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00770d6c95
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-03-05 15:54:13 +01:00 |
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92a3ecae45
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Fix propagation of error codes in qp command
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2024-03-05 15:39:57 +01:00 |
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590463063f
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Adapted trexio file for full path
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2024-03-05 15:37:09 +01:00 |
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Abdallah Ammar
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b0fdf35983
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PROVIDING bug
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2024-03-01 13:37:46 +01:00 |
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eginer
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099645e3fb
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-02-29 18:44:51 +01:00 |
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eginer
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36bae4971d
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added some j for plotting
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2024-02-29 18:44:40 +01:00 |
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b108b69726
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-02-28 18:15:32 +01:00 |
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9927328138
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Changed dummy into ghost
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2024-02-28 18:15:25 +01:00 |
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AbdAmmar
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5226bb2ef4
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Merge pull request #34 from QuantumPackage/dev-stable
Dev stable
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2024-02-28 15:48:06 +01:00 |
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e9463ae681
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Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
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2024-02-28 15:46:48 +01:00 |
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30096e07ea
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Merging TC with cipsi
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2024-02-28 15:02:39 +01:00 |
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ce43b16fc0
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Fixed bug in PT2 with fast stochastic convergence
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2024-02-28 14:46:23 +01:00 |
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AbdAmmar
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8e2d2120b0
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Merge pull request #33 from QuantumPackage/dev-stable
Dev stable
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2024-02-27 19:02:41 +01:00 |
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eginer
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1fc6b914f3
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-02-26 15:33:47 +01:00 |
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eginer
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b9932c0e77
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added swaping between Left/Right MOs when large angles
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2024-02-26 15:33:36 +01:00 |
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AbdAmmar
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7fc4c81485
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few modif
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2024-02-23 23:51:03 +01:00 |
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3319d78816
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-02-23 13:18:31 +01:00 |
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9c49be2f59
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Added mo_symmetry in qp_convert
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2024-02-23 13:16:55 +01:00 |
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ad1fd55fe9
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Add mo_symmetry
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2024-02-23 13:08:02 +01:00 |
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AbdAmmar
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fcde51ea00
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small modif
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2024-02-22 08:15:01 +01:00 |
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ba08b70d2f
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Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
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2024-02-21 16:45:30 +01:00 |
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AbdAmmar
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6b9649fc2c
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Merge pull request #32 from QuantumPackage/dev-stable
Dev stable
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2024-02-19 10:47:41 +01:00 |
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eginer
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ac805f9f01
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added some reference numbers in the example_casscf_multistate.sh
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2024-02-18 15:25:38 +01:00 |
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eginer
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fa877df399
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added exponential of anti-hermitian matrices using the Helgaker's book formulation, and of general matrices using the Taylor expansion. Replaced in casscf_cipsi Umat variable
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2024-02-18 15:12:39 +01:00 |
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AbdAmmar
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6fa207a9fb
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Boys & Handy Jastrow: OK
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2024-02-16 16:45:54 +01:00 |
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Abdallah Ammar
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9dc8c0653d
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added Boys & Handy's Jastrow
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2024-02-15 20:37:56 +01:00 |
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eginer
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22c99a0484
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done some cleaning in the casscf and added a detailed example of Multi state CASSCF
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2024-02-15 19:32:15 +01:00 |
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eginer
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c58bf2aa8f
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-02-15 18:05:50 +01:00 |
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eginer
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fbb946d8f4
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removed the systematic save of MOs in casscf
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2024-02-15 16:46:05 +01:00 |
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d619c621fc
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DGEMM in pseudo-inverse
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2024-02-12 18:21:59 +01:00 |
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1b9a75f488
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Fixed pseudo-inverse (extrapolations)
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2024-02-12 18:19:05 +01:00 |
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eginer
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419ed79c49
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added transition two rdm
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2024-02-10 12:48:29 +01:00 |
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5b5df61960
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Fixed linear algebra
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2024-02-08 14:13:10 +01:00 |
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56b57eb2e1
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Merge branch 'master' into dev-stable
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2024-02-08 08:51:45 +01:00 |
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650101a2de
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Merge pull request #318 from QuantumPackage/scemama-patch-1
Update README.md
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2024-02-08 08:51:39 +01:00 |
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5296ce031d
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Update README.md
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2024-02-08 08:51:00 +01:00 |
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c89946b847
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Merge branch 'master' of github.com:QuantumPackage/qp2
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2024-02-08 08:50:20 +01:00 |
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b5b0cdb27a
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README.md
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2024-02-08 08:50:14 +01:00 |
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abc0affb64
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-02-08 08:45:21 +01:00 |
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11427ec0eb
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Merge pull request #317 from AbdAmmar/dev-stable
Dev stable
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2024-02-08 08:45:16 +01:00 |
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AbdAmmar
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42fd8ec68b
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Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable
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2024-02-04 19:57:03 +01:00 |
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AbdAmmar
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da2ee20723
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added 1e-term to Mu_Nu
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2024-02-04 19:56:23 +01:00 |
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AbdAmmar
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824336d939
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Update README.md
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2024-02-04 13:30:55 +01:00 |
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AbdAmmar
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acd26fdeb0
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doc for Mu_Nu
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2024-02-04 13:29:10 +01:00 |
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AbdAmmar
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c9caec5f7e
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added Mu_Nu Jastrow
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2024-02-04 13:22:26 +01:00 |
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AbdAmmar
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9e1b2f35d3
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added Charge_Harmonizer for numerical integrals
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2024-02-01 08:57:07 +01:00 |
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6269cb6516
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2024-01-30 19:52:35 +01:00 |
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74dac4680c
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Merge pull request #316 from Ydrnan/dev-stable-add
mkl with gfortran
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2024-01-26 21:42:10 +01:00 |
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98a9f3ab09
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Merge pull request #315 from AbdAmmar/dev-stable
Dev stable
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2024-01-26 21:41:29 +01:00 |
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AbdAmmar
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cc334b34b7
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opt in 1e-Jast & fixed bug in pseudo_inv
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2024-01-26 19:50:18 +01:00 |
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