LCPQ
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quack
mirror of https://github.com/pfloos/quack
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569 Commits

Author SHA1 Message Date
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
Pierre-Francois Loos 0b4abc2d91 fix merge 2022-02-15 20:15:21 +01:00
Pierre-Francois Loos 1dea272863 commit before enzo pull 2022-02-15 20:14:01 +01:00
EnzoMonino ab27723b51 UG0T0 2022-02-15 14:08:11 +01:00
EnzoMonino 86f501cb78 ppURPA 2022-02-15 13:51:18 +01:00
EnzoMonino d4c50fa39e print_UG0T0.f90 2022-02-08 13:45:13 +01:00
Pierre-Francois Loos 15a04fd253 merge with Clotilde 2022-02-07 10:48:46 +01:00
Pierre-Francois Loos 036c8bda26 merge with Clotilde 2022-02-07 10:48:22 +01:00
EnzoMonino 60e12c091a Merge branch 'master' of https://github.com/pfloos/QuAcK 2022-02-07 10:47:03 +01:00
EnzoMonino 2325131fb0 UG0T0 2022-02-07 10:46:43 +01:00
Clotilde Marut 82fd7c5fb4 merge with T2 2022-02-07 10:45:18 +01:00
Clotilde Marut 5b436558ed CC-B88 kappa in DD and many other things 2022-02-07 10:40:50 +01:00
Pierre-Francois Loos 21c1ceb975 fix ACFDT for Tmatrix 2022-02-03 10:05:58 +01:00
Pierre-Francois Loos 03f41ef20c level shift and proper guess 2022-02-02 15:06:51 +01:00
Pierre-Francois Loos a1e81ab7e5 clean BSE2 2022-02-01 11:42:31 +01:00
Pierre-Francois Loos eca248d34d remove print 2022-01-31 13:41:07 +01:00
Pierre-Francois Loos f7718c8ab1 clean linear response and static BSE2 kernel 2022-01-31 13:19:42 +01:00
EnzoMonino 0924ce1b3d clean ppURPA 2022-01-29 11:47:35 +01:00
Pierre-Francois Loos df5345e570 spinorbital BSE@G0T0 2022-01-26 13:05:16 +01:00
Pierre-Francois Loos 0f7cde9766 fix bug in eDFT rcond not initialized 2022-01-24 10:29:27 +01:00
Pierre-Francois Loos 0196fc3a4e fix bug in UHF 2022-01-17 15:12:45 +01:00
Pierre-Francois Loos 16431bcd33 ufG0W0 2022-01-17 08:02:11 +01:00
Pierre-Francois Loos 96e4f15aeb B part of dBSE@GT 2022-01-12 09:17:39 +01:00
Pierre-Francois Loos fc0f9bb5f0 dynamic BSE@GT 2022-01-11 15:23:43 +01:00
Pierre-Francois Loos 695b407335 OK with BSE@GT 2022-01-09 23:12:21 +01:00
Pierre-Francois Loos d790d95c4d fix bugs in print in UKS 2022-01-08 13:59:45 +01:00
Pierre-Francois Loos 41d160d1d6 fix sign in GM@GT 2022-01-07 15:14:00 +01:00
Pierre-Francois Loos 909777c458 rename routine in HF 2022-01-07 09:56:30 +01:00
Pierre-Francois Loos 0cdf014817 fix bug GM@GT 2022-01-07 09:37:11 +01:00
Pierre-Francois Loos 16066f96d8 rename routines in eDFT 2022-01-07 09:13:38 +01:00
Pierre-Francois Loos c21864c34c regularized self-energy in qsGW and evGW 2022-01-06 22:02:10 +01:00
Pierre-Francois Loos 3d4ef5bece fix bug in GF 2022-01-06 21:41:12 +01:00
Pierre-Francois Loos e1f67c94d4 GM in GT 2022-01-06 13:48:15 +01:00
