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mirror of https://github.com/pfloos/quack synced 2024-12-22 20:34:46 +01:00
Commit Graph

1095 Commits

Author SHA1 Message Date
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
068d88aa06 modifs print qsGW 2023-11-09 09:37:21 +01:00
60b214a560 rename GW routines 2023-11-09 09:03:56 +01:00
76646f3c4b minor edit in qsUGW which does not work 2023-11-08 23:10:34 +01:00
39d58d9eb5 AO <-> MO modifs 2023-11-08 22:59:13 +01:00
94cc75309e AO <-> MO modifs 2023-11-08 22:58:55 +01:00
67f8fcd0da print qsGGW 2023-11-08 21:24:56 +01:00
d04eb0950e working on qsGGW 2023-11-08 15:44:06 +01:00
Pierre-Francois Loos
8fd6f6361e adding qsGGW 2023-11-08 10:49:26 +01:00
9aa5891f60 modifs HF prints 2023-11-08 10:48:54 +01:00
Pierre-Francois Loos
9fcd61c62e exp rot in UHF search as well 2023-11-07 16:47:34 +01:00
Pierre-Francois Loos
b794290c96 fix bug in GHF search 2023-11-07 16:11:01 +01:00
Pierre-Francois Loos
66f6890082 routines for exponential of matrices 2023-11-07 10:25:52 +01:00
Pierre-Francois Loos
8554099673 add ENuc in print of HF search 2023-11-06 11:57:09 +01:00
Pierre-Francois Loos
2b5a08fd87 fix ufG0W0 2023-11-06 11:07:20 +01:00
849bb698f1 ok for now with search 2023-11-04 16:59:54 +01:00
925dc64bc8 RHF, UHF, and GHF search seem to work 2023-11-04 15:43:01 +01:00
7847710059 GHF search 2023-11-04 15:17:39 +01:00
67abf13740 RHF earch seems to work 2023-11-04 12:02:38 +01:00
3b958f5610 HF solution search 2023-11-03 19:48:12 +01:00
17ce993aa2 RHF search 2023-11-03 15:56:18 +01:00
1c41994006 scaling down the eigenvalues in stability analysis 2023-11-03 14:17:30 +01:00
Pierre-Francois Loos
450730a5af add missing file 2023-11-03 14:10:41 +01:00
Pierre-Francois Loos
7d9e68287c cleanup a bit for SRGGW 2023-11-02 16:57:45 +01:00
Pierre-Francois Loos
ffe8065339 fix GM correlation energy in SRG 2023-11-02 16:53:07 +01:00
Pierre-Francois Loos
4c9841c5cd evGGF2 and evGGW 2023-10-27 13:56:53 +02:00
Pierre-Francois Loos
a60aa8d8ee GMP3 and GG0F2 2023-10-27 13:35:10 +02:00
c7093e0c2c BSE@GHF 2023-10-26 23:28:53 +02:00
7e08e6abbd GMP2 2023-10-26 22:24:22 +02:00
5bf12265b5 S^2 in GHF 2023-10-26 22:07:55 +02:00
9d28c496b9 print GHF 2023-10-26 21:32:34 +02:00
16f7366e36 cleaning GHF code 2023-10-26 19:27:30 +02:00
Pierre-Francois Loos
5b8c0d542c post-GHF methods 2023-10-26 18:00:16 +02:00
Pierre-Francois Loos
7578468081 first draft of GHF code 2023-10-26 14:01:15 +02:00
61261fbcef saving work in GHF 2023-10-26 12:13:03 +02:00
90508131e3 working on GHF 2023-10-26 09:35:48 +02:00
e6e46c36a5 GHF under progress 2023-10-25 23:05:08 +02:00
0b892dbe31 restructuration QuAcK for restricted and unrestricted branches 2023-10-25 21:38:20 +02:00
4d8b25dfea add QP search in UG0W0 and evUGW 2023-10-25 13:19:21 +02:00
1be31c72f4 fix for real bug in AOtoMO transform for unrestricted case 2023-10-25 10:38:29 +02:00
5d0441e850 fix bug in qsUGW and evUGW 2023-10-25 00:05:17 +02:00
