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mirror of https://github.com/pfloos/quack synced 2024-12-24 21:33:56 +01:00
Commit Graph

233 Commits

Author SHA1 Message Date
629a166e03 beyond TDA for dynamic BSE 2020-05-20 16:49:16 +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
54a938a909 switch to eDFT 2020-04-26 16:07:45 +02:00
f38c07a444 dynamic screening in BSE 2020-04-23 23:13:44 +02:00
01e9f785c2 dynamic screening in BSE 2020-04-23 23:13:15 +02:00
e855727d8a dyn corr for BSE 2020-04-22 09:55:58 +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
cfc910fb26 lr from Toto 2020-04-14 15:59:34 +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
26aa96f1e1 remove soG0T0 2020-04-13 11:35:32 +02:00
b96ea676fd b4 removing soG0T0 2020-04-13 11:33:48 +02:00
4587d3ff5c update stretched H2 2020-04-09 14:31:50 +02:00
192a6345de GIC functional 2020-04-06 19:40:42 +02:00
3e72d87adf starting implementing B88 2020-03-28 22:52:45 +01:00
59d798afc9 fix bug in print energy eDFT 2020-03-27 20:46:13 +01:00
7763d7d1a0 makefile 2020-03-27 09:04:56 +01:00
4983c8c16b core in CC 2020-03-26 16:57:46 +01:00
fb012773cb seg fault fix 2020-03-25 22:11:00 +01:00
f700c431d6 sort ppRPA 2020-03-25 21:10:21 +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
6a0bf1f8ce DIIS in CCD 2020-03-22 23:01:36 +01:00
a13ab94a52 FC in pCCD 2020-03-22 22:22:47 +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
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
0be0d5d8c3 revive eDFT code 2020-03-14 23:00:44 +01:00
6b7ebf8158 clean up ACFDT 2020-03-13 10:25:20 +01:00
150b669953 check BSE 2020-03-13 09:49:08 +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
c71ccda4df experimenting with QP_roots 2020-02-12 21:44:35 +01:00
b09cff2ff7 QP solutions 2020-02-12 12:25:24 +01:00
af17fb153f RPAx 2020-01-28 09:00:11 +01:00
395da84680 clean up 2020-01-25 15:49:09 +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
22d83c824f new files 2020-01-17 15:31:38 +01:00
847160ad09 basis 2020-01-17 13:57:03 +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
f3f8186387 fix huckel guess 2020-01-15 09:22:54 +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
d84cff37b2 rename TDHF and co 2020-01-14 19:53:52 +01:00
c2b49b572e GW AC 2020-01-14 16:36:28 +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
89ae51c659 Ec AC 2020-01-08 10:18:50 +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
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
c22278f497 singlet and triplet G0T0 2019-10-20 08:18:58 +02:00
8e07edaae0 G0T0 bug and clean up 2019-10-18 23:16:37 +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
3c848e9244 ppRPA done 2019-10-15 23:20:43 +02:00
0c6f1ee7d5 ppRPA done 2019-10-15 23:13:00 +02:00
f8a9321cf0 pp-RPA starting to be OK 2019-10-15 17:56:27 +02:00
870e4defaf debugging ppRPA 2019-10-14 23:11:29 +02:00
b3f376a81b debug ppRPA 2019-10-07 22:31:45 +02:00
a5047e9b1a T-matrix self-energy 2019-10-06 22:35:36 +02:00
6ca04d4b44 pp-RPA 2019-10-06 20:08:38 +02:00
9926f50ef4 new keyword for ppRPA 2019-10-05 23:32:17 +02:00
923d1a8bd6 pp-RPA 2019-10-05 23:09:20 +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
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
b7475c58cf huckel guess 2019-09-20 22:28:01 +02:00
42e74dcca8 non-canonical CC 2019-09-11 20:56:36 +02:00
5ab11e50bb non-canonical CCSD 2019-09-11 14:47:18 +02:00
9793c23357 COHSEX print 2019-07-15 14:22:32 +02:00
arjanberger10
60636580b9 COHSEX 2019-07-15 14:19:45 +02:00
4d6e969a54 ECMD 2019-07-15 12:07:54 +02:00
ab7a4609b7 GW correction 2019-07-09 23:10:22 +02:00
2feb62101d GW correction 2019-07-09 23:09:32 +02:00
7377e5e649 GW correction 2019-07-09 17:26:36 +02:00
ba070b3484 GW correction 2019-07-09 17:25:21 +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
f345b8e2be BSE Ec 2019-05-04 17:13:50 +02:00
634e0ecf09 fix bug in GF3 2019-04-29 09:54:36 +02:00
b93ee21573 fix bug in GF2 2019-04-29 09:52:21 +02:00
a963b22293 debugging 2019-04-29 09:43:33 +02:00
dd2ee22779 time QuAcK 2019-04-24 18:00:54 +02:00
a03e011301 sph ready 2019-04-24 15:33:04 +02:00
042d6ac8ff fix CC 2019-04-19 10:31:14 +02:00
deb5144161 sph int 2019-04-18 23:22:23 +02:00
31e3707ce6 Sph 2019-04-02 22:58:24 +02:00
8ad895ad85 cleanup excitation_energy 2019-04-02 09:59:30 +02:00
8a8e4a939c excitation energy 2019-04-01 16:32:55 +02:00
881220a97f fix DIIS in GW 2019-04-01 15:53:39 +02:00
0405a53fa8 typos EOM 2019-03-20 21:00:05 +01:00
ca3a985d50 create utils 2019-03-20 13:38:42 +01:00
9a3691eff0 EOM-CC under way 2019-03-19 23:02:47 +01:00
a34e444fa0 EOM-CC under way 2019-03-19 23:02:22 +01:00
3ee4b0855a xcDFT -> eDFT 2019-03-19 11:33:49 +01:00
599182f5e5 UHF is working 2019-03-19 11:21:34 +01:00
a8dba8205c removing SP files 2019-03-19 10:15:55 +01:00
4c821fe4ac cleanup 2019-03-19 10:13:33 +01:00