eginer
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b4b6ef4266
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added ~/qp2/src/ao_cart_one_e_ints
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2025-04-12 16:28:42 +02:00 |
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eginer
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b7ae1054f4
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trying to compile HF
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2025-04-12 16:16:40 +02:00 |
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eginer
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5d16beceb9
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aos_in_r
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2025-04-12 16:04:42 +02:00 |
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eginer
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7d22e803f6
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added the general transformation matrix cartesian to ao_basis
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2025-04-12 15:35:23 +02:00 |
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eginer
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0d8cd78b1f
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clean renaming in ao_cart_basis
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2025-04-12 14:48:27 +02:00 |
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95e8c805b6
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starting to create cart
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2025-04-12 14:30:24 +02:00 |
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6c1b5cb770
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Added save_energy in mo_optimization
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2025-04-12 11:35:49 +02:00 |
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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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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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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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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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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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854b917735
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Fixed guess
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2025-03-19 17:15:26 +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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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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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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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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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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cbad838a34
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increase hard coded max rank of cholesky for ao_two_e_int
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2025-02-25 16:06:01 +01:00 |
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d20ac13c4f
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Added del orbs in reorder_casscf
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2025-02-18 11:55:25 +01:00 |
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ed47408948
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Forgot EZFIO.cfg in ezfio_files
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2025-02-14 11:26:06 +01:00 |
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9a840aee7f
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Merge branch 'dev-stable' into trexio-convention
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2025-02-14 11:18:51 +01:00 |
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bce68e7461
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Simplified hij_cache in pt2
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2025-02-13 16:06:05 +01:00 |
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96e2783d1e
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Add possibility of single precision cholesky vectors
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2025-02-13 15:05:27 +01:00 |
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70ad9f31b3
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Accelerated PT2-cholesky with dgemm
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2025-02-13 11:58:46 +01:00 |
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eb6e1d4339
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Introduced qp_bug.irp.f
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2025-02-13 10:47:48 +01:00 |
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69b58f3680
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Merge branch 'dev-stable' into trexio-convention
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2025-02-12 13:28:03 +01:00 |
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74d56370e8
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Added 1 to unsigned shift to avoid zero index
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2025-02-12 12:02:04 +01:00 |
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