Pierre-Francois Loos
1084fcebea fix bug... maybe 2023-10-24 17:03:41 +02:00
Pierre-Francois Loos
95a3715a3f fix UHF 2023-10-24 14:39:02 +02:00
83e5c9b07c fix bug in UG0W0 2023-10-23 21:36:07 +02:00
120377f611 new LR convention in SRG-qsGW 2023-10-04 16:07:29 +02:00
be16946f90 eta is internal parameter in plots 2023-10-04 08:41:54 +02:00
28e8b5c2cc remove ROpCCD 2023-10-02 21:54:10 +02:00
665f494dd5 fix QP graph everywhere 2023-10-02 21:45:02 +02:00
354afba786 fix QP graph everywhere 2023-10-02 21:41:37 +02:00
cf3b2cba58 fix QP graph in GW 2023-10-02 21:37:25 +02:00
Pierre-Francois Loos
9252fdd14c typo phBSE dynamic B block 2023-09-14 14:37:37 +02:00
76db32142b more clean up 2023-09-07 22:28:47 +02:00
a3bff66372 change update of GF2 denominator 2023-09-07 15:37:19 +02:00
40c36b1af3 fix print in QP search 2023-09-07 14:15:31 +02:00
c8c95ff439 modify lin vs qp solutions 2023-09-07 14:01:58 +02:00
4eaf01c81a fix typo in ROHF print 2023-09-06 13:23:25 +02:00
a18dfa5545 OK with ROHF 2023-09-06 13:19:49 +02:00
66913f9a37 OK with ROHF 2023-09-06 13:16:44 +02:00
4e057b71f5 print ROHF 2023-09-06 12:22:53 +02:00
07208d9b68 remove pCCDso 2023-09-06 11:19:01 +02:00
00049621ff fix bug in ROHF 2023-09-06 09:50:29 +02:00
99cbd0e95d ROHF not yet debugged 2023-09-05 17:23:40 +02:00
c046bc277c more clean up in QP root search 2023-08-24 12:14:07 +02:00
7b30127e21 fix plot mistake 2023-08-24 11:57:19 +02:00
e19e870805 fix root search in GTpp and plot routine 2023-08-24 11:46:45 +02:00
9f7a9f5c21 fix plot mistake 2023-08-24 11:18:12 +02:00
7efca56054 plotting routines 2023-08-24 00:02:23 +02:00
b96f11ad2d fix bug in sc eh T-matrix modules 2023-08-23 16:04:00 +02:00
f631f1711b modify print in GTeh 2023-08-22 22:30:11 +02:00
Antoine Marie
c4a01b8a12 switch back compiler 2023-08-21 10:57:17 +02:00
Antoine Marie
ddb24ecf99 fixing openmp bugs and some warning 2023-08-21 10:54:33 +02:00
9e65d4a090 cleaning prints and fix bug in regularization 2023-08-01 21:32:57 +02:00
e02624c646 regularization in GF2 2023-08-01 17:38:35 +02:00
f3f97a1daf kappa in reg 2023-08-01 17:18:10 +02:00
f3f2135074 GT regularization 2023-08-01 17:15:44 +02:00
9b48d07f26 GTeh regularization 2023-08-01 17:00:03 +02:00
01d8e28ca2 fixing GW regularization 2023-08-01 16:30:41 +02:00
0dfa3b0071 clean up in RPA 2023-07-31 16:01:12 +02:00
29f3312cfc remove useless routines 2023-07-31 14:47:09 +02:00
5620965a87 merge self-energy and Z in UGTpp 2023-07-31 09:23:43 +02:00
e409b30699 fix printing bug 2023-07-30 22:14:28 +02:00
2d61eaa29f clean up UGW 2023-07-30 22:01:44 +02:00
76230b7990 cleanup read_methods 2023-07-29 09:28:22 +02:00
6c4c526995 cleanup QuAcK main module 2023-07-29 09:24:55 +02:00
54adecd2a5 more cleanup 2023-07-28 15:01:14 +02:00
49fedf3307 more cleanup 2023-07-28 15:00:17 +02:00
68e6f02ae2 clean print excitations 2023-07-28 14:35:14 +02:00
4576ee06c3 rename LR routines 2023-07-28 14:14:35 +02:00
