 Anthony Scemama
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50800f41c3
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Fixing tests
continuous-integration/drone/push Build is failing
Details
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2023-10-18 00:13:10 +02:00 |
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Anthony Scemama
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16565bbda4
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Fixing tests
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2023-10-17 23:35:14 +02:00 |
eginer
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ff9a57c978
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added some stuffs for TC-CASSCF
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2023-09-01 11:35:28 +02:00 |
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eginer
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1a2632c280
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added condition in lccsd
continuous-integration/drone/push Build is failing
Details
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2023-08-09 16:59:47 +02:00 |
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eginer
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0440def363
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added lccsd
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2023-08-09 16:23:09 +02:00 |
 Yann Damour
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9495d490ba
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fix test cisd
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2023-03-13 10:25:39 +01:00 |
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Yann Damour
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f5dc20a29f
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tests cisd w frozen core
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2023-03-10 17:46:30 +01:00 |
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Yann Damour
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1c5db564b2
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cisd conversion Ha eV, (Q) if n_elec >= 4
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2023-03-10 17:34:57 +01:00 |
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Anthony Scemama
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c8109a1f51
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Fixing tests
continuous-integration/drone/push Build is passing
Details
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2022-08-29 15:45:09 +02:00 |
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Anthony Scemama
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691d8957dc
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Changed ci_threshold into save_threshold
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2021-11-26 12:50:26 +01:00 |
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Anthony Scemama
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fbfcc98f41
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Added save_wavefunction_truncated(ci_threshold)
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2021-11-25 14:46:20 +01:00 |
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Anthony Scemama
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da5768f5fe
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Fixed tests
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2020-11-11 19:13:04 +01:00 |
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Anthony Scemama
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7c100a1a2d
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Symmetry
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2020-11-11 15:51:19 +01:00 |
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Emmanuel Giner LCT
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a659174451
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cleaned some dirty non ascii character
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2020-03-31 18:40:20 +02:00 |
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Anthony Scemama
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79f47d024b
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First python3 3 working installation
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2020-03-17 18:02:29 +01:00 |
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Anthony Scemama
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a812993d8c
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Fixed tests
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2020-02-05 11:48:44 +01:00 |
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Emmanuel Giner LCT
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9ba571a910
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removed generators bitmaks, and casscf with not continuous orbital windows is working
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2019-10-24 19:02:42 +02:00 |
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Emmanuel Giner LCT
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40239f100c
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Merge alors
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2019-10-24 13:56:53 +02:00 |
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Emmanuel Giner LCT
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55286d7889
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improvement in casscf with CISD, CISDTQ and so on
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2019-07-04 00:40:02 +02:00 |
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eginer
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0b3c2804a2
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added check_sym
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2019-04-26 17:31:15 +02:00 |
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Anthony Scemama
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7521d3da46
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Folder -> directory
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2019-01-29 23:10:00 +01:00 |
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Anthony Scemama
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dcbce52da1
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Fixed Davidson
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2019-01-27 21:58:36 +01:00 |
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Anthony Scemama
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24d9745056
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Initial commit
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2019-01-25 11:39:31 +01:00 |