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quack
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934 Commits

Author SHA1 Message Date
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
Pierre-Francois Loos d7e059c330 remove useless routines in dBSE@GW 2023-07-21 10:47:36 +02:00
Pierre-Francois Loos d8678bfe4f fix bug in dBSE@GW 2023-07-21 10:45:10 +02:00
Pierre-Francois Loos 46ab457dc2 remove evDyn and cleanup dBSE@GW 2023-07-21 10:21:54 +02:00
Pierre-Francois Loos b53a1505be remove useless routines in utils 2023-07-20 22:17:47 +02:00
Pierre-Francois Loos e6d68ea534 remove static_screening 2023-07-20 22:09:12 +02:00
Pierre-Francois Loos 752edf29bf cleanup LR 2023-07-20 22:01:11 +02:00
Pierre-Francois Loos 6df119aaba move exchange 2023-07-20 21:54:31 +02:00
Pierre-Francois Loos 4e7cb25352 move exchange 2023-07-20 21:54:09 +02:00
Pierre-Francois Loos 5f0fad74d4 remove QP_roots 2023-07-20 21:51:58 +02:00
Pierre-Francois Loos 600eb557b2 remove plot_GW 2023-07-20 21:50:41 +02:00
Pierre-Francois Loos 3103f786d6 fix bug 2023-07-20 16:03:09 +02:00
Pierre-Francois Loos 7d0541778b rename kernel routines 2023-07-20 15:54:24 +02:00
Pierre-Francois Loos 63ab549f6b ppLR in GTpp and GW 2023-07-20 14:59:02 +02:00
Pierre-Francois Loos 11794c6625 ok with linear response 2023-07-20 12:37:54 +02:00
Pierre-Francois Loos ba40c9bdb8 remove XBSE 2023-07-19 11:40:22 +02:00
Pierre-Francois Loos ac0b9336df clean up LR in GW mess 2023-07-19 11:03:55 +02:00
Pierre-Francois Loos 0b72047ab3 phLR in GTeh 2023-07-18 22:17:42 +02:00
Pierre-Francois Loos e150460d22 missing files 2023-07-18 15:07:39 +02:00
Pierre-Francois Loos 7b06e8ea50 fix bug in dSigmaC 2023-07-18 15:07:07 +02:00
Pierre-Francois Loos 1b839647e3 remove COHSEX and modify phLR in GW routines 2023-07-18 15:00:16 +02:00
Pierre-Francois Loos a2c38aa03b remove COHSEX and modify phLR in GW routines 2023-07-18 14:59:18 +02:00
Pierre-Francois Loos 092a3f5e6d OK with LR in RPA routines 2023-07-18 11:53:38 +02:00
Pierre-Francois Loos 266be65f2e OK for ppLR 2023-07-18 09:59:25 +02:00
Pierre-Francois Loos 65ddd8df20 remove MO.dat 2023-07-18 09:20:07 +02:00
Pierre-Francois Loos 608a62dd6a remove construction of matrices in ppRPA 2023-07-17 23:05:49 +02:00
Pierre-Francois Loos 91954dba8d remove so GT routines 2023-07-17 22:31:28 +02:00
Pierre-Francois Loos 8c0a682aed rename ACFDT routines 2023-07-17 15:17:25 +02:00
Pierre-Francois Loos 1f8dcf8db5 rename ACFDT routines 2023-07-17 15:17:02 +02:00
Pierre-Francois Loos 760e5ebb8d clean up ppACFDT 2023-07-17 14:50:16 +02:00
Pierre-Francois Loos af6a2038d6 fix bug in MP module 2023-07-17 14:24:49 +02:00
Pierre-Francois Loos 95807231fe add MP module 2023-07-17 14:21:39 +02:00
Pierre-Francois Loos a2ab1fa782 remove MP2F12 2023-07-17 14:09:29 +02:00
Pierre-Francois Loos db1733088a renaming in HF and MP variables 2023-07-17 13:51:52 +02:00
Pierre-Francois Loos f7623c3ed6 remove read/write guess 2023-07-17 13:39:35 +02:00
Pierre-Francois Loos 62b9722256 remove read/write guess 2023-07-17 13:39:13 +02:00
Pierre-Francois Loos 2c7653b7bc add HF module 2023-07-17 13:35:24 +02:00
Pierre-Francois Loos ae540679cd more renaming 2023-07-12 23:16:37 +02:00
Pierre-Francois Loos 69faf94a4f renaming again 2023-07-12 22:56:20 +02:00
Pierre-Francois Loos 76bc19504d rename LR matrices 2023-07-12 22:37:04 +02:00
Pierre-Francois Loos 75415d2427 remove ADC 2023-07-12 22:12:28 +02:00
Pierre-Francois Loos d6eb90df47 moving calculations of Z in Sig 2023-07-12 14:13:45 +02:00
Pierre-Francois Loos d207fb5173 renaming LR routines and fix bug in Z GW 2023-07-12 13:34:10 +02:00
EnzoMonino 6e93f1f6bb add dynamic BSE2@GW 2023-07-10 14:50:16 +02:00
