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quack
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569 Commits

Author SHA1 Message Date
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
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
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 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 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 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 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 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 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 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 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 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 11703f2706 fix bug in LZc 2021-12-07 09:44:27 +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 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 329209cf9c commit before removing restricted obselete routines 2021-11-30 09:29:23 +01:00
Pierre-Francois Loos bd8e827c1c individual energies seems to work 2021-11-29 23:33:35 +01:00
Pierre-Francois Loos b9cf1fe6d5 individual energies seems to work 2021-11-29 23:32:49 +01:00
Pierre-Francois Loos 851ac5eb46 removing aCC_w 2021-11-29 13:21:45 +01:00
Pierre-Francois Loos ed05965399 commit b4 indiv energy 2021-11-29 13:11:01 +01:00
Clotilde Marut 73f1ffaad3 CC functional 2021-11-25 17:45:48 +01:00
Pierre-Francois Loos aadf942f83 curvature corrected functional revisited 2021-11-24 10:25:48 +01:00
Pierre-Francois Loos c379b80eac ACFDT for ppRPA 2021-11-18 13:34:08 +01:00
Pierre-Francois Loos 6f886a61a6 crossed ring ACFDT 2021-11-10 22:53:50 +01:00
Pierre-Francois Loos 23d7d83091 working on ACFDT for T-matrix 2021-11-10 22:41:40 +01:00
Pierre-Francois Loos 3dfc2c3526 crossed ring CC and RPA working 2021-11-10 14:47:26 +01:00
Pierre-Francois Loos cec0fe9205 working on RPA third channel 2021-11-10 09:42:30 +01:00
Pierre-Francois Loos e13c9866fb fix bug in T matrix 2021-11-08 16:45:29 +01:00
Pierre-Francois Loos 388db3ca6e HF individual energy working 2021-11-08 09:55:39 +01:00
Pierre-Francois Loos ac5955ab27 fix print in CCSD 2021-11-06 14:36:54 +01:00
Pierre-Francois Loos 52c224416f fix problem with threshold 2021-11-02 11:07:34 +01:00
Pierre-Francois Loos f95e0d4dfc forgot initialization 2021-11-02 10:57:41 +01:00
Pierre-Francois Loos dc2f8b054c fix bug in individual energies for VWN 2021-11-01 21:51:02 +01:00
Pierre-Francois Loos 95ae0073ee properly included SOSEX (still probably bugged) 2021-10-26 18:45:49 +02:00
Pierre-Francois Loos 954a33d07f fix bug 2021-10-26 11:42:50 +02:00
Pierre-Francois Loos 20281b2c8d 4-state eDFT 2021-10-25 12:20:25 +02:00
Pierre-Francois Loos 494204113b new version of SOSEX (need serious debugging) 2021-10-22 21:10:31 +02:00
Pierre-Francois Loos c4ac7f69e6 safer but slower orthogonalization in pp-RPA 2021-10-21 22:40:20 +02:00
