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mirror of https://github.com/pfloos/quack synced 2024-10-31 11:13:47 +01:00
Commit Graph

1061 Commits

Author SHA1 Message Date
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
e1f67c94d4 GM in GT 2022-01-06 13:48:15 +01:00
Clotilde Marut
7fb569aa49 Merge branch 'master' of github.com:pfloos/quack 2022-01-06 11:35:57 +01:00
cfb0d4c92c print LZ 2022-01-06 11:35:52 +01:00
Clotilde Marut
3c39e0aa3a fix conflicts 2022-01-06 11:20:49 +01:00
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
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
c7d353de18 rename files in GT 2022-01-02 10:25:19 +01:00
97c274a4f1 rename files in GT 2022-01-02 10:24:30 +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
de2c45ab70 fix bug 2021-12-17 15:42:16 +01:00
cdf7148606 renormalized GT 2021-12-17 13:51:12 +01:00
02f7a03385 regularized GF2 2021-12-17 13:36:26 +01:00
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
d24b729fc3 regularized GW 2021-12-16 15:19:44 +01:00
a64bdce3c4 regularized GW 2021-12-16 14:47:13 +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
fcf46af600 modif QuAcK for ppURPA 2021-12-13 14:30:49 +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
1de6de072e Ncentered version of DD 2021-12-07 09:57:09 +01:00
20dc79e533 fix bug in LZc 2021-12-07 09:41:14 +01:00
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
c90c95e03d OK with eDFT 2021-12-01 11:18:12 +01:00
df0ee9e46f OK with eDFT 2021-12-01 11:17:48 +01:00
13185c8b64 individual energies are working 2021-12-01 10:54:51 +01:00
1b6e7e9e0f looking for bug 2021-11-30 13:43:37 +01:00
f1bb7b3d86 more clean up 2021-11-30 09:37:53 +01:00
bde367c451 more clean up 2021-11-30 09:36:22 +01:00
f00215d9ad more clean up 2021-11-30 09:35:04 +01:00
c711a7e216 remove R subroutines and GOK 2021-11-30 09:30:55 +01:00
e3b7f70025 removed restricted routines 2021-11-30 09:30:09 +01:00
9078568db5 add hartree energy and potential 2021-11-30 09:29:50 +01:00
329209cf9c commit before removing restricted obselete routines 2021-11-30 09:29:23 +01:00
bd8e827c1c individual energies seems to work 2021-11-29 23:33:35 +01:00
b9cf1fe6d5 individual energies seems to work 2021-11-29 23:32:49 +01:00
851ac5eb46 removing aCC_w 2021-11-29 13:21:45 +01:00
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
e3f00248ee fix bug for Ncentered 2021-11-24 14:09:12 +01:00
1f0d426570 fixing bug in memory allocation 2021-11-24 13:06:46 +01:00
b0413b1d13 clean up CC-S51 functional 2021-11-24 11:53:25 +01:00
aadf942f83 curvature corrected functional revisited 2021-11-24 10:25:48 +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
52c224416f fix problem with threshold 2021-11-02 11:07:34 +01:00
f95e0d4dfc forgot initialization 2021-11-02 10:57:41 +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