Clotilde Marut 3c39e0aa3a fix conflicts 2022-01-06 11:20:49 +01:00
Pierre-Francois Loos 94a4a2937c fix probleme HOMO/LUMO 2022-01-06 11:18:34 +01:00
Clotilde Marut 2c86a41d0d safety commit 2022-01-06 11:18:07 +01:00
Pierre-Francois Loos 310f4ab132 problem print HOMO/LUMO 2022-01-06 10:23:48 +01:00
Pierre-Francois Loos 3ecf94bbc9 debugging BSE@GT 2022-01-05 12:46:59 +01:00
Pierre-Francois Loos f6270a0ba5 CID and CISD 2022-01-04 11:39:33 +01:00
Pierre-Francois Loos 3cf1159cf0 unrestricted boolean in QuAcK 2022-01-02 17:14:10 +01:00
Pierre-Francois Loos c7d353de18 rename files in GT 2022-01-02 10:25:19 +01:00
Pierre-Francois Loos 97c274a4f1 rename files in GT 2022-01-02 10:24:30 +01:00
EnzoMonino d6ee3863da ppURPA 2021-12-31 12:49:13 +01:00
Pierre-Francois Loos 2a5d6892b8 BSE@GT potentially correct 2021-12-21 13:49:41 +01:00
Pierre-Francois Loos de2c45ab70 fix bug 2021-12-17 15:42:16 +01:00
Pierre-Francois Loos 02f7a03385 regularized GF2 2021-12-17 13:36:26 +01:00
Pierre-Francois Loos 203ce9541c regularized GW 2021-12-17 11:41:40 +01:00
Clotilde Marut 187c8a791c Merge branch 'master' of github.com:pfloos/quack 2021-12-16 21:43:35 +01:00
Clotilde Marut 2b58358681 eDFT code OK 2021-12-16 21:42:58 +01:00
Pierre-Francois Loos d24b729fc3 regularized GW 2021-12-16 15:19:44 +01:00
Pierre-Francois Loos 50d22777e9 regularized MP2 2021-12-16 14:25:09 +01:00
Pierre-Francois Loos e006fb5a01 regularized MP2 2021-12-16 14:24:02 +01:00
EnzoMonino 55187b39c4 ppURPA updates 2021-12-16 12:28:28 +01:00
EnzoMonino 5d5824ce14 ppURPA 2021-12-15 11:41:06 +01:00
Pierre-Francois Loos 3d3806da64 ppURPA 2021-12-13 14:28:05 +01:00
Pierre-Francois Loos 1dfee1e9fa set Fermi energy to zero in pp 2021-12-13 11:40:16 +01:00
Pierre-Francois Loos 11703f2706 fix bug in LZc 2021-12-07 09:44:27 +01:00
Pierre-Francois Loos bbe1c4b2ff fix N-centered 2021-12-06 15:27:39 +01:00
Clotilde Marut c14f6c9aa1 CC modifs 2021-12-06 10:03:28 +01:00
Pierre-Francois Loos df0ee9e46f OK with eDFT 2021-12-01 11:17:48 +01:00
Pierre-Francois Loos 13185c8b64 individual energies are working 2021-12-01 10:54:51 +01:00
Pierre-Francois Loos 1b6e7e9e0f looking for bug 2021-11-30 13:43:37 +01:00
Pierre-Francois Loos 329209cf9c commit before removing restricted obselete routines 2021-11-30 09:29:23 +01:00
Pierre-Francois Loos bd8e827c1c individual energies seems to work 2021-11-29 23:33:35 +01:00
Pierre-Francois Loos b9cf1fe6d5 individual energies seems to work 2021-11-29 23:32:49 +01:00
Pierre-Francois Loos 851ac5eb46 removing aCC_w 2021-11-29 13:21:45 +01:00
Pierre-Francois Loos ed05965399 commit b4 indiv energy 2021-11-29 13:11:01 +01:00
Clotilde Marut 73f1ffaad3 CC functional 2021-11-25 17:45:48 +01:00
