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mirror of https://github.com/pfloos/quack synced 2024-12-23 12:55:25 +01:00
Commit Graph

775 Commits

Author SHA1 Message Date
600eb557b2 remove plot_GW 2023-07-20 21:50:41 +02:00
3103f786d6 fix bug 2023-07-20 16:03:09 +02:00
7d0541778b rename kernel routines 2023-07-20 15:54:24 +02:00
63ab549f6b ppLR in GTpp and GW 2023-07-20 14:59:02 +02:00
11794c6625 ok with linear response 2023-07-20 12:37:54 +02:00
ba40c9bdb8 remove XBSE 2023-07-19 11:40:22 +02:00
ac0b9336df clean up LR in GW mess 2023-07-19 11:03:55 +02:00
0b72047ab3 phLR in GTeh 2023-07-18 22:17:42 +02:00
e150460d22 missing files 2023-07-18 15:07:39 +02:00
7b06e8ea50 fix bug in dSigmaC 2023-07-18 15:07:07 +02:00
1b839647e3 remove COHSEX and modify phLR in GW routines 2023-07-18 15:00:16 +02:00
a2c38aa03b remove COHSEX and modify phLR in GW routines 2023-07-18 14:59:18 +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
608a62dd6a remove construction of matrices in ppRPA 2023-07-17 23:05:49 +02:00
91954dba8d remove so GT routines 2023-07-17 22:31:28 +02:00
8c0a682aed rename ACFDT routines 2023-07-17 15:17:25 +02:00
1f8dcf8db5 rename ACFDT routines 2023-07-17 15:17:02 +02:00
760e5ebb8d clean up ppACFDT 2023-07-17 14:50:16 +02:00
af6a2038d6 fix bug in MP module 2023-07-17 14:24:49 +02:00
95807231fe add MP module 2023-07-17 14:21:39 +02:00
a2ab1fa782 remove MP2F12 2023-07-17 14:09:29 +02:00
db1733088a renaming in HF and MP variables 2023-07-17 13:51:52 +02:00
f7623c3ed6 remove read/write guess 2023-07-17 13:39:35 +02:00
62b9722256 remove read/write guess 2023-07-17 13:39:13 +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
69faf94a4f renaming again 2023-07-12 22:56:20 +02:00
76bc19504d rename LR matrices 2023-07-12 22:37:04 +02:00
75415d2427 remove ADC 2023-07-12 22:12:28 +02:00
d6eb90df47 moving calculations of Z in Sig 2023-07-12 14:13:45 +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
b851d09c48 GF2 BSE2 rename 2023-07-04 12:07:38 +02:00
d704b367bc rename more files 2023-07-04 11:56:00 +02:00
86ae96511b rename GW routines 2023-07-04 10:51:03 +02:00
f90a679f0c rename GW routines 2023-07-04 10:44:20 +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
1110cd6319 evGTeh 2023-07-03 23:15:07 +02:00
4f3b3102d3 remove numgrid 2023-07-03 22:33:50 +02:00
5aff287039 remove eDFT 2023-07-03 14:41:46 +02:00
989e0b9bd8 remove qcaml for pyscf 2023-07-03 14:33:48 +02:00
af5d4f4226 fixing antoine 2023-07-02 16:21:14 +02:00
Antoine Marie
4334ce3ee6 missing files 2023-06-30 19:17:35 +02:00
Antoine Marie
86e9ee3dd6 change compiler to gfortran and read basis to be compatible with GoDuck.sh 2023-06-30 16:56:07 +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
3bab883de1 missing file 2023-06-29 18:56:01 +02:00
f5d6971e1f experimental files 2023-06-29 18:54:00 +02:00
Antoine Marie
552005f910 dgemm instead of matmul for nVV matrix multiplication in sort_ppRPA.f90 2023-06-14 16:53:16 +02:00
Antoine Marie
3941db73e3 fix conflict, nuclear energy fixed in previous commit 2023-04-20 17:03:23 +02:00
Antoine Marie
c74579254d save file before pull 2023-04-20 17:00:34 +02:00
fe8768470d remove in QuAcK 2023-04-12 22:30:28 +02:00
0746f2110a corrected 2023-04-12 22:30:06 +02:00
f998fb3a13 remove self-screening correction 2023-04-12 22:29:10 +02:00
