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mirror of https://github.com/pfloos/quack synced 2024-12-24 21:33:56 +01:00
Commit Graph

324 Commits

Author SHA1 Message Date
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
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
68d95544ae clean up QuAcK 2022-11-08 15:38:46 +01:00
b5499435ae numgrid install problem 2022-10-20 16:20:59 +02:00
37030fe797 CCGW 2022-10-13 21:20:37 +02:00
f9497363b2 CCGW 2022-09-29 16:01:02 +02:00
96621bd038 adding routines for MBPT vs CC 2022-09-28 16:09:09 +02:00
69bab74d81 EE-EOM-CCD 2022-09-27 16:43:24 +02:00
1f2f6634bb DIP- and DEA-EOM-CCD 2022-09-27 14:07:31 +02:00
68008e5738 working on ppBSE@GT 2022-09-09 21:48:50 +02:00
93564f350d ppBSE@G0W0 2022-08-17 14:32:14 +02:00
20264ca56c fix bug in iterative dynamic correction 2022-08-15 09:49:57 +02:00
f8880b24e1 qsUGT still not working 2022-02-25 11:33:13 +01:00
9f2bb3ba7d qsUGT 2022-02-25 09:40:39 +01:00
cb0054c441 changed cutoff in ufG0W0 2022-02-18 16:29:17 +01:00
a878fc6e3b UG0T0 2022-02-16 21:27:35 +01:00
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
ab27723b51 UG0T0 2022-02-15 14:08:11 +01:00
86f501cb78 ppURPA 2022-02-15 13:51:18 +01:00
d4c50fa39e print_UG0T0.f90 2022-02-08 13:45:13 +01:00
2325131fb0 UG0T0 2022-02-07 10:46:43 +01:00
21c1ceb975 fix ACFDT for Tmatrix 2022-02-03 10:05:58 +01:00
03f41ef20c level shift and proper guess 2022-02-02 15:06:51 +01:00
a1e81ab7e5 clean BSE2 2022-02-01 11:42:31 +01:00
eca248d34d remove print 2022-01-31 13:41:07 +01:00
f7718c8ab1 clean linear response and static BSE2 kernel 2022-01-31 13:19:42 +01:00
0924ce1b3d clean ppURPA 2022-01-29 11:47:35 +01:00
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
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
96e4f15aeb B part of dBSE@GT 2022-01-12 09:17:39 +01:00
fc0f9bb5f0 dynamic BSE@GT 2022-01-11 15:23:43 +01:00
d790d95c4d fix bugs in print in UKS 2022-01-08 13:59:45 +01:00
41d160d1d6 fix sign in GM@GT 2022-01-07 15:14:00 +01:00
909777c458 rename routine in HF 2022-01-07 09:56:30 +01:00
0cdf014817 fix bug GM@GT 2022-01-07 09:37:11 +01:00
16066f96d8 rename routines in eDFT 2022-01-07 09:13:38 +01:00
c21864c34c regularized self-energy in qsGW and evGW 2022-01-06 22:02:10 +01:00
3d4ef5bece fix bug in GF 2022-01-06 21:41:12 +01:00
e1f67c94d4 GM in GT 2022-01-06 13:48:15 +01:00
310f4ab132 problem print HOMO/LUMO 2022-01-06 10:23:48 +01:00
3ecf94bbc9 debugging BSE@GT 2022-01-05 12:46:59 +01:00
f6270a0ba5 CID and CISD 2022-01-04 11:39:33 +01:00
3cf1159cf0 unrestricted boolean in QuAcK 2022-01-02 17:14:10 +01:00
d6ee3863da ppURPA 2021-12-31 12:49:13 +01:00
2a5d6892b8 BSE@GT potentially correct 2021-12-21 13:49:41 +01:00
02f7a03385 regularized GF2 2021-12-17 13:36:26 +01:00
203ce9541c regularized GW 2021-12-17 11:41:40 +01:00
d24b729fc3 regularized GW 2021-12-16 15:19:44 +01:00
50d22777e9 regularized MP2 2021-12-16 14:25:09 +01:00
e006fb5a01 regularized MP2 2021-12-16 14:24:02 +01:00
55187b39c4 ppURPA updates 2021-12-16 12:28:28 +01:00
5d5824ce14 ppURPA 2021-12-15 11:41:06 +01:00
3d3806da64 ppURPA 2021-12-13 14:28:05 +01:00
1dfee1e9fa set Fermi energy to zero in pp 2021-12-13 11:40:16 +01:00
Clotilde Marut
363bc11fa8 debugging ind energy for VWN 2021-11-23 09:17:13 +01:00
c379b80eac ACFDT for ppRPA 2021-11-18 13:34:08 +01:00
6f886a61a6 crossed ring ACFDT 2021-11-10 22:53:50 +01:00
23d7d83091 working on ACFDT for T-matrix 2021-11-10 22:41:40 +01:00
3dfc2c3526 crossed ring CC and RPA working 2021-11-10 14:47:26 +01:00
cec0fe9205 working on RPA third channel 2021-11-10 09:42:30 +01:00
e13c9866fb fix bug in T matrix 2021-11-08 16:45:29 +01:00
388db3ca6e HF individual energy working 2021-11-08 09:55:39 +01:00
ac5955ab27 fix print in CCSD 2021-11-06 14:36:54 +01:00
dc2f8b054c fix bug in individual energies for VWN 2021-11-01 21:51:02 +01:00
95ae0073ee properly included SOSEX (still probably bugged) 2021-10-26 18:45:49 +02:00
20281b2c8d 4-state eDFT 2021-10-25 12:20:25 +02:00
494204113b new version of SOSEX (need serious debugging) 2021-10-22 21:10:31 +02:00
c4ac7f69e6 safer but slower orthogonalization in pp-RPA 2021-10-21 22:40:20 +02:00
7fd40afee5 ufBSE 2021-10-19 18:07:44 +02:00
22aeccb222 TDA in pp-RPA and GT 2021-10-18 22:05:26 +02:00
6f11f0909f clean up pp-RPA 2021-10-18 21:41:03 +02:00
27181b85e4 adding ufGW to methods 2021-10-18 21:11:01 +02:00
75b35bf3dd adding Z in ufGW 2021-10-18 15:05:01 +02:00
58044a8a89 OK for ufGW 2021-10-18 14:14:46 +02:00
90a3570323 evGT 2021-10-17 23:04:22 +02:00
e66405fa6d making Hubbard works 2021-10-15 19:30:00 +02:00
b24950b706 bug in UG0F2 2021-10-08 15:18:21 +02:00
19c8e44739 fix bug in UG0F2 and evUGF2 2021-10-04 16:41:09 +02:00
9eca749bce qsGW 2021-06-25 10:19:42 +02:00
378bfd9356 RMOM 2021-05-19 15:11:44 +02:00
5e6e95b887 update before antoine mess 2021-05-19 14:50:25 +02:00