Pierre-Francois Loos 7fd40afee5 ufBSE 2021-10-19 18:07:44 +02:00
Pierre-Francois Loos 87d4c8ac9a fixing bug in BSE@GT 2021-10-19 14:09:33 +02:00
Pierre-Francois Loos 871e657d08 AC@BSE@GT 2021-10-18 23:12:43 +02:00
Pierre-Francois Loos 22aeccb222 TDA in pp-RPA and GT 2021-10-18 22:05:26 +02:00
Pierre-Francois Loos 6f11f0909f clean up pp-RPA 2021-10-18 21:41:03 +02:00
Pierre-Francois Loos 27181b85e4 adding ufGW to methods 2021-10-18 21:11:01 +02:00
Pierre-Francois Loos 75b35bf3dd adding Z in ufGW 2021-10-18 15:05:01 +02:00
Pierre-Francois Loos 58044a8a89 OK for ufGW 2021-10-18 14:14:46 +02:00
Pierre-Francois Loos 90a3570323 evGT 2021-10-17 23:04:22 +02:00
Pierre-Francois Loos af73b5bfdb saving debug 2021-10-17 08:47:51 +02:00
Pierre-Francois Loos 0fa90ab2a9 OK for BSE@GT 2021-10-16 15:34:34 +02:00
Pierre-Francois Loos afdf87dc58 OK for Hubbard 2021-10-15 21:01:56 +02:00
Pierre-Francois Loos e66405fa6d making Hubbard works 2021-10-15 19:30:00 +02:00
Pierre-Francois Loos e6ae8b0001 adding Ncentered for correlation 2021-10-14 10:38:53 +02:00
Pierre-Francois Loos ba0e0c1731 ispinloop 2021-10-12 14:40:40 +02:00
Pierre-Francois Loos b24950b706 bug in UG0F2 2021-10-08 15:18:21 +02:00
Pierre-Francois Loos 19c8e44739 fix bug in UG0F2 and evUGF2 2021-10-04 16:41:09 +02:00
Pierre-Francois Loos 35f1ba916b fix bug in evGT 2021-09-27 15:57:26 +02:00
Pierre-Francois Loos ab45790280 correcting printing error in G0W0 2021-09-09 15:10:19 +02:00
Pierre-Francois Loos 9eca749bce qsGW 2021-06-25 10:19:42 +02:00
Pierre-Francois Loos 378bfd9356 RMOM 2021-05-19 15:11:44 +02:00
Pierre-Francois Loos 5e6e95b887 update before antoine mess 2021-05-19 14:50:25 +02:00
Pierre-Francois Loos 4cd96d2aa4 OK for RPA/RPAx/GW 2021-04-02 09:53:23 +02:00
Pierre-Francois Loos 78b0f7abb9 fix bug in URPAx 2021-04-01 22:54:23 +02:00
Pierre-Francois Loos 6d590f237f fix bug in URPA 2021-04-01 22:04:23 +02:00
Pierre-Francois Loos 114ac2d1d1 debug qsGW and qsGF 2021-03-27 15:03:54 +01:00
Pierre-Francois Loos 210314bcd0 fix bug in print qsUGF2 2021-03-25 16:01:06 +01:00
Pierre-Francois Loos 372a1a3b0e dipole in UKS 2021-03-25 11:05:56 +01:00
Pierre-Francois Loos ed2992bc85 clean up qsGW print 2021-03-23 22:35:46 +01:00
Pierre-Francois Loos d01e7c248c debug qsGF2/qsUGF2 2021-03-23 19:50:46 +01:00
Pierre-Francois Loos dd568d8806 evUGF2 2021-03-08 20:09:54 +01:00
Pierre-Francois Loos 72470287f7 UG0F2 2021-03-08 17:00:05 +01:00
Pierre-Francois Loos 2d826d0f1e working on qsUGF2 2021-03-07 23:04:47 +01:00
Pierre-Francois Loos 7fd5abe76f clean up GM again 2021-03-06 23:08:43 +01:00
Pierre-Francois Loos ab7cf0401e qsGF2 2021-03-05 22:34:48 +01:00
Pierre-Francois Loos cecaf03c57 static screening 2021-03-05 17:29:52 +01:00
Pierre-Francois Loos 75ec2443c1 stability analysis 2021-03-03 11:37:46 +01:00
Pierre-Francois Loos 5f55c1af4d fixing up qsGW Ec 2021-03-01 14:55:29 +01:00
Pierre-Francois Loos a7594c270a UPBE 2021-02-26 09:55:10 +01:00