EnzoMonino 6d4199f989 add optimization in GF 2023-07-10 13:53:39 +02:00
EnzoMonino 06df6109fa add optimization in GT 2023-07-10 11:53:42 +02:00
EnzoMonino d93fbcb591 add optimization in BSE@GW 2023-07-10 11:36:45 +02:00
Pierre-Francois Loos b851d09c48 GF2 BSE2 rename 2023-07-04 12:07:38 +02:00
Pierre-Francois Loos d704b367bc rename more files 2023-07-04 11:56:00 +02:00
Pierre-Francois Loos 86ae96511b rename GW routines 2023-07-04 10:51:03 +02:00
Pierre-Francois Loos f90a679f0c rename GW routines 2023-07-04 10:44:20 +02:00
Pierre-Francois Loos 490dd13c0d remove SOSEX 2023-07-04 10:37:54 +02:00
Pierre-Francois Loos 812721e5d9 rename GTpp routines 2023-07-04 10:32:47 +02:00
Pierre-Francois Loos 2fc348ebe4 qsGTeh 2023-07-04 09:27:35 +02:00
Pierre-Francois Loos b701886e5c fix 2 bugs en GTeh 2023-07-04 08:29:16 +02:00
Pierre-Francois Loos 1110cd6319 evGTeh 2023-07-03 23:15:07 +02:00
Pierre-Francois Loos 4f3b3102d3 remove numgrid 2023-07-03 22:33:50 +02:00
Pierre-Francois Loos 5aff287039 remove eDFT 2023-07-03 14:41:46 +02:00
Pierre-Francois Loos 989e0b9bd8 remove qcaml for pyscf 2023-07-03 14:33:48 +02:00
Pierre-Francois Loos 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
Pierre-Francois Loos a8a8218798 ok with ehGT 2023-06-29 20:46:47 +02:00
Pierre-Francois Loos 3bab883de1 missing file 2023-06-29 18:56:01 +02:00
Pierre-Francois Loos 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
Pierre-Francois Loos fe8768470d remove in QuAcK 2023-04-12 22:30:28 +02:00
Pierre-Francois Loos 0746f2110a corrected 2023-04-12 22:30:06 +02:00
Pierre-Francois Loos f998fb3a13 remove self-screening correction 2023-04-12 22:29:10 +02:00
Pierre-Francois Loos 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
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
Pierre-Francois Loos c797967170 optimize memory in diagonalizations 2023-03-13 10:14:26 +01:00
Pierre-Francois Loos a1b4abf10a fix bug in BSE2@GW 2023-03-13 10:10:40 +01:00
Pierre-Francois Loos ab6a8c7357 fix reg in MP2 2023-01-12 10:20:12 +01:00
Pierre-Francois Loos e41097e8c2 reversing loops in HF 2022-12-10 09:03:28 +01:00
Antoine Marie b450829846 Merge branch 'master' of github.com:pfloos/QuAcK 2022-12-08 15:07:03 +01:00
Antoine Marie 8c1dcd96e1 change ordering of some loop to increase speed of qsGW 2022-12-08 15:06:18 +01:00
Pierre-Francois Loos c130e3a352 fix bug in CCGW 2022-12-06 09:15:32 +01:00
Pierre-Francois Loos ab2857b377 warning for FCI NYI 2022-12-01 09:45:30 +01:00
Pierre-Francois Loos bdbd201d6c remove MP2F12 2022-12-01 09:42:23 +01:00
Pierre-Francois Loos 196e4c917a introduce SRG regularizer in GF, GW, and GT and add option for reg MP2 2022-11-30 17:18:51 +01:00
Pierre-Francois Loos 61b9b9472c getting rid of G0W and GW0 2022-11-30 16:41:19 +01:00
Pierre-Francois Loos 733e2794ec BeO 2022-11-29 16:01:02 +01:00
Pierre-Francois Loos 0b56f97398 update DIIS in HF and qsGW 2022-11-29 14:47:51 +01:00
Pierre-Francois Loos 76a3b9cfff SRG qsGW 2022-11-29 12:11:09 +01:00
Pierre-Francois Loos 2a46cc4617 remove old methods and options 2022-11-29 09:54:18 +01:00
Pierre-Francois Loos 16fe319ef3 remove obselete routines 2022-11-29 09:35:50 +01:00
Pierre-Francois Loos 99aa500483 missing files for BSE2@GW 2022-11-28 15:21:05 +01:00
Pierre-Francois Loos d2082f55f8 implementation of BSE2@GW 2022-11-28 15:05:29 +01:00
Pierre-Francois Loos 5a561e0ed9 update eDFT module 2022-11-28 10:52:06 +01:00
Pierre-Francois Loos 68d95544ae clean up QuAcK 2022-11-08 15:38:46 +01:00
Pierre-Francois Loos b5499435ae numgrid install problem 2022-10-20 16:20:59 +02:00
Pierre-Francois Loos 37030fe797 CCGW 2022-10-13 21:20:37 +02:00