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1931b80fc5
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Fixing trexio import
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2024-12-05 16:05:22 +01:00 |
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5dec303871
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Fix PySCF import
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2024-12-03 13:44:55 +01:00 |
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7a0194d576
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Fixed problems with trexio files coming from cp2k
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2024-11-27 14:19:53 +01:00 |
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560406c1fd
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Removed print in trexio interface
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2024-11-25 15:11:22 +01:00 |
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25b175df2f
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Fix TREXIO import problems
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2024-11-25 15:08:13 +01:00 |
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869e45a7e5
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Fixed qp_import_trexio.py
continuous-integration/drone/push Build is failing
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2024-11-01 10:36:32 +01:00 |
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b68cc4ef9a
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qp_import_trexio.py
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2024-11-01 10:30:54 +01:00 |
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df01997603
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Add possibility to use spherical trexio files
continuous-integration/drone/push Build is failing
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2024-09-13 13:37:47 +02:00 |
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d4d4393956
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cas_ful -> cas_full
continuous-integration/drone/push Build is failing
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2023-11-11 16:13:23 +01:00 |
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cfd0c87505
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Added script to import CHAMP Jastrow
continuous-integration/drone/push Build is failing
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2023-09-26 13:59:03 +02:00 |
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a493e15110
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Fix int64 overflow in qp_import_trexio
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2023-09-25 14:26:43 +02:00 |
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2c6bdd9bb9
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Update EZFIO, and qp_import_trexio for UHF
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2023-09-22 16:25:56 +02:00 |
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bb80a3c2a2
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Minor fix in trexio import
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2023-08-25 09:37:05 +02:00 |
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4cc8dae420
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Improve 5idx
continuous-integration/drone/push Build is failing
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2023-06-02 20:32:31 +02:00 |
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3306d26e0e
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Fix import_trexio
continuous-integration/drone/push Build is failing
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2023-05-31 11:47:53 +02:00 |
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f0ad63966a
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Fixes for numerical orbitals in qp_import
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2023-05-30 22:08:40 +02:00 |
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6289508c1e
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Swapped indices in CCSD(T)
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2023-05-13 13:54:24 +02:00 |
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b8804f058a
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Moved qp_import_trexio.py
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2023-05-12 21:38:01 +02:00 |
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