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66ce7bba22
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Fixed trexio bug when $USERB is not specified
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2025-03-20 15:19:26 +01:00 |
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joguenzl
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120a94e3b5
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Fix type
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2025-03-17 17:55:36 +01:00 |
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joguenzl
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2c73762170
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Allow import of core_hamiltonian if kinetic and nuclear matrices are not provided
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2025-03-17 16:46:12 +01:00 |
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8ae207b343
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Implemented cartesian -> spherical AO conversion
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2025-03-14 18:11:37 +01:00 |
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9a840aee7f
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Merge branch 'dev-stable' into trexio-convention
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2025-02-14 11:18:51 +01:00 |
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9d2a2ee754
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Introducing trexion convention
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2025-02-12 12:01:04 +01:00 |
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33ff78d7b3
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Fixed TREXIO norm problems
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2025-01-21 16:04:20 +01:00 |
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348f606791
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Provide mo...in_map -> all_mo_integrals
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2025-01-20 18:03:19 +01:00 |
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88c49a03ce
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Fixed qp_import_trexio.py
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2024-12-18 17:01:31 +01:00 |
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f6661b64c3
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-12-16 17:13:44 +01:00 |
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5421126fc1
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Fixed NAO import TREXIO
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2024-12-16 17:13:32 +01:00 |
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eginer
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0fdaa03d99
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added extra basis
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2024-12-04 15:58:59 +01:00 |
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1d4dbad7e5
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Importing pseudo from trexio
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2024-10-31 15:13:02 +01:00 |
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b3930d977a
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Improvements to read cholesky integrals from a trexio file
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2024-10-04 21:52:05 +02:00 |
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2f8e7bd4f7
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Updated to read CHolesky MO integrals from TREXIO
continuous-integration/drone/push Build is failing
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2024-07-03 15:32:38 +02:00 |
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f58df5e816
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Added do_mo_cholesky
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2024-06-07 16:09:53 +02:00 |
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8e0a9be9ad
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Add metadata to TREXIO
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2024-04-05 14:25:45 +02:00 |
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df9299c661
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Updated documentation
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2024-03-20 16:06:44 +01:00 |
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590463063f
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Adapted trexio file for full path
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2024-03-05 15:37:09 +01:00 |
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b25489e14c
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Fix modifying determinants before mo_label exists
continuous-integration/drone/push Build is failing
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2023-11-27 14:25:05 +01:00 |
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1e12eba42b
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Changed how libraries are handled
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2023-09-19 14:43:42 +02:00 |
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ff5d62f840
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Fix normalization factor in trexio
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2023-05-31 11:01:51 +02:00 |
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f0ad63966a
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Fixes for numerical orbitals in qp_import
continuous-integration/drone/push Build is failing
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2023-05-30 22:08:40 +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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6d1cf74e09
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Added NEED in trexio
continuous-integration/drone/push Build is failing
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2023-05-12 19:58:15 +02:00 |
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a2627e7925
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Introduced TREXIO in QP
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2023-05-12 16:04:45 +02:00 |
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4959882293
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Added TREXIO module
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2023-05-11 22:48:48 +02:00 |
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