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1461 Commits

Author SHA1 Message Date
Anthony Scemama 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
continuous-integration/drone/push Build was killed Details 
Dev stable tc scf
 2023-03-17 11:27:08 +01:00
eginer 29230b175d added script_fci_tc.sh
continuous-integration/drone/push Build was killed Details
2023-03-17 11:26:51 +01:00
eginer edefcef1a3 added the get_fci_conv.sh script
continuous-integration/drone/push Build was killed Details
2023-03-16 22:11:26 +01:00
eginer db0c198788 merged with debug-fci-tc
continuous-integration/drone/push Build was killed Details
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
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
eginer a284f6f9d8 removed STUPID DAMN BUG in ordering of psi_selectors for TC
continuous-integration/drone/push Build is failing Details
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
continuous-integration/drone/push Build is failing Details 
Dev stable
 2023-03-14 14:25:11 +01:00
Anthony Scemama bbaae4f8f5
Merge pull request #263 from Ydrnan/dev-stable-cc
continuous-integration/drone/push Build is failing Details 
utils_cc, ccsd, ccsd(t) + tests
 2023-03-13 15:26:00 +01:00
Yann Damour fadbddc869 add ccsd 2023-03-13 14:08:32 +01:00
Yann Damour f0d9b37678 provider open shell 2023-03-13 14:03:54 +01:00
Anthony Scemama 1b056736ff
Merge pull request #262 from Ydrnan/dev-stable-add 
fix test cisd
 2023-03-13 11:07:22 +01:00
Yann Damour 9495d490ba fix test cisd 2023-03-13 10:25:39 +01:00
Yann Damour 0682ee18ab utils cc 2023-03-13 09:38:35 +01:00
Anthony Scemama 55aa197844
Merge pull request #261 from Ydrnan/dev-stable-properties
continuous-integration/drone/push Build is failing Details 
Molecular properties
 2023-03-12 13:19:40 +01:00
Yann Damour 46d0a7388b clean 2023-03-11 23:40:52 +01:00
Yann Damour 0b728d62e7 update doc 2023-03-11 23:29:02 +01:00
Yann Damour 86974ea2d4 molecular properties in cipsi 2023-03-11 22:36:20 +01:00
Yann Damour b16a6c7d53 add molecular properties 2023-03-11 22:31:57 +01:00
Yann Damour 8f8001fd09 add some conversions factors 2023-03-11 22:12:48 +01:00
Anthony Scemama 7474d39574
Merge pull request #260 from Ydrnan/dev-stable-add
continuous-integration/drone/push Build is failing Details 
add one body transition density matrix
 2023-03-11 12:04:57 +01:00
Yann Damour 6b3487aa0a typo 2023-03-10 20:19:17 +01:00
Yann Damour 457af47323 add one body transition density matrix 2023-03-10 20:15:29 +01:00
Anthony Scemama d4ea7fe7e6
Merge pull request #259 from Ydrnan/fix_cisd
continuous-integration/drone/push Build was killed Details 
Fix cisd
 2023-03-10 18:19:48 +01:00
Yann Damour f5dc20a29f tests cisd w frozen core 2023-03-10 17:46:30 +01:00
Yann Damour 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
continuous-integration/drone/push Build is failing Details 
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
continuous-integration/drone/push Build is failing Details 
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
continuous-integration/drone/push Build is failing Details
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
Abdallah Ammar ec082f641b tc_keywords: combined 2023-03-04 02:24:16 +01:00
Abdallah Ammar 5b58b062d9 non_h_ints_mu: combined 2023-03-04 02:19:15 +01:00
Abdallah Ammar 10b461f5a2 tc_scf: combined 2023-03-04 02:10:45 +01:00
Anthony Scemama 67e1477af8
Merge pull request #252 from QuantumPackage/dev-stable-rdm
continuous-integration/drone/push Build is failing Details 
Only one convention for TWO-rDM and all factors updated for basis_correction
 2023-02-27 22:55:44 +01:00
eginer b51d72d5b9 changed the factor 2 in basis_correction and mu_of_r in order to adapt to new normalization factor
continuous-integration/drone/push Build is failing Details
2023-02-27 19:00:17 +01:00
eginer 8515fcf93f updated DOC for correct normalization of two-rdms 2023-02-27 17:48:42 +01:00
eginer c95f1ee0ac changed all two-rdm with the normalization convtion to N(N-1) and not N(N-1)/2 2023-02-27 17:42:44 +01:00