LCPQ/qp2
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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 03:23:29 +01:00
Code Releases Activity
1,724 Commits 30 Branches 18 Tags 80 MiB
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79 Commits

Author SHA1 Message Date
eginer
5cfff229a1 fixed bug in S2 for TC davidson 2023-04-12 18:43:44 +02:00
AbdAmmar
1d4df02362 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf 
Conflicts:
	src/tc_bi_ortho/tc_bi_ortho.irp.f
	src/tc_bi_ortho/tc_h_eigvectors.irp.f
 2023-04-10 20:49:12 +02:00
AbdAmmar
16955745f4 fixed conflict after TC S^2 merge 2023-04-10 20:41:16 +02:00
eginer
367abb3d70 S2 OK in TC
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2023-04-10 19:37:54 +02:00
eginer
fbe8c4b60f working on S2 for TC: davidson with S2 penalty seems to work 2023-04-10 17:53:09 +02:00
eginer
04715abc64 beginning to work on s2 for TC 2023-04-10 16:12:32 +02:00
AbdAmmar
5aed62450e print tc energy: OK 2023-04-05 15:59:38 +02:00
AbdAmmar
ad893e4df4 TC-orthog problem: ok 2023-04-03 14:55:02 +02:00
AbdAmmar
8e031bfb46 tc provide problem solved 2023-04-01 22:06:32 +02:00
AbdAmmar
5f174ef833 Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 2023-03-31 10:32:13 +02:00
AbdAmmar
e076975f90 few modif in save tc-wf for qmcchem 2023-03-31 10:32:02 +02:00
Abdallah Ammar
db7384c18e few modif for excisted states 2023-03-28 12:02:28 +02:00
AbdAmmar
6370d7fce5
Merge pull request #5 from QuantumPackage/dev-stable-tc-scf 
Dev stable tc scf
 2023-03-16 17:19:49 +01:00
eginer
db0c198788 merged with debug-fci-tc
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2023-03-16 14:08:57 +01:00
eginer
22fb8c17e2 fixed the bug of misalignement between coefs and determinants in fci_tc_bi_ortho 2023-03-16 14:00:21 +01:00
AbdAmmar
002371f29c save left_part for qmcchem correctly 2023-03-16 09:01:34 +01:00
eginer
d1068047e8 trying to debug some psi_det_generators stuffs in fci_tc_bi 2023-03-15 14:33:10 +01:00
eginer
4e35f9dbf6 does not work 2023-03-15 11:55:03 +01:00
Abdallah Ammar
e2162d282d non_sym dress: comb 2023-03-15 10:23:48 +01:00
eginer
a284f6f9d8 removed STUPID DAMN BUG in ordering of psi_selectors for TC
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2023-03-14 23:49:38 +01:00
eginer
274e903d3c added spin density 2023-02-24 21:38:09 +01:00
eginer
4f071a59fb added tc_spin_density 2023-02-24 21:25:36 +01:00
eginer
656709b7c1 added tc spin density 2023-02-23 16:12:00 +01:00
eginer
342a337b46 added the nuclear repulsion in src/tc_bi_ortho/slater_tc_opt_diag.irp.f 2023-02-19 10:51:07 +01:00
eginer
69f014bc9c added nuclear repulsion in the diagonal TC matrix element bi_ortho
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2023-02-14 23:45:15 +01:00
eginer
dd4ea54c6c added test in fci_tc_bi_ortho 
changed names in ezfio functions in ortho_three_e_ints

changed names in ezfio functions in ortho_three_e_ints
 2023-02-08 15:36:36 +01:00
eginer
26bdbf7193 modified cipsi_tc_bi_ortho/selection.irp.f 2023-02-08 10:55:03 +01:00
eginer
80b66dee79 added
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2023-02-07 17:24:09 +01:00
eginer
5bd19df0bc added tc_bi_ortho 2023-02-07 17:07:49 +01:00