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mirror of https://github.com/pfloos/quack synced 2024-10-31 03:03:49 +01:00
Commit Graph

1061 Commits

Author SHA1 Message Date
Abdallah Ammar
8e26c35826 added Olympe comf 2024-08-22 16:48:15 +02:00
Abdallah Ammar
af65a4d69c GW_ppBSE_static_kernel_C for ispin = 2 2024-08-22 16:44:16 +02:00
Abdallah Ammar
bb4729192e GW_ppBSE_static_kernel_C for ispin = 1 2024-08-22 15:23:08 +02:00
Abdallah Ammar
992e3dff4b optim in AdAt 2024-08-21 13:51:12 +02:00
Abdallah Ammar
a1786b2ade rm print ispin 2024-08-21 09:13:25 +02:00
Abdallah Ammar
8e6b5ed103 rm print ispin 2024-08-21 09:12:22 +02:00
Abdallah Ammar
5a738f00b9 OpenMP -> DGEMM for ispin=2,4 in GTpp_excitation_density 2024-08-21 09:06:00 +02:00
Abdallah Ammar
4fadf5c1bb OpenMP -> DGEMM for ispin=2,4 in GTpp_excitation_density 2024-08-21 09:03:40 +02:00
Abdallah Ammar
c9fa0470aa rm time printing 2024-08-19 19:32:33 +02:00
Abdallah Ammar
635e7ae457 rho1 & rho2: use DGEMM instead of OpenMP 2024-08-19 19:22:37 +02:00
Abdallah Ammar
50bfb261ca add OpenMP + Collapse 2024-08-19 18:44:03 +02:00
Abdallah Ammar
989bd99f17 saving tmp 2024-08-19 18:11:39 +02:00
7643ef3c2f debug grad and code hessian in pccd 2024-08-18 22:44:58 +02:00
68826076cc implement energy and gradient in pCCD 2024-08-18 16:00:46 +02:00
42565f95f1 implement 1RDM and 2RDM for pCCD 2024-08-16 19:05:11 +02:00
0283032a52 saving working in static ppBSE@GF2 2024-07-11 09:51:44 +02:00
74149ca15b saving work 2024-07-04 15:32:38 +02:00
Pierre-Francois Loos
a972877eac looking for wrong sign 2024-07-04 14:11:04 +02:00
Pierre-Francois Loos
719de655cc saving work in ppBSE 2024-07-04 13:59:06 +02:00
Pierre-Francois Loos
6caba52805 working on dBSE beyond TDA 2024-07-04 13:21:45 +02:00
Pierre-Francois Loos
8db4d285f7 ppBSE2 beyond TDA 2024-07-04 11:22:41 +02:00
Pierre-Francois Loos
2a668b4d40 pp-dBSE beyond TDA 2024-07-04 10:41:57 +02:00
Antoine Marie
38a83e4a1d change one print in ppLR to allow for more decimals 2024-07-03 17:06:54 +02:00
7a1238669d stop .dat print in GW 2024-07-03 17:00:12 +02:00
Antoine Marie
e671874b5a comment old print in pprpa 2024-07-03 16:48:39 +02:00
6a7e7fb602 debug TDAppBSEDynamicGW 2024-07-03 16:43:41 +02:00
Pierre-Francois Loos
5c5c1aa6d6 modifs with antoine 2024-07-02 14:41:12 +02:00
Pierre-Francois Loos
a2a63862c1 saving cRHF 2024-04-22 15:59:02 +02:00
Pierre-Francois Loos
7e633ed6da CAP integrals 2024-04-22 15:35:15 +02:00
6a00d176df start cRHF 2024-04-21 22:29:18 +02:00
cea30b737c start cRHF 2024-04-21 22:29:07 +02:00
1e06c7eb45 ok with GW+C 2024-02-21 21:57:48 +01:00
c055cd8521 fix bug in GW+C 2024-02-21 20:55:10 +01:00
Pierre-Francois Loos
4f07be96f7 RGWC 2024-02-21 17:49:43 +01:00
Pierre-Francois Loos
6cff335591 debugging GW+C 2024-02-21 16:32:13 +01:00
6027b12ce2 GW+C 2024-02-19 14:08:50 +01:00
940544b16f save GWC 2024-02-08 23:04:27 +01:00
a40b49fe9e samll modifs in GW+C 2024-02-08 19:21:29 +01:00
Pierre-Francois Loos
0e974dcfdb clean up RGWC 2024-02-08 16:42:44 +01:00
Pierre-Francois Loos
959cc22535 fix GW+C 2024-02-02 17:23:26 +01:00
5b704e91ea small changes in cumulant 2024-01-31 23:15:13 +01:00
990cf8462b cleaning up GW+C 2024-01-30 12:06:21 +01:00
437c5d19c1 remove useless routine 2024-01-30 10:16:42 +01:00
5562c341f6 fix GW+C spectral function 2024-01-29 23:01:10 +01:00
6680cc84dd GW+C spectral function 2024-01-29 17:20:57 +01:00
c2fc694fdb GW spectal function 2024-01-29 15:23:34 +01:00
7f4268a185 GW_ImSigC.f90 2024-01-29 15:19:30 +01:00
