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mirror of https://github.com/pfloos/quack synced 2024-12-23 12:56:38 +01:00
Commit Graph

279 Commits

Author SHA1 Message Date
fc0f9bb5f0 dynamic BSE@GT 2022-01-11 15:23:43 +01:00
695b407335 OK with BSE@GT 2022-01-09 23:12:21 +01:00
41d160d1d6 fix sign in GM@GT 2022-01-07 15:14:00 +01:00
16066f96d8 rename routines in eDFT 2022-01-07 09:13:38 +01:00
e1f67c94d4 GM in GT 2022-01-06 13:48:15 +01:00
3ecf94bbc9 debugging BSE@GT 2022-01-05 12:46:59 +01:00
f6270a0ba5 CID and CISD 2022-01-04 11:39:33 +01:00
c7d353de18 rename files in GT 2022-01-02 10:25:19 +01:00
97c274a4f1 rename files in GT 2022-01-02 10:24:30 +01:00
d6ee3863da ppURPA 2021-12-31 12:49:13 +01:00
2a5d6892b8 BSE@GT potentially correct 2021-12-21 13:49:41 +01:00
de2c45ab70 fix bug 2021-12-17 15:42:16 +01:00
203ce9541c regularized GW 2021-12-17 11:41:40 +01:00
d24b729fc3 regularized GW 2021-12-16 15:19:44 +01:00
55187b39c4 ppURPA updates 2021-12-16 12:28:28 +01:00
5d5824ce14 ppURPA 2021-12-15 11:41:06 +01:00
1dfee1e9fa set Fermi energy to zero in pp 2021-12-13 11:40:16 +01:00
aadf942f83 curvature corrected functional revisited 2021-11-24 10:25:48 +01:00
c379b80eac ACFDT for ppRPA 2021-11-18 13:34:08 +01:00
6f886a61a6 crossed ring ACFDT 2021-11-10 22:53:50 +01:00
23d7d83091 working on ACFDT for T-matrix 2021-11-10 22:41:40 +01:00
cec0fe9205 working on RPA third channel 2021-11-10 09:42:30 +01:00
388db3ca6e HF individual energy working 2021-11-08 09:55:39 +01:00
ac5955ab27 fix print in CCSD 2021-11-06 14:36:54 +01:00
95ae0073ee properly included SOSEX (still probably bugged) 2021-10-26 18:45:49 +02:00
494204113b new version of SOSEX (need serious debugging) 2021-10-22 21:10:31 +02:00
c4ac7f69e6 safer but slower orthogonalization in pp-RPA 2021-10-21 22:40:20 +02:00
7fd40afee5 ufBSE 2021-10-19 18:07:44 +02:00
87d4c8ac9a fixing bug in BSE@GT 2021-10-19 14:09:33 +02:00
871e657d08 AC@BSE@GT 2021-10-18 23:12:43 +02:00
6f11f0909f clean up pp-RPA 2021-10-18 21:41:03 +02:00
75b35bf3dd adding Z in ufGW 2021-10-18 15:05:01 +02:00
90a3570323 evGT 2021-10-17 23:04:22 +02:00
af73b5bfdb saving debug 2021-10-17 08:47:51 +02:00
0fa90ab2a9 OK for BSE@GT 2021-10-16 15:34:34 +02:00
e66405fa6d making Hubbard works 2021-10-15 19:30:00 +02:00
ba0e0c1731 ispinloop 2021-10-12 14:40:40 +02:00
b24950b706 bug in UG0F2 2021-10-08 15:18:21 +02:00
19c8e44739 fix bug in UG0F2 and evUGF2 2021-10-04 16:41:09 +02:00
35f1ba916b fix bug in evGT 2021-09-27 15:57:26 +02:00
ab45790280 correcting printing error in G0W0 2021-09-09 15:10:19 +02:00
9eca749bce qsGW 2021-06-25 10:19:42 +02:00
5e6e95b887 update before antoine mess 2021-05-19 14:50:25 +02:00
4cd96d2aa4 OK for RPA/RPAx/GW 2021-04-02 09:53:23 +02:00
78b0f7abb9 fix bug in URPAx 2021-04-01 22:54:23 +02:00
6d590f237f fix bug in URPA 2021-04-01 22:04:23 +02:00