Pierre-Francois Loos aadf942f83 curvature corrected functional revisited 2021-11-24 10:25:48 +01:00
Pierre-Francois Loos c379b80eac ACFDT for ppRPA 2021-11-18 13:34:08 +01:00
Pierre-Francois Loos 6f886a61a6 crossed ring ACFDT 2021-11-10 22:53:50 +01:00
Pierre-Francois Loos 23d7d83091 working on ACFDT for T-matrix 2021-11-10 22:41:40 +01:00
Pierre-Francois Loos 3dfc2c3526 crossed ring CC and RPA working 2021-11-10 14:47:26 +01:00
Pierre-Francois Loos cec0fe9205 working on RPA third channel 2021-11-10 09:42:30 +01:00
Pierre-Francois Loos e13c9866fb fix bug in T matrix 2021-11-08 16:45:29 +01:00
Pierre-Francois Loos 388db3ca6e HF individual energy working 2021-11-08 09:55:39 +01:00
Pierre-Francois Loos ac5955ab27 fix print in CCSD 2021-11-06 14:36:54 +01:00
Pierre-Francois Loos 52c224416f fix problem with threshold 2021-11-02 11:07:34 +01:00
Pierre-Francois Loos f95e0d4dfc forgot initialization 2021-11-02 10:57:41 +01:00
Pierre-Francois Loos dc2f8b054c fix bug in individual energies for VWN 2021-11-01 21:51:02 +01:00
Pierre-Francois Loos 95ae0073ee properly included SOSEX (still probably bugged) 2021-10-26 18:45:49 +02:00
Pierre-Francois Loos 954a33d07f fix bug 2021-10-26 11:42:50 +02:00
Pierre-Francois Loos 20281b2c8d 4-state eDFT 2021-10-25 12:20:25 +02:00
Pierre-Francois Loos 494204113b new version of SOSEX (need serious debugging) 2021-10-22 21:10:31 +02:00
Pierre-Francois Loos c4ac7f69e6 safer but slower orthogonalization in pp-RPA 2021-10-21 22:40:20 +02:00
Pierre-Francois Loos 7fd40afee5 ufBSE 2021-10-19 18:07:44 +02:00
Pierre-Francois Loos 87d4c8ac9a fixing bug in BSE@GT 2021-10-19 14:09:33 +02:00
Pierre-Francois Loos 871e657d08 AC@BSE@GT 2021-10-18 23:12:43 +02:00
Pierre-Francois Loos 22aeccb222 TDA in pp-RPA and GT 2021-10-18 22:05:26 +02:00
Pierre-Francois Loos 6f11f0909f clean up pp-RPA 2021-10-18 21:41:03 +02:00
Pierre-Francois Loos 27181b85e4 adding ufGW to methods 2021-10-18 21:11:01 +02:00
Pierre-Francois Loos 75b35bf3dd adding Z in ufGW 2021-10-18 15:05:01 +02:00
Pierre-Francois Loos 58044a8a89 OK for ufGW 2021-10-18 14:14:46 +02:00
Pierre-Francois Loos 90a3570323 evGT 2021-10-17 23:04:22 +02:00
Pierre-Francois Loos af73b5bfdb saving debug 2021-10-17 08:47:51 +02:00
Pierre-Francois Loos 0fa90ab2a9 OK for BSE@GT 2021-10-16 15:34:34 +02:00
Pierre-Francois Loos afdf87dc58 OK for Hubbard 2021-10-15 21:01:56 +02:00
Pierre-Francois Loos e66405fa6d making Hubbard works 2021-10-15 19:30:00 +02:00
Pierre-Francois Loos e6ae8b0001 adding Ncentered for correlation 2021-10-14 10:38:53 +02:00
Pierre-Francois Loos ba0e0c1731 ispinloop 2021-10-12 14:40:40 +02:00
Pierre-Francois Loos b24950b706 bug in UG0F2 2021-10-08 15:18:21 +02:00