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Mono Color

• a55c0298f1 Merge branch 'dev_ao' of github.com:QuantumPackage/qp2 into dev_ao dev_ao Anthony Scemama 2025-04-20 01:34:27 +02:00
• 2c2461a703 Merge branch 'master' into dev_ao Anthony Scemama 2025-04-20 01:34:18 +02:00
• 772698f9a9 Merge branch 'master' into dev-stable dev-stable Anthony Scemama 2025-04-20 01:34:03 +02:00
• 64e5ab272f Update Ubuntu in CI master Anthony Scemama 2025-04-20 01:26:47 +02:00
• 50ca4290a0 Merge branch 'dev_ao' of https://github.com/QuantumPackage/qp2 into dev_ao eginer 2025-04-18 18:11:38 +02:00
• e878b753b6 on a bien avance vi cholesky.irp.f eginer 2025-04-18 18:11:14 +02:00
• a2099d1a89 trying to compile eginer 2025-04-18 18:04:24 +02:00
• 0c76c27440 big work eginer 2025-04-18 16:37:44 +02:00
• afe0baa60a added two_e_ints_keywords and substitute ao_cart in ao_two_e_ints eginer 2025-04-18 16:21:02 +02:00
• 84a8f476e7 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2025-04-18 11:08:34 +02:00
• 340c63adab Added jastrow_jast_qmckl_spin_independent Anthony Scemama 2025-04-18 11:01:41 +02:00
• c12693fc9f Added jastrow_jast_qmckl_spin_independent Anthony Scemama 2025-04-18 11:01:41 +02:00
• 25e7b33bae cleaning in ao_one_e_ints eginer 2025-04-16 12:21:12 +02:00
• 5f1ab387cb added the identity matrix in ao_one_e_ints/ao_spherical.irp.f eginer 2025-04-16 11:21:10 +02:00
• 3d4dc2a225
  Merge pull request #367 from matteo-peria/dev-stable Emmanuel Giner 2025-04-15 23:13:34 +02:00
• 0bcbdb44c5 minor modif in ao_spherical and ao_ortho_canonical eginer 2025-04-15 15:43:22 +02:00
• b4b6ef4266 added ~/qp2/src/ao_cart_one_e_ints eginer 2025-04-12 16:28:42 +02:00
• b7ae1054f4 trying to compile HF eginer 2025-04-12 16:16:40 +02:00
• 5d16beceb9 aos_in_r eginer 2025-04-12 16:04:42 +02:00
• 7d22e803f6 added the general transformation matrix cartesian to ao_basis eginer 2025-04-12 15:35:23 +02:00
• 0d8cd78b1f clean renaming in ao_cart_basis eginer 2025-04-12 14:48:27 +02:00
• a29471dd43 renamed in mo_coef mo_cart_coef in localization_pipek_sub.irp.f eginer 2025-04-12 14:31:50 +02:00
• 95e8c805b6 starting to create cart eginer 2025-04-12 14:30:24 +02:00
• 6c1b5cb770 Added save_energy in mo_optimization Anthony Scemama 2025-04-12 11:35:49 +02:00
• 745adbcf31 no debug_ or test_ prefix in qp programs Anthony Scemama 2025-04-12 11:34:35 +02:00
• 5bc218f7c5 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2025-04-11 19:00:20 +02:00
• ae3ca6d50e Added save_energy to casscf Anthony Scemama 2025-04-11 19:00:08 +02:00
• 17e401eed9 fixed 3-body jastrow for qmckl eginer 2025-04-11 18:32:40 +02:00
• c9de28b903 fixed bug in Cholesky when too small basis are used eginer 2025-04-11 11:18:42 +02:00
• 29603f9d91 adapted rs_ks_scf eginer 2025-04-03 17:31:08 +02:00
• 160468e99f Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2025-04-02 11:18:32 +02:00
• c993891378 added test_e_pol_grid.irp.f eginer 2025-04-02 11:17:54 +02:00
• 1a217d2698 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2025-04-01 20:29:39 +02:00
