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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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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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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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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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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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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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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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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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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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0b83c1ab8b
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mkl with gfortran
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2024-01-26 17:34:16 +01:00 |
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c0a4b7890e
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Fix bug in complex svd
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2024-01-26 13:19:21 +01:00 |
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AbdAmmar
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8018440410
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OPENMP & DGEMM in pseudo_inv
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2024-01-25 22:13:13 +01:00 |
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AbdAmmar
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3cab869c2d
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optim in 1e-Jastrow
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2024-01-25 22:12:26 +01:00 |
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b91eb884d6
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Merge pull request #314 from AbdAmmar/dev-stable
Improved AosxAos representations of 1e-Jastrow
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2024-01-24 22:21:09 +01:00 |
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AbdAmmar
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9b2ba694d9
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Improved AosxAos representations of 1e-Jastrow
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2024-01-24 19:25:17 +01:00 |
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ec5b391731
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Merge pull request #313 from AbdAmmar/dev-stable
Dev stable
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2024-01-23 13:41:58 +01:00 |
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AbdAmmar
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bb8dd171b8
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Charge_Harmonizer_AO: OK
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2024-01-23 13:25:16 +01:00 |
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AbdAmmar
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ba73d91fd3
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AOs deb
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2024-01-18 12:10:49 +01:00 |
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AbdAmmar
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8534b5c104
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fixed bug for env_type = None
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2024-01-17 19:23:24 +01:00 |
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31bb892b65
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Better error message
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2024-01-17 11:45:24 +01:00 |
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Abdallah Ammar
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35a773ef7e
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j1e + j2e added properly
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2024-01-17 11:10:28 +01:00 |
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AbdAmmar
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bab59335f3
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debuging 1e-Jastrow
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2024-01-17 06:11:06 +01:00 |
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