954a33d07f fix bug 2021-10-26 11:42:50 +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
52a7e632c4 fix form of the dynamical T-matrix 2021-10-20 23:19:27 +02:00
7fd40afee5 ufBSE 2021-10-19 18:07:44 +02:00
87d4c8ac9a fixing bug in BSE@GT 2021-10-19 14:09:33 +02:00
871e657d08 AC@BSE@GT 2021-10-18 23:12:43 +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
d038594640 ufGW 2021-10-18 10:10:54 +02:00
90a3570323 evGT 2021-10-17 23:04:22 +02:00
cb67629aed dBSE@GT 2021-10-17 12:49:40 +02:00
0ec1dc47de dBSE@GT 2021-10-17 12:46:47 +02:00
35d31cf705 dBSE@GT 2021-10-17 10:06:57 +02:00
af73b5bfdb saving debug 2021-10-17 08:47:51 +02:00
4fd4d88514 now debugging dBSE@GT 2021-10-17 08:15:26 +02:00
457c69bcce dynamical correction for BSE@GT 2021-10-17 08:11:17 +02:00
beaba5f152 more cleaning for GT 2021-10-16 19:43:40 +02:00
41f48188d5 clean up code for GT 2021-10-16 18:51:53 +02:00
7c863d4982 OK for BSE@evGT 2021-10-16 15:36:24 +02:00
0fa90ab2a9 OK for BSE@GT 2021-10-16 15:34:34 +02:00
ec4ff2cc9f debugging BSE@GT 2021-10-15 22:32:22 +02:00
eda79e42ec code done in BSE@GT 2021-10-15 16:56:16 +02:00
feb1a1bb40 working on BSE@GT 2021-10-15 13:51:04 +02:00
e6ae8b0001 adding Ncentered for correlation 2021-10-14 10:38:53 +02:00
ab2e798726 debug from clotilde for N-centered 2021-10-13 18:06:16 +02:00
ba0e0c1731 ispinloop 2021-10-12 14:40:40 +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
35f1ba916b fix bug in evGT 2021-09-27 15:57:26 +02:00
ab45790280 correcting printing error in G0W0 2021-09-09 15:10:19 +02:00
3349b92e55 add G0T0 2021-07-06 11:57:13 +02:00
9eca749bce qsGW 2021-06-25 10:19:42 +02:00
e77365c593 MOM 2021-05-19 15:15:31 +02:00
378bfd9356 RMOM 2021-05-19 15:11:44 +02:00
4cd96d2aa4 OK for RPA/RPAx/GW 2021-04-02 09:53:23 +02:00
78b0f7abb9 fix bug in URPAx 2021-04-01 22:54:23 +02:00
6d590f237f fix bug in URPA 2021-04-01 22:04:23 +02:00
80c77efe47 qsGF print 2021-03-27 15:06:51 +01:00
246f4dea48 add G0W0 2021-03-27 15:04:18 +01:00
114ac2d1d1 debug qsGW and qsGF 2021-03-27 15:03:54 +01:00
210314bcd0 fix bug in print qsUGF2 2021-03-25 16:01:06 +01:00
372a1a3b0e dipole in UKS 2021-03-25 11:05:56 +01:00
ed2992bc85 clean up qsGW print 2021-03-23 22:35:46 +01:00
d01e7c248c debug qsGF2/qsUGF2 2021-03-23 19:50:46 +01:00
b5a28cca0d EcGM 2021-03-15 15:43:51 +01:00
dd568d8806 evUGF2 2021-03-08 20:09:54 +01:00
72470287f7 UG0F2 2021-03-08 17:00:05 +01:00
2d826d0f1e working on qsUGF2 2021-03-07 23:04:47 +01:00
29ed74cba0 qsUGF2 2021-03-07 22:44:37 +01:00
533e88e8fa qsUGF2 2021-03-07 22:19:42 +01:00
3ced7a8846 GF move 2021-03-07 17:17:18 +01:00
7fd5abe76f clean up GM again 2021-03-06 23:08:43 +01:00
96fa82931d GF2 clean up 2021-03-06 15:27:35 +01:00
ab7cf0401e qsGF2 2021-03-05 22:34:48 +01:00
