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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-06 11:43:30 +01:00
Commit Graph

1477 Commits

Author SHA1 Message Date
b5b0cdb27a README.md 2024-02-08 08:50:14 +01:00
c96e7c754e mo_num -> n_core_inact_act_orb in RDMs
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2023-05-05 12:25:37 +02:00
e8782546c1 Better fix for pt2_max 2023-05-04 11:54:35 +02:00
ba2e783e8c Fix pt2_max extra iterations 2023-05-04 11:41:58 +02:00
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d3b76e5957 changed h_p to h
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2023-04-25 15:54:13 +02:00
750ec9ca00 Fix f77zmq
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2023-04-19 09:31:36 +02:00
44d8672974 OMP Critial around format_w_error
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2023-04-17 16:24:07 +02:00
9c2fee6e1c Improve extract_data
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2023-04-14 12:39:17 +02:00
86ad99a753 Fix qp_extract_cipsi_data.py
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2023-04-13 19:41:04 +02:00
06be65745f
Merge pull request #269 from QuantumPackage/dev-stable
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Dev stable
2023-04-11 12:59:43 +02:00
eginer
accf8c28f6 added h_p in davidson diagonalization hS2
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2023-04-11 11:24:04 +02:00
dee12a7907 Fix call abort
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2023-04-07 08:03:31 +02:00
a2f229370b Added replace_wf in h_apply
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2023-03-23 15:13:30 +01:00
6a5f25f549
Merge pull request #267 from QuantumPackage/dev-stable
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Dev stable
2023-03-21 17:53:33 +01:00
c19f486670 Added qp_extract_cipsi_data.py
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2023-03-21 17:31:53 +01:00
d3bb04ec8d Removed IO READ messages 2023-03-21 15:41:29 +01:00
08d86379d5 Updated release notes 2023-03-21 14:51:44 +01:00
Emmanuel Giner
5a47c616c9
Merge pull request #266 from QuantumPackage/dev-stable-tc-scf
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Dev stable tc scf
2023-03-17 11:27:08 +01:00
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29230b175d added script_fci_tc.sh
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2023-03-17 11:26:51 +01:00
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edefcef1a3 added the get_fci_conv.sh script
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2023-03-16 22:11:26 +01:00
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db0c198788 merged with debug-fci-tc
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2023-03-16 14:08:57 +01:00
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22fb8c17e2 fixed the bug of misalignement between coefs and determinants in fci_tc_bi_ortho 2023-03-16 14:00:21 +01:00
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d1068047e8 trying to debug some psi_det_generators stuffs in fci_tc_bi 2023-03-15 14:33:10 +01:00
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4e35f9dbf6 does not work 2023-03-15 11:55:03 +01:00
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a284f6f9d8 removed STUPID DAMN BUG in ordering of psi_selectors for TC
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2023-03-14 23:49:38 +01:00
AbdAmmar
bea45d618f
Merge pull request #265 from AbdAmmar/dev-stable-tc-scf
Dev stable tc scf
2023-03-14 21:27:45 +01:00
Abdallah Ammar
859f8653de tc_scf added var_tc option 2023-03-14 21:18:19 +01:00
Emmanuel Giner
b9b57a4f6e
Merge pull request #264 from QuantumPackage/dev-stable
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Dev stable
2023-03-14 14:25:11 +01:00
bbaae4f8f5
Merge pull request #263 from Ydrnan/dev-stable-cc
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utils_cc, ccsd, ccsd(t) + tests
2023-03-13 15:26:00 +01:00
fadbddc869 add ccsd 2023-03-13 14:08:32 +01:00
f0d9b37678 provider open shell 2023-03-13 14:03:54 +01:00
1b056736ff
Merge pull request #262 from Ydrnan/dev-stable-add
fix test cisd
2023-03-13 11:07:22 +01:00
9495d490ba fix test cisd 2023-03-13 10:25:39 +01:00
0682ee18ab utils cc 2023-03-13 09:38:35 +01:00
55aa197844
Merge pull request #261 from Ydrnan/dev-stable-properties
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Molecular properties
2023-03-12 13:19:40 +01:00
46d0a7388b clean 2023-03-11 23:40:52 +01:00
0b728d62e7 update doc 2023-03-11 23:29:02 +01:00
86974ea2d4 molecular properties in cipsi 2023-03-11 22:36:20 +01:00
b16a6c7d53 add molecular properties 2023-03-11 22:31:57 +01:00
8f8001fd09 add some conversions factors 2023-03-11 22:12:48 +01:00
7474d39574
Merge pull request #260 from Ydrnan/dev-stable-add
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add one body transition density matrix
2023-03-11 12:04:57 +01:00
6b3487aa0a typo 2023-03-10 20:19:17 +01:00
457af47323 add one body transition density matrix 2023-03-10 20:15:29 +01:00
d4ea7fe7e6
Merge pull request #259 from Ydrnan/fix_cisd
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Fix cisd
2023-03-10 18:19:48 +01:00
f5dc20a29f tests cisd w frozen core 2023-03-10 17:46:30 +01:00
1c5db564b2 cisd conversion Ha eV, (Q) if n_elec >= 4 2023-03-10 17:34:57 +01:00
AbdAmmar
7c1da055aa
Merge pull request #257 from QuantumPackage/dev-stable-tc-scf
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Dev stable tc scf
2023-03-04 17:45:44 +01:00
AbdAmmar
4ad0a7828b
Merge pull request #2 from QuantumPackage/dev-stable-tc-scf
Merge pull request #256 from AbdAmmar/dev-stable-tc-scf
2023-03-04 14:47:15 +01:00
AbdAmmar
298c91f718
Merge pull request #256 from AbdAmmar/dev-stable-tc-scf
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Dev stable tc scf
2023-03-04 14:40:32 +01:00
Abdallah Ammar
4a23b63a42 Merge branch 'dev-stable' into dev-stable-tc-scf 2023-03-04 14:33:43 +01:00