Abdallah Ammar
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b1df3d6d03
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save l/r coef after diag
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2023-04-13 13:03:10 +02:00 |
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AbdAmmar
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31178523fc
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Merge pull request #9 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-04-12 23:13:21 +02:00 |
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eginer
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79a7782681
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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 |
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eginer
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e3aadcf06c
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last update on davidson S2
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2023-04-12 22:44:14 +02:00 |
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AbdAmmar
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ecfcc42320
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Merge pull request #8 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-04-12 21:36:10 +02:00 |
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Emmanuel Giner
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3f91ed0bc7
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Merge branch 'dev-stable' into dev-stable-tc-scf
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2023-04-12 18:50:37 +02:00 |
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eginer
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5cfff229a1
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fixed bug in S2 for TC davidson
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2023-04-12 18:43:44 +02:00 |
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eginer
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accf8c28f6
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added h_p in davidson diagonalization hS2
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2023-04-11 11:24:04 +02:00 |
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AbdAmmar
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1d4df02362
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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
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2023-04-10 20:49:12 +02:00 |
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AbdAmmar
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16955745f4
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fixed conflict after TC S^2 merge
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2023-04-10 20:41:16 +02:00 |
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eginer
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367abb3d70
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S2 OK in TC
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2023-04-10 19:37:54 +02:00 |
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eginer
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fbe8c4b60f
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working on S2 for TC: davidson with S2 penalty seems to work
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2023-04-10 17:53:09 +02:00 |
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eginer
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042159a134
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added h_p in davidson diagonalization hS2
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2023-04-10 16:50:55 +02:00 |
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AbdAmmar
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d67861342a
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Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
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2023-04-10 16:17:45 +02:00 |
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AbdAmmar
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709741668e
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bug fixed in print tc integrals
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2023-04-10 16:17:40 +02:00 |
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eginer
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f4bcf66b9b
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Merge branch 'dev-stable' into dev-stable-tc-scf
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2023-04-10 16:13:04 +02:00 |
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eginer
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04715abc64
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beginning to work on s2 for TC
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2023-04-10 16:12:32 +02:00 |
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Abdallah Ammar
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2e8ced0eef
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overlap with dgemm
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2023-04-10 16:11:52 +02:00 |
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dee12a7907
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Fix call abort
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2023-04-07 08:03:31 +02:00 |
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AbdAmmar
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5aed62450e
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print tc energy: OK
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2023-04-05 15:59:38 +02:00 |
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AbdAmmar
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ad893e4df4
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TC-orthog problem: ok
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2023-04-03 14:55:02 +02:00 |
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eginer
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450a80e307
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fixed stupid problem in pt_charges
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2023-04-03 14:32:25 +02:00 |
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AbdAmmar
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8e031bfb46
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tc provide problem solved
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2023-04-01 22:06:32 +02:00 |
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eginer
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504d46f693
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added print_mos
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2023-04-01 18:41:47 +02:00 |
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AbdAmmar
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26da365110
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Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into QuantumPackage-dev-stable-tc-scf
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2023-04-01 13:26:54 +02:00 |
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AbdAmmar
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0b431b5192
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added NEED for dav
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2023-04-01 13:24:48 +02:00 |
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AbdAmmar
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5f174ef833
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Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
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2023-03-31 10:32:13 +02:00 |
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AbdAmmar
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e076975f90
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few modif in save tc-wf for qmcchem
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2023-03-31 10:32:02 +02:00 |
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eginer
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bcaca2bab1
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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 |
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eginer
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6d7d7ccfb4
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set the threshold_cycle to 1e-10 by default
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2023-03-29 15:47:59 +02:00 |
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65598f02d3
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Merge branch 'dev-stable' into dev-stable-tc-scf
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2023-03-28 14:36:34 +02:00 |
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7e617bee13
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COLLAPSE
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2023-03-28 13:24:28 +02:00 |
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405614c400
