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mirror of https://github.com/pfloos/quack synced 2024-12-23 04:43:53 +01:00
Commit Graph

331 Commits

Author SHA1 Message Date
6f11f0909f clean up pp-RPA 2021-10-18 21:41:03 +02:00
27181b85e4 adding ufGW to methods 2021-10-18 21:11:01 +02:00
75b35bf3dd adding Z in ufGW 2021-10-18 15:05:01 +02:00
58044a8a89 OK for ufGW 2021-10-18 14:14:46 +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
afdf87dc58 OK for Hubbard 2021-10-15 21:01:56 +02:00
e66405fa6d making Hubbard works 2021-10-15 19:30:00 +02:00
e6ae8b0001 adding Ncentered for correlation 2021-10-14 10:38:53 +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
378bfd9356 RMOM 2021-05-19 15:11:44 +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
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
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
7fd5abe76f clean up GM again 2021-03-06 23:08:43 +01:00
ab7cf0401e qsGF2 2021-03-05 22:34:48 +01:00
cecaf03c57 static screening 2021-03-05 17:29:52 +01:00
75ec2443c1 stability analysis 2021-03-03 11:37:46 +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
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
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
da8c1c691e B3LYP works 2021-02-14 21:54:10 +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
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