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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 11:33:29 +01:00
Commit Graph

1918 Commits

Author SHA1 Message Date
08d86379d5 Updated release notes 2023-03-21 14:51:44 +01:00
e710d26237 Improve I/O on TC integrals 2023-03-17 19:23:07 +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
eginer
29230b175d added script_fci_tc.sh
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2023-03-17 11:26:51 +01:00
eginer
edefcef1a3 added the get_fci_conv.sh script
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2023-03-16 22:11:26 +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
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
AbdAmmar
4ba1ac60ad
Merge pull request #4 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
2023-03-15 08:07:53 +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
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
b61125cf3a
Merge pull request #3 from AbdAmmar/dev-stable-cosgtos
cos x GTOs integ added
2023-03-04 17:52:17 +01:00
Abdallah Ammar
3c161384cc cos x GTOs integ added 2023-03-04 17:49:48 +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
AbdAmmar
b6159537e2
Merge pull request #1 from QuantumPackage/dev-stable
Dev stable
2023-03-04 14:32:42 +01:00
Abdallah Ammar
e436e22f2a remove Gauss_Prod when expo = 0 2023-03-04 14:28:29 +01:00
Emmanuel Giner
8d0bdf2ae0
Merge pull request #255 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
2023-03-04 13:42:43 +01:00
eginer
3a6a514186 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf 2023-03-04 13:18:36 +01:00
Emmanuel Giner
90cb7244c2
Merge pull request #254 from QuantumPackage/dev-stable
Dev stable
2023-03-04 13:18:13 +01:00
Emmanuel Giner
c1b2f8c232
Merge pull request #253 from QuantumPackage/dev-stable-rdm
modified the factor two in rdm
2023-03-04 13:07:58 +01:00
eginer
46dfb551a8 modified the factor two in rdm
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2023-03-04 13:07:12 +01:00
Abdallah Ammar
dac3215a65 tc_scf v1 of combin 2023-03-04 02:43:33 +01:00
Abdallah Ammar
6e7ca02ed1 bi_ort_ints: combined 2023-03-04 02:31:04 +01:00