LCPQ/qp2
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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-31 07:35:38 +01:00
Code Releases Activity
1,522 Commits 30 Branches 18 Tags 80 MiB
16a17f021a
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933 Commits

Author SHA1 Message Date
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
ef34717378 removed s2 penality 2023-04-14 02:12:53 +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
79a7782681 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
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2023-04-12 22:44:28 +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
Emmanuel Giner
3f91ed0bc7
Merge branch 'dev-stable' into dev-stable-tc-scf 2023-04-12 18:50:37 +02:00
eginer
5cfff229a1 fixed bug in S2 for TC davidson 2023-04-12 18:43:44 +02:00
eginer
accf8c28f6 added h_p in davidson diagonalization hS2
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2023-04-11 11:24:04 +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
042159a134 added h_p in davidson diagonalization hS2 2023-04-10 16:50:55 +02:00
AbdAmmar
d67861342a Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf 2023-04-10 16:17:45 +02:00
AbdAmmar
709741668e bug fixed in print tc integrals 2023-04-10 16:17:40 +02:00
eginer
f4bcf66b9b Merge branch 'dev-stable' into dev-stable-tc-scf 2023-04-10 16:13:04 +02:00
eginer
04715abc64 beginning to work on s2 for TC 2023-04-10 16:12:32 +02:00
Abdallah Ammar
2e8ced0eef overlap with dgemm 2023-04-10 16:11:52 +02:00
Anthony Scemama
dee12a7907 Fix call abort
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2023-04-07 08:03:31 +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
eginer
450a80e307 fixed stupid problem in pt_charges
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2023-04-03 14:32:25 +02:00
AbdAmmar
8e031bfb46 tc provide problem solved 2023-04-01 22:06:32 +02:00
eginer
504d46f693 added print_mos
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2023-04-01 18:41:47 +02:00
AbdAmmar
26da365110 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into QuantumPackage-dev-stable-tc-scf 2023-04-01 13:26:54 +02:00
AbdAmmar
0b431b5192 added NEED for dav 2023-04-01 13:24:48 +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
eginer
bcaca2bab1 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
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2023-03-29 15:48:11 +02:00
eginer
6d7d7ccfb4 set the threshold_cycle to 1e-10 by default 2023-03-29 15:47:59 +02:00
Anthony Scemama
65598f02d3 Merge branch 'dev-stable' into dev-stable-tc-scf
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2023-03-28 14:36:34 +02:00
Anthony Scemama
7e617bee13 COLLAPSE 2023-03-28 13:24:28 +02:00
Anthony Scemama
405614c400 Merge branch 'dev-stable-tc-scf' of github.com:QuantumPackage/qp2 into dev-stable-tc-scf 2023-03-28 13:18:22 +02:00
Abdallah Ammar
db7384c18e few modif for excisted states 2023-03-28 12:02:28 +02:00
eginer
436b881580 added thresh_cycle 2023-03-28 11:21:19 +02:00
Anthony Scemama
a2f229370b Added replace_wf in h_apply
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2023-03-23 15:13:30 +01:00
eginer
2ef2e8044d added sort_wf.irp.f
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2023-03-23 11:24:26 +01:00
eginer
ba447be2e8 added sort_wf 2023-03-23 11:12:02 +01:00
Anthony Scemama
c19f486670 Added qp_extract_cipsi_data.py
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2023-03-21 17:31:53 +01:00
Anthony Scemama
d3bb04ec8d Removed IO READ messages 2023-03-21 15:41:29 +01:00
Anthony Scemama
e710d26237 Improve I/O on TC integrals 2023-03-17 19:23:07 +01:00
eginer
29230b175d added script_fci_tc.sh
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2023-03-17 11:26:51 +01:00
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