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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-13 06:24:31 +02:00
Commit Graph

1391 Commits

Author SHA1 Message Date
0d6de7ce3d Created codemeta.json 2023-02-22 09:51:08 +01:00
43704f8fc7 Accelerated 4idx transformation
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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
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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
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Fixed HCore guess with spherical MOs
2023-02-15 16:42:15 +01:00
e12f13598a Fixed HCore guess with spherical MOs
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2023-02-15 16:26:33 +01:00
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69f014bc9c added nuclear repulsion in the diagonal TC matrix element bi_ortho
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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
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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
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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
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2023-02-08 13:52:35 +01:00
bb6afed2d6 Fix CI
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2023-02-08 13:37:39 +01:00
70726f73ab Updated dependencies + configure single branch 2023-02-08 13:30:59 +01:00
45e73b10ba Fix warning in OCaml 2023-02-08 13:12:29 +01:00
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26bdbf7193 modified cipsi_tc_bi_ortho/selection.irp.f 2023-02-08 10:55:03 +01:00
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b258a2f154 added fci_tc and cipsi_tc_bi_ortho 2023-02-07 17:28:11 +01:00
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80b66dee79 added
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2023-02-07 17:24:09 +01:00
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5bd19df0bc added tc_bi_ortho 2023-02-07 17:07:49 +01:00
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00081668f2 renamed three_body_ints in ortho_three_e_ints 2023-02-07 16:50:54 +01:00
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cc16cea1b0 cleaning in tc_scf 2023-02-07 16:45:10 +01:00
7763b4b0bd Fixing directories without NEED 2023-02-07 16:13:08 +01:00
f92aa16dfd Force reinstallation of ocaml when configure -i 2023-02-07 16:11:47 +01:00
75c59840dd OCaml code modernization 2023-02-07 16:11:25 +01:00
78dcb2c4d5 Fix compilation with OCaml 4220e2cb9b 2023-02-07 16:11:09 +01:00
0cae3b9e94 Help message in qp_set_frozen_core 2023-02-07 16:10:56 +01:00
e71a3d8269 Update for ARM: Use OPAMPACK 2023-02-07 16:10:47 +01:00
87d3275053 Ci (#244) 2023-02-07 16:08:39 +01:00
644fcbcad3
Ci (#244)
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2023-02-07 16:03:10 +01:00
Emmanuel Giner
2e82f6277c
Merge pull request #243 from QuantumPackage/dev-stable-pt-charges
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Dev stable pt charges
2023-02-07 13:53:38 +01:00
Emmanuel Giner
dd7f6ad0d3
Merge pull request #242 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
2023-02-07 13:46:48 +01:00
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d6ed501c91 added a proper test for tc_scf
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2023-02-07 13:43:37 +01:00