eginer
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ac805f9f01
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added some reference numbers in the example_casscf_multistate.sh
continuous-integration/drone/push Build is failing
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2024-02-18 15:25:38 +01:00 |
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eginer
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fa877df399
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added exponential of anti-hermitian matrices using the Helgaker's book formulation, and of general matrices using the Taylor expansion. Replaced in casscf_cipsi Umat variable
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2024-02-18 15:12:39 +01:00 |
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eginer
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22c99a0484
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done some cleaning in the casscf and added a detailed example of Multi state CASSCF
continuous-integration/drone/push Build is failing
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2024-02-15 19:32:15 +01:00 |
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eginer
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fbb946d8f4
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removed the systematic save of MOs in casscf
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2024-02-15 16:46:05 +01:00 |
 Anthony Scemama
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7690a8d654
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Fix bug in casscf
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2023-11-07 11:50:41 +01:00 |
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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 |
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eginer
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d9b2298d9a
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improved casscf and added README.rst
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2023-10-06 15:36:38 +02:00 |
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eginer
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1739ec4f4a
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added some mcscf fock printing
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2023-10-06 14:50:17 +02:00 |
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eginer
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2b62bfc999
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working on casscf_cipsi
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2023-10-06 11:28:20 +02:00 |
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eginer
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8c4a7226cd
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minor changes
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2023-07-10 11:32:06 +02:00 |
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eginer
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b2e44beb3e
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added casscf_cipsi
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2023-06-18 21:42:40 +02:00 |