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Commit Graph

18 Commits

Author SHA1 Message Date
9495d490ba fix test cisd 2023-03-13 10:25:39 +01:00
f5dc20a29f tests cisd w frozen core 2023-03-10 17:46:30 +01:00
1c5db564b2 cisd conversion Ha eV, (Q) if n_elec >= 4 2023-03-10 17:34:57 +01:00
c8109a1f51 Fixing tests
All checks were successful
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2022-08-29 15:45:09 +02:00
691d8957dc Changed ci_threshold into save_threshold 2021-11-26 12:50:26 +01:00
fbfcc98f41 Added save_wavefunction_truncated(ci_threshold) 2021-11-25 14:46:20 +01:00
da5768f5fe Fixed tests 2020-11-11 19:13:04 +01:00
7c100a1a2d Symmetry 2020-11-11 15:51:19 +01:00
Emmanuel Giner LCT
a659174451 cleaned some dirty non ascii character 2020-03-31 18:40:20 +02:00
79f47d024b First python3 3 working installation 2020-03-17 18:02:29 +01:00
a812993d8c Fixed tests 2020-02-05 11:48:44 +01:00
Emmanuel Giner LCT
9ba571a910 removed generators bitmaks, and casscf with not continuous orbital windows is working 2019-10-24 19:02:42 +02:00
Emmanuel Giner LCT
40239f100c Merge alors 2019-10-24 13:56:53 +02:00
Emmanuel Giner LCT
55286d7889 improvement in casscf with CISD, CISDTQ and so on 2019-07-04 00:40:02 +02:00
eginer
0b3c2804a2 added check_sym 2019-04-26 17:31:15 +02:00
7521d3da46 Folder -> directory 2019-01-29 23:10:00 +01:00
dcbce52da1 Fixed Davidson 2019-01-27 21:58:36 +01:00
24d9745056 Initial commit 2019-01-25 11:39:31 +01:00