6515773839 bug in ufGW and ufG0W0 2023-04-12 21:41:30 +02:00
Antoine Marie
78cefb5759 fix conflicts 2023-03-14 14:15:00 +01:00
Antoine Marie
535b6e2aa2 modif in utils 2023-03-14 14:12:43 +01:00
Antoine Marie
7598446ed8 openMP for GW bis 2023-03-14 14:12:19 +01:00
Antoine Marie
3a80069009 openMP for GW 2023-03-14 14:11:54 +01:00
Antoine Marie
01b0a4d823 add SRG files 2023-03-14 14:11:01 +01:00
Antoine Marie
616d6747e6 matrix multiplication for the AOtoMO transformation 2023-03-14 14:09:07 +01:00
c797967170 optimize memory in diagonalizations 2023-03-13 10:14:26 +01:00
a1b4abf10a fix bug in BSE2@GW 2023-03-13 10:10:40 +01:00
ab6a8c7357 fix reg in MP2 2023-01-12 10:20:12 +01:00
e41097e8c2 reversing loops in HF 2022-12-10 09:03:28 +01:00
b450829846 Merge branch 'master' of github.com:pfloos/QuAcK 2022-12-08 15:07:03 +01:00
8c1dcd96e1 change ordering of some loop to increase speed of qsGW 2022-12-08 15:06:18 +01:00
c130e3a352 fix bug in CCGW 2022-12-06 09:15:32 +01:00
ab2857b377 warning for FCI NYI 2022-12-01 09:45:30 +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
61b9b9472c getting rid of G0W and GW0 2022-11-30 16:41:19 +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
16fe319ef3 remove obselete routines 2022-11-29 09:35:50 +01:00
99aa500483 missing files for BSE2@GW 2022-11-28 15:21:05 +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
13ed518704 correct a few bugs in ppBSE 2022-08-17 16:53:59 +02:00
3acc640eee excitation vectors for ppRPA and ppBSE 2022-08-17 15:52:13 +02:00
68672a74b9 adding option for ppBSE 2022-08-17 14:38:00 +02:00
93564f350d ppBSE@G0W0 2022-08-17 14:32:14 +02:00
715c97a1e3 guess read implementation 2022-08-16 15:59:15 +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
4ab817e39d evUGT working 2022-02-17 08:51:35 +01:00
31e9911797 evUGT not working yet 2022-02-16 22:24:43 +01:00
a878fc6e3b UG0T0 2022-02-16 21:27:35 +01:00
907bb2aa78 evUGT 2022-02-16 13:29:22 +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
d922666173 UG0T0 2022-02-08 11:57:15 +01:00
15a04fd253 merge with Clotilde 2022-02-07 10:48:46 +01:00
036c8bda26 merge with Clotilde 2022-02-07 10:48:22 +01:00
Clotilde Marut
7c092f6f6a Merge branch 'master' of github.com:pfloos/quack 2022-02-07 10:47:34 +01:00
Clotilde Marut
8c7b8213fc add CC-B88 2022-02-07 10:47:15 +01:00
60e12c091a Merge branch 'master' of https://github.com/pfloos/QuAcK 2022-02-07 10:47:03 +01:00
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
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
23e520cea9 ppURPA cleaner 2022-01-29 13:51:06 +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
2fa1010fd9 fix bug linGF 2022-01-17 15:15:27 +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
23c7dfdf08 B part of dBSE@GT 2022-01-12 09:18:35 +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
978e8b6a2c OK with BSE@GT 2022-01-09 23:13:17 +01:00
695b407335 OK with BSE@GT 2022-01-09 23:12:21 +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
d51f99671d problem with rcond in DIIS fixed 2022-01-06 22:36:30 +01:00
c93ae70805 fix bug in regularized self energy 2022-01-06 22:13:45 +01:00
baff46e4db regularized self-energy in UGW 2022-01-06 22:10:53 +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