114ac2d1d1 debug qsGW and qsGF 2021-03-27 15:03:54 +01:00
210314bcd0 fix bug in print qsUGF2 2021-03-25 16:01:06 +01:00
ed2992bc85 clean up qsGW print 2021-03-23 22:35:46 +01:00
72470287f7 UG0F2 2021-03-08 17:00:05 +01:00
7fd5abe76f clean up GM again 2021-03-06 23:08:43 +01:00
cecaf03c57 static screening 2021-03-05 17:29:52 +01:00
75ec2443c1 stability analysis 2021-03-03 11:37:46 +01:00
a7594c270a UPBE 2021-02-26 09:55:10 +01:00
272e47ed27 UVWN3 for Gaussian B3LYP 2021-02-25 10:55:08 +01:00
144b5904cb fix small bug 2021-02-15 21:44:24 +01:00
0f28af6d50 Vxc in GW 2021-02-15 17:27:06 +01:00
692962fac2 fix bug 2021-02-13 22:48:32 +01:00
44dfbef766 OK with GGA exchange functionals 2021-02-12 16:47:40 +01:00
5dd286aa43 PBE exchange 2021-02-11 22:32:48 +01:00
96e3dfe5e0 guess mix in eDFT 2021-01-31 23:24:25 +01:00
e1bb48eac8 fix eDFT for fractional spin 2021-01-26 21:28:05 +01:00
e0a28f71bd print qsUGW 2020-12-10 09:19:58 +01:00
469475ef5f DCD 2020-12-04 13:26:08 +01:00
f44ab1eadb debug GM correlation energy 2020-11-04 14:47:45 +01:00
5df03b58ac bug fix in qsUGW 2020-11-03 21:47:57 +01:00
fc4a062326 mix guess for UHF 2020-10-27 17:23:48 +01:00
ff5b9e4e09 clean up basis sets 2020-10-26 14:52:11 +01:00
e26c052a17 print qsUGW 2020-10-21 20:53:36 +02:00
b75798078b qsUGW works 2020-10-21 12:58:37 +02:00
2e6662056c working on qsUGW 2020-10-21 12:09:18 +02:00
a5cf80f709 FC for MP3 2020-10-19 13:57:56 +02:00
85fd543d1b clean up pCCD 2020-10-08 17:19:48 +02:00
1abe13c86d Done with UACFDT 2020-10-07 22:51:30 +02:00
efbe27068e unrestricted ACFDT 2020-10-07 18:26:24 +02:00
3a6142a70b bug fix in sf-BSE-dyn 2020-10-06 16:53:14 +02:00
3433e3f99e sf-BSE 2020-10-06 14:24:54 +02:00
73e6c58852 S^2 spin flip almost OK 2020-10-05 23:00:56 +02:00
3d2ca7529f spin flip for CIS and TDHF almost done 2020-10-05 16:58:19 +02:00
ac6b92d169 S^2 for ground state OK 2020-10-03 22:16:38 +02:00
c15ea00351 CIS(D) sligntly faster 2020-10-02 13:42:21 +02:00
680f4cb0e2 debugging sf 2020-09-30 09:59:18 +02:00
2a498658b3 major modification for makefiles 2020-09-30 00:10:57 +02:00
c6769b0f1c dipole and f OK 2020-09-28 23:19:26 +02:00
c78f891d3c dipole and f OK 2020-09-28 22:58:58 +02:00
28d85ed204 unrestricted f 2020-09-28 22:24:02 +02:00
0e9edb30d2 oscillator strength and dipole integrals 2020-09-28 21:25:25 +02:00
875b53b7d0 evUGW 2020-09-24 22:50:56 +02:00
a611ee7442 spin flip 2020-09-24 16:39:15 +02:00
ff58cd17c6 UCIS 2020-09-24 14:39:37 +02:00
8910ead99f big cleaning 2020-09-24 11:56:06 +02:00
08f3567d20 sf-BSE 2020-09-23 22:48:54 +02:00
2b1b2096c4 graph sol for UGW 2020-09-23 14:23:40 +02:00
2b7f31a340 BSE and spin 2020-09-22 23:46:33 +02:00
b8bf488a9a spin conserved and spin flip 2020-09-22 23:08:47 +02:00
2a6f83dbf9 UBSE 2020-09-22 22:13:51 +02:00
282cbcb517 UG0W0 OK 2020-09-22 15:32:26 +02:00
26cec28a31 UMP2 2020-09-18 13:52:35 +02:00