Pierre-Francois Loos 622cf19331 potental PW92 2021-02-25 15:02:16 +01:00
Pierre-Francois Loos 272e47ed27 UVWN3 for Gaussian B3LYP 2021-02-25 10:55:08 +01:00
Pierre-Francois Loos ede8862d67 fix bug in T matrix 2021-02-16 10:00:01 +01:00
Pierre-Francois Loos 6e82622670 make UKS easier 2021-02-15 22:31:41 +01:00
Pierre-Francois Loos 144b5904cb fix small bug 2021-02-15 21:44:24 +01:00
Pierre-Francois Loos 0f28af6d50 Vxc in GW 2021-02-15 17:27:06 +01:00
Pierre-Francois Loos de4927aad4 hybrids 2021-02-14 22:52:17 +01:00
Pierre-Francois Loos da8c1c691e B3LYP works 2021-02-14 21:54:10 +01:00
Pierre-Francois Loos 692962fac2 fix bug 2021-02-13 22:48:32 +01:00
Pierre-Francois Loos 337e801ecd LYP done 2021-02-13 22:31:46 +01:00
Pierre-Francois Loos e505d6d1a2 potential for LYP done 2021-02-13 16:06:38 +01:00
Pierre-Francois Loos 44dfbef766 OK with GGA exchange functionals 2021-02-12 16:47:40 +01:00
Pierre-Francois Loos a97b1881b7 OK for PBE and G96 exchange 2021-02-12 10:41:01 +01:00
Pierre-Francois Loos 5dd286aa43 PBE exchange 2021-02-11 22:32:48 +01:00
Pierre-Francois Loos 96e3dfe5e0 guess mix in eDFT 2021-01-31 23:24:25 +01:00
Pierre-Francois Loos e1bb48eac8 fix eDFT for fractional spin 2021-01-26 21:28:05 +01:00
Pierre-Francois Loos e793ceaeca BCCD start 2021-01-05 15:51:52 +01:00
Pierre-Francois Loos e0a28f71bd print qsUGW 2020-12-10 09:19:58 +01:00
Pierre-Francois Loos 469475ef5f DCD 2020-12-04 13:26:08 +01:00
Pierre-Francois Loos 5b4dd9982c fix bug in pCC 2020-11-05 15:51:33 +01:00
Pierre-Francois Loos fedc3a5d23 removing GM correlation energy in qsGW 2020-11-04 15:25:53 +01:00
Pierre-Francois Loos 64f02d427a debug GM correlation energy 2020-11-04 14:49:45 +01:00
Pierre-Francois Loos f44ab1eadb debug GM correlation energy 2020-11-04 14:47:45 +01:00
Pierre-Francois Loos 6061f1b507 clean up print GW 2020-11-03 22:07:16 +01:00
Pierre-Francois Loos 5df03b58ac bug fix in qsUGW 2020-11-03 21:47:57 +01:00
Pierre-Francois Loos fc4a062326 mix guess for UHF 2020-10-27 17:23:48 +01:00
Pierre-Francois Loos 89cb52a306 clean print in HF 2020-10-27 12:32:05 +01:00
Pierre-Francois Loos ff5b9e4e09 clean up basis sets 2020-10-26 14:52:11 +01:00
Pierre-Francois Loos e26c052a17 print qsUGW 2020-10-21 20:53:36 +02:00
Pierre-Francois Loos b75798078b qsUGW works 2020-10-21 12:58:37 +02:00
Pierre-Francois Loos 2e6662056c working on qsUGW 2020-10-21 12:09:18 +02:00
Pierre-Francois Loos efaf67b649 FC for CCD 2020-10-19 14:20:35 +02:00
Pierre-Francois Loos a5cf80f709 FC for MP3 2020-10-19 13:57:56 +02:00
Pierre-Francois Loos 96254cd22d remove examples dir 2020-10-14 15:07:35 +02:00
Pierre-Francois Loos bad6a5a51f merge eDFT in QuAcK 2020-10-14 09:44:03 +02:00
Pierre-Francois Loos a5bd9c218b ninja 2020-10-13 13:44:24 +02:00
Pierre-Francois Loos 85fd543d1b clean up pCCD 2020-10-08 17:19:48 +02:00
Pierre-Francois Loos 1abe13c86d Done with UACFDT 2020-10-07 22:51:30 +02:00
Pierre-Francois Loos efbe27068e unrestricted ACFDT 2020-10-07 18:26:24 +02:00