• edfa7aeb5e Fixed qp_convert now using trexio in the middle Anthony Scemama 2025-04-01 20:29:11 +02:00
• e2550f6d99 added the possibility to read/write the extra grid and modified the script to copy the grid eginer 2025-04-01 16:18:07 +02:00
• 989fcb81b0 Symmetrize pseudo one_e integrals Anthony Scemama 2025-03-25 17:17:37 +01:00
• 68a48e137f Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2025-03-22 00:51:26 +01:00
• bdcf7ec432 Fix spin_det_search_key Anthony Scemama 2025-03-22 00:49:00 +01:00
• 910cffee7a Fixed integrals broken in 854b9177 Anthony Scemama 2025-03-21 23:36:07 +01:00
• 06c788cf9c Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2025-03-21 23:14:03 +01:00
• 976c5aeb5e Add a few functions for spherical/cartesian arrays Anthony Scemama 2025-03-21 23:13:55 +01:00
• 7a2e24765c Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2025-03-20 15:35:40 +01:00
• b1fa902513 added test_extra_basis eginer 2025-03-20 15:35:13 +01:00
• 66ce7bba22 Fixed trexio bug when $USERB is not specified Anthony Scemama 2025-03-20 15:19:26 +01:00
• 9c1f811800 Fixed representations in spherical AOs Anthony Scemama 2025-03-20 12:14:31 +01:00
• 8ca5bc68da Fix basis correction Anthony Scemama 2025-03-20 11:49:21 +01:00
• 854b917735 Fixed guess Anthony Scemama 2025-03-19 17:15:26 +01:00
• 3978c4f47f
  Merge pull request #366 from joguenzl/nao-import Anthony Scemama 2025-03-19 10:14:20 +01:00
• 120a94e3b5 Fix type joguenzl 2025-03-17 17:55:36 +01:00
• 2c73762170 Allow import of core_hamiltonian if kinetic and nuclear matrices are not provided joguenzl 2025-03-17 16:46:12 +01:00
• f3f3f3f135 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable joguenzl 2025-03-17 16:00:19 +01:00
• a4b2bea36f Further basis spoofing for NAO import joguenzl 2025-03-17 15:50:45 +01:00
• b5543cb37a Introduced ao_sphe_num Anthony Scemama 2025-03-14 22:34:49 +01:00
• aa70f6fada Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2025-03-14 18:11:46 +01:00
• 8ae207b343 Implemented cartesian -> spherical AO conversion Anthony Scemama 2025-03-14 18:11:37 +01:00
• d84edaad5f Fix ao_sphe_overlap Anthony Scemama 2025-03-13 14:36:24 +01:00
• 2037939abb corrected a bug in qp2/plugins/local/tuto_plugins/tuto_I/traces_one_e.irp.f eginer 2025-03-12 12:29:29 +01:00
• ffe7a8485f added direct, exchange between extra_basis and usual basis, together with a tuto in ao_extra_basis eginer 2025-03-12 12:25:09 +01:00
• 52fdf18e74 added exchange integrals eginer 2025-03-12 11:25:27 +01:00
• a6091ef989 two_e_int.irp.f is OK eginer 2025-03-12 11:18:35 +01:00
• a9a91f5a9f modified fit_1s_basis.irp.f eginer 2025-03-11 23:51:57 +01:00
• 8770bf2bf3 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2025-03-11 18:37:12 +01:00
• 3552856ca7 working on extra_basis_int eginer 2025-03-11 18:37:00 +01:00
• 69d5811d14 Change for Powell in geom_opt Anthony Scemama 2025-03-07 15:54:55 +01:00
• ad0c807a53 Change for Powell in geom_opt Anthony Scemama 2025-03-07 15:41:18 +01:00
• 1775df957c Added geometry optimization script Anthony Scemama 2025-03-07 15:31:48 +01:00
