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Mono Color

• 077f32836b DGEMV in mcscf_fock Anthony Scemama 2025-02-06 12:52:33 +01:00
• 4792e86e4d DGEMM in mcscf_fock Anthony Scemama 2025-02-06 12:31:31 +01:00
• 8c7184fb77 Speed up cache in integrals Anthony Scemama 2025-02-06 11:50:11 +01:00
• 6b597c5cee Optimization in CASSCF Anthony Scemama 2025-02-06 11:49:42 +01:00
• 243ee0ed14 Introduced GPU arrays Anthony Scemama 2025-02-05 13:59:37 +01:00
• 3d46cde2e4 Cleaning ccsd_spin Anthony Scemama 2025-02-05 13:35:38 +01:00
• 2586b8dc47 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2025-02-04 19:18:30 +01:00
• e3e874879f Introduced Cholesky in gen_spin_space Anthony Scemama 2025-02-04 18:11:47 +01:00
• 0647a9db5f Starting optimization of open-shell ccsd Anthony Scemama 2025-02-04 14:49:39 +01:00
• ed92eedc8e Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2025-02-04 11:38:21 +01:00
• 6611722d32 put more explicit print in print_su_pbe_ot.irp.f eginer 2025-02-04 11:31:11 +01:00
• dc75f49500 Added selected MRCI module Anthony Scemama 2025-02-03 14:05:28 +01:00
• 4b9939e738 Fix qp_exc_energy.py:195: DeprecationWarning: Conversion of an array with ndim > 0 to a scalar is deprecated Anthony Scemama 2025-02-03 13:41:46 +01:00
• c285aaca49 Stabilize PT2 when expected accuracy is low Anthony Scemama 2025-01-31 17:14:49 +01:00
• e1523c4929 Removed irrelevent dependency on cholesky Anthony Scemama 2025-01-31 11:40:49 +01:00
• 3478e741a4 Updated EZFIO Anthony Scemama 2025-01-30 13:13:34 +01:00
• 7d46b5ce34 Removed ZeroMQ from AO integrals calculation Anthony Scemama 2025-01-27 16:36:35 +01:00
• d01e24c302 Fixed Pointer argument 'map' is not associated Anthony Scemama 2025-01-27 16:22:31 +01:00
• 5cc828c03f Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2025-01-27 13:30:53 +01:00
• d102c0f54f Fix Cholesky H2O 6-31G Anthony Scemama 2025-01-27 13:29:42 +01:00
• fb88b29614
  Merge pull request #364 from QuantumPackage/Ydrnan-patch-1 Anthony Scemama 2025-01-25 01:38:29 +01:00
• 2f67bd2a07
  Merge pull request #365 from QuantumPackage/Ydrnan-patch-2 Anthony Scemama 2025-01-25 01:37:41 +01:00
• 5a591f5240
  Fix segfault in scf Ydrnan-patch-2 Yann Damour 2025-01-24 20:13:32 +01:00
• 11b6525996
  Fix deallocation pt2_serialized Ydrnan-patch-1 Yann Damour 2025-01-24 19:08:38 +01:00
• 0c6d513bbf Implemented single precision for cholesky mo Anthony Scemama 2025-01-24 19:07:16 +01:00
• 081df88585 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2025-01-24 11:22:06 +01:00
• dc0851d008 print_energy uses only CI energy now Anthony Scemama 2025-01-24 11:18:07 +01:00
• 42fff288d5 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2025-01-23 12:55:22 +01:00
• fd6807eaa5 modified mol properties with transition dipole with DFT grid eginer 2025-01-23 12:55:11 +01:00
• b9d178eb41
  Merge pull request #363 from QuantumPackage/fix-trexio Anthony Scemama 2025-01-22 14:26:44 +01:00
• ef234305e7 Fixed ao_normalization. CP2K OK Anthony Scemama 2025-01-22 11:06:53 +01:00
