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1400 Commits

Author SHA1 Message Date
Anthony Scemama 5df44b6b56 Removed Cryptokit
continuous-integration/drone/push Build is failing Details
2023-02-24 18:05:45 +01:00
Anthony Scemama c4445d9a61 Fix qp2_dependencies branch 2023-02-24 16:33:28 +01:00
eginer 3707519743 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
continuous-integration/drone/push Build is failing Details
2023-02-23 16:38:57 +01:00
eginer ef3a52f54d added write_pt_charges.py 2023-02-23 16:38:40 +01:00
eginer 656709b7c1 added tc spin density 2023-02-23 16:12:00 +01:00
Anthony Scemama ad02fa9694 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
continuous-integration/drone/push Build is failing Details
2023-02-22 09:59:28 +01:00
Anthony Scemama 0d6de7ce3d Created codemeta.json 2023-02-22 09:51:08 +01:00
eginer 5aab702257 removed stupid print in dft_utils_in_r/dm_in_r.irp.f 2023-02-21 18:20:15 +01:00
eginer e68c2cbf4b Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
continuous-integration/drone/push Build is failing Details
2023-02-19 10:51:22 +01:00
eginer 342a337b46 added the nuclear repulsion in src/tc_bi_ortho/slater_tc_opt_diag.irp.f 2023-02-19 10:51:07 +01:00
Anthony Scemama 43704f8fc7 Accelerated 4idx transformation
continuous-integration/drone/push Build is failing Details
2023-02-16 18:34:47 +01:00
Anthony Scemama edb1b43563 Updated PT2 2023-02-16 14:15:15 +01:00
Anthony Scemama 8429ff9f76 Fix sort 2023-02-16 11:00:25 +01:00
Anthony Scemama fc84142b5d Fix binom with .99999 and introduce function for 2x2 diag
continuous-integration/drone/push Build is failing Details
2023-02-16 10:47:20 +01:00
Anthony Scemama 80346a781d Conversion factors 2023-02-16 10:46:16 +01:00
Anthony Scemama 9a429e35c8 Sorting with C stdlib 2023-02-16 10:45:53 +01:00
Anthony Scemama 4b12d32a44 Fix submodule 2023-02-16 10:35:06 +01:00
Anthony Scemama af120b30c5 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-02-16 10:11:10 +01:00
Anthony Scemama 9755fb812c Merge branch 'master' into dev-stable 2023-02-15 16:42:51 +01:00
Anthony Scemama e74d588970
Merge pull request #246 from QuantumPackage/bugfix
continuous-integration/drone/push Build is passing Details 
Fixed HCore guess with spherical MOs
 2023-02-15 16:42:15 +01:00
Anthony Scemama e12f13598a Fixed HCore guess with spherical MOs
continuous-integration/drone/push Build is failing Details
2023-02-15 16:26:33 +01:00
eginer 69f014bc9c added nuclear repulsion in the diagonal TC matrix element bi_ortho
continuous-integration/drone/push Build is failing Details
2023-02-14 23:45:15 +01:00
eginer 8817145e27 minor modifs 2023-02-13 20:12:33 +01:00
Anthony Scemama d84092a29d Added utils_trust_region directory
continuous-integration/drone/push Build is failing Details
2023-02-08 16:45:04 +01:00
Anthony Scemama f947412a16 Minor changes 2023-02-08 16:41:35 +01:00
Anthony Scemama 0e576f519e Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-02-08 16:33:52 +01:00
Anthony Scemama 81ca29427a
Merge pull request #245 from QuantumPackage/dev-stable-tc-scf 
Dev stable tc scf
 2023-02-08 16:33:30 +01:00
eginer bf7d63e1e9 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
continuous-integration/drone/push Build is failing Details
2023-02-08 15:40:53 +01:00
eginer 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
eginer 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
eginer 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
eginer 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
eginer a4544e229a Removed useless non biorthonormal three-body integrals 2023-02-08 15:06:38 +01:00
Anthony Scemama f2724461cd Update print in PT2 2023-02-08 14:44:49 +01:00
eginer 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
eginer e3fa3b717e changed names in ezfio functions in ortho_three_e_ints 2023-02-08 14:37:25 +01:00
eginer 601c27ccd4 changed names in ezfio functions in ortho_three_e_ints 2023-02-08 14:08:49 +01:00
eginer 261ff40044 added test in fci_tc_bi_ortho 2023-02-08 14:02:00 +01:00
Anthony Scemama 669e91c0da Merge branch 'master' into dev-stable
continuous-integration/drone/push Build is failing Details
2023-02-08 13:52:35 +01:00
Anthony Scemama bb6afed2d6 Fix CI
continuous-integration/drone/push Build is failing Details
2023-02-08 13:37:39 +01:00
Anthony Scemama 70726f73ab Updated dependencies + configure single branch 2023-02-08 13:30:59 +01:00
Anthony Scemama 45e73b10ba Fix warning in OCaml 2023-02-08 13:12:29 +01:00
eginer 26bdbf7193 modified cipsi_tc_bi_ortho/selection.irp.f 2023-02-08 10:55:03 +01:00
eginer b258a2f154 added fci_tc and cipsi_tc_bi_ortho 2023-02-07 17:28:11 +01:00
eginer 80b66dee79 added
continuous-integration/drone/push Build is failing Details
2023-02-07 17:24:09 +01:00
eginer 5bd19df0bc added tc_bi_ortho 2023-02-07 17:07:49 +01:00
eginer 00081668f2 renamed three_body_ints in ortho_three_e_ints 2023-02-07 16:50:54 +01:00
eginer cc16cea1b0 cleaning in tc_scf 2023-02-07 16:45:10 +01:00
Anthony Scemama 7763b4b0bd Fixing directories without NEED 2023-02-07 16:13:08 +01:00
Anthony Scemama f92aa16dfd Force reinstallation of ocaml when configure -i 2023-02-07 16:11:47 +01:00