LCPQ/qp2
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1,678 Commits 29 Branches 18 Tags 76 MiB
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1678 Commits

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Author SHA1 Message Date
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
Abdallah Ammar
92a4e33f8a clean fork with + TC stuffs 2023-01-16 23:36:05 +01:00
Anthony Scemama
7ba01f37b4
Merge pull request #228 from Ydrnan/qp2_add
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fix csf
 2023-01-10 12:24:51 +01:00
Anthony Scemama
a3dd019144 Fixed problem of buffer size in MO transformation
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2023-01-09 12:25:03 +01:00
Anthony Scemama
5911d134ef Cleaning 2023-01-09 12:07:41 +01:00
Anthony Scemama
b4f233ae85 Fixed qp_convert 2023-01-09 11:00:07 +01:00
Anthony Scemama
1a12e7f308 Fixed AO normalization problem 2023-01-09 10:51:12 +01:00
ydamour
547e6e8823 fix csf 2023-01-02 09:28:42 +01:00
Anthony Scemama
4c69fa2010 Fix csf
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2022-12-31 12:50:08 +01:00
Anthony Scemama
9ae324001e Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-12-23 18:31:55 +01:00
Anthony Scemama
aab67a1517 Fix warning in CSF: 2022-12-23 18:31:45 +01:00
Anthony Scemama
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
Anthony Scemama
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
Anthony Scemama
24e813c48b Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-12-17 03:19:01 +01:00
Anthony Scemama
feb55d1e66 Fixed LIB 2022-12-17 03:18:58 +01:00
v1j4y
2e0c96fd6b Fixed bug in calculation of Nsomo_J. 2022-12-16 16:02:00 +01:00
v1j4y
bc69ac42b1 restore dimension of alphsIcfg. 2022-12-16 15:01:13 +01:00
v1j4y
a6e844ad61 Looks like CIS is working. 2022-12-16 13:29:59 +01:00
eginer
3f0326e6c2 fixed stupid bug in ao_many_one_e_ints/listj1b_sorted.irp.f 2022-12-16 00:05:51 +01:00
v1j4y
bb0c3e391c Fixed act_bitmask. 2022-12-15 18:54:47 +01:00
v1j4y
5622b9790d Fixed some bugs. Diagonal energy is OK. Some bugs still present. 2022-12-15 17:15:30 +01:00
eginer
0b7c5fcb97 trying to optimize the most intensive part 2022-12-14 18:47:32 +01:00
eginer
a34653b5d1 improved the building of tc_grad_and_lapl_ao_test and #tc_grad_square_ao_test 2022-12-13 18:40:37 +01:00
eginer
23ec3ba18a trying to prune grid points per AO couples 2022-12-12 16:49:31 +01:00
eginer
ce79917152 gain a factor 27 on tc_scf 2022-12-10 17:40:17 +01:00
v1j4y
f291078945 Fixed bug in config CI. 2022-12-10 17:11:19 +01:00
eginer
5358bd9a61 working on the grad squared 2022-12-10 15:23:50 +01:00
AbdAmmar
441ed8ee6b
Merge pull request #4 from eginer/dev 
Dev
 2022-12-10 14:20:46 +01:00
AbdAmmar
d731e31934 fixed bug in vectorized integ 2022-12-10 14:14:45 +01:00
v1j4y
4b3b6300ef Working on obtain I for alpha. 2022-12-10 11:36:12 +01:00
Peter Reinhardt
5dcf28bb3a Added ordering of psi_det_sorted_bit
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2022-12-09 20:06:27 +01:00
eginer
ee987554e7 minor modifs 2022-12-09 18:29:52 +01:00