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mirror of https://github.com/pfloos/quack synced 2024-06-18 03:05:31 +02:00
Commit Graph

98 Commits

Author SHA1 Message Date
52c224416f fix problem with threshold 2021-11-02 11:07:34 +01:00
f95e0d4dfc forgot initialization 2021-11-02 10:57:41 +01:00
dc2f8b054c fix bug in individual energies for VWN 2021-11-01 21:51:02 +01:00
95ae0073ee properly included SOSEX (still probably bugged) 2021-10-26 18:45:49 +02:00
954a33d07f fix bug 2021-10-26 11:42:50 +02:00
20281b2c8d 4-state eDFT 2021-10-25 12:20:25 +02:00
494204113b new version of SOSEX (need serious debugging) 2021-10-22 21:10:31 +02:00
87d4c8ac9a fixing bug in BSE@GT 2021-10-19 14:09:33 +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
5e6e95b887 update before antoine mess 2021-05-19 14:50:25 +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
d01e7c248c debug qsGF2/qsUGF2 2021-03-23 19:50:46 +01:00
5f55c1af4d fixing up qsGW Ec 2021-03-01 14:55:29 +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
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
e1bb48eac8 fix eDFT for fractional spin 2021-01-26 21:28:05 +01:00
bad6a5a51f merge eDFT in QuAcK 2020-10-14 09:44:03 +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
Clotilde Marut
dbb560f77a fixed the allocate problem for occnum 2020-08-04 12:30:52 +02:00
Clotilde Marut
a4870ed165 added choice of exchange coefficient and choice of N-centered in the input file 2020-08-02 13:09:30 +02:00
Clotilde Marut
e068aab977 added occupation numbers of orbitals no and no+1 in input and N-centered weights in read_options 2020-08-01 11:45:17 +02:00
Clotilde Marut
9f34d27502 fixed the wrong-spin removal/addition problem 2020-07-26 17:56:25 +02:00
Clotilde Marut
d1c24948dd correction of EA sign and added Fundamental Gap in the print 2020-07-09 10:44:19 +02:00
b82cbc5c87 scan w 2020-07-08 13:52:24 +02:00
467fa5d08c fix correlation keywords 2020-07-08 11:26:47 +02:00
91a0120eee fix problem with individual energies 2020-07-08 10:55:03 +02:00
cd781a1e11 HF works 2020-07-06 21:27:28 +02:00
1e428400c4 scan w for cloclo 2020-07-06 16:07:22 +02:00
f3e7222e49 looking for a bug 2020-07-04 14:32:06 +02:00
Clotilde Marut
22dda9af8b minor modifications 2020-07-04 13:19:45 +02:00
Clotilde Marut
0d78b5195c exchange CC parameters modifications in read_options for all methods 2020-07-03 11:00:49 +02:00