• db443e0a5a Put back ddot for AMD Anthony Scemama 2025-01-21 18:20:43 +01:00
• 1a5f0b3e38 Accelerated cholesky integrals in pt2 Anthony Scemama 2025-01-21 17:48:37 +01:00
• 33ff78d7b3 Fixed TREXIO norm problems Anthony Scemama 2025-01-21 16:04:20 +01:00
• 360aae7a10 Bug axes fixed Anthony Scemama 2025-01-20 19:35:24 +01:00
• 0771536f62 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2025-01-20 19:21:37 +01:00
• a7bf04962b Fixed size of mo_integrals_cache Anthony Scemama 2025-01-20 19:21:30 +01:00
• 1b7f92e604
  Merge pull request #362 from QuantumPackage/Ydrnan-patch-1 Anthony Scemama 2025-01-20 18:40:44 +01:00
• f05461a2bc Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2025-01-20 18:19:21 +01:00
• 348f606791 Provide mo...in_map -> all_mo_integrals Anthony Scemama 2025-01-20 18:03:19 +01:00
• 09f6d338e8 provide all_mo_integrals Anthony Scemama 2025-01-20 17:56:13 +01:00
• b0191f2c72
  Update qp_import_trexio.py Yann Damour 2025-01-17 04:24:27 +01:00
• ebce2854e9 removed free from grid_becke_vector eginer 2025-01-15 10:45:44 +01:00
• 46f11e9dab removed stupid bug in casscf neworbs eginer 2024-12-30 15:20:37 +01:00
• 2e95a05366 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2024-12-30 14:35:09 +01:00
• 0f6caa3ac0 fixed a stupid bug in f_psi_i_a_v_utils.irp.f eginer 2024-12-30 14:31:02 +01:00
• cf64024884 minor modifs eginer 2024-12-20 16:08:43 +01:00
• 2865ff8a70 Fixed qp set_file autocompletion Anthony Scemama 2024-12-19 09:36:32 +01:00
• 88c49a03ce Fixed qp_import_trexio.py Anthony Scemama 2024-12-18 17:01:31 +01:00
• 31ddd20bf9 Finally fixed completion of qp set_file Anthony Scemama 2024-12-18 11:21:37 +01:00
• e0d93d193b ao_extra_one_e_dm works eginer 2024-12-18 10:42:26 +01:00
• a61f6291da Removed dupicate provider Anthony Scemama 2024-12-17 10:47:31 +01:00
• b3f481b11a Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2024-12-16 19:01:42 +01:00
• fe675fab92 fixed the Input_ao_extra_basis.ml and beginning to work on extra_basis eginer 2024-12-16 19:01:31 +01:00
• f6661b64c3 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-12-16 17:13:44 +01:00
• 5421126fc1 Fixed NAO import TREXIO Anthony Scemama 2024-12-16 17:13:32 +01:00
• b17934d604 merge eginer 2024-12-13 17:36:19 +01:00
• 3465065264 added transform basis eginer 2024-12-13 17:35:24 +01:00
• e4b9e4a901 fitting ok eginer 2024-12-12 12:32:41 +01:00
• 67d2301fde beginning the fit on 1s functions eginer 2024-12-11 14:30:42 +01:00
• bb8ecd90e8 all one-body potentials are OK eginer 2024-12-06 15:47:48 +01:00
• 7bce3135aa mixed one-e integrals work eginer 2024-12-06 15:05:47 +01:00
• 210179e8a0 pot_ao_extra ints work eginer 2024-12-06 14:55:44 +01:00
• 1931b80fc5 Fixing trexio import Anthony Scemama 2024-12-05 16:05:22 +01:00
• 0fdaa03d99 added extra basis eginer 2024-12-04 15:58:59 +01:00
• 16a7bdc4b0 Update trexio Anthony Scemama 2024-12-04 13:58:50 +01:00
• 5dec303871 Fix PySCF import Anthony Scemama 2024-12-03 13:44:55 +01:00
