:30:11 +02:00
Pierre-Francois Loos 9e65d4a090 cleaning prints and fix bug in regularization 2023-08-01 21:32:57 +02:00
Pierre-Francois Loos 0dfa3b0071 clean up in RPA 2023-07-31 16:01:12 +02:00
Pierre-Francois Loos 29f3312cfc remove useless routines 2023-07-31 14:47:09 +02:00
Pierre-Francois Loos e449be4d18 unrestricted GTpp methods 2023-07-30 22:21:23 +02:00
Pierre-Francois Loos 2d61eaa29f clean up UGW 2023-07-30 22:01:44 +02:00
Pierre-Francois Loos 6c4c526995 cleanup QuAcK main module 2023-07-29 09:24:55 +02:00
Pierre-Francois Loos 68e6f02ae2 clean print excitations 2023-07-28 14:35:14 +02:00
Pierre-Francois Loos 6b56acf66b updating Z in QP roots 2023-07-27 21:23:40 +02:00
Pierre-Francois Loos 4fec6e88f5 clean up GTpp 2023-07-27 19:17:20 +02:00
Pierre-Francois Loos ee0cb0fd6a fix root search 2023-07-27 17:43:18 +02:00
Pierre-Francois Loos 044058ac66 root search for GTeh 2023-07-27 16:43:15 +02:00
Pierre-Francois Loos 0a212628c3 fix memory leaks in ppBSE 2023-07-27 10:11:35 +02:00
Pierre-Francois Loos 91c6e7db40 ppBSE2@GF2 2023-07-25 10:46:56 +02:00
Pierre-Francois Loos bd6fdf87f1 remove ERI_AO in GW GT 2023-07-23 23:10:57 +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 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 3a18f3e28a rename UAC routines 2023-07-22 19:41:45 +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 34fb993302 clean up GTeh 2023-07-21 20:38:49 +02:00
Pierre-Francois Loos 5660146de5 clean up GW and GT 2023-07-21 12:30:29 +02:00
Pierre-Francois Loos 1d9725546d fix bug in ppBSE 2023-07-21 12:00:08 +02:00
Pierre-Francois Loos d11bebafe1 fix bug in non-TDA dBSE@GW 2023-07-21 11:28:12 +02:00
Pierre-Francois Loos 6cc9802d00 include B term in phBSE2@GW 2023-07-21 11:18:00 +02:00
Pierre-Francois Loos d7e059c330 remove useless routines in dBSE@GW 2023-07-21 10:47:36 +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 3103f786d6 fix bug 2023-07-20 16:03:09 +02:00
Pierre-Francois Loos 0b72047ab3 phLR in GTeh 2023-07-18 22:17:42 +02:00
Pierre-Francois Loos 7b06e8ea50 fix bug in dSigmaC 2023-07-18 15:07:07 +02:00
Pierre-Francois Loos 092a3f5e6d OK with LR in RPA routines 2023-07-18 11:53:38 +02:00
Pierre-Francois Loos 266be65f2e OK for ppLR 2023-07-18 09:59:25 +02:00
Pierre-Francois Loos 65ddd8df20 remove MO.dat 2023-07-18 09:20:07 +02:00
Pierre-Francois Loos af6a2038d6 fix bug in MP module 2023-07-17 14:24:49 +02:00
Pierre-Francois Loos 2c7653b7bc add HF module 2023-07-17 13:35:24 +02:00
Pierre-Francois Loos ae540679cd more renaming 2023-07-12 23:16:37 +02:00
Pierre-Francois Loos d207fb5173 renaming LR routines and fix bug in Z GW 2023-07-12 13:34:10 +02:00
EnzoMonino 6e93f1f6bb add dynamic BSE2@GW 2023-07-10 14:50:16 +02:00
EnzoMonino 6d4199f989 add optimization in GF 2023-07-10 13:53:39 +02:00
EnzoMonino 06df6109fa add optimization in GT 2023-07-10 11:53:42 +02:00
EnzoMonino d93fbcb591 add optimization in BSE@GW 2023-07-10 11:36:45 +02:00
Pierre-Francois Loos 490dd13c0d remove SOSEX 2023-07-04 10:37:54 +02:00
