Yann Damour
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11b6525996
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Fix deallocation pt2_serialized
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2025-01-24 19:08:38 +01:00 |
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081df88585
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2025-01-24 11:22:06 +01:00 |
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dc0851d008
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print_energy uses only CI energy now
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2025-01-24 11:18:07 +01:00 |
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eginer
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42fff288d5
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2025-01-23 12:55:22 +01:00 |
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eginer
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fd6807eaa5
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modified mol properties with transition dipole with DFT grid
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2025-01-23 12:55:11 +01:00 |
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b9d178eb41
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Merge pull request #363 from QuantumPackage/fix-trexio
Fixed TREXIO norm problems
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2025-01-22 14:26:44 +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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db443e0a5a
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Put back ddot for AMD
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2025-01-21 18:20:43 +01:00 |
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1a5f0b3e38
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Accelerated cholesky integrals in pt2
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2025-01-21 18:01:58 +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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360aae7a10
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Bug axes fixed
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2025-01-20 19:35:24 +01:00 |
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0771536f62
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2025-01-20 19:21:37 +01:00 |
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a7bf04962b
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Fixed size of mo_integrals_cache
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2025-01-20 19:21:30 +01:00 |
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1b7f92e604
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Merge pull request #362 from QuantumPackage/Ydrnan-patch-1
primitives_normalized false qp_import_trexio.py
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2025-01-20 18:40:44 +01:00 |
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f05461a2bc
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2025-01-20 18:19:21 +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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09f6d338e8
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provide all_mo_integrals
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2025-01-20 17:56:13 +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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eginer
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ebce2854e9
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removed free from grid_becke_vector
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2025-01-15 10:45:44 +01:00 |
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eginer
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46f11e9dab
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removed stupid bug in casscf neworbs
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2024-12-30 15:20:37 +01:00 |
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eginer
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2e95a05366
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-12-30 14:35:09 +01:00 |
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eginer
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0f6caa3ac0
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fixed a stupid bug in f_psi_i_a_v_utils.irp.f
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2024-12-30 14:31:02 +01:00 |
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eginer
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cf64024884
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minor modifs
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2024-12-20 16:08:43 +01:00 |
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2865ff8a70
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Fixed qp set_file autocompletion
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2024-12-19 09:36:32 +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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31ddd20bf9
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Finally fixed completion of qp set_file
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2024-12-18 11:21:37 +01:00 |
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eginer
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e0d93d193b
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ao_extra_one_e_dm works
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2024-12-18 10:42:26 +01:00 |
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a61f6291da
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Removed dupicate provider
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2024-12-17 10:47:31 +01:00 |
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eginer
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b3f481b11a
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-12-16 19:01:42 +01:00 |
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eginer
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fe675fab92
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fixed the Input_ao_extra_basis.ml and beginning to work on extra_basis
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2024-12-16 19:01:31 +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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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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3465065264
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added transform basis
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2024-12-13 17:35:24 +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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eginer
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67d2301fde
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beginning the fit on 1s functions
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2024-12-11 14:30:42 +01:00 |
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eginer
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bb8ecd90e8
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all one-body potentials are OK
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2024-12-06 15:47:48 +01:00 |
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eginer
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7bce3135aa
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mixed one-e integrals work
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2024-12-06 15:05:47 +01:00 |
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eginer
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210179e8a0
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pot_ao_extra ints work
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2024-12-06 14:55:44 +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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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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16a7bdc4b0
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Update trexio
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2024-12-04 13:58:50 +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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80e0aaec6b
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Introduced ao_two_e_integral_general
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2024-12-02 17:36:49 +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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c35278cddb
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Moved use_pw into ao_basis module, and ao_one_e_integrals_from_mo in mo_one_e_ints
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2024-11-26 16:55:57 +01:00 |
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eginer
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91be8820e6
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moved the use_pw in ao_one_e_ints
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2024-11-25 17:55:27 +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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eginer
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8f54963655
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moved ao_one_e_integrals_from_mo into mo_one_e_ints
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2024-11-20 18:26:27 +01:00 |
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