cecaf03c57 static screening 2021-03-05 17:29:52 +01:00
013fff95b6 fix bug RPAx 2021-03-04 15:09:56 +01:00
3d1da67d33 fix bug 2021-03-04 15:07:39 +01:00
6daf1dd5ab fix bug 2021-03-04 15:07:01 +01:00
eeadbf5c55 fix bug 2021-03-04 15:06:16 +01:00
75ec2443c1 stability analysis 2021-03-03 11:37:46 +01:00
1a33dde2ab remove libxc 2021-03-01 15:03:44 +01:00
7c1304af91 UPBE 2021-03-01 15:01:47 +01:00
5f55c1af4d fixing up qsGW Ec 2021-03-01 14:55:29 +01:00
a7594c270a UPBE 2021-02-26 09:55:10 +01:00
a594e0fa7c PW92 2021-02-25 15:02:35 +01:00
622cf19331 potental PW92 2021-02-25 15:02:16 +01:00
272e47ed27 UVWN3 for Gaussian B3LYP 2021-02-25 10:55:08 +01:00
ede8862d67 fix bug in T matrix 2021-02-16 10:00:01 +01:00
6e82622670 make UKS easier 2021-02-15 22:31:41 +01:00
ba7a2349af fix QP graph 2021-02-15 22:15:30 +01:00
a2155a4ae6 T-matrix with KS starting point 2021-02-15 22:00:19 +01:00
144b5904cb fix small bug 2021-02-15 21:44:24 +01:00
0f28af6d50 Vxc in GW 2021-02-15 17:27:06 +01:00
de4927aad4 hybrids 2021-02-14 22:52:17 +01:00
722d74ae17 fix KS 2021-02-14 22:24:52 +01:00
da8c1c691e B3LYP works 2021-02-14 21:54:10 +01:00
05acc90332 working on structure eDFT code 2021-02-13 23:09:52 +01:00
0271024041 fix bug 2021-02-13 22:49:15 +01:00
692962fac2 fix bug 2021-02-13 22:48:32 +01:00
337e801ecd LYP done 2021-02-13 22:31:46 +01:00
e505d6d1a2 potential for LYP done 2021-02-13 16:06:38 +01:00
d2b3d338a2 working on LYP potential 2021-02-12 22:34:20 +01:00
44dfbef766 OK with GGA exchange functionals 2021-02-12 16:47:40 +01:00
a97b1881b7 OK for PBE and G96 exchange 2021-02-12 10:41:01 +01:00
5dd286aa43 PBE exchange 2021-02-11 22:32:48 +01:00
96e3dfe5e0 guess mix in eDFT 2021-01-31 23:24:25 +01:00
e1bb48eac8 fix eDFT for fractional spin 2021-01-26 21:28:05 +01:00
724284fe0c FB 2021-01-05 16:29:25 +01:00
e793ceaeca BCCD start 2021-01-05 15:51:52 +01:00
e0a28f71bd print qsUGW 2020-12-10 09:19:58 +01:00
469475ef5f DCD 2020-12-04 13:26:08 +01:00
5b4dd9982c fix bug in pCC 2020-11-05 15:51:33 +01:00
fedc3a5d23 removing GM correlation energy in qsGW 2020-11-04 15:25:53 +01:00
64f02d427a debug GM correlation energy 2020-11-04 14:49:45 +01:00
f44ab1eadb debug GM correlation energy 2020-11-04 14:47:45 +01:00
6061f1b507 clean up print GW 2020-11-03 22:07:16 +01:00
5df03b58ac bug fix in qsUGW 2020-11-03 21:47:57 +01:00
fc4a062326 mix guess for UHF 2020-10-27 17:23:48 +01:00
89cb52a306 clean print in HF 2020-10-27 12:32:05 +01:00
e26c052a17 print qsUGW 2020-10-21 20:53:36 +02:00
d6723f332d qsUGW works 2020-10-21 12:59:02 +02:00
b75798078b qsUGW works 2020-10-21 12:58:37 +02:00
2e6662056c working on qsUGW 2020-10-21 12:09:18 +02:00
efaf67b649 FC for CCD 2020-10-19 14:20:35 +02:00
a5cf80f709 FC for MP3 2020-10-19 13:57:56 +02:00
bf7cc8dada clean up 2020-10-14 23:31:14 +02:00