Pierre-Francois Loos 812721e5d9 rename GTpp routines 2023-07-04 10:32:47 +02:00
Pierre-Francois Loos 2fc348ebe4 qsGTeh 2023-07-04 09:27:35 +02:00
Pierre-Francois Loos b701886e5c fix 2 bugs en GTeh 2023-07-04 08:29:16 +02:00
Pierre-Francois Loos 1110cd6319 evGTeh 2023-07-03 23:15:07 +02:00
Pierre-Francois Loos 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
Pierre-Francois Loos a8a8218798 ok with ehGT 2023-06-29 20:46:47 +02:00
Pierre-Francois Loos f5d6971e1f experimental files 2023-06-29 18:54:00 +02:00
Pierre-Francois Loos 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
Pierre-Francois Loos a1b4abf10a fix bug in BSE2@GW 2023-03-13 10:10:40 +01:00
Pierre-Francois Loos c130e3a352 fix bug in CCGW 2022-12-06 09:15:32 +01:00
Pierre-Francois Loos bdbd201d6c remove MP2F12 2022-12-01 09:42:23 +01:00
Pierre-Francois Loos 196e4c917a introduce SRG regularizer in GF, GW, and GT and add option for reg MP2 2022-11-30 17:18:51 +01:00
Pierre-Francois Loos 597c4a9885 getting rid of G0W and GW0 2022-11-30 16:41:43 +01:00
Pierre-Francois Loos 733e2794ec BeO 2022-11-29 16:01:02 +01:00
Pierre-Francois Loos 0b56f97398 update DIIS in HF and qsGW 2022-11-29 14:47:51 +01:00
Pierre-Francois Loos 76a3b9cfff SRG qsGW 2022-11-29 12:11:09 +01:00
Pierre-Francois Loos 2a46cc4617 remove old methods and options 2022-11-29 09:54:18 +01:00
Pierre-Francois Loos d2082f55f8 implementation of BSE2@GW 2022-11-28 15:05:29 +01:00
Pierre-Francois Loos 5a561e0ed9 update eDFT module 2022-11-28 10:52:06 +01:00
Pierre-Francois Loos 68d95544ae clean up QuAcK 2022-11-08 15:38:46 +01:00
Pierre-Francois Loos b5499435ae numgrid install problem 2022-10-20 16:20:59 +02:00
Pierre-Francois Loos 37030fe797 CCGW 2022-10-13 21:20:37 +02:00
Pierre-Francois Loos f9497363b2 CCGW 2022-09-29 16:01:02 +02:00
Pierre-Francois Loos 96621bd038 adding routines for MBPT vs CC 2022-09-28 16:09:09 +02:00
Pierre-Francois Loos 69bab74d81 EE-EOM-CCD 2022-09-27 16:43:24 +02:00
Pierre-Francois Loos 1f2f6634bb DIP- and DEA-EOM-CCD 2022-09-27 14:07:31 +02:00
Pierre-Francois Loos 68008e5738 working on ppBSE@GT 2022-09-09 21:48:50 +02:00
Pierre-Francois Loos 13ed518704 correct a few bugs in ppBSE 2022-08-17 16:53:59 +02:00
Pierre-Francois Loos 3acc640eee excitation vectors for ppRPA and ppBSE 2022-08-17 15:52:13 +02:00
Pierre-Francois Loos 68672a74b9 adding option for ppBSE 2022-08-17 14:38:00 +02:00
Pierre-Francois Loos 93564f350d ppBSE@G0W0 2022-08-17 14:32:14 +02:00
Pierre-Francois Loos 715c97a1e3 guess read implementation 2022-08-16 15:59:15 +02:00
Pierre-Francois Loos 20264ca56c fix bug in iterative dynamic correction 2022-08-15 09:49:57 +02:00
EnzoMonino f8880b24e1 qsUGT still not working 2022-02-25 11:33:13 +01:00
EnzoMonino 9f2bb3ba7d qsUGT 2022-02-25 09:40:39 +01:00
EnzoMonino cb0054c441 changed cutoff in ufG0W0 2022-02-18 16:29:17 +01:00
EnzoMonino 31e9911797 evUGT not working yet 2022-02-16 22:24:43 +01:00
EnzoMonino a878fc6e3b UG0T0 2022-02-16 21:27:35 +01:00