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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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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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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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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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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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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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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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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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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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0fdaa03d99
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added extra basis
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2024-12-04 15:58:59 +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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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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eginer
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d505c26c79
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-11-20 18:10:09 +01:00 |
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eginer
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c0941c5d1d
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added print_n2_related_stuff.irp.f
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2024-11-06 18:12:40 +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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AbdAmmar
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9071a64ce1
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rm deb code from HF module
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2024-10-21 18:16:09 +02:00 |
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AbdAmmar
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398ca5ceb7
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fixed bug in cpx polyn multip
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2024-10-21 18:14:23 +02:00 |
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AbdAmmar
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3589688254
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few opt in cgtos integrals
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2024-10-20 11:18:28 +02:00 |
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