LCPQ/qp2
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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-26 22:42:06 +02:00
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1,660 Commits 29 Branches 18 Tags 75 MiB
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54 Commits

Author SHA1 Message Date
eginer
fd051ae020 some cleaning in slow and no slow tc routines
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2023-05-22 18:39:48 +02:00
eginer
daf8b1c3dc renaming the routines in tc slater rules in _slow when they are naively built 2023-05-22 18:17:17 +02:00
eginer
1d5ff0df66 added the possibility to select 3idx, 4-idx and 5idx
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2023-05-22 11:52:16 +02:00
AbdAmmar
15dcd3d18f
Merge pull request #285 from AbdAmmar/dev-stable-tc-scf
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Dev stable tc scf
 2023-05-19 11:37:55 +02:00
eginer
5240c6e1cb added comments in normal_ordered.irp. 2023-05-19 11:33:39 +02:00
Abdallah Ammar
8cefe6eb44 save tc coef 2023-05-13 12:18:36 +02:00
Abdallah Ammar
30649c50af Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable 
Conflicts:
	scripts/qp_extract_cipsi_data.py
 2023-05-12 19:51:04 +02:00
Anthony Scemama
01b70ffb17 Removed penalty method from TCSCF: problem with normal ordering 2023-05-11 22:45:18 +02:00
eginer
2c1812e5ca fixed extrpolation energy in fci_tc_bi
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2023-05-11 10:42:12 +02:00
Abdallah Ammar
cde3ea6fc1 fixed conf 2023-05-06 20:42:39 +02:00
AbdAmmar
17566b8403
Merge pull request #13 from QuantumPackage/dev-stable-tc-scf 
Dev stable tc scf
 2023-05-06 20:29:11 +02:00
AbdAmmar
868d5a162b jast 201 added 2023-05-06 18:25:06 +02:00
AbdAmmar
f4aec2957d norm modif in print_tc_wf 2023-05-02 21:47:29 +02:00
eginer
24ec7f4847 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
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2023-05-02 10:48:09 +02:00
eginer
989affabb8 added some testing PT2 TC programs 2023-05-02 10:47:56 +02:00
eginer
0405a71572 added pt2_tc and pt2_tc_cisd 2023-05-01 14:00:04 +02:00
Abdallah Ammar
e25436de8d minor modif 2023-05-01 09:15:58 +02:00
Anthony Scemama
918839fbf6 Added JSON in FCI_TC 2023-04-24 01:22:24 +02:00
Abdallah Ammar
16a17f021a fixed inout problem 2023-04-16 19:47:00 +02:00
Abdallah Ammar
e4664975e1 fixed bug in tc_bi_ortho 2023-04-15 00:59:22 +02:00
Abdallah Ammar
948f839952 print correctly after diag 2023-04-13 13:22:04 +02:00
Abdallah Ammar
b1df3d6d03 save l/r coef after diag 2023-04-13 13:03:10 +02:00
AbdAmmar
31178523fc
Merge pull request #9 from QuantumPackage/dev-stable-tc-scf 
Dev stable tc scf
 2023-04-12 23:13:21 +02:00
eginer
e3aadcf06c last update on davidson S2 2023-04-12 22:44:14 +02:00
AbdAmmar
ecfcc42320
Merge pull request #8 from QuantumPackage/dev-stable-tc-scf 
Dev stable tc scf
 2023-04-12 21:36:10 +02:00
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