a1286af824 additional geometries 2024-01-18 22:31:16 +01:00
ff14632ddc add GW+C in evGW 2024-01-18 17:38:05 +01:00
26afce35ca adding SRG-qsGW+C 2024-01-18 12:04:34 +01:00
87245a33e2 RGW+C 2024-01-18 11:53:20 +01:00
e277931d14 RGW+C 2024-01-18 11:53:02 +01:00
3d5f60139e GW+C 2024-01-17 18:40:21 +01:00
1230938316 fix HOMO LUMO print in GG0W0 2023-12-31 11:35:56 +01:00
e691860b7d SRG-qsUGW 2023-12-26 19:54:04 +01:00
39edb33dcb change print HOMO LUMO in UHF and G0W0 2023-12-26 12:37:56 +01:00
Antoine Marie
ec9426005a zeroth order in ufGT 2023-12-15 13:50:05 +01:00
Pierre-Francois Loos
d2462ce185 fix length line problem 2023-12-15 09:57:21 +01:00
Antoine Marie
c429748320 meeting 2023-12-15 09:53:29 +01:00
Antoine Marie
f8f857ed38 trying to fix merge conflict 2023-12-14 21:44:17 +01:00
Pierre-Francois Loos
1c7a98ba0e fix bug in PyDuck 2023-12-14 11:16:44 +01:00
Antoine Marie
889ad27c20 fixing nuclear energy 2023-12-14 10:14:00 +01:00
Antoine Marie
21b1bbda5c fixing ufGF2 2023-12-14 10:10:09 +01:00
Antoine Marie
a259c81fa3 save worf unfoldGF2, still not working ... 2023-12-13 17:36:38 +01:00
6e8f1bb81c linking ufG0T0pp properly 2023-12-03 22:12:41 +01:00
857d36ee77 missing file 2023-12-03 21:40:28 +01:00
dac467ede9 Merge branch 'master' of github.com:pfloos/QuAcK 2023-12-03 21:07:41 +01:00
836e244d69 working toward ufG0F02 2023-12-03 21:07:30 +01:00
04c70f18d8 minimal changes in many files 2023-12-03 18:47:30 +01:00
9076855abe OK with ufG0T0pp 2023-11-30 21:21:05 +01:00
66fa14687d moving screening calculation in ufG routines 2023-11-30 09:21:21 +01:00
43d3198381 trying to spin adapt ufG0T0 2023-11-29 22:57:50 +01:00
55e23a004d OK with ufG0T0pp 2023-11-29 17:21:36 +01:00
d8950051e8 working on ufG0T0pp 2023-11-29 17:16:33 +01:00
83c1e8de49 fix bug in sort_ppRPA 2023-11-29 16:23:49 +01:00
19fd073ab9 fix bug in sort_ppRPA 2023-11-29 16:20:53 +01:00
8469a6b91c ufG0T0pp 2023-11-28 19:15:39 +01:00
Pierre-Francois Loos
370ddf6c16 modified print again 2023-11-28 14:44:26 +01:00
f89d54c59b correct big bug in HF search 2023-11-28 10:40:15 +01:00
337a950172 cleanup again in print 2023-11-27 23:25:10 +01:00
Pierre-Francois Loos
c46ab4558b big cleanup for print 2023-11-27 14:29:42 +01:00
Antoine Marie
576d1f4b1a print error in ufGW 2023-11-27 13:43:18 +01:00
3950
2347614045 Merge branch 'master' of github.com:pfloos/QuAcK 2023-11-27 13:38:01 +01:00
3950
96bc07076f error in allocate and error in print ufGW 2023-11-27 13:37:37 +01:00
Pierre-Francois Loos
cdb9220872 cleanup qsGW 2023-11-27 13:30:53 +01:00
3950
be477eb826 Merge branch 'master' of github.com:pfloos/QuAcK 2023-11-27 11:06:52 +01:00
Pierre-Francois Loos
39b8b8d6f1 ok with ufGW et al 2023-11-27 11:06:33 +01:00
3950
e6427bdc05 Merge branch 'master' of github.com:pfloos/QuAcK 2023-11-27 10:49:27 +01:00
Pierre-Francois Loos
f7373f571b bug in print ufGW 2023-11-27 10:49:13 +01:00
Pierre-Francois Loos
0d32c305bf timing in ufGW 2023-11-27 10:17:14 +01:00
3950
59789d873c commit RG0W0 2023-11-27 10:02:33 +01:00
Pierre-Francois Loos
8a7e9ae90d timing in ufG0W0 2023-11-27 09:56:32 +01:00
1f8a2d2b13 fix non-TDA print in ufGW 2023-11-25 12:36:38 +01:00
5d74b8073a cleaning up ufGW 2023-11-24 15:31:29 +01:00
3f12eb8188 dgemm for GHF AOtoMO transformation 2023-11-24 10:51:31 +01:00
a37cfb496e clean up AOtoMO transform 2023-11-22 17:02:46 +01:00
fc0d471481 cleaning up AOtoMO transformation for RHF and UHF 2023-11-22 16:20:14 +01:00
05d11b3f26 fix bug in AOtoMO transform for UHF 2023-11-22 14:54:05 +01:00
