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quack
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934 Commits

Author SHA1 Message Date
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
Pierre-Francois Loos f9497363b2 CCGW 2022-09-29 16:01:02 +02:00
Pierre-Francois Loos 96621bd038 adding routines for MBPT vs CC 2022-09-28 16:09:09 +02:00
Pierre-Francois Loos 69bab74d81 EE-EOM-CCD 2022-09-27 16:43:24 +02:00
Pierre-Francois Loos 1f2f6634bb DIP- and DEA-EOM-CCD 2022-09-27 14:07:31 +02:00
Pierre-Francois Loos 68008e5738 working on ppBSE@GT 2022-09-09 21:48:50 +02:00
Pierre-Francois Loos 13ed518704 correct a few bugs in ppBSE 2022-08-17 16:53:59 +02:00
Pierre-Francois Loos 3acc640eee excitation vectors for ppRPA and ppBSE 2022-08-17 15:52:13 +02:00
Pierre-Francois Loos 68672a74b9 adding option for ppBSE 2022-08-17 14:38:00 +02:00
Pierre-Francois Loos 93564f350d ppBSE@G0W0 2022-08-17 14:32:14 +02:00
Pierre-Francois Loos 715c97a1e3 guess read implementation 2022-08-16 15:59:15 +02:00
Pierre-Francois Loos 20264ca56c fix bug in iterative dynamic correction 2022-08-15 09:49:57 +02:00
EnzoMonino f8880b24e1 qsUGT still not working 2022-02-25 11:33:13 +01:00
EnzoMonino 9f2bb3ba7d qsUGT 2022-02-25 09:40:39 +01:00
EnzoMonino cb0054c441 changed cutoff in ufG0W0 2022-02-18 16:29:17 +01:00
EnzoMonino 4ab817e39d evUGT working 2022-02-17 08:51:35 +01:00
EnzoMonino 31e9911797 evUGT not working yet 2022-02-16 22:24:43 +01:00
EnzoMonino a878fc6e3b UG0T0 2022-02-16 21:27:35 +01:00
EnzoMonino 907bb2aa78 evUGT 2022-02-16 13:29:22 +01:00
Pierre-Francois Loos 0b4abc2d91 fix merge 2022-02-15 20:15:21 +01:00
Pierre-Francois Loos 1dea272863 commit before enzo pull 2022-02-15 20:14:01 +01:00
EnzoMonino ab27723b51 UG0T0 2022-02-15 14:08:11 +01:00
EnzoMonino 86f501cb78 ppURPA 2022-02-15 13:51:18 +01:00
EnzoMonino d4c50fa39e print_UG0T0.f90 2022-02-08 13:45:13 +01:00
EnzoMonino d922666173 UG0T0 2022-02-08 11:57:15 +01:00
Pierre-Francois Loos 15a04fd253 merge with Clotilde 2022-02-07 10:48:46 +01:00
Pierre-Francois Loos 036c8bda26 merge with Clotilde 2022-02-07 10:48:22 +01:00
Clotilde Marut 7c092f6f6a Merge branch 'master' of github.com:pfloos/quack 2022-02-07 10:47:34 +01:00
Clotilde Marut 8c7b8213fc add CC-B88 2022-02-07 10:47:15 +01:00
EnzoMonino 60e12c091a Merge branch 'master' of https://github.com/pfloos/QuAcK 2022-02-07 10:47:03 +01:00
EnzoMonino 2325131fb0 UG0T0 2022-02-07 10:46:43 +01:00
Clotilde Marut 82fd7c5fb4 merge with T2 2022-02-07 10:45:18 +01:00
Clotilde Marut 5b436558ed CC-B88 kappa in DD and many other things 2022-02-07 10:40:50 +01:00