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Merge branch 'dev-stable-tc-scf' of github.com:QuantumPackage/qp2 into dev-stable-tc-scf
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2023-03-28 13:18:22 +02:00 |
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Abdallah Ammar
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db7384c18e
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few modif for excisted states
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2023-03-28 12:02:28 +02:00 |
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eginer
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436b881580
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added thresh_cycle
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2023-03-28 11:21:19 +02:00 |
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a2f229370b
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Added replace_wf in h_apply
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2023-03-23 15:13:30 +01:00 |
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eginer
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2ef2e8044d
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added sort_wf.irp.f
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2023-03-23 11:24:26 +01:00 |
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eginer
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ba447be2e8
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added sort_wf
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2023-03-23 11:12:02 +01:00 |
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c19f486670
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Added qp_extract_cipsi_data.py
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2023-03-21 17:31:53 +01:00 |
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d3bb04ec8d
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Removed IO READ messages
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2023-03-21 15:41:29 +01:00 |
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e710d26237
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Improve I/O on TC integrals
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2023-03-17 19:23:07 +01:00 |
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eginer
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29230b175d
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added script_fci_tc.sh
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2023-03-17 11:26:51 +01:00 |
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AbdAmmar
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6370d7fce5
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Merge pull request #5 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-03-16 17:19:49 +01:00 |
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eginer
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db0c198788
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merged with debug-fci-tc
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2023-03-16 14:08:57 +01:00 |
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eginer
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22fb8c17e2
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fixed the bug of misalignement between coefs and determinants in fci_tc_bi_ortho
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2023-03-16 14:00:21 +01:00 |
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AbdAmmar
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002371f29c
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save left_part for qmcchem correctly
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2023-03-16 09:01:34 +01:00 |
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eginer
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d1068047e8
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trying to debug some psi_det_generators stuffs in fci_tc_bi
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2023-03-15 14:33:10 +01:00 |
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eginer
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4e35f9dbf6
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does not work
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2023-03-15 11:55:03 +01:00 |
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Abdallah Ammar
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e2162d282d
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non_sym dress: comb
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2023-03-15 10:23:48 +01:00 |
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eginer
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a284f6f9d8
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removed STUPID DAMN BUG in ordering of psi_selectors for TC
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2023-03-14 23:49:38 +01:00 |
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AbdAmmar
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bea45d618f
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Merge pull request #265 from AbdAmmar/dev-stable-tc-scf
Dev stable tc scf
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2023-03-14 21:27:45 +01:00 |
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Abdallah Ammar
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859f8653de
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tc_scf added var_tc option
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2023-03-14 21:18:19 +01:00 |
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bbaae4f8f5
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Merge pull request #263 from Ydrnan/dev-stable-cc
utils_cc, ccsd, ccsd(t) + tests
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2023-03-13 15:26:00 +01:00 |
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fadbddc869
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add ccsd
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2023-03-13 14:08:32 +01:00 |
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f0d9b37678
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provider open shell
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2023-03-13 14:03:54 +01:00 |
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9495d490ba
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fix test cisd
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2023-03-13 10:25:39 +01:00 |
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0682ee18ab
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utils cc
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2023-03-13 09:38:35 +01:00 |
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46d0a7388b
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clean
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2023-03-11 23:40:52 +01:00 |
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0b728d62e7
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update doc
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2023-03-11 23:29:02 +01:00 |
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86974ea2d4
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molecular properties in cipsi
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2023-03-11 22:36:20 +01:00 |
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b16a6c7d53
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add molecular properties
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2023-03-11 22:31:57 +01:00 |
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8f8001fd09
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add some conversions factors
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2023-03-11 22:12:48 +01:00 |
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6b3487aa0a
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typo
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2023-03-10 20:19:17 +01:00 |
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457af47323
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add one body transition density matrix
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2023-03-10 20:15:29 +01:00 |
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f5dc20a29f
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tests cisd w frozen core
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2023-03-10 17:46:30 +01:00 |
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1c5db564b2
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cisd conversion Ha eV, (Q) if n_elec >= 4
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2023-03-10 17:34:57 +01:00 |
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Abdallah Ammar
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4a23b63a42
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Merge branch 'dev-stable' into dev-stable-tc-scf
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2023-03-04 14:33:43 +01:00 |
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Abdallah Ammar
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e436e22f2a
