eginer
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77bc5143f5
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ao_cart_two_e_ints compiles
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2025-04-25 12:27:43 +02:00 |
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eginer
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6695444367
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ao_cart_one_ints compiles
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2025-04-25 12:03:51 +02:00 |
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eginer
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451351600e
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problem with python
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2025-04-25 11:32:33 +02:00 |
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eginer
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354f403499
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fixed some bugs, beginning templating ao_two_e_ints map variables
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2025-04-25 10:50:46 +02:00 |
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eginer
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50ca4290a0
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Merge branch 'dev_ao' of https://github.com/QuantumPackage/qp2 into dev_ao
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2025-04-18 18:11:38 +02:00 |
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eginer
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e878b753b6
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on a bien avance vi cholesky.irp.f
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2025-04-18 18:11:14 +02:00 |
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eginer
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a2099d1a89
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trying to compile
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2025-04-18 18:04:24 +02:00 |
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eginer
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0c76c27440
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big work
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2025-04-18 16:37:44 +02:00 |
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eginer
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afe0baa60a
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added two_e_ints_keywords and substitute ao_cart in ao_two_e_ints
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2025-04-18 16:21:02 +02:00 |
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c12693fc9f
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Added jastrow_jast_qmckl_spin_independent
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2025-04-18 11:01:41 +02:00 |
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eginer
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25e7b33bae
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cleaning in ao_one_e_ints
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2025-04-16 12:21:12 +02:00 |
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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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eginer
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a29471dd43
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renamed in mo_coef mo_cart_coef in localization_pipek_sub.irp.f
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2025-04-12 14:31:50 +02:00 |
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eginer
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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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745adbcf31
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no debug_ or test_ prefix in qp programs
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2025-04-12 11:34:35 +02:00 |
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5bc218f7c5
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2025-04-11 19:00:20 +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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17e401eed9
|
fixed 3-body jastrow for qmckl
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2025-04-11 18:32:40 +02:00 |
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eginer
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c9de28b903
|
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
|
adapted rs_ks_scf
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2025-04-03 17:31:08 +02:00 |
|
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
|
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 |
|
eginer
|
e2550f6d99
|
added the possibility to read/write the extra grid and modified the script to copy the grid
|
2025-04-01 16:18:07 +02:00 |
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989fcb81b0
|
Symmetrize pseudo one_e integrals
|
2025-03-25 17:17:37 +01:00 |
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68a48e137f
|
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
|
Fix spin_det_search_key
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2025-03-22 00:49:00 +01:00 |
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910cffee7a
|
Fixed integrals broken in 854b9177
|
2025-03-21 23:36:07 +01:00 |
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06c788cf9c
|
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
|
2025-03-21 23:13:55 +01:00 |
|
eginer
|
7a2e24765c
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2025-03-20 15:35:40 +01:00 |
|
eginer
|
b1fa902513
|
added test_extra_basis
|
2025-03-20 15:35:13 +01:00 |
|
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|
66ce7bba22
|
Fixed trexio bug when $USERB is not specified
|
2025-03-20 15:19:26 +01:00 |
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|
9c1f811800
|
Fixed representations in spherical AOs
|
2025-03-20 12:14:31 +01:00 |
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|
8ca5bc68da
|
Fix basis correction
|
2025-03-20 11:49:21 +01:00 |
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854b917735
|
Fixed guess
|
2025-03-19 17:15:26 +01:00 |
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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 |
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|
|
b5543cb37a
|
Introduced ao_sphe_num
|
2025-03-14 22:34:49 +01:00 |
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|
|
aa70f6fada
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2025-03-14 18:11:46 +01:00 |
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8ae207b343
|
Implemented cartesian -> spherical AO conversion
|
2025-03-14 18:11:37 +01:00 |
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