• fa75be002a Fix irpf90 Anthony Scemama 2025-03-06 18:45:46 +01:00
• 7d940958a3 Update irpf90 Anthony Scemama 2025-03-06 18:36:40 +01:00
• 61ddf14ab9 Added average mu(r) with rho^2 Anthony Scemama 2025-02-28 18:04:16 +01:00
• bf7734deb1 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2025-02-28 11:42:23 +01:00
• de26e8494e Added do_mo_cholesky keyword Anthony Scemama 2025-02-28 11:39:43 +01:00
• db48267259 1/sqrt(2) in basis correction proj Anthony Scemama 2025-02-27 13:07:59 +01:00
• 7773fcaab6 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2025-02-26 15:26:32 +01:00
• 1d5f2f3735 Optim in 2RDM Anthony Scemama 2025-02-26 15:26:22 +01:00
• 2655f99622 Accelerated 2rdm Anthony Scemama 2025-02-26 15:14:51 +01:00
• 62c13860ba update two_rdm_routines Anthony Scemama 2025-02-26 14:42:39 +01:00
• ed1253f629 Sort indices for faster access in RDM Anthony Scemama 2025-02-25 18:09:57 +01:00
• cbad838a34 increase hard coded max rank of cholesky for ao_two_e_int Antoine MARIE 2025-02-25 16:06:01 +01:00
• d20ac13c4f Added del orbs in reorder_casscf Anthony Scemama 2025-02-18 11:55:25 +01:00
• d04232bb7b Foce ao_normalized=true for qp_create Anthony Scemama 2025-02-18 11:36:56 +01:00
• a1ff1a3efc Fixed qp_create for cc-pcvnz basis Anthony Scemama 2025-02-17 14:07:12 +01:00
• 7738a8ab81 Fixed 9a840ae Anthony Scemama 2025-02-14 12:42:49 +01:00
• ed47408948 Forgot EZFIO.cfg in ezfio_files Anthony Scemama 2025-02-14 11:26:06 +01:00
• 9a840aee7f Merge branch 'dev-stable' into trexio-convention Anthony Scemama 2025-02-14 10:37:35 +01:00
• bce68e7461 Simplified hij_cache in pt2 Anthony Scemama 2025-02-13 16:06:05 +01:00
• 96e2783d1e Add possibility of single precision cholesky vectors Anthony Scemama 2025-02-13 15:05:27 +01:00
• 70ad9f31b3 Accelerated PT2-cholesky with dgemm Anthony Scemama 2025-02-13 11:58:46 +01:00
• eb6e1d4339 Introduced qp_bug.irp.f Anthony Scemama 2025-02-13 10:23:52 +01:00
• 69b58f3680 Merge branch 'dev-stable' into trexio-convention Anthony Scemama 2025-02-12 13:28:03 +01:00
• 4a8551be15 Fixing previous commit Anthony Scemama 2025-02-12 13:26:36 +01:00
• 74d56370e8 Added 1 to unsigned shift to avoid zero index Anthony Scemama 2025-02-12 12:02:04 +01:00
• 9d2a2ee754 Introducing trexion convention Anthony Scemama 2025-02-12 12:01:04 +01:00
• e38ecc0a49 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2025-02-12 12:00:28 +01:00
• fe9ea75ae7 Added Spd module in OCaml Anthony Scemama 2025-02-11 19:02:00 +01:00
• ecfcd1c0dd Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable Anthony Scemama 2025-02-11 10:55:28 +01:00
• fcf8898214 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable eginer 2025-02-07 18:38:58 +01:00
• 25e98da2d6 added mo_in_r on extra grid eginer 2025-02-07 18:38:52 +01:00
• 4ecb15a727 Trying to fix Davidson in CASSCF Anthony Scemama 2025-02-06 19:17:43 +01:00
• 8975617bf2 Dgemmized hessmat_taub Anthony Scemama 2025-02-06 15:45:26 +01:00
• 410ed1d562 Fast 4idx in CASSCF Anthony Scemama 2025-02-06 14:18:02 +01:00