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mirror of https://github.com/pfloos/quack synced 2024-12-23 04:43:53 +01:00
Commit Graph

958 Commits

Author SHA1 Message Date
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
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