Pierre-Francois Loos 21c1ceb975 fix ACFDT for Tmatrix 2022-02-03 10:05:58 +01:00
Pierre-Francois Loos 03f41ef20c level shift and proper guess 2022-02-02 15:06:51 +01:00
Pierre-Francois Loos a1e81ab7e5 clean BSE2 2022-02-01 11:42:31 +01:00
Pierre-Francois Loos eca248d34d remove print 2022-01-31 13:41:07 +01:00
Pierre-Francois Loos f7718c8ab1 clean linear response and static BSE2 kernel 2022-01-31 13:19:42 +01:00
EnzoMonino 23e520cea9 ppURPA cleaner 2022-01-29 13:51:06 +01:00
EnzoMonino 0924ce1b3d clean ppURPA 2022-01-29 11:47:35 +01:00
Pierre-Francois Loos df5345e570 spinorbital BSE@G0T0 2022-01-26 13:05:16 +01:00
Pierre-Francois Loos 0f7cde9766 fix bug in eDFT rcond not initialized 2022-01-24 10:29:27 +01:00
Pierre-Francois Loos 2fa1010fd9 fix bug linGF 2022-01-17 15:15:27 +01:00
Pierre-Francois Loos 0196fc3a4e fix bug in UHF 2022-01-17 15:12:45 +01:00
Pierre-Francois Loos 16431bcd33 ufG0W0 2022-01-17 08:02:11 +01:00
Pierre-Francois Loos 23c7dfdf08 B part of dBSE@GT 2022-01-12 09:18:35 +01:00
Pierre-Francois Loos 96e4f15aeb B part of dBSE@GT 2022-01-12 09:17:39 +01:00
Pierre-Francois Loos fc0f9bb5f0 dynamic BSE@GT 2022-01-11 15:23:43 +01:00
Pierre-Francois Loos 978e8b6a2c OK with BSE@GT 2022-01-09 23:13:17 +01:00
Pierre-Francois Loos 695b407335 OK with BSE@GT 2022-01-09 23:12:21 +01:00
Pierre-Francois Loos d790d95c4d fix bugs in print in UKS 2022-01-08 13:59:45 +01:00
Pierre-Francois Loos 41d160d1d6 fix sign in GM@GT 2022-01-07 15:14:00 +01:00
Pierre-Francois Loos 909777c458 rename routine in HF 2022-01-07 09:56:30 +01:00
Pierre-Francois Loos 0cdf014817 fix bug GM@GT 2022-01-07 09:37:11 +01:00
Pierre-Francois Loos 16066f96d8 rename routines in eDFT 2022-01-07 09:13:38 +01:00
Pierre-Francois Loos d51f99671d problem with rcond in DIIS fixed 2022-01-06 22:36:30 +01:00
Pierre-Francois Loos c93ae70805 fix bug in regularized self energy 2022-01-06 22:13:45 +01:00
Pierre-Francois Loos baff46e4db regularized self-energy in UGW 2022-01-06 22:10:53 +01:00
Pierre-Francois Loos c21864c34c regularized self-energy in qsGW and evGW 2022-01-06 22:02:10 +01:00
Pierre-Francois Loos 3d4ef5bece fix bug in GF 2022-01-06 21:41:12 +01:00
Pierre-Francois Loos e1f67c94d4 GM in GT 2022-01-06 13:48:15 +01:00
Clotilde Marut 7fb569aa49 Merge branch 'master' of github.com:pfloos/quack 2022-01-06 11:35:57 +01:00
Pierre-Francois Loos cfb0d4c92c print LZ 2022-01-06 11:35:52 +01:00
Clotilde Marut 3c39e0aa3a fix conflicts 2022-01-06 11:20:49 +01:00
Pierre-Francois Loos 94a4a2937c fix probleme HOMO/LUMO 2022-01-06 11:18:34 +01:00
Clotilde Marut 2c86a41d0d safety commit 2022-01-06 11:18:07 +01:00
