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mirror of https://github.com/pfloos/quack synced 2024-12-25 05:43:41 +01:00
Commit Graph

144 Commits

Author SHA1 Message Date
494204113b new version of SOSEX (need serious debugging) 2021-10-22 21:10:31 +02:00
e6ae8b0001 adding Ncentered for correlation 2021-10-14 10:38:53 +02:00
ab2e798726 debug from clotilde for N-centered 2021-10-13 18:06:16 +02:00
ba0e0c1731 ispinloop 2021-10-12 14:40:40 +02:00
6d590f237f fix bug in URPA 2021-04-01 22:04:23 +02:00
372a1a3b0e dipole in UKS 2021-03-25 11:05:56 +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
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
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
bf7cc8dada clean up 2020-10-14 23:31:14 +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
92ba237c47 rm xcinfo 2020-10-13 20:59:41 +02:00
a5bd9c218b ninja 2020-10-13 13:44:24 +02:00
c15ea00351 CIS(D) sligntly faster 2020-10-02 13:42:21 +02:00
69a0b5193d slow CIS(D) correction (in spinorbital basis) 2020-10-01 23:05:23 +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
2ea01fd77e scaling N-centered 2020-09-29 11:47:18 +02:00
Clotilde Marut
a96719d0c2 scaling of N-centered 2020-09-29 09:43:01 +02:00
11949b84bc update UGW 2020-09-21 16:54:38 +02:00
eb82dd2d67 fix homo and lumo 2020-09-15 11:18:24 +02:00
2142a13bda update eDFT 2020-09-15 10:40:51 +02:00
Clotilde Marut
65ca5214b6 occnum 2020-09-11 11:55:04 +02:00