5cb83a6bbb Mac+Linux automatic selection 2020-10-14 17:20:57 +02:00
546ccd7833 Fix 2020-10-14 17:15:07 +02:00
24bd5c0de9 Error message fixed 2020-10-14 17:13:13 +02:00
3d4383d2b3 Linux 2020-10-14 17:09:07 +02:00
7af5a35157 bug in makefile debug 2020-10-14 16:02:09 +02:00
96254cd22d remove examples dir 2020-10-14 15:07:35 +02:00
bad6a5a51f merge eDFT in QuAcK 2020-10-14 09:44:03 +02:00
cb2f4bc24b remove old dft grid 2020-10-14 09:27:42 +02:00
60c55aa94a dfac 2020-10-14 08:41:01 +02:00
a65817ce3f fix make_ninja 2020-10-14 08:31:37 +02:00
5b62486bf7 fix ninja 2020-10-14 08:22:48 +02:00
1b93413299 dfac 2020-10-13 21:22:56 +02:00
92ba237c47 rm xcinfo 2020-10-13 20:59:41 +02:00
a415a301d4 int directory 2020-10-13 20:59:03 +02:00
e05ac0a1e8 makefile 2020-10-13 13:49:04 +02:00
77fde3560c makefile 2020-10-13 13:47:13 +02:00
a5bd9c218b ninja 2020-10-13 13:44:24 +02:00
2b95251386 install libxc 2020-10-12 14:25:30 +02:00
9707f6829f GoDuck qcaml 2020-10-12 13:06:41 +02:00
85fd543d1b clean up pCCD 2020-10-08 17:19:48 +02:00
1abe13c86d Done with UACFDT 2020-10-07 22:51:30 +02:00
efbe27068e unrestricted ACFDT 2020-10-07 18:26:24 +02:00
dbd15c2dae bug fix in sf-BSE-dyn 2020-10-06 16:15:47 +02:00
9212d69aa2 fix bug for zero electrons 2020-10-06 15:24:24 +02:00
3433e3f99e sf-BSE 2020-10-06 14:24:54 +02:00
73e6c58852 S^2 spin flip almost OK 2020-10-05 23:00:56 +02:00
3d2ca7529f spin flip for CIS and TDHF almost done 2020-10-05 16:58:19 +02:00
75ece830a6 clean up oscillator strength 2020-10-04 14:22:38 +02:00
8879a6c14e RPA -> LR 2020-10-04 13:58:55 +02:00
563aff8286 dipole UHF OK 2020-10-04 12:40:44 +02:00
5a3c224513 dipole RHF OK 2020-10-04 09:36:03 +02:00
ac6b92d169 S^2 for ground state OK 2020-10-03 22:16:38 +02:00
c15ea00351 CIS(D) sligntly faster 2020-10-02 13:42:21 +02:00
69a0b5193d slow CIS(D) correction (in spinorbital basis) 2020-10-01 23:05:23 +02:00
ac66ae8ea2 corrected bug in spin flip 2020-09-30 15:02:48 +02:00
680f4cb0e2 debugging sf 2020-09-30 09:59:18 +02:00
11f0ded287 UBSE dynamic OK for spin-conserving transitions 2020-09-30 00:13:47 +02:00
30cc8afea8 IntPak in tgz 2020-09-30 00:11:45 +02:00
2a498658b3 major modification for makefiles 2020-09-30 00:10:57 +02:00
2ea01fd77e scaling N-centered 2020-09-29 11:47:18 +02:00
Clotilde Marut
9074a23700 fix conflict 2020-09-29 11:07:36 +02:00
Clotilde Marut
a96719d0c2 scaling of N-centered 2020-09-29 09:43:01 +02:00
c6769b0f1c dipole and f OK 2020-09-28 23:19:26 +02:00
c78f891d3c dipole and f OK 2020-09-28 22:58:58 +02:00
28d85ed204 unrestricted f 2020-09-28 22:24:02 +02:00
0e9edb30d2 oscillator strength and dipole integrals 2020-09-28 21:25:25 +02:00
435d44391d clean up unrestricted code for one electron 2020-09-25 15:05:06 +02:00
875b53b7d0 evUGW 2020-09-24 22:50:56 +02:00
