LCPQ
/
quack
mirror of https://github.com/pfloos/quack
4
1
Fork 0
Code Releases Activity
1,061 Commits 5 Branches 1 Tag 18 MiB
Commit Graph

934 Commits

Author SHA1 Message Date
Pierre-Francois Loos 0bb137ed57 crGRPA 2023-11-14 13:50:53 +01:00
Pierre-Francois Loos 3318daf241 plenty of CC for GHF reference 2023-11-13 22:15:00 +01:00
Pierre-Francois Loos ce57b4b494 OK with tests for now 2023-11-13 18:43:43 +01:00
Pierre-Francois Loos 594805d429 test in GT 2023-11-13 18:36:09 +01:00
Pierre-Francois Loos 976d2b0c54 saving work: test in GW 2023-11-13 17:39:30 +01:00
Pierre-Francois Loos 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
Pierre-Francois Loos ae21a778c1 add more test in HF 2023-11-12 23:02:20 +01:00
Pierre-Francois Loos 09992dba9d full string print in test 2023-11-12 22:42:09 +01:00
Pierre-Francois Loos 78cb8f30b4 new molecules 2023-11-11 23:03:11 +01:00
Pierre-Francois Loos 436231df11 introduce test in MP and RPA 2023-11-11 23:00:00 +01:00
Pierre-Francois Loos ef528e6a3c rename RMP routines and fix bug 2023-11-11 21:43:35 +01:00
Pierre-Francois Loos 38998f07fb working on test 2023-11-11 16:16:57 +01:00
Pierre-Francois Loos e67faaf935 dump values 2023-11-11 12:03:09 +01:00
Pierre-Francois Loos e212bd8666 dump test routine 2023-11-11 12:02:30 +01:00
Pierre-Francois Loos a528f819b1 introducing test in HF routines 2023-11-11 10:21:00 +01:00
Pierre-Francois Loos 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
Pierre-Francois Loos ddb2ccfb54 fix ROHF 2023-11-09 23:23:00 +01:00
Pierre-Francois Loos de2ace91fc bit of cleanup in qsUGW but still bug 2023-11-09 22:24:57 +01:00
Pierre-Francois Loos 77a54456e9 fix dipole bug in qsGW 2023-11-09 17:38:30 +01:00
Pierre-Francois Loos 193b99a856 more cleanup prints 2023-11-09 17:22:01 +01:00
Pierre-Francois Loos 2328204e92 cleanup prints 2023-11-09 17:04:15 +01:00
Pierre-Francois Loos 068d88aa06 modifs print qsGW 2023-11-09 09:37:21 +01:00
Pierre-Francois Loos 60b214a560 rename GW routines 2023-11-09 09:03:56 +01:00
Pierre-Francois Loos 76646f3c4b minor edit in qsUGW which does not work 2023-11-08 23:10:34 +01:00
Pierre-Francois Loos 39d58d9eb5 AO <-> MO modifs 2023-11-08 22:59:13 +01:00
Pierre-Francois Loos 94cc75309e AO <-> MO modifs 2023-11-08 22:58:55 +01:00
Pierre-Francois Loos 67f8fcd0da print qsGGW 2023-11-08 21:24:56 +01:00
Pierre-Francois Loos 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
Pierre-Francois Loos 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
Pierre-Francois Loos 849bb698f1 ok for now with search 2023-11-04 16:59:54 +01:00
Pierre-Francois Loos 925dc64bc8 RHF, UHF, and GHF search seem to work 2023-11-04 15:43:01 +01:00
Pierre-Francois Loos 7847710059 GHF search 2023-11-04 15:17:39 +01:00
Pierre-Francois Loos 67abf13740 RHF earch seems to work 2023-11-04 12:02:38 +01:00
Pierre-Francois Loos 3b958f5610 HF solution search 2023-11-03 19:48:12 +01:00
Pierre-Francois Loos 17ce993aa2 RHF search 2023-11-03 15:56:18 +01:00
Pierre-Francois Loos 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
Pierre-Francois Loos c7093e0c2c BSE@GHF 2023-10-26 23:28:53 +02:00
Pierre-Francois Loos 7e08e6abbd GMP2 2023-10-26 22:24:22 +02:00
Pierre-Francois Loos 5bf12265b5 S^2 in GHF 2023-10-26 22:07:55 +02:00
Pierre-Francois Loos 9d28c496b9 print GHF 2023-10-26 21:32:34 +02:00
Pierre-Francois Loos 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
Pierre-Francois Loos 61261fbcef saving work in GHF 2023-10-26 12:13:03 +02:00
Pierre-Francois Loos 90508131e3 working on GHF 2023-10-26 09:35:48 +02:00
