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ae3ca6d50e
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Added save_energy to casscf
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2025-04-11 19:00:08 +02:00 |
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eginer
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c9de28b903
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fixed bug in Cholesky when too small basis are used
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2025-04-11 11:18:42 +02:00 |
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eginer
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29603f9d91
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adapted rs_ks_scf
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2025-04-03 17:31:08 +02:00 |
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eginer
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160468e99f
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2025-04-02 11:18:32 +02:00 |
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eginer
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c993891378
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added test_e_pol_grid.irp.f
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2025-04-02 11:17:54 +02:00 |
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1a217d2698
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2025-04-01 20:29:39 +02:00 |
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edfa7aeb5e
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Fixed qp_convert now using trexio in the middle
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2025-04-01 20:29:22 +02:00 |
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eginer
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e2550f6d99
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added the possibility to read/write the extra grid and modified the script to copy the grid
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2025-04-01 16:18:07 +02:00 |
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989fcb81b0
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Symmetrize pseudo one_e integrals
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2025-03-25 17:17:37 +01:00 |
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68a48e137f
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2025-03-22 00:51:26 +01:00 |
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bdcf7ec432
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Fix spin_det_search_key
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2025-03-22 00:49:00 +01:00 |
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910cffee7a
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Fixed integrals broken in 854b9177
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2025-03-21 23:36:07 +01:00 |
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06c788cf9c
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2025-03-21 23:14:03 +01:00 |
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976c5aeb5e
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Add a few functions for spherical/cartesian arrays
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2025-03-21 23:13:55 +01:00 |
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eginer
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7a2e24765c
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2025-03-20 15:35:40 +01:00 |
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eginer
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b1fa902513
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added test_extra_basis
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2025-03-20 15:35:13 +01:00 |
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66ce7bba22
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Fixed trexio bug when $USERB is not specified
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2025-03-20 15:19:26 +01:00 |
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9c1f811800
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Fixed representations in spherical AOs
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2025-03-20 12:14:31 +01:00 |
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8ca5bc68da
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Fix basis correction
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2025-03-20 11:49:21 +01:00 |
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854b917735
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Fixed guess
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2025-03-19 17:15:26 +01:00 |
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3978c4f47f
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Merge pull request #366 from joguenzl/nao-import
Nao import
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2025-03-19 10:14:20 +01:00 |
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joguenzl
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120a94e3b5
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Fix type
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2025-03-17 17:55:36 +01:00 |
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joguenzl
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2c73762170
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Allow import of core_hamiltonian if kinetic and nuclear matrices are not provided
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2025-03-17 16:46:12 +01:00 |
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joguenzl
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f3f3f3f135
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2025-03-17 16:00:19 +01:00 |
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joguenzl
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a4b2bea36f
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Further basis spoofing for NAO import
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2025-03-17 15:50:45 +01:00 |
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b5543cb37a
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Introduced ao_sphe_num
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2025-03-14 22:34:49 +01:00 |
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aa70f6fada
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2025-03-14 18:11:46 +01:00 |
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8ae207b343
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Implemented cartesian -> spherical AO conversion
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2025-03-14 18:11:37 +01:00 |
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d84edaad5f
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Fix ao_sphe_overlap
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2025-03-13 14:36:24 +01:00 |
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eginer
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2037939abb
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corrected a bug in qp2/plugins/local/tuto_plugins/tuto_I/traces_one_e.irp.f
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2025-03-12 12:29:29 +01:00 |
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eginer
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ffe7a8485f
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added direct, exchange between extra_basis and usual basis, together with a tuto in ao_extra_basis
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2025-03-12 12:25:09 +01:00 |
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eginer
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52fdf18e74
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added exchange integrals
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2025-03-12 11:25:27 +01:00 |
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eginer
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a6091ef989
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two_e_int.irp.f is OK
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2025-03-12 11:18:35 +01:00 |
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eginer
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a9a91f5a9f
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modified fit_1s_basis.irp.f
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2025-03-11 23:51:57 +01:00 |
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eginer
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8770bf2bf3
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2025-03-11 18:37:12 +01:00 |
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eginer
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3552856ca7
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working on extra_basis_int
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2025-03-11 18:37:00 +01:00 |
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69d5811d14
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Change for Powell in geom_opt
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2025-03-07 15:54:55 +01:00 |
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ad0c807a53
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Change for Powell in geom_opt
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2025-03-07 15:41:18 +01:00 |
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1775df957c
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Added geometry optimization script
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2025-03-07 15:31:48 +01:00 |
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fa75be002a
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Fix irpf90
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2025-03-06 18:45:46 +01:00 |
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7d940958a3
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Update irpf90
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2025-03-06 18:36:40 +01:00 |
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61ddf14ab9
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Added average mu(r) with rho^2
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2025-02-28 18:04:16 +01:00 |
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bf7734deb1
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2025-02-28 11:42:23 +01:00 |
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de26e8494e
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Added do_mo_cholesky keyword
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2025-02-28 11:39:43 +01:00 |
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db48267259
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1/sqrt(2) in basis correction proj
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2025-02-27 13:07:59 +01:00 |
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7773fcaab6
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2025-02-26 15:26:32 +01:00 |
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1d5f2f3735
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Optim in 2RDM
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2025-02-26 15:26:22 +01:00 |
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2655f99622
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Accelerated 2rdm
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2025-02-26 15:14:51 +01:00 |
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62c13860ba
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update two_rdm_routines
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2025-02-26 14:42:39 +01:00 |
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ed1253f629
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Sort indices for faster access in RDM
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2025-02-25 18:09:57 +01:00 |
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