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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 04:43:45 +01:00
Commit Graph

1410 Commits

Author SHA1 Message Date
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b51d72d5b9 changed the factor 2 in basis_correction and mu_of_r in order to adapt to new normalization factor 2023-02-27 19:00:17 +01:00
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8515fcf93f updated DOC for correct normalization of two-rdms 2023-02-27 17:48:42 +01:00
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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
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fd63ab1355 state_av_full_occ_2_rdm_aa_mo work 2023-02-27 17:33:43 +01:00
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3ba5d3b540 factor two introduced in non active only non state average two-rdm, it works with example.irp.f 2023-02-27 15:45:09 +01:00
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fe27080069 beginning to introduce a factor 2 in two-rdm 2023-02-27 15:27:39 +01:00
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c29cbc14ed Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-02-24 21:38:34 +01:00
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274e903d3c added spin density 2023-02-24 21:38:09 +01:00
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4f071a59fb added tc_spin_density 2023-02-24 21:25:36 +01:00
75847222c5
Merge pull request #250 from QuantumPackage/no-crypto
Removed Cryptokit
2023-02-24 18:20:11 +01:00
5df44b6b56 Removed Cryptokit 2023-02-24 18:05:45 +01:00
c4445d9a61 Fix qp2_dependencies branch 2023-02-24 16:33:28 +01:00
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3707519743 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-02-23 16:38:57 +01:00
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ef3a52f54d added write_pt_charges.py 2023-02-23 16:38:40 +01:00
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656709b7c1 added tc spin density 2023-02-23 16:12:00 +01:00
ad02fa9694 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-02-22 09:59:28 +01:00
0d6de7ce3d Created codemeta.json 2023-02-22 09:51:08 +01:00
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5aab702257 removed stupid print in dft_utils_in_r/dm_in_r.irp.f 2023-02-21 18:20:15 +01:00
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e68c2cbf4b Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2023-02-19 10:51:22 +01:00
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342a337b46 added the nuclear repulsion in src/tc_bi_ortho/slater_tc_opt_diag.irp.f 2023-02-19 10:51:07 +01:00
43704f8fc7 Accelerated 4idx transformation 2023-02-16 18:34:47 +01:00
edb1b43563 Updated PT2 2023-02-16 14:15:15 +01:00
8429ff9f76 Fix sort 2023-02-16 11:00:25 +01:00
fc84142b5d Fix binom with .99999 and introduce function for 2x2 diag 2023-02-16 10:47:20 +01:00
80346a781d Conversion factors 2023-02-16 10:46:16 +01:00
9a429e35c8 Sorting with C stdlib 2023-02-16 10:45:53 +01:00
4b12d32a44 Fix submodule 2023-02-16 10:35:06 +01:00
af120b30c5 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-02-16 10:11:10 +01:00
9755fb812c Merge branch 'master' into dev-stable 2023-02-15 16:42:51 +01:00
e74d588970
Merge pull request #246 from QuantumPackage/bugfix
Fixed HCore guess with spherical MOs
2023-02-15 16:42:15 +01:00
e12f13598a Fixed HCore guess with spherical MOs 2023-02-15 16:26:33 +01:00
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69f014bc9c added nuclear repulsion in the diagonal TC matrix element bi_ortho 2023-02-14 23:45:15 +01:00
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8817145e27 minor modifs 2023-02-13 20:12:33 +01:00
d84092a29d Added utils_trust_region directory 2023-02-08 16:45:04 +01:00
f947412a16 Minor changes 2023-02-08 16:41:35 +01:00
0e576f519e Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-02-08 16:33:52 +01:00
81ca29427a
Merge pull request #245 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
2023-02-08 16:33:30 +01:00
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bf7d63e1e9 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf 2023-02-08 15:40:53 +01:00
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dd4ea54c6c added test in fci_tc_bi_ortho
changed names in ezfio functions in ortho_three_e_ints

changed names in ezfio functions in ortho_three_e_ints
2023-02-08 15:36:36 +01:00
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db690d6f5c Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf 2023-02-08 15:12:45 +01:00
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dc4d794261 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf 2023-02-08 15:12:21 +01:00
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7b62efda87 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf 2023-02-08 15:07:16 +01:00
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a4544e229a Removed useless non biorthonormal three-body integrals 2023-02-08 15:06:38 +01:00
f2724461cd Update print in PT2 2023-02-08 14:44:49 +01:00
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353ea69ee8 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf 2023-02-08 14:37:44 +01:00
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e3fa3b717e changed names in ezfio functions in ortho_three_e_ints 2023-02-08 14:37:25 +01:00
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601c27ccd4 changed names in ezfio functions in ortho_three_e_ints 2023-02-08 14:08:49 +01:00
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261ff40044 added test in fci_tc_bi_ortho 2023-02-08 14:02:00 +01:00
669e91c0da Merge branch 'master' into dev-stable 2023-02-08 13:52:35 +01:00
bb6afed2d6 Fix CI 2023-02-08 13:37:39 +01:00