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e3e874879f
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Introduced Cholesky in gen_spin_space
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2025-02-04 19:17:33 +01:00 |
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0647a9db5f
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Starting optimization of open-shell ccsd
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2025-02-04 14:49:39 +01:00 |
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eginer
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ed92eedc8e
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2025-02-04 11:38:21 +01:00 |
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eginer
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6611722d32
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put more explicit print in print_su_pbe_ot.irp.f
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2025-02-04 11:31:11 +01:00 |
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dc75f49500
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Added selected MRCI module
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2025-02-03 15:54:10 +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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c285aaca49
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Stabilize PT2 when expected accuracy is low
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2025-01-31 17:14:49 +01:00 |
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e1523c4929
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Removed irrelevent dependency on cholesky
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2025-01-31 11:40:49 +01:00 |
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3478e741a4
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Updated EZFIO
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2025-01-30 13:13:34 +01:00 |
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7d46b5ce34
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Removed ZeroMQ from AO integrals calculation
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2025-01-27 16:49:43 +01:00 |
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d01e24c302
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Fixed Pointer argument 'map' is not associated
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2025-01-27 16:22:31 +01:00 |
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5cc828c03f
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2025-01-27 13:30:53 +01:00 |
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d102c0f54f
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Fix Cholesky H2O 6-31G
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2025-01-27 13:29:42 +01:00 |
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fb88b29614
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Merge pull request #364 from QuantumPackage/Ydrnan-patch-1
Fix deallocation pt2_serialized
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2025-01-25 01:38:29 +01:00 |
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2f67bd2a07
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Merge pull request #365 from QuantumPackage/Ydrnan-patch-2
Fix segfault in scf
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2025-01-25 01:37:41 +01:00 |
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Yann Damour
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5a591f5240
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Fix segfault in scf
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2025-01-24 20:13:32 +01:00 |
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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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0c6d513bbf
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Implemented single precision for cholesky mo
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2025-01-24 19:07:16 +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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