91a0120eee fix problem with individual energies 2020-07-08 10:55:03 +02:00
936638cc17 fix another mismatch in options 2020-06-18 08:47:51 +02:00
aab7acc4c0 BSE add file 2020-06-17 22:46:38 +02:00
a61fd351f9 fix option mismatch 2020-06-17 22:10:08 +02:00
9bde47178d BSE2 2020-06-16 23:40:21 +02:00
4569e15744 new options 2020-06-16 14:02:14 +02:00
9a2244bd9b more clean up 2020-06-15 23:04:07 +02:00
69e8bdd49c new options for dBSE 2020-06-14 21:20:01 +02:00
ddd1e79643 remove comments in ACFDT 2020-06-14 20:51:02 +02:00
f7e90a9f99 spin in W 2020-06-14 13:04:16 +02:00
84e01bfcb6 -w 2020-06-11 15:36:16 +02:00
b6bbeb3f3b fix bug in BSE triplet 2020-06-09 21:24:37 +02:00
4b3bb88b84 clean up GF 2020-06-03 12:06:16 +02:00
29294ef5a4 BSE almost done 2020-06-01 22:01:21 +02:00
a02bebdd88 iterative dynamic correction for BSE 2020-05-21 16:13:52 +02:00
0c6153de3f beyond TDA for dynamic BSE 2020-05-20 16:46:07 +02:00
431eab634d saving eDFT 2020-05-05 16:45:10 +02:00
54a938a909 switch to eDFT 2020-04-26 16:07:45 +02:00
01e9f785c2 dynamic screening in BSE 2020-04-23 23:13:15 +02:00
a2c2eb32b5 dynamic correction 2020-04-22 00:39:52 +02:00
2b0244e010 RS in GW 2020-04-16 17:02:01 +02:00
a0b8383971 correct bug in evGW 2020-04-15 09:34:41 +02:00
8433bf9281 bug print 2020-04-13 22:56:49 +02:00
57003acb75 faster orthogonalization in ppRPA 2020-04-13 20:13:38 +02:00
b96ea676fd b4 removing soG0T0 2020-04-13 11:33:48 +02:00
4983c8c16b core in CC 2020-03-26 16:57:46 +01:00
5ef788cbc9 pCCD and ppRPA 2020-03-24 12:28:56 +01:00
6a0bf1f8ce DIIS in CCD 2020-03-22 23:01:36 +01:00
941ab79dc1 numgrid 2020-03-21 16:31:39 +01:00
97d5958add GF clean up 2020-03-19 10:59:20 +01:00
5f75ec478b GF clean up 2020-03-19 10:33:56 +01:00
bcbeba2a7c GF clean up 2020-03-19 10:21:18 +01:00
d0020765fc moved Cx in parameters 2020-03-18 16:06:29 +01:00
f8bdfb1ceb R and U density matrices 2020-03-15 14:33:53 +01:00
0be0d5d8c3 revive eDFT code 2020-03-14 23:00:44 +01:00
24a6cfab90 moar clean up 2020-03-13 09:18:18 +01:00
fc73914faa graphical GW 2020-03-12 15:04:16 +01:00
63e6be3b2c BSE clean up 2020-03-11 16:41:20 +01:00
08d97376f2 ppRPA orlando orthogonalization 2020-03-07 08:58:50 +01:00
b09cff2ff7 QP solutions 2020-02-12 12:25:24 +01:00
9e3c3f9c89 eta in linear response 2020-01-23 21:22:41 +01:00
76aa00962d nS 2020-01-22 09:20:18 +01:00
31a159f47a examples 2020-01-17 17:35:40 +01:00
1d9eb104a6 clean up 2020-01-17 13:45:02 +01:00
e01a34d6ba RPAx AC vs Tr 2020-01-16 23:13:47 +01:00
8dfd69db80 exchange kernel 2020-01-16 21:39:00 +01:00
4607acc649 clean up 2020-01-15 22:29:43 +01:00
4f37593b5e bug fix 2020-01-15 09:52:37 +01:00
43a4ed34c2 looking for a bug 2020-01-14 22:56:20 +01:00
c2ac210e4c create BSE standalone routine 2020-01-14 21:27:34 +01:00
3246143355 Ec AC 2020-01-08 10:17:19 +01:00
1acf76b156 remove ERI copy in qsGW 2019-10-30 10:31:05 +01:00