ebd00ae525 clean up print excitation energy 2023-11-22 10:07:23 +01:00
f30c5a9cb1 there is a bug in UG0W0 2023-11-20 21:34:08 +01:00
09a33729fe rename printing routines 2023-11-20 17:42:50 +01:00
3c1553fd57 small modifs in HF 2023-11-20 14:57:45 +01:00
9388a0d290 adding S2 in qsGGW and qsUGW 2023-11-20 12:03:36 +01:00
dd164400fb cleaning up collinearity test 2023-11-18 22:40:07 +01:00
Abdallah Ammar
395f1abf9a added <Si Sj> 2023-11-17 14:00:39 +01:00
Abdallah Ammar
1803f1d454 fixed bug in S^2 2023-11-17 11:58:55 +01:00
Abdallah Ammar
1e21d8ff56 fixed bug in Spin-GHF 2023-11-17 11:08:38 +01:00
Abdallah Ammar
6d485d364d fixed confl 2023-11-17 10:55:59 +01:00
Abdallah Ammar
5e93c8bcc4 v1 of test col 2023-11-17 10:54:53 +01:00
Abdallah Ammar
df72721855 v0 of collinearity matrix 2023-11-17 08:48:23 +01:00
d5e7be1500 fix scf convergence issues in RHF, UHF, ROHF and GHF 2023-11-17 00:26:44 +01:00
3e8b3ab6da more clean up in GHF print 2023-11-16 19:45:02 +01:00
0aabc1a5f4 clean up S^2 GHF 2023-11-16 19:38:32 +01:00
AbdAmmar
3f7c1f3982
Merge branch 'abd' into master 2023-11-16 15:52:06 +01:00
Pierre-Francois Loos
8a92a53e7c latest S2 version for abd 2023-11-16 13:51:43 +01:00
Pierre-Francois Loos
450672c825 saving work 2023-11-16 13:32:31 +01:00
Abdallah Ammar
d168ef88f4 fixed conf 2023-11-16 13:24:24 +01:00
AbdAmmar
1c422cdb19
Merge branch 'abd' into master 2023-11-16 12:50:34 +01:00
Abdallah Ammar
4300a2481c v0 of S 2023-11-16 12:38:00 +01:00
bfeb09d783 saving work 2023-11-15 22:32:45 +01:00
7a7f3888a2 S components for UHF 2023-11-15 21:58:32 +01:00
bf1eeb0b8e still working on GHF 2023-11-15 18:00:04 +01:00
11bdaf39b8 rename print GF2 2023-11-15 10:17:58 +01:00
5ccb8ebdc5 trying to fix collinearity test 2023-11-15 00:52:12 +01:00
d22ee6a560 remove silly warning in print 2023-11-14 22:00:23 +01:00
Pierre-Francois Loos
5ebe76056d working on collinearity test 2023-11-14 16:57:47 +01:00
Pierre-Francois Loos
ff8557b684 modify print in test 2023-11-14 14:31:27 +01:00
Pierre-Francois Loos
0bb137ed57 crGRPA 2023-11-14 13:50:53 +01:00
3318daf241 plenty of CC for GHF reference 2023-11-13 22:15:00 +01:00
ce57b4b494 OK with tests for now 2023-11-13 18:43:43 +01:00
594805d429 test in GT 2023-11-13 18:36:09 +01:00
976d2b0c54 saving work: test in GW 2023-11-13 17:39:30 +01:00
8a5e094278 include test in many different things... work on progress 2023-11-13 16:15:15 +01:00
Abdallah Ammar
8ba6e368fa added Sz, Sz^2 and S^2 for GHF 2023-11-13 09:13:58 +01:00
ae21a778c1 add more test in HF 2023-11-12 23:02:20 +01:00
09992dba9d full string print in test 2023-11-12 22:42:09 +01:00
78cb8f30b4 new molecules 2023-11-11 23:03:11 +01:00
436231df11 introduce test in MP and RPA 2023-11-11 23:00:00 +01:00
ef528e6a3c rename RMP routines and fix bug 2023-11-11 21:43:35 +01:00
38998f07fb working on test 2023-11-11 16:16:57 +01:00
e67faaf935 dump values 2023-11-11 12:03:09 +01:00
e212bd8666 dump test routine 2023-11-11 12:02:30 +01:00
a528f819b1 introducing test in HF routines 2023-11-11 10:21:00 +01:00
821265a7aa rename AOtoMO and MOtoAO 2023-11-10 17:22:51 +01:00
Pierre-Francois Loos
717138f363 starting cleaning up the unrestricted branch 2023-11-10 14:37:49 +01:00
ddb2ccfb54 fix ROHF 2023-11-09 23:23:00 +01:00
de2ace91fc bit of cleanup in qsUGW but still bug 2023-11-09 22:24:57 +01:00
77a54456e9 fix dipole bug in qsGW 2023-11-09 17:38:30 +01:00
193b99a856 more cleanup prints 2023-11-09 17:22:01 +01:00
2328204e92 cleanup prints 2023-11-09 17:04:15 +01:00