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e1e9ae0941
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fix warning
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2023-01-23 19:04:33 +01:00 |
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600ef80784
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Merge pull request #235 from eginer/dev
Optimisation HTC matrix elements
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2023-01-23 16:21:37 +01:00 |
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eginer
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20da577c4f
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added new timing test
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2023-01-22 17:00:55 +01:00 |
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eginer
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d0fecfa845
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parallelized the two electron terms for opt doubles tc
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2023-01-20 18:14:29 +01:00 |
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eginer
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a5ded6cd59
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added providers for the totally symmetrized integrals
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2023-01-20 17:30:08 +01:00 |
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eginer
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9eba8d692d
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optimized all matrix elements with three body terms
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2023-01-20 16:33:37 +01:00 |
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eginer
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ac2ebda9ce
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beginning to work on double exc with optimization
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2023-01-20 15:49:39 +01:00 |
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eginer
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f1137bc883
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beginning to optimize the double excitations for TC
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2023-01-20 14:57:21 +01:00 |
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eginer
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721e0963b9
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working on TC Slater matrix elements
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2023-01-20 11:31:28 +01:00 |
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eginer
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7a144bc1a2
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renamed a file
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2023-01-20 11:20:26 +01:00 |
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eginer
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0011aa2bc2
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TC single excitations H matrix elements work with Fock matrix
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2023-01-20 11:19:38 +01:00 |
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eginer
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f0178d09a2
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diagonal matrix elements work with 3-e a la fock
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2023-01-19 22:34:11 +01:00 |
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eginer
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4ee0802150
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two body part up to single excitations work with fock
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2023-01-19 19:29:26 +01:00 |
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eginer
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1651242fba
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beginning to optimize the single excitations on tc
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2023-01-19 18:45:43 +01:00 |
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eginer
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2e45413f44
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added optimization for Slater_tc in two-e elements
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2023-01-19 17:59:10 +01:00 |
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de3b42551f
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Merge pull request #234 from eginer/dev
added the possibility of point charges in the Hamiltonian
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2023-01-19 17:03:29 +01:00 |
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eginer
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ec05b8c329
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added the keyword for point charges in ao_one_e_ints
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2023-01-18 11:40:14 +01:00 |
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eginer
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8ea1b5c023
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added the point charges
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2023-01-18 11:36:15 +01:00 |
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eginer
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7eb14fc0f8
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added point charges with the python script to write the point charges
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2023-01-18 11:20:39 +01:00 |
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66ce35f5db
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bugfix in restore_symmetry
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2023-01-18 09:05:16 +01:00 |
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eginer
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f0c6c54072
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merging with dev
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2023-01-17 17:15:17 +01:00 |
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eginer
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7dc17fd2d3
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trying to have coherent thresholds in cycle for TC ints
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2023-01-17 16:33:40 +01:00 |
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d2f234afb5
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Merge pull request #232 from Ydrnan/qp2_add
avoid uninitialized phase in get_excitation
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2023-01-17 13:50:44 +01:00 |
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e953cf4415
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avoid uninitialized phase in get_excitation
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2023-01-17 13:40:59 +01:00 |
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b101fd398d
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Removed collapse
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2023-01-17 13:38:50 +01:00 |
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2f937cbca4
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Use Yann's restore_symmetry
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2023-01-17 13:07:50 +01:00 |
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5e508c44e7
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Merge pull request #231 from Ydrnan/qp2_add
fast restore symmetry
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2023-01-17 10:20:18 +01:00 |
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17add36bda
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remove error, replace symmetry condition
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2023-01-17 09:49:14 +01:00 |
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0f9b2dbfe4
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fast restore symmetry
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2023-01-17 01:54:58 +01:00 |
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Abdallah Ammar
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92a4e33f8a
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clean fork with + TC stuffs
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2023-01-16 23:36:05 +01:00 |
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7ba01f37b4
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Merge pull request #228 from Ydrnan/qp2_add
fix csf
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2023-01-10 12:24:51 +01:00 |
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a3dd019144
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Fixed problem of buffer size in MO transformation
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2023-01-09 12:25:03 +01:00 |
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5911d134ef
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Cleaning
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2023-01-09 12:07:41 +01:00 |
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1a12e7f308
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Fixed AO normalization problem
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2023-01-09 10:51:12 +01:00 |
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547e6e8823
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fix csf
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2023-01-02 09:28:42 +01:00 |
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4c69fa2010
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Fix csf
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2022-12-31 12:50:08 +01:00 |
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9ae324001e
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-12-23 18:31:55 +01:00 |
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aab67a1517
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Fix warning in CSF:
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2022-12-23 18:31:45 +01:00 |
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e7428c50b8
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Fixed Davidson
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2022-12-23 18:31:27 +01:00 |
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AbdAmmar
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43e9b8c687
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modif in save for TC qmccchem
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2022-12-22 17:53:31 +01:00 |
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AbdAmmar
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2684061402
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merged with MANU
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2022-12-22 14:56:27 +01:00 |
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AbdAmmar
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c731e5d627
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Fixed Conf
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2022-12-22 14:52:26 +01:00 |
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AbdAmmar
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eee1fe8673
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prep for PR
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2022-12-22 14:42:38 +01:00 |
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AbdAmmar
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3560133e9c
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added explicit PROVIDE in F(3e)
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2022-12-22 00:46:31 +01:00 |
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AbdAmmar
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8eecb342c9
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fixed bug in AO Fock UHF
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2022-12-21 14:10:39 +01:00 |
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eginer
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f7e58e4a63
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added print_hmat and sparse_mat
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2022-12-21 13:54:20 +01:00 |
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AbdAmmar
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76d502bd35
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added UHF Fock matrices
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2022-12-21 00:40:24 +01:00 |
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1529e750ec
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Merge pull request #222 from v1j4y/csf_verified
Fix iand csf
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2022-12-20 11:38:21 +01:00 |
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eginer
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a3bc5fd421
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added the computation of 3-e term for energy in open-shell tc_scf
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2022-12-20 00:07:52 +01:00 |
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v1j4y
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4b52bc4a51
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Revert to default diagonalization method.
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2022-12-19 14:05:45 +01:00 |
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