9c7725a0d9 more UGW renaming 2023-07-27 22:07:02 +02:00
eee5f6bac8 rename UGW routines 2023-07-27 21:59:18 +02:00
6b56acf66b updating Z in QP roots 2023-07-27 21:23:40 +02:00
4fec6e88f5 clean up GTpp 2023-07-27 19:17:20 +02:00
ee0cb0fd6a fix root search 2023-07-27 17:43:18 +02:00
044058ac66 root search for GTeh 2023-07-27 16:43:15 +02:00
866ed94153 add S2 2023-07-27 11:38:56 +02:00
d738e335ba clean up 2023-07-27 11:38:38 +02:00
0a212628c3 fix memory leaks in ppBSE 2023-07-27 10:11:35 +02:00
91c6e7db40 ppBSE2@GF2 2023-07-25 10:46:56 +02:00
412e49f643 fix bug in ppBSE@GW 2023-07-24 22:40:00 +02:00
2ecc80a278 dynamic ppBSE@GW 2023-07-24 22:34:52 +02:00
b53f18fa79 ppBSE dynamic kernel B and D 2023-07-24 21:46:03 +02:00
c0da089370 ppBSE dynamic kernel B and D 2023-07-24 21:45:51 +02:00
d601d16dc5 ppBSE dynamic kernel C 2023-07-24 15:21:21 +02:00
f0dda32d67 ppBSE kernel 2023-07-24 15:01:54 +02:00
991e975f86 ppBSE@GF2 static kernels 2023-07-24 13:57:56 +02:00
2aa079ceb0 ppBSE@GF2 B block 2023-07-24 13:38:18 +02:00
4bb6dd20c5 ppBSE@GF2 C and D blocks 2023-07-24 13:02:24 +02:00
bd6fdf87f1 remove ERI_AO in GW GT 2023-07-23 23:10:57 +02:00
53ac297aa0 rename n_diis in max_diis in read_options 2023-07-23 22:05:38 +02:00
4de7d1882d fix bug in HF diis 2023-07-23 22:03:42 +02:00
eb59072a2c cleanup 2023-07-23 18:03:15 +02:00
f515261c88 GT and GW modules 2023-07-23 17:41:44 +02:00
aa1d3c90bc module GF 2023-07-23 11:58:18 +02:00
ed08450661 RPA module 2023-07-23 11:16:42 +02:00
d91f343713 fix bug in CI module 2023-07-23 10:40:39 +02:00
f5f34d9668 CI module 2023-07-23 10:29:24 +02:00
75f4839725 create CC module 2023-07-22 22:19:46 +02:00
b5ccfb734a remove Vxc and SigX and rename routines in UGT 2023-07-22 21:40:19 +02:00
1ea1d49a4e rename UGF routines 2023-07-22 21:02:59 +02:00
3a18f3e28a rename UAC routines 2023-07-22 19:41:45 +02:00
09e04f3f53 bug in qsGW 2023-07-22 11:49:06 +02:00
b010c872fc remove COHSEX completely 2023-07-21 22:54:53 +02:00
34fb993302 clean up GTeh 2023-07-21 20:38:49 +02:00
c476b258ff rename ULR routines 2023-07-21 13:04:29 +02:00
5660146de5 clean up GW and GT 2023-07-21 12:30:29 +02:00
1d9725546d fix bug in ppBSE 2023-07-21 12:00:08 +02:00
d11bebafe1 fix bug in non-TDA dBSE@GW 2023-07-21 11:28:12 +02:00
6cc9802d00 include B term in phBSE2@GW 2023-07-21 11:18:00 +02:00
d7e059c330 remove useless routines in dBSE@GW 2023-07-21 10:47:36 +02:00
d8678bfe4f fix bug in dBSE@GW 2023-07-21 10:45:10 +02:00
46ab457dc2 remove evDyn and cleanup dBSE@GW 2023-07-21 10:21:54 +02:00
b53a1505be remove useless routines in utils 2023-07-20 22:17:47 +02:00
e6d68ea534 remove static_screening 2023-07-20 22:09:12 +02:00
752edf29bf cleanup LR 2023-07-20 22:01:11 +02:00
6df119aaba move exchange 2023-07-20 21:54:31 +02:00
4e7cb25352 move exchange 2023-07-20 21:54:09 +02:00
5f0fad74d4 remove QP_roots 2023-07-20 21:51:58 +02:00
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