a611ee7442 spin flip 2020-09-24 16:39:15 +02:00
ff58cd17c6 UCIS 2020-09-24 14:39:37 +02:00
8910ead99f big cleaning 2020-09-24 11:56:06 +02:00
08f3567d20 sf-BSE 2020-09-23 22:48:54 +02:00
2b1b2096c4 graph sol for UGW 2020-09-23 14:23:40 +02:00
ce10bbaf56 URPA 2020-09-23 09:46:44 +02:00
2b7f31a340 BSE and spin 2020-09-22 23:46:33 +02:00
b8bf488a9a spin conserved and spin flip 2020-09-22 23:08:47 +02:00
8f5b1779de UBSE 2020-09-22 22:14:08 +02:00
2a6f83dbf9 UBSE 2020-09-22 22:13:51 +02:00
282cbcb517 UG0W0 OK 2020-09-22 15:32:26 +02:00
1d3e156838 UGW under progress 2020-09-21 23:04:26 +02:00
11949b84bc update UGW 2020-09-21 16:54:38 +02:00
26cec28a31 UMP2 2020-09-18 13:52:35 +02:00
eb82dd2d67 fix homo and lumo 2020-09-15 11:18:24 +02:00
2142a13bda update eDFT 2020-09-15 10:40:51 +02:00
Clotilde Marut
65ca5214b6 occnum 2020-09-11 11:55:04 +02:00
Clotilde Marut
dbb560f77a fixed the allocate problem for occnum 2020-08-04 12:30:52 +02:00
Clotilde Marut
a4870ed165 added choice of exchange coefficient and choice of N-centered in the input file 2020-08-02 13:09:30 +02:00
Clotilde Marut
e068aab977 added occupation numbers of orbitals no and no+1 in input and N-centered weights in read_options 2020-08-01 11:45:17 +02:00
Clotilde Marut
9f34d27502 fixed the wrong-spin removal/addition problem 2020-07-26 17:56:25 +02:00
Clotilde Marut
d1c24948dd correction of EA sign and added Fundamental Gap in the print 2020-07-09 10:44:19 +02:00
253058056b fix correlation individual energies 2020-07-08 11:57:04 +02:00
467fa5d08c fix correlation keywords 2020-07-08 11:26:47 +02:00
91a0120eee fix problem with individual energies 2020-07-08 10:55:03 +02:00
cd781a1e11 HF works 2020-07-06 21:27:28 +02:00
b70c4e1f7a more structure in the code 2020-07-06 20:57:27 +02:00
ec22768aa8 still cleaning up 2020-07-06 15:43:18 +02:00
2c2f02d701 clean up 2020-07-06 15:42:21 +02:00
Clotilde Marut
b5f7e5e6c9 testing some modifications 2020-07-06 12:19:49 +02:00
Clotilde Marut
372ccd2e4e still looking for some bug 2020-07-05 19:04:08 +02:00
f3e7222e49 looking for a bug 2020-07-04 14:32:06 +02:00
Clotilde Marut
22dda9af8b minor modifications 2020-07-04 13:19:45 +02:00
Clotilde Marut
0d78b5195c exchange CC parameters modifications in read_options for all methods 2020-07-03 11:00:49 +02:00
Clotilde Marut
e8d4938fe5 more modifications in the final print for eDFT_UKS 2020-07-02 22:15:29 +02:00
Clotilde Marut
09d3b39e63 modifications for the parameters of the weight-dependent functionnals 2020-07-02 18:49:42 +02:00
Clotilde Marut
c081a2664a starting modifying code for parameters of CC functional 2020-07-02 15:40:30 +02:00
Clotilde Marut
1753f4190d clean up unrestricted 2020-07-02 14:27:38 +02:00
04d1d790f8 starting working on fundamental gap with cloclo 2020-06-23 15:59:19 +02:00
