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mirror of https://github.com/QuantumPackage/qp2.git synced 2025-03-31 14:01:36 +02:00

2612 Commits

Author SHA1 Message Date
989fcb81b0 Symmetrize pseudo one_e integrals 2025-03-25 17:17:37 +01:00
68a48e137f Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2025-03-22 00:51:26 +01:00
bdcf7ec432 Fix spin_det_search_key 2025-03-22 00:49:00 +01:00
910cffee7a Fixed integrals broken in 854b9177 2025-03-21 23:36:07 +01:00
06c788cf9c Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2025-03-21 23:14:03 +01:00
976c5aeb5e Add a few functions for spherical/cartesian arrays 2025-03-21 23:13:55 +01:00
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7a2e24765c Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2025-03-20 15:35:40 +01:00
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b1fa902513 added test_extra_basis 2025-03-20 15:35:13 +01:00
66ce7bba22 Fixed trexio bug when $USERB is not specified 2025-03-20 15:19:26 +01:00
9c1f811800 Fixed representations in spherical AOs 2025-03-20 12:14:31 +01:00
8ca5bc68da Fix basis correction 2025-03-20 11:49:21 +01:00
854b917735 Fixed guess 2025-03-19 17:15:26 +01:00
3978c4f47f
Merge pull request #366 from joguenzl/nao-import
Nao import
2025-03-19 10:14:20 +01:00
joguenzl
120a94e3b5 Fix type 2025-03-17 17:55:36 +01:00
joguenzl
2c73762170 Allow import of core_hamiltonian if kinetic and nuclear matrices are not provided 2025-03-17 16:46:12 +01:00
joguenzl
f3f3f3f135 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2025-03-17 16:00:19 +01:00
joguenzl
a4b2bea36f Further basis spoofing for NAO import 2025-03-17 15:50:45 +01:00
b5543cb37a Introduced ao_sphe_num 2025-03-14 22:34:49 +01:00
aa70f6fada Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2025-03-14 18:11:46 +01:00
8ae207b343 Implemented cartesian -> spherical AO conversion 2025-03-14 18:11:37 +01:00
d84edaad5f Fix ao_sphe_overlap 2025-03-13 14:36:24 +01:00
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2037939abb corrected a bug in qp2/plugins/local/tuto_plugins/tuto_I/traces_one_e.irp.f 2025-03-12 12:29:29 +01:00
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ffe7a8485f added direct, exchange between extra_basis and usual basis, together with a tuto in ao_extra_basis 2025-03-12 12:25:09 +01:00
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52fdf18e74 added exchange integrals 2025-03-12 11:25:27 +01:00
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a6091ef989 two_e_int.irp.f is OK 2025-03-12 11:18:35 +01:00
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a9a91f5a9f modified fit_1s_basis.irp.f 2025-03-11 23:51:57 +01:00
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8770bf2bf3 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2025-03-11 18:37:12 +01:00
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3552856ca7 working on extra_basis_int 2025-03-11 18:37:00 +01:00
69d5811d14 Change for Powell in geom_opt 2025-03-07 15:54:55 +01:00
ad0c807a53 Change for Powell in geom_opt 2025-03-07 15:41:18 +01:00
1775df957c Added geometry optimization script 2025-03-07 15:31:48 +01:00
fa75be002a Fix irpf90 2025-03-06 18:45:46 +01:00
7d940958a3 Update irpf90 2025-03-06 18:36:40 +01:00
61ddf14ab9 Added average mu(r) with rho^2 2025-02-28 18:04:16 +01:00
bf7734deb1 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2025-02-28 11:42:23 +01:00
de26e8494e Added do_mo_cholesky keyword 2025-02-28 11:39:43 +01:00
db48267259 1/sqrt(2) in basis correction proj 2025-02-27 13:07:59 +01:00
7773fcaab6 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2025-02-26 15:26:32 +01:00
1d5f2f3735 Optim in 2RDM 2025-02-26 15:26:22 +01:00
2655f99622 Accelerated 2rdm 2025-02-26 15:14:51 +01:00
62c13860ba update two_rdm_routines 2025-02-26 14:42:39 +01:00
ed1253f629 Sort indices for faster access in RDM 2025-02-25 18:09:57 +01:00
cbad838a34 increase hard coded max rank of cholesky for ao_two_e_int 2025-02-25 16:06:01 +01:00
d20ac13c4f Added del orbs in reorder_casscf 2025-02-18 11:55:25 +01:00
d04232bb7b Foce ao_normalized=true for qp_create 2025-02-18 11:36:56 +01:00
a1ff1a3efc Fixed qp_create for cc-pcvnz basis 2025-02-17 14:07:12 +01:00
7738a8ab81 Fixed 9a840ae 2025-02-14 12:42:49 +01:00
ed47408948 Forgot EZFIO.cfg in ezfio_files 2025-02-14 11:26:06 +01:00
9a840aee7f Merge branch 'dev-stable' into trexio-convention 2025-02-14 11:18:51 +01:00
bce68e7461 Simplified hij_cache in pt2 2025-02-13 16:06:05 +01:00