Pierre-Francois Loos 310f4ab132 problem print HOMO/LUMO 2022-01-06 10:23:48 +01:00
Pierre-Francois Loos 3ecf94bbc9 debugging BSE@GT 2022-01-05 12:46:59 +01:00
Pierre-Francois Loos f6270a0ba5 CID and CISD 2022-01-04 11:39:33 +01:00
Pierre-Francois Loos 3cf1159cf0 unrestricted boolean in QuAcK 2022-01-02 17:14:10 +01:00
Pierre-Francois Loos c7d353de18 rename files in GT 2022-01-02 10:25:19 +01:00
Pierre-Francois Loos 97c274a4f1 rename files in GT 2022-01-02 10:24:30 +01:00
EnzoMonino d6ee3863da ppURPA 2021-12-31 12:49:13 +01:00
Pierre-Francois Loos 2a5d6892b8 BSE@GT potentially correct 2021-12-21 13:49:41 +01:00
Pierre-Francois Loos de2c45ab70 fix bug 2021-12-17 15:42:16 +01:00
Pierre-Francois Loos cdf7148606 renormalized GT 2021-12-17 13:51:12 +01:00
Pierre-Francois Loos 02f7a03385 regularized GF2 2021-12-17 13:36:26 +01:00
Pierre-Francois Loos 203ce9541c regularized GW 2021-12-17 11:41:40 +01:00
Clotilde Marut 187c8a791c Merge branch 'master' of github.com:pfloos/quack 2021-12-16 21:43:35 +01:00
Clotilde Marut 2b58358681 eDFT code OK 2021-12-16 21:42:58 +01:00
Pierre-Francois Loos d24b729fc3 regularized GW 2021-12-16 15:19:44 +01:00
Pierre-Francois Loos a64bdce3c4 regularized GW 2021-12-16 14:47:13 +01:00
Pierre-Francois Loos 50d22777e9 regularized MP2 2021-12-16 14:25:09 +01:00
Pierre-Francois Loos e006fb5a01 regularized MP2 2021-12-16 14:24:02 +01:00
EnzoMonino 55187b39c4 ppURPA updates 2021-12-16 12:28:28 +01:00
EnzoMonino 5d5824ce14 ppURPA 2021-12-15 11:41:06 +01:00
Pierre-Francois Loos fcf46af600 modif QuAcK for ppURPA 2021-12-13 14:30:49 +01:00
Pierre-Francois Loos 3d3806da64 ppURPA 2021-12-13 14:28:05 +01:00
Pierre-Francois Loos 1dfee1e9fa set Fermi energy to zero in pp 2021-12-13 11:40:16 +01:00
Pierre-Francois Loos 1de6de072e Ncentered version of DD 2021-12-07 09:57:09 +01:00
Pierre-Francois Loos 20dc79e533 fix bug in LZc 2021-12-07 09:41:14 +01:00
Pierre-Francois Loos bbe1c4b2ff fix N-centered 2021-12-06 15:27:39 +01:00
Clotilde Marut c14f6c9aa1 CC modifs 2021-12-06 10:03:28 +01:00
Pierre-Francois Loos c90c95e03d OK with eDFT 2021-12-01 11:18:12 +01:00
Pierre-Francois Loos df0ee9e46f OK with eDFT 2021-12-01 11:17:48 +01:00
Pierre-Francois Loos 13185c8b64 individual energies are working 2021-12-01 10:54:51 +01:00
Pierre-Francois Loos 1b6e7e9e0f looking for bug 2021-11-30 13:43:37 +01:00
Pierre-Francois Loos f1bb7b3d86 more clean up 2021-11-30 09:37:53 +01:00
Pierre-Francois Loos bde367c451 more clean up 2021-11-30 09:36:22 +01:00
Pierre-Francois Loos f00215d9ad more clean up 2021-11-30 09:35:04 +01:00
Pierre-Francois Loos c711a7e216 remove R subroutines and GOK 2021-11-30 09:30:55 +01:00