joguenzl
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f3f3f3f135
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2025-03-17 16:00:19 +01:00 |
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joguenzl
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a4b2bea36f
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Further basis spoofing for NAO import
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2025-03-17 15:50:45 +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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69d5811d14
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Change for Powell in geom_opt
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2025-03-07 15:54:55 +01:00 |
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ad0c807a53
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Change for Powell in geom_opt
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2025-03-07 15:41:18 +01:00 |
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1775df957c
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Added geometry optimization script
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2025-03-07 15:31:48 +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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4b9939e738
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Fix qp_exc_energy.py:195: DeprecationWarning: Conversion of an array with ndim > 0 to a scalar is deprecated
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2025-02-03 13:41:46 +01:00 |
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ef234305e7
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Fixed ao_normalization. CP2K OK
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2025-01-22 11:06:53 +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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Yann Damour
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b0191f2c72
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Update qp_import_trexio.py
If True the export under trexio format followed by the import under trexio format leads to a wrong energy
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2025-01-17 04:24:27 +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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eginer
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b17934d604
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merge
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2024-12-13 17:36:19 +01:00 |
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eginer
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e4b9e4a901
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fitting ok
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2024-12-12 12:32:41 +01:00 |
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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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Abdallah Ammar
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5528968287
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Qmckl TC JAstrow: jast -> j2e
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2024-10-06 13:21:53 +02:00 |
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df01997603
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Add possibility to use spherical trexio files
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2024-09-13 13:37:47 +02:00 |
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eginer
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3600c3c5ca
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removed stupid dead link for PYSCF_EOMCC.py
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2024-05-22 17:02:26 +02:00 |
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eginer
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fca30b9479
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minor modifs
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2024-05-21 13:01:48 +02:00 |
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eginer
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6fb0f2a58e
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modified scripts/get_fci_tc_conv.sh according to new printing
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2024-05-21 12:53:55 +02:00 |
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eginer
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7335e29784
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updated get_fci_tc_conv.sh
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2024-05-06 17:47:48 +02:00 |
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43b83ee8e9
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Better error message
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2024-04-09 12:34:35 +02:00 |
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00859876d5
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Fixed read/write in qp_edit
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2024-03-18 17:53:22 +01:00 |
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a29c67a738
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Implemented #322
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2024-03-16 15:21:40 +01:00 |
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eginer
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3f861a41b5
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added the thresh_de_tc_angles keyword in minimize tc angles
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2024-03-08 17:27:18 +01:00 |
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4f296efb66
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Fixed qp_export_as_tgz
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2023-12-05 17:19:47 +01:00 |
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d4d4393956
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cas_ful -> cas_full
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2023-11-11 16:13:23 +01:00 |
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6b4b7afbe4
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Merge branch 'macos' into dev-stable
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2023-10-23 15:30:35 +02:00 |
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8b34372baa
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Merged erf modules, and moved mu_erf into hamiltonian module
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2023-10-16 16:18:58 +02:00 |
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145e18f394
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Fixed openmp bug
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2023-09-26 18:39:13 +02:00 |
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cfd0c87505
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Added script to import CHAMP Jastrow
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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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c44d624ceb
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Added Jastrow parameters in EZFIO
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2023-09-19 15:26:50 +02:00 |
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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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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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f9fdd1effd
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python -> python3
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2023-08-21 14:54:41 +02:00 |
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caa11f20ea
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Fixed singles when no beta exc
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2023-06-10 11:56:07 +02:00 |
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4cc8dae420
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Improve 5idx
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2023-06-02 20:32:31 +02:00 |
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3306d26e0e
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Fix import_trexio
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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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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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