10
1
mirror of https://github.com/pfloos/quack synced 2024-12-23 21:03:47 +01:00
Commit Graph

172 Commits

Author SHA1 Message Date
563aff8286 dipole UHF OK 2020-10-04 12:40:44 +02:00
5a3c224513 dipole RHF OK 2020-10-04 09:36:03 +02:00
ac6b92d169 S^2 for ground state OK 2020-10-03 22:16:38 +02:00
69a0b5193d slow CIS(D) correction (in spinorbital basis) 2020-10-01 23:05:23 +02:00
ac66ae8ea2 corrected bug in spin flip 2020-09-30 15:02:48 +02:00
680f4cb0e2 debugging sf 2020-09-30 09:59:18 +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
435d44391d clean up unrestricted code for one electron 2020-09-25 15:05:06 +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
2b1b2096c4 graph sol for UGW 2020-09-23 14:23:40 +02:00
ce10bbaf56 URPA 2020-09-23 09:46:44 +02:00
11949b84bc update UGW 2020-09-21 16:54:38 +02:00
26cec28a31 UMP2 2020-09-18 13:52:35 +02:00
a61fd351f9 fix option mismatch 2020-06-17 22:10:08 +02:00
9bde47178d BSE2 2020-06-16 23:40:21 +02:00
fdaf483399 fix bug 2020-06-06 21:34:39 +02:00
d473dd79fa BSE2 2020-06-06 08:48:04 +02:00
769f4e9221 (1) 2020-06-05 22:34:32 +02:00
986caedeac clean dBSE code 2020-06-04 22:40:14 +02:00
e4ce9dd9ba stop 2020-06-03 12:46:26 +02:00
8fd57515cc bug fix evGF2 2020-06-03 12:24:38 +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
b72a23fc98 BSE2 2020-06-01 17:30:02 +02:00
96207d9c58 problem minus sign solved 2020-06-01 17:14:42 +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
61832f1259 GW gap warning and antiresonnant term 2020-05-15 13:08:07 +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
a2c2eb32b5 dynamic correction 2020-04-22 00:39:52 +02:00
13b170fc2f star implementation of CISD 2020-04-20 12:28:19 +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
b5e4ded668 cleaning ppRPA 2020-04-15 08:53:02 +02:00
5441aa845a bug print 2020-04-13 23:05:19 +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
2f835304f7 evGT 2020-04-13 14:19:14 +02:00
7763d7d1a0 makefile 2020-03-27 09:04:56 +01:00
4983c8c16b core in CC 2020-03-26 16:57:46 +01:00
23e752f5d1 workin on numgrid 2020-03-25 09:48:58 +01:00
08a4d4e4e9 spinorbital G0T0 OK 2020-03-24 14:55:22 +01:00
5ef788cbc9 pCCD and ppRPA 2020-03-24 12:28:56 +01:00
a8d26d6e36 numgrid test 2020-03-23 17:26:12 +01:00
002e653cbb fix bug in eDFT 2020-03-23 08:53:19 +01:00
6a0bf1f8ce DIIS in CCD 2020-03-22 23:01:36 +01:00
f43cf3f4e4 debug pCCD 2020-03-22 15:20:42 +01:00
eee1a1c6b4 CCD variants 2020-03-21 22:50:43 +01:00
a985f27142 BSE in ppRPA 2020-03-21 21:09:48 +01:00
941ab79dc1 numgrid 2020-03-21 16:31:39 +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
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
c8855d8aed more clean up 2020-03-11 17:55:42 +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
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
3ebcd29b19 GW AC 2020-01-14 16:36:11 +01:00
51016fd5c1 clean up + AC 2020-01-14 14:44:01 +01:00
c6ec8f91e9 RPA and ACRPA 2020-01-13 23:08:03 +01:00
3246143355 Ec AC 2020-01-08 10:17:19 +01:00
72abe8a4f6 bug 2019-10-28 16:34:09 +01:00
fb4251e419 COHSEX done and debugged 2019-10-24 08:07:31 +02:00
8c2b2f5e86 spinorb Tmatrix 2019-10-23 08:22:36 +02:00
877f78f1a5 T-matrix in spinorbitals 2019-10-22 23:03:01 +02:00
6ca20e2ea3 T matrix *might* be working 2019-10-17 22:07:41 +02:00
6e3abd8927 starting G0T0 2019-10-16 18:14:47 +02:00
f8a9321cf0 pp-RPA starting to be OK 2019-10-15 17:56:27 +02:00
a5047e9b1a T-matrix self-energy 2019-10-06 22:35:36 +02:00
9926f50ef4 new keyword for ppRPA 2019-10-05 23:32:17 +02:00
883a07db16 huckel guess and ppRPA 2019-10-05 22:06:25 +02:00
55f7bffd76 fix bug in evGW for BSE Ec 2019-10-01 14:53:36 +02:00
bf43db038e done 2019-09-26 22:46:32 +02:00
5871d6fad3 stupid big in qsGW BSE 2019-09-26 21:43:06 +02:00
d9efdc53bf stupid big in qsGW BSE 2019-09-26 21:36:46 +02:00
bc834c0466 scan diatomics 2019-09-23 18:36:55 +02:00
ff82232fe5 fix bug in printing qsGW energy after BSE 2019-09-23 13:31:01 +02:00
8dbd12ecac eta parameter 2019-09-22 21:15:53 +02:00
153fe069aa qsGW fix bug 2019-09-21 08:53:29 +02:00
c477b848ac basis correction 2019-07-09 16:17:10 +02:00
b18613c763 TDHF Ec 2019-05-23 09:53:23 +02:00
bfe2f78b66 add lib directory 2019-05-08 09:10:46 +02:00
b05d50eaa6 correcting bug in MOM 2019-05-08 09:06:14 +02:00
bd44ad4ffb correcting bug in read_integrals 2019-05-08 08:59:26 +02:00
ce7d0118ab sph ready 2019-05-07 22:55:36 +02:00