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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9d2a2ee754
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Introducing trexion convention
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2025-02-12 12:01:04 +01:00 |
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e38ecc0a49
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2025-02-12 12:00:28 +01:00 |
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fe9ea75ae7
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Added Spd module in OCaml
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2025-02-11 19:02:00 +01:00 |
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ecfcd1c0dd
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2025-02-11 10:55:28 +01:00 |
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eginer
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fcf8898214
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2025-02-07 18:38:58 +01:00 |
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eginer
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25e98da2d6
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added mo_in_r on extra grid
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2025-02-07 18:38:52 +01:00 |
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4ecb15a727
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Trying to fix Davidson in CASSCF
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2025-02-06 19:17:43 +01:00 |
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8975617bf2
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Dgemmized hessmat_taub
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2025-02-06 16:03:37 +01:00 |
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410ed1d562
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Fast 4idx in CASSCF
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2025-02-06 14:18:02 +01:00 |
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077f32836b
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DGEMV in mcscf_fock
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2025-02-06 12:52:33 +01:00 |
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4792e86e4d
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DGEMM in mcscf_fock
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2025-02-06 12:32:07 +01:00 |
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8c7184fb77
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Speed up cache in integrals
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2025-02-06 11:50:11 +01:00 |
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6b597c5cee
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Optimization in CASSCF
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2025-02-06 11:49:42 +01:00 |
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243ee0ed14
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Introduced GPU arrays
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2025-02-05 13:59:37 +01:00 |
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3d46cde2e4
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Cleaning ccsd_spin
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2025-02-05 13:35:38 +01:00 |
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e3e874879f
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Introduced Cholesky in gen_spin_space
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2025-02-04 19:17:33 +01:00 |
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0647a9db5f
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Starting optimization of open-shell ccsd
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2025-02-04 14:49:39 +01:00 |
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dc75f49500
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Added selected MRCI module
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2025-02-03 15:54:10 +01:00 |
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4b9939e738
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Fix qp_exc_energy.py:195: DeprecationWarning: Conversion of an array with ndim > 0 to a scalar is deprecated
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2025-02-03 13:41:46 +01:00 |
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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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