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

472 Commits

Author SHA1 Message Date
378bfd9356 RMOM 2021-05-19 15:11:44 +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
80c77efe47 qsGF print 2021-03-27 15:06:51 +01:00
246f4dea48 add G0W0 2021-03-27 15:04:18 +01:00
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
372a1a3b0e dipole in UKS 2021-03-25 11:05:56 +01:00
ed2992bc85 clean up qsGW print 2021-03-23 22:35:46 +01:00
d01e7c248c debug qsGF2/qsUGF2 2021-03-23 19:50:46 +01:00
b5a28cca0d EcGM 2021-03-15 15:43:51 +01:00
dd568d8806 evUGF2 2021-03-08 20:09:54 +01:00
72470287f7 UG0F2 2021-03-08 17:00:05 +01:00
2d826d0f1e working on qsUGF2 2021-03-07 23:04:47 +01:00
29ed74cba0 qsUGF2 2021-03-07 22:44:37 +01:00
533e88e8fa qsUGF2 2021-03-07 22:19:42 +01:00
3ced7a8846 GF move 2021-03-07 17:17:18 +01:00
7fd5abe76f clean up GM again 2021-03-06 23:08:43 +01:00
96fa82931d GF2 clean up 2021-03-06 15:27:35 +01:00
ab7cf0401e qsGF2 2021-03-05 22:34:48 +01:00
cecaf03c57 static screening 2021-03-05 17:29:52 +01:00
013fff95b6 fix bug RPAx 2021-03-04 15:09:56 +01:00
3d1da67d33 fix bug 2021-03-04 15:07:39 +01:00
6daf1dd5ab fix bug 2021-03-04 15:07:01 +01:00
eeadbf5c55 fix bug 2021-03-04 15:06:16 +01:00
75ec2443c1 stability analysis 2021-03-03 11:37:46 +01:00
1a33dde2ab remove libxc 2021-03-01 15:03:44 +01:00
7c1304af91 UPBE 2021-03-01 15:01:47 +01:00
5f55c1af4d fixing up qsGW Ec 2021-03-01 14:55:29 +01:00
a7594c270a UPBE 2021-02-26 09:55:10 +01:00
a594e0fa7c PW92 2021-02-25 15:02:35 +01:00
622cf19331 potental PW92 2021-02-25 15:02:16 +01:00
272e47ed27 UVWN3 for Gaussian B3LYP 2021-02-25 10:55:08 +01:00
ede8862d67 fix bug in T matrix 2021-02-16 10:00:01 +01:00
6e82622670 make UKS easier 2021-02-15 22:31:41 +01:00
ba7a2349af fix QP graph 2021-02-15 22:15:30 +01:00
a2155a4ae6 T-matrix with KS starting point 2021-02-15 22:00:19 +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
de4927aad4 hybrids 2021-02-14 22:52:17 +01:00
722d74ae17 fix KS 2021-02-14 22:24:52 +01:00
da8c1c691e B3LYP works 2021-02-14 21:54:10 +01:00
05acc90332 working on structure eDFT code 2021-02-13 23:09:52 +01:00
0271024041 fix bug 2021-02-13 22:49:15 +01:00
692962fac2 fix bug 2021-02-13 22:48:32 +01:00
337e801ecd LYP done 2021-02-13 22:31:46 +01:00
e505d6d1a2 potential for LYP done 2021-02-13 16:06:38 +01:00
d2b3d338a2 working on LYP potential 2021-02-12 22:34:20 +01:00
44dfbef766 OK with GGA exchange functionals 2021-02-12 16:47:40 +01:00
a97b1881b7 OK for PBE and G96 exchange 2021-02-12 10:41:01 +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
724284fe0c FB 2021-01-05 16:29:25 +01:00
e793ceaeca BCCD start 2021-01-05 15:51:52 +01:00
e0a28f71bd print qsUGW 2020-12-10 09:19:58 +01:00
469475ef5f DCD 2020-12-04 13:26:08 +01:00
5b4dd9982c fix bug in pCC 2020-11-05 15:51:33 +01:00
fedc3a5d23 removing GM correlation energy in qsGW 2020-11-04 15:25:53 +01:00
64f02d427a debug GM correlation energy 2020-11-04 14:49:45 +01:00
f44ab1eadb debug GM correlation energy 2020-11-04 14:47:45 +01:00
6061f1b507 clean up print GW 2020-11-03 22:07:16 +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
89cb52a306 clean print in HF 2020-10-27 12:32:05 +01:00
e26c052a17 print qsUGW 2020-10-21 20:53:36 +02:00
d6723f332d qsUGW works 2020-10-21 12:59:02 +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
efaf67b649 FC for CCD 2020-10-19 14:20:35 +02:00
a5cf80f709 FC for MP3 2020-10-19 13:57:56 +02:00
bf7cc8dada clean up 2020-10-14 23:31:14 +02:00
5cb83a6bbb Mac+Linux automatic selection 2020-10-14 17:20:57 +02:00
546ccd7833 Fix 2020-10-14 17:15:07 +02:00
24bd5c0de9 Error message fixed 2020-10-14 17:13:13 +02:00
3d4383d2b3 Linux 2020-10-14 17:09:07 +02:00
7af5a35157 bug in makefile debug 2020-10-14 16:02:09 +02:00
96254cd22d remove examples dir 2020-10-14 15:07:35 +02:00
bad6a5a51f merge eDFT in QuAcK 2020-10-14 09:44:03 +02:00
cb2f4bc24b remove old dft grid 2020-10-14 09:27:42 +02:00
60c55aa94a dfac 2020-10-14 08:41:01 +02:00
a65817ce3f fix make_ninja 2020-10-14 08:31:37 +02:00
5b62486bf7 fix ninja 2020-10-14 08:22:48 +02:00
1b93413299 dfac 2020-10-13 21:22:56 +02:00
92ba237c47 rm xcinfo 2020-10-13 20:59:41 +02:00
a415a301d4 int directory 2020-10-13 20:59:03 +02:00
e05ac0a1e8 makefile 2020-10-13 13:49:04 +02:00
77fde3560c makefile 2020-10-13 13:47:13 +02:00
a5bd9c218b ninja 2020-10-13 13:44:24 +02:00
2b95251386 install libxc 2020-10-12 14:25:30 +02:00
9707f6829f GoDuck qcaml 2020-10-12 13:06:41 +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
dbd15c2dae bug fix in sf-BSE-dyn 2020-10-06 16:15:47 +02:00
9212d69aa2 fix bug for zero electrons 2020-10-06 15:24:24 +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