Pierre-Francois Loos e6e46c36a5 GHF under progress 2023-10-25 23:05:08 +02:00
Pierre-Francois Loos 0b892dbe31 restructuration QuAcK for restricted and unrestricted branches 2023-10-25 21:38:20 +02:00
Pierre-Francois Loos 4d8b25dfea add QP search in UG0W0 and evUGW 2023-10-25 13:19:21 +02:00
Pierre-Francois Loos 1be31c72f4 fix for real bug in AOtoMO transform for unrestricted case 2023-10-25 10:38:29 +02:00
Pierre-Francois Loos 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
Pierre-Francois Loos 83e5c9b07c fix bug in UG0W0 2023-10-23 21:36:07 +02:00
Antoine Marie 120377f611 new LR convention in SRG-qsGW 2023-10-04 16:07:29 +02:00
Pierre-Francois Loos be16946f90 eta is internal parameter in plots 2023-10-04 08:41:54 +02:00
Pierre-Francois Loos 28e8b5c2cc remove ROpCCD 2023-10-02 21:54:10 +02:00
Pierre-Francois Loos 665f494dd5 fix QP graph everywhere 2023-10-02 21:45:02 +02:00
Pierre-Francois Loos 354afba786 fix QP graph everywhere 2023-10-02 21:41:37 +02:00
Pierre-Francois Loos 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
Pierre-Francois Loos 76db32142b more clean up 2023-09-07 22:28:47 +02:00
Pierre-Francois Loos a3bff66372 change update of GF2 denominator 2023-09-07 15:37:19 +02:00
Pierre-Francois Loos 40c36b1af3 fix print in QP search 2023-09-07 14:15:31 +02:00
Pierre-Francois Loos c8c95ff439 modify lin vs qp solutions 2023-09-07 14:01:58 +02:00
Pierre-Francois Loos 4eaf01c81a fix typo in ROHF print 2023-09-06 13:23:25 +02:00
Pierre-Francois Loos a18dfa5545 OK with ROHF 2023-09-06 13:19:49 +02:00
Pierre-Francois Loos 66913f9a37 OK with ROHF 2023-09-06 13:16:44 +02:00
Pierre-Francois Loos 4e057b71f5 print ROHF 2023-09-06 12:22:53 +02:00
Pierre-Francois Loos 07208d9b68 remove pCCDso 2023-09-06 11:19:01 +02:00
Pierre-Francois Loos 00049621ff fix bug in ROHF 2023-09-06 09:50:29 +02:00
Pierre-Francois Loos 99cbd0e95d ROHF not yet debugged 2023-09-05 17:23:40 +02:00
Pierre-Francois Loos c046bc277c more clean up in QP root search 2023-08-24 12:14:07 +02:00
Pierre-Francois Loos 7b30127e21 fix plot mistake 2023-08-24 11:57:19 +02:00
Pierre-Francois Loos e19e870805 fix root search in GTpp and plot routine 2023-08-24 11:46:45 +02:00
Pierre-Francois Loos 9f7a9f5c21 fix plot mistake 2023-08-24 11:18:12 +02:00
Pierre-Francois Loos 7efca56054 plotting routines 2023-08-24 00:02:23 +02:00
Pierre-Francois Loos b96f11ad2d fix bug in sc eh T-matrix modules 2023-08-23 16:04:00 +02:00
Pierre-Francois Loos 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
Pierre-Francois Loos 9e65d4a090 cleaning prints and fix bug in regularization 2023-08-01 21:32:57 +02:00
Pierre-Francois Loos e02624c646 regularization in GF2 2023-08-01 17:38:35 +02:00
Pierre-Francois Loos f3f97a1daf kappa in reg 2023-08-01 17:18:10 +02:00
Pierre-Francois Loos f3f2135074 GT regularization 2023-08-01 17:15:44 +02:00
Pierre-Francois Loos 9b48d07f26 GTeh regularization 2023-08-01 17:00:03 +02:00
Pierre-Francois Loos 01d8e28ca2 fixing GW regularization 2023-08-01 16:30:41 +02:00
Pierre-Francois Loos 0dfa3b0071 clean up in RPA 2023-07-31 16:01:12 +02:00
Pierre-Francois Loos 29f3312cfc remove useless routines 2023-07-31 14:47:09 +02:00
Pierre-Francois Loos 5620965a87 merge self-energy and Z in UGTpp 2023-07-31 09:23:43 +02:00
Pierre-Francois Loos e409b30699 fix printing bug 2023-07-30 22:14:28 +02:00
Pierre-Francois Loos 2d61eaa29f clean up UGW 2023-07-30 22:01:44 +02:00
Pierre-Francois Loos 76230b7990 cleanup read_methods 2023-07-29 09:28:22 +02:00
