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mirror of https://github.com/pfloos/quack synced 2024-06-17 18:55:28 +02:00
Commit Graph

409 Commits

Author SHA1 Message Date
ff5b9e4e09 clean up basis sets 2020-10-26 14:52:11 +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
78927741d7 Merge branch 'master' of github.com:pfloos/quack 2020-10-21 12:09:27 +02:00
2e6662056c working on qsUGW 2020-10-21 12:09:18 +02:00
b29fbce29d Synchronized with QCaml 2020-10-19 18:43:08 +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
7562686ea3 mol 2020-10-13 21:10:49 +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
cd4f187c9b xyz files 2020-10-12 14:30:00 +02:00
2b95251386 install libxc 2020-10-12 14:25:30 +02:00
9707f6829f GoDuck qcaml 2020-10-12 13:06:41 +02:00
c68ff7c18d Add multipole integrals in qcaml-tools 2020-10-12 09:00:18 +02:00
ba958ff550 Better CLI 2020-10-11 22:26:37 +02:00
ade70d4062 Finished quack_input 2020-10-11 21:54:30 +02:00
3658c4d597 Added quack_integrals 2020-10-11 21:24:26 +02:00
b3d89ac0f2 qcaml makefile 2020-10-10 11:36:02 +02:00
530f85c7a8 QCaml basis set OK 2020-10-10 11:30:40 +02:00
85fd543d1b clean up pCCD 2020-10-08 17:19:48 +02:00
1c50739c98 Add quack-input.ml 2020-10-08 11:52:49 +02:00
44e2b80a69 Setup QCaml 2020-10-08 10:12:14 +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
3a6142a70b bug fix in sf-BSE-dyn 2020-10-06 16:53:14 +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
e203b3c711 clean up 2020-10-06 14:28:52 +02:00
27663d2146 clean up 2020-10-06 14:26:37 +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