936638cc17 fix another mismatch in options 2020-06-18 08:47:51 +02:00
aab7acc4c0 BSE add file 2020-06-17 22:46:38 +02:00
a61fd351f9 fix option mismatch 2020-06-17 22:10:08 +02:00
6da5afae6d BSE2 iterative 2020-06-17 14:32:37 +02:00
4569e15744 new options 2020-06-16 14:02:14 +02:00
9a2244bd9b more clean up 2020-06-15 23:04:07 +02:00
69e8bdd49c new options for dBSE 2020-06-14 21:20:01 +02:00
ddd1e79643 remove comments in ACFDT 2020-06-14 20:51:02 +02:00
f227247f42 evDyn 2020-06-14 15:09:33 +02:00
b823bbcac7 fix iteractive dynamical BSE 2020-06-14 13:18:56 +02:00
f7e90a9f99 spin in W 2020-06-14 13:04:16 +02:00
84e01bfcb6 -w 2020-06-11 15:36:16 +02:00
04d5f4a592 gitignore 2020-06-10 15:34:49 +02:00
b6bbeb3f3b fix bug in BSE triplet 2020-06-09 21:24:37 +02:00
da8ef4fa5b new examples 2020-06-07 09:59:36 +02:00
fdaf483399 fix bug 2020-06-06 21:34:39 +02:00
769f4e9221 (1) 2020-06-05 22:34:32 +02:00
bf7f441d4d RCC 2020-06-04 22:41:38 +02:00
986caedeac clean dBSE code 2020-06-04 22:40:14 +02:00
2d02a4b694 new basis 2020-06-04 13:08:31 +02:00
e4ce9dd9ba stop 2020-06-03 12:46:26 +02:00
8fd57515cc bug fix evGF2 2020-06-03 12:24:38 +02:00
4b3bb88b84 clean up GF 2020-06-03 12:06:16 +02:00
a011b3dfde fix TDA 2020-06-02 13:24:40 +02:00
862314e414 BSE2 2020-06-02 13:20:20 +02:00
434d5e9c52 BSE almost done 2020-06-01 22:01:53 +02:00
29294ef5a4 BSE almost done 2020-06-01 22:01:21 +02:00
b72a23fc98 BSE2 2020-06-01 17:30:02 +02:00
9a0c7bfac7 problem minus sign 2020-06-01 17:26:52 +02:00
96207d9c58 problem minus sign solved 2020-06-01 17:14:42 +02:00
503cd430ae non dTDA 2020-06-01 11:36:50 +02:00
030435f90c non dTDA 2020-06-01 11:35:17 +02:00
a02bebdd88 iterative dynamic correction for BSE 2020-05-21 16:13:52 +02:00
629a166e03 beyond TDA for dynamic BSE 2020-05-20 16:49:16 +02:00
0c6153de3f beyond TDA for dynamic BSE 2020-05-20 16:46:07 +02:00
61832f1259 GW gap warning and antiresonnant term 2020-05-15 13:08:07 +02:00
431eab634d saving eDFT 2020-05-05 16:45:10 +02:00
d91631f73f Done with 3st ensemble 2020-04-27 23:04:00 +02:00
2ce6b12854 Three-state extension and MOM 2020-04-26 23:17:27 +02:00
54a938a909 switch to eDFT 2020-04-26 16:07:45 +02:00
f38c07a444 dynamic screening in BSE 2020-04-23 23:13:44 +02:00
01e9f785c2 dynamic screening in BSE 2020-04-23 23:13:15 +02:00
e855727d8a dyn corr for BSE 2020-04-22 09:55:58 +02:00
a2c2eb32b5 dynamic correction 2020-04-22 00:39:52 +02:00
13b170fc2f star implementation of CISD 2020-04-20 12:28:19 +02:00
2b0244e010 RS in GW 2020-04-16 17:02:01 +02:00
a0b8383971 correct bug in evGW 2020-04-15 09:34:41 +02:00
b5e4ded668 cleaning ppRPA 2020-04-15 08:53:02 +02:00
cfc910fb26 lr from Toto 2020-04-14 15:59:34 +02:00
5441aa845a bug print 2020-04-13 23:05:19 +02:00
8433bf9281 bug print 2020-04-13 22:56:49 +02:00
57003acb75 faster orthogonalization in ppRPA 2020-04-13 20:13:38 +02:00