Pierre-Francois Loos 3a6142a70b bug fix in sf-BSE-dyn 2020-10-06 16:53:14 +02:00
Pierre-Francois Loos dbd15c2dae bug fix in sf-BSE-dyn 2020-10-06 16:15:47 +02:00
Pierre-Francois Loos 9212d69aa2 fix bug for zero electrons 2020-10-06 15:24:24 +02:00
Pierre-Francois Loos 27663d2146 clean up 2020-10-06 14:26:37 +02:00
Pierre-Francois Loos 3433e3f99e sf-BSE 2020-10-06 14:24:54 +02:00
Pierre-Francois Loos 73e6c58852 S^2 spin flip almost OK 2020-10-05 23:00:56 +02:00
Pierre-Francois Loos 3d2ca7529f spin flip for CIS and TDHF almost done 2020-10-05 16:58:19 +02:00
Pierre-Francois Loos 75ece830a6 clean up oscillator strength 2020-10-04 14:22:38 +02:00
Pierre-Francois Loos 563aff8286 dipole UHF OK 2020-10-04 12:40:44 +02:00
Pierre-Francois Loos 5a3c224513 dipole RHF OK 2020-10-04 09:36:03 +02:00
Pierre-Francois Loos ac6b92d169 S^2 for ground state OK 2020-10-03 22:16:38 +02:00
Pierre-Francois Loos c15ea00351 CIS(D) sligntly faster 2020-10-02 13:42:21 +02:00
Pierre-Francois Loos 69a0b5193d slow CIS(D) correction (in spinorbital basis) 2020-10-01 23:05:23 +02:00
Pierre-Francois Loos ac66ae8ea2 corrected bug in spin flip 2020-09-30 15:02:48 +02:00
Pierre-Francois Loos 680f4cb0e2 debugging sf 2020-09-30 09:59:18 +02:00
Pierre-Francois Loos 2a498658b3 major modification for makefiles 2020-09-30 00:10:57 +02:00
Pierre-Francois Loos 2ea01fd77e scaling N-centered 2020-09-29 11:47:18 +02:00
Clotilde Marut 9074a23700 fix conflict 2020-09-29 11:07:36 +02:00
Clotilde Marut a96719d0c2 scaling of N-centered 2020-09-29 09:43:01 +02:00
Pierre-Francois Loos c6769b0f1c dipole and f OK 2020-09-28 23:19:26 +02:00
Pierre-Francois Loos c78f891d3c dipole and f OK 2020-09-28 22:58:58 +02:00
Pierre-Francois Loos 28d85ed204 unrestricted f 2020-09-28 22:24:02 +02:00
Pierre-Francois Loos 0e9edb30d2 oscillator strength and dipole integrals 2020-09-28 21:25:25 +02:00
Pierre-Francois Loos 435d44391d clean up unrestricted code for one electron 2020-09-25 15:05:06 +02:00
Pierre-Francois Loos 875b53b7d0 evUGW 2020-09-24 22:50:56 +02:00
Pierre-Francois Loos a611ee7442 spin flip 2020-09-24 16:39:15 +02:00
Pierre-Francois Loos ff58cd17c6 UCIS 2020-09-24 14:39:37 +02:00
Pierre-Francois Loos 8910ead99f big cleaning 2020-09-24 11:56:06 +02:00
Pierre-Francois Loos 08f3567d20 sf-BSE 2020-09-23 22:48:54 +02:00
Pierre-Francois Loos 2b1b2096c4 graph sol for UGW 2020-09-23 14:23:40 +02:00
Pierre-Francois Loos ce10bbaf56 URPA 2020-09-23 09:46:44 +02:00
Pierre-Francois Loos 2b7f31a340 BSE and spin 2020-09-22 23:46:33 +02:00
Pierre-Francois Loos b8bf488a9a spin conserved and spin flip 2020-09-22 23:08:47 +02:00
Pierre-Francois Loos 2a6f83dbf9 UBSE 2020-09-22 22:13:51 +02:00
Pierre-Francois Loos 282cbcb517 UG0W0 OK 2020-09-22 15:32:26 +02:00
Pierre-Francois Loos 1d3e156838 UGW under progress 2020-09-21 23:04:26 +02:00
Pierre-Francois Loos 11949b84bc update UGW 2020-09-21 16:54:38 +02:00
Pierre-Francois Loos 26cec28a31 UMP2 2020-09-18 13:52:35 +02:00