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

178 Commits

Author SHA1 Message Date
19c8e44739 fix bug in UG0F2 and evUGF2 2021-10-04 16:41:09 +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
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
da8c1c691e B3LYP works 2021-02-14 21:54:10 +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
e1bb48eac8 fix eDFT for fractional spin 2021-01-26 21:28:05 +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
ff5b9e4e09 clean up basis sets 2020-10-26 14:52:11 +01:00
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
96254cd22d remove examples dir 2020-10-14 15:07:35 +02:00
a5bd9c218b ninja 2020-10-13 13:44:24 +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