2f835304f7 evGT 2020-04-13 14:19:14 +02:00
26aa96f1e1 remove soG0T0 2020-04-13 11:35:32 +02:00
b96ea676fd b4 removing soG0T0 2020-04-13 11:33:48 +02:00
ca2186bc6f remove GIC print 2020-04-09 21:58:10 +02:00
4587d3ff5c update stretched H2 2020-04-09 14:31:50 +02:00
e11d1a94dd GIC functional working 2020-04-06 23:34:49 +02:00
614bf19a9c B88 for ensemble starting implementation 2020-04-06 22:27:13 +02:00
192a6345de GIC functional 2020-04-06 19:40:42 +02:00
5a80b38685 individual energies for HF 2020-04-02 09:53:36 +02:00
f39341ab82 hartree ind energy 2020-04-01 23:15:57 +02:00
2eddd491bf individual energies fixed at fucking last 2020-04-01 22:59:52 +02:00
e7fa09cbd0 guess 2020-03-31 23:33:48 +02:00
196ac67c26 fix bug in LDA shift 2020-03-31 22:15:45 +02:00
95e10e2ee8 correct but in individual energies 2020-03-31 13:23:28 +02:00
af9660b004 fix bug in RMFL20 2020-03-31 12:39:26 +02:00
9e8eeb4522 minor bug 2020-03-30 23:51:47 +02:00
bbc121c992 auxiliary energies 2020-03-30 22:45:05 +02:00
f7fa1de9b3 shuffle SCF 2020-03-30 17:50:07 +02:00
e4dcb5fadf huckel guess in eDFT 2020-03-29 21:35:40 +02:00
438a36a82c lda centered 2020-03-29 18:34:09 +02:00
3e72d87adf starting implementing B88 2020-03-28 22:52:45 +01:00
59d798afc9 fix bug in print energy eDFT 2020-03-27 20:46:13 +01:00
1b690334d2 Fix Makefile Thanks toto 2020-03-27 10:14:38 +01:00
7763d7d1a0 makefile 2020-03-27 09:04:56 +01:00
4983c8c16b core in CC 2020-03-26 16:57:46 +01:00
fb012773cb seg fault fix 2020-03-25 22:11:00 +01:00
f700c431d6 sort ppRPA 2020-03-25 21:10:21 +01:00
1b3be7ae89 numgrid project done 2020-03-25 13:31:15 +01:00
e3af2bb0aa numgrid is workin 2020-03-25 13:03:31 +01:00
ddb940de48 debug numgrid 2020-03-25 12:56:28 +01:00
1e65d1cf1f numgrid works 2020-03-25 11:25:48 +01:00
f6323a55e4 build and allocate numgrid 2020-03-25 10:39:45 +01:00
23e752f5d1 workin on numgrid 2020-03-25 09:48:58 +01:00
08a4d4e4e9 spinorbital G0T0 OK 2020-03-24 14:55:22 +01:00
5ef788cbc9 pCCD and ppRPA 2020-03-24 12:28:56 +01:00
a8d26d6e36 numgrid test 2020-03-23 17:26:12 +01:00
002e653cbb fix bug in eDFT 2020-03-23 08:53:19 +01:00
6a0bf1f8ce DIIS in CCD 2020-03-22 23:01:36 +01:00
a13ab94a52 FC in pCCD 2020-03-22 22:22:47 +01:00
3c050ffe4f Radovan fix numgrid 2020-03-22 15:33:49 +01:00
afedbf6999
Merge pull request #1 from bast/ignore-objects
Ignore generated object files
2020-03-22 15:27:30 +01:00
Radovan Bast
5b85c687a2 ignore src/eDFT/obj/*.o 2020-03-22 15:25:16 +01:00
f43cf3f4e4 debug pCCD 2020-03-22 15:20:42 +01:00
eee1a1c6b4 CCD variants 2020-03-21 22:50:43 +01:00
a985f27142 BSE in ppRPA 2020-03-21 21:09:48 +01:00
941ab79dc1 numgrid 2020-03-21 16:31:39 +01:00
97d5958add GF clean up 2020-03-19 10:59:20 +01:00
5f75ec478b GF clean up 2020-03-19 10:33:56 +01:00