• 80e0aaec6b Introduced ao_two_e_integral_general Anthony Scemama 2024-12-02 16:47:57 +01:00
• 7a0194d576 Fixed problems with trexio files coming from cp2k Anthony Scemama 2024-11-27 14:19:53 +01:00
• c35278cddb Moved use_pw into ao_basis module, and ao_one_e_integrals_from_mo in mo_one_e_ints Anthony Scemama 2024-11-26 16:55:57 +01:00
• 91be8820e6 moved the use_pw in ao_one_e_ints eginer 2024-11-25 17:55:27 +01:00
• 560406c1fd Removed print in trexio interface Anthony Scemama 2024-11-25 15:11:22 +01:00
• 25b175df2f Fix TREXIO import problems Anthony Scemama 2024-11-25 15:08:13 +01:00
• 8f54963655 moved ao_one_e_integrals_from_mo into mo_one_e_ints eginer 2024-11-20 18:26:27 +01:00
• d505c26c79 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2024-11-20 18:10:09 +01:00
• c0941c5d1d added print_n2_related_stuff.irp.f eginer 2024-11-06 18:12:40 +01:00
• 869e45a7e5 Fixed qp_import_trexio.py Anthony Scemama 2024-11-01 10:36:32 +01:00
• b68cc4ef9a qp_import_trexio.py Anthony Scemama 2024-11-01 10:30:54 +01:00
• 1d4dbad7e5 Importing pseudo from trexio Anthony Scemama 2024-10-31 15:13:02 +01:00
• 060f838718
  Merge pull request #355 from AbdAmmar/dev-stable AbdAmmar 2024-10-21 18:18:00 +02:00
• 9071a64ce1 rm deb code from HF module AbdAmmar 2024-10-21 18:16:09 +02:00
• 398ca5ceb7 fixed bug in cpx polyn multip AbdAmmar 2024-10-21 18:14:23 +02:00
• 3589688254 few opt in cgtos integrals AbdAmmar 2024-10-20 11:18:28 +02:00
• a38bf1bcb2 fixed bug in cpx overlap AbdAmmar 2024-10-19 23:20:37 +02:00
• 60c406a659 opt in Fc_integral AbdAmmar 2024-10-19 23:12:30 +02:00
• 340ed7a240
  Merge pull request #354 from AbdAmmar/dev-stable AbdAmmar 2024-10-18 20:05:46 +02:00
• 7dff773ab7 Merge remote-tracking branch 'origin/dev-stable' into dev-stable AbdAmmar 2024-10-18 19:56:05 +02:00
• 769b2e4a35
  Merge pull request #44 from QuantumPackage/dev-stable AbdAmmar 2024-10-18 19:52:01 +02:00
• f6728533f9 fixed index-4 bug in use_pw AbdAmmar 2024-10-18 19:04:49 +02:00
• ed6e77d45e Fixed assert tooth width Anthony Scemama 2024-10-18 16:52:28 +02:00
• 38481ad2c0 Fix mmap when qp set_file has not been called Anthony Scemama 2024-10-18 16:49:26 +02:00
• 45481ac08e fixed pw-centering-related bug in cGTOs kinetic integrals AbdAmmar 2024-10-18 13:42:51 +02:00
• d77f48b63c Removed hij_cache giving wrong PT2 Anthony Scemama 2024-10-18 13:22:19 +02:00
• 4da6a2aea0 fixed bug in cGTOS overlaps AbdAmmar 2024-10-18 09:50:39 +02:00
• fda1d77d9d fix mo_map_size Anthony Scemama 2024-10-17 19:29:47 +02:00
• ff63afa797 working on maney center problem in cgtos AbdAmmar 2024-10-17 19:14:22 +02:00
• 8669b46de1 improv cpx erf calculation AbdAmmar 2024-10-17 00:25:02 +02:00
• 078163f900
  Merge pull request #43 from QuantumPackage/dev-stable AbdAmmar 2024-10-16 17:58:20 +02:00
• 48b4a8d1e2 Fixes #353: allows more than 2 TB machines Anthony Scemama 2024-10-16 15:05:32 +02:00
• ecd6471aae Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2024-10-16 14:57:17 +02:00