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Commit Graph

1696 Commits

Author SHA1 Message Date
de3b42551f
Merge pull request #234 from eginer/dev
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added the possibility of point charges in the Hamiltonian
2023-01-19 17:03:29 +01:00
eginer
ec05b8c329 added the keyword for point charges in ao_one_e_ints 2023-01-18 11:40:14 +01:00
eginer
8ea1b5c023 added the point charges 2023-01-18 11:36:15 +01:00
eginer
7eb14fc0f8 added point charges with the python script to write the point charges 2023-01-18 11:20:39 +01:00
a317506294
Merge pull request #233 from Ydrnan/qp2_add
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bugfix in restore_symmetry
2023-01-18 09:22:44 +01:00
66ce35f5db bugfix in restore_symmetry 2023-01-18 09:05:16 +01:00
eginer
6d7c7ab335 Merge branch 'AbdAmmar-dev' into dev 2023-01-17 17:15:25 +01:00
eginer
f0c6c54072 merging with dev 2023-01-17 17:15:17 +01:00
eginer
7dc17fd2d3 trying to have coherent thresholds in cycle for TC ints 2023-01-17 16:33:40 +01:00
d2f234afb5
Merge pull request #232 from Ydrnan/qp2_add
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avoid uninitialized phase in get_excitation
2023-01-17 13:50:44 +01:00
e953cf4415 avoid uninitialized phase in get_excitation 2023-01-17 13:40:59 +01:00
b101fd398d Removed collapse 2023-01-17 13:38:50 +01:00
2f937cbca4 Use Yann's restore_symmetry 2023-01-17 13:07:50 +01:00
c41bef4a8e Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2023-01-17 10:20:37 +01:00
5e508c44e7
Merge pull request #231 from Ydrnan/qp2_add
fast restore symmetry
2023-01-17 10:20:18 +01:00
58c13e903c Merge branch 'dev' of https://github.com/quantumpackage/qp2 into dev 2023-01-17 11:13:40 +02:00
3d15420fb9 Configuration for LUMI 2023-01-17 11:12:54 +02:00
cbf6eeb2ed
Merge pull request #230 from AbdAmmar/dev
clean fork with + TC stuffs
2023-01-17 10:11:27 +01:00
17add36bda remove error, replace symmetry condition 2023-01-17 09:49:14 +01:00
0f9b2dbfe4 fast restore symmetry 2023-01-17 01:54:58 +01:00
Abdallah Ammar
92a4e33f8a clean fork with + TC stuffs 2023-01-16 23:36:05 +01:00
7ba01f37b4
Merge pull request #228 from Ydrnan/qp2_add
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fix csf
2023-01-10 12:24:51 +01:00
a3dd019144 Fixed problem of buffer size in MO transformation
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2023-01-09 12:25:03 +01:00
5911d134ef Cleaning 2023-01-09 12:07:41 +01:00
b4f233ae85 Fixed qp_convert 2023-01-09 11:00:07 +01:00
1a12e7f308 Fixed AO normalization problem 2023-01-09 10:51:12 +01:00
547e6e8823 fix csf 2023-01-02 09:28:42 +01:00
4c69fa2010 Fix csf
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2022-12-31 12:50:08 +01:00
9ae324001e Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-12-23 18:31:55 +01:00
aab67a1517 Fix warning in CSF: 2022-12-23 18:31:45 +01:00
e7428c50b8 Fixed Davidson 2022-12-23 18:31:27 +01:00
Emmanuel Giner
fe1daab218
Merge pull request #2 from AbdAmmar/good-dev-tc
Good dev tc
2022-12-22 21:41:37 +01:00
AbdAmmar
43e9b8c687 modif in save for TC qmccchem 2022-12-22 17:53:31 +01:00
AbdAmmar
2684061402 merged with MANU 2022-12-22 14:56:27 +01:00
AbdAmmar
6c0fb305b9 Merge branch 'eginer-dev' into good-dev-tc 2022-12-22 14:53:15 +01:00
AbdAmmar
c731e5d627 Fixed Conf 2022-12-22 14:52:26 +01:00
AbdAmmar
eee1fe8673 prep for PR 2022-12-22 14:42:38 +01:00
AbdAmmar
3560133e9c added explicit PROVIDE in F(3e) 2022-12-22 00:46:31 +01:00
AbdAmmar
8eecb342c9 fixed bug in AO Fock UHF 2022-12-21 14:10:39 +01:00
eginer
f7e58e4a63 added print_hmat and sparse_mat 2022-12-21 13:54:20 +01:00
AbdAmmar
76d502bd35 added UHF Fock matrices 2022-12-21 00:40:24 +01:00
1529e750ec
Merge pull request #222 from v1j4y/csf_verified
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Fix iand csf
2022-12-20 11:38:21 +01:00
eginer
a3bc5fd421 added the computation of 3-e term for energy in open-shell tc_scf 2022-12-20 00:07:52 +01:00
v1j4y
4b52bc4a51 Revert to default diagonalization method. 2022-12-19 14:05:45 +01:00
v1j4y
16913557ca Fixed bugs. Looks like S=1 Nint>1 is also working. 2022-12-19 13:56:27 +01:00
v1j4y
82409885de Fixed some bugs in generating alphs. 2022-12-19 13:55:20 +01:00
v1j4y
0f600519cb Fixed bugs in obtain I. 2022-12-19 13:54:34 +01:00
v1j4y
6f86f05e7f Removed test code. 2022-12-19 13:53:55 +01:00
v1j4y
c3c61d4ba1 Removed debug print. 2022-12-19 13:51:55 +01:00
24e813c48b Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-12-17 03:19:01 +01:00