Pierre-Francois Loos 6c4c526995 cleanup QuAcK main module 2023-07-29 09:24:55 +02:00
Pierre-Francois Loos 54adecd2a5 more cleanup 2023-07-28 15:01:14 +02:00
Pierre-Francois Loos 49fedf3307 more cleanup 2023-07-28 15:00:17 +02:00
Pierre-Francois Loos 68e6f02ae2 clean print excitations 2023-07-28 14:35:14 +02:00
Pierre-Francois Loos 4576ee06c3 rename LR routines 2023-07-28 14:14:35 +02:00
Pierre-Francois Loos 9c7725a0d9 more UGW renaming 2023-07-27 22:07:02 +02:00
Pierre-Francois Loos eee5f6bac8 rename UGW routines 2023-07-27 21:59:18 +02:00
Pierre-Francois Loos 6b56acf66b updating Z in QP roots 2023-07-27 21:23:40 +02:00
Pierre-Francois Loos 4fec6e88f5 clean up GTpp 2023-07-27 19:17:20 +02:00
Pierre-Francois Loos ee0cb0fd6a fix root search 2023-07-27 17:43:18 +02:00
Pierre-Francois Loos 044058ac66 root search for GTeh 2023-07-27 16:43:15 +02:00
Pierre-Francois Loos 866ed94153 add S2 2023-07-27 11:38:56 +02:00
Pierre-Francois Loos d738e335ba clean up 2023-07-27 11:38:38 +02:00
Pierre-Francois Loos 0a212628c3 fix memory leaks in ppBSE 2023-07-27 10:11:35 +02:00
Pierre-Francois Loos 91c6e7db40 ppBSE2@GF2 2023-07-25 10:46:56 +02:00
Pierre-Francois Loos 412e49f643 fix bug in ppBSE@GW 2023-07-24 22:40:00 +02:00
Pierre-Francois Loos 2ecc80a278 dynamic ppBSE@GW 2023-07-24 22:34:52 +02:00
Pierre-Francois Loos b53f18fa79 ppBSE dynamic kernel B and D 2023-07-24 21:46:03 +02:00
Pierre-Francois Loos c0da089370 ppBSE dynamic kernel B and D 2023-07-24 21:45:51 +02:00
Pierre-Francois Loos d601d16dc5 ppBSE dynamic kernel C 2023-07-24 15:21:21 +02:00
Pierre-Francois Loos f0dda32d67 ppBSE kernel 2023-07-24 15:01:54 +02:00
Pierre-Francois Loos 991e975f86 ppBSE@GF2 static kernels 2023-07-24 13:57:56 +02:00
Pierre-Francois Loos 2aa079ceb0 ppBSE@GF2 B block 2023-07-24 13:38:18 +02:00
Pierre-Francois Loos 4bb6dd20c5 ppBSE@GF2 C and D blocks 2023-07-24 13:02:24 +02:00
Pierre-Francois Loos bd6fdf87f1 remove ERI_AO in GW GT 2023-07-23 23:10:57 +02:00
Pierre-Francois Loos 53ac297aa0 rename n_diis in max_diis in read_options 2023-07-23 22:05:38 +02:00
Pierre-Francois Loos 4de7d1882d fix bug in HF diis 2023-07-23 22:03:42 +02:00
Pierre-Francois Loos eb59072a2c cleanup 2023-07-23 18:03:15 +02:00
Pierre-Francois Loos f515261c88 GT and GW modules 2023-07-23 17:41:44 +02:00
Pierre-Francois Loos aa1d3c90bc module GF 2023-07-23 11:58:18 +02:00
Pierre-Francois Loos ed08450661 RPA module 2023-07-23 11:16:42 +02:00
Pierre-Francois Loos d91f343713 fix bug in CI module 2023-07-23 10:40:39 +02:00
Pierre-Francois Loos f5f34d9668 CI module 2023-07-23 10:29:24 +02:00
Pierre-Francois Loos 75f4839725 create CC module 2023-07-22 22:19:46 +02:00
Pierre-Francois Loos b5ccfb734a remove Vxc and SigX and rename routines in UGT 2023-07-22 21:40:19 +02:00
Pierre-Francois Loos 1ea1d49a4e rename UGF routines 2023-07-22 21:02:59 +02:00
Pierre-Francois Loos 3a18f3e28a rename UAC routines 2023-07-22 19:41:45 +02:00
Pierre-Francois Loos 09e04f3f53 bug in qsGW 2023-07-22 11:49:06 +02:00
Pierre-Francois Loos b010c872fc remove COHSEX completely 2023-07-21 22:54:53 +02:00
Pierre-Francois Loos 34fb993302 clean up GTeh 2023-07-21 20:38:49 +02:00
Pierre-Francois Loos c476b258ff rename ULR routines 2023-07-21 13:04:29 +02:00
Pierre-Francois Loos 5660146de5 clean up GW and GT 2023-07-21 12:30:29 +02:00
Pierre-Francois Loos 1d9725546d fix bug in ppBSE 2023-07-21 12:00:08 +02:00
Pierre-Francois Loos d11bebafe1 fix bug in non-TDA dBSE@GW 2023-07-21 11:28:12 +02:00
Pierre-Francois Loos 6cc9802d00 include B term in phBSE2@GW 2023-07-21 11:18:00 +02:00