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remove Gauss_Prod when expo = 0
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2023-03-04 14:28:29 +01:00 |
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eginer
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3a6a514186
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Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
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2023-03-04 13:18:36 +01:00 |
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Emmanuel Giner
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c1b2f8c232
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Merge pull request #253 from QuantumPackage/dev-stable-rdm
modified the factor two in rdm
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2023-03-04 13:07:58 +01:00 |
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eginer
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46dfb551a8
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modified the factor two in rdm
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2023-03-04 13:07:12 +01:00 |
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Abdallah Ammar
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dac3215a65
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tc_scf v1 of combin
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2023-03-04 02:43:33 +01:00 |
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Abdallah Ammar
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6e7ca02ed1
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bi_ort_ints: combined
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2023-03-04 02:31:04 +01:00 |
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Abdallah Ammar
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ec082f641b
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tc_keywords: combined
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2023-03-04 02:24:16 +01:00 |
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Abdallah Ammar
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5b58b062d9
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non_h_ints_mu: combined
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2023-03-04 02:19:15 +01:00 |
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Abdallah Ammar
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10b461f5a2
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tc_scf: combined
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2023-03-04 02:10:45 +01:00 |
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67e1477af8
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Merge pull request #252 from QuantumPackage/dev-stable-rdm
Only one convention for TWO-rDM and all factors updated for basis_correction
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2023-02-27 22:55:44 +01:00 |
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eginer
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b51d72d5b9
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changed the factor 2 in basis_correction and mu_of_r in order to adapt to new normalization factor
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2023-02-27 19:00:17 +01:00 |
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eginer
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8515fcf93f
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updated DOC for correct normalization of two-rdms
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2023-02-27 17:48:42 +01:00 |
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eginer
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c95f1ee0ac
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changed all two-rdm with the normalization convtion to N(N-1) and not N(N-1)/2
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2023-02-27 17:42:44 +01:00 |
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eginer
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fd63ab1355
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state_av_full_occ_2_rdm_aa_mo work
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2023-02-27 17:33:43 +01:00 |
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eginer
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3ba5d3b540
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factor two introduced in non active only non state average two-rdm, it works with example.irp.f
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2023-02-27 15:45:09 +01:00 |
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eginer
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fe27080069
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beginning to introduce a factor 2 in two-rdm
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2023-02-27 15:27:39 +01:00 |
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eginer
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b2e43b7995
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minor changes in documentations of mo_bi_orth_bipole
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2023-02-27 11:44:35 +01:00 |
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2b57c07282
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more efficient restore symmetry
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2023-02-25 01:37:41 +01:00 |
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eginer
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274e903d3c
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added spin density
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2023-02-24 21:38:09 +01:00 |
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eginer
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4f071a59fb
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added tc_spin_density
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2023-02-24 21:25:36 +01:00 |
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eginer
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ef3a52f54d
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added write_pt_charges.py
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2023-02-23 16:38:40 +01:00 |
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eginer
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656709b7c1
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added tc spin density
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2023-02-23 16:12:00 +01:00 |
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eginer
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5aab702257
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removed stupid print in dft_utils_in_r/dm_in_r.irp.f
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2023-02-21 18:20:15 +01:00 |
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eginer
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e68c2cbf4b
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-02-19 10:51:22 +01:00 |
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eginer
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342a337b46
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added the nuclear repulsion in src/tc_bi_ortho/slater_tc_opt_diag.irp.f
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2023-02-19 10:51:07 +01:00 |
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43704f8fc7
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Accelerated 4idx transformation
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2023-02-16 18:34:47 +01:00 |
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edb1b43563
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Updated PT2
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2023-02-16 14:15:15 +01:00 |
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8429ff9f76
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Fix sort
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2023-02-16 11:00:25 +01:00 |
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fc84142b5d
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Fix binom with .99999 and introduce function for 2x2 diag
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2023-02-16 10:47:20 +01:00 |
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80346a781d
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Conversion factors
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2023-02-16 10:46:16 +01:00 |
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9a429e35c8
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Sorting with C stdlib
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2023-02-16 10:45:53 +01:00 |
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af120b30c5
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-02-16 10:11:10 +01:00 |
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9755fb812c
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Merge branch 'master' into dev-stable
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2023-02-15 16:42:51 +01:00 |
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