bcbeba2a7c GF clean up 2020-03-19 10:21:18 +01:00
d0020765fc moved Cx in parameters 2020-03-18 16:06:29 +01:00
bfd5131dae LIM 2020-03-18 11:10:29 +01:00
404746ad04 LIM 2020-03-18 11:10:21 +01:00
2fdc2b2978 print energies 2020-03-18 07:29:54 +01:00
a5163dbbcb Debug in progress 2020-03-17 22:39:04 +01:00
954e6d2a29 RMFL20 done 2020-03-17 19:35:00 +01:00
c7434afdc2 eLDA correlation potential under work 2020-03-17 11:50:11 +01:00
871f11ef40 eLDA correlation potential under work 2020-03-17 11:50:05 +01:00
52fe50f992 DD eLDA 2020-03-17 11:29:29 +01:00
ddc92cfd81 DD eLDA 2020-03-17 11:29:20 +01:00
0667c8c5fd individual energies for lda correlation 2020-03-16 23:28:56 +01:00
b9d0e40407 more rm LZ 2020-03-16 22:10:42 +01:00
0a2211fa4c rm LZ 2020-03-16 22:08:33 +01:00
f1b681b90a commit b4 removing LZ routines 2020-03-16 22:08:04 +01:00
9bf424feab rename routines 2020-03-16 10:48:54 +01:00
642a217564 restricted formalism 2020-03-15 22:37:40 +01:00
c947c6cf1d restricted individual energies 2020-03-15 21:48:00 +01:00
444a9f7bf1 RVWN5 2020-03-15 20:33:18 +01:00
81ca41a2f6 restricted subroutines 2020-03-15 16:30:18 +01:00
3502e5729e workin on restricted 2020-03-15 16:29:43 +01:00
b7474b4a60 R and U density matrices 2020-03-15 14:34:18 +01:00
f8bdfb1ceb R and U density matrices 2020-03-15 14:33:53 +01:00
e14e8ac278 R or U 2020-03-15 08:24:15 +01:00
6cff7ad77a starting modifying code for clotilde 2020-03-15 08:23:01 +01:00
0be0d5d8c3 revive eDFT code 2020-03-14 23:00:44 +01:00
6b7ebf8158 clean up ACFDT 2020-03-13 10:25:20 +01:00
150b669953 check BSE 2020-03-13 09:49:08 +01:00
24a6cfab90 moar clean up 2020-03-13 09:18:18 +01:00
fc73914faa graphical GW 2020-03-12 15:04:16 +01:00
c8855d8aed more clean up 2020-03-11 17:55:42 +01:00
63e6be3b2c BSE clean up 2020-03-11 16:41:20 +01:00
08d97376f2 ppRPA orlando orthogonalization 2020-03-07 08:58:50 +01:00
c71ccda4df experimenting with QP_roots 2020-02-12 21:44:35 +01:00
b09cff2ff7 QP solutions 2020-02-12 12:25:24 +01:00
af17fb153f RPAx 2020-01-28 09:00:11 +01:00
395da84680 clean up 2020-01-25 15:49:09 +01:00
9e3c3f9c89 eta in linear response 2020-01-23 21:22:41 +01:00
76aa00962d nS 2020-01-22 09:20:18 +01:00
31a159f47a examples 2020-01-17 17:35:40 +01:00
22d83c824f new files 2020-01-17 15:31:38 +01:00
847160ad09 basis 2020-01-17 13:57:03 +01:00
1d9eb104a6 clean up 2020-01-17 13:45:02 +01:00
e01a34d6ba RPAx AC vs Tr 2020-01-16 23:13:47 +01:00
8dfd69db80 exchange kernel 2020-01-16 21:39:00 +01:00
4607acc649 clean up 2020-01-15 22:29:43 +01:00
4f37593b5e bug fix 2020-01-15 09:52:37 +01:00
f3f8186387 fix huckel guess 2020-01-15 09:22:54 +01:00
43a4ed34c2 looking for a bug 2020-01-14 22:56:20 +01:00
c2ac210e4c create BSE standalone routine 2020-01-14 21:27:34 +01:00
d84cff37b2 rename TDHF and co 2020-01-14 19:53:52 +01:00