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1,760 Commits 30 Branches 18 Tags 80 MiB
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Author SHA1 Message Date
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
eginer
7578ce3450 added test_int.irp.f 2022-12-09 18:19:10 +01:00
eginer
0f64565cc8 some conflicts fixed 2022-12-08 17:49:28 +01:00
Emmanuel Giner
2e94a6b1d8
Merge pull request #1 from AbdAmmar/good-dev-tc 
Good dev tc
 2022-12-08 17:46:30 +01:00
eginer
7ce04cdd6a minor modifs 2022-12-08 17:44:40 +01:00
Anthony Scemama
adac3d69c2
Merge pull request #227 from Ydrnan/qp2_add
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typo doc rohf
 2022-12-08 16:13:50 +01:00
ydamour
e9e829daa3 typo doc rohf 2022-12-08 15:51:44 +01:00
AbdAmmar
06a2f32b1d fixed bugs + cleaning in TC-SCF DIIS 2022-12-08 00:35:40 +01:00
Anthony Scemama
050ee3af5d Revert sort from C quicksort
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2022-12-07 18:19:38 +01:00
Anthony Scemama
d5fb21fe12
Merge pull request #225 from AbdAmmar/good-dev-tc 
Good dev tc
 2022-12-07 18:16:58 +01:00
AbdAmmar
f2c3c72978 v0 of DIIS & level shift 2022-12-07 11:26:34 +01:00
Anthony Scemama
3839f05ba0 Unused variable
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2022-12-07 09:53:48 +01:00
eginer
5bd7b7ca6b added grad2_jmu_manu.irp.f grad_lapl_jmu_manu.irp.f listj1b_sorted.irp.f 2022-12-05 12:49:38 +01:00
AbdAmmar
f6f1ca5fa4 opt-cg fixed bug 2022-12-05 01:30:37 +01:00
AbdAmmar
07c82cc7be fixed bug opt-GTOs 2022-12-05 00:31:24 +01:00
AbdAmmar
d889e67146 opt-g added 2022-12-05 00:08:00 +01:00
v1j4y
0234e46e1b Fixed alphalist. 2022-12-04 00:25:15 +01:00
eginer
354ba6cb28 working on test_int in tc_scf 2022-12-02 18:35:03 +01:00
Anthony Scemama
f274641c2a Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2022-12-02 13:56:50 +01:00