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1839809432
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Introduced all_shells_closed
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2024-03-20 09:20:11 +01:00 |
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Kevin Gasperich
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65d7ca1aa2
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Merge branch 'master' into ormas-clean
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2024-03-19 11:08:38 -05:00 |
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eginer
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a56488e3a8
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fci_tc_bi_ortho works for multi state ninja
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2024-03-12 18:23:09 +01:00 |
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eginer
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28912ce5ca
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-03-12 17:38:38 +01:00 |
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0618372b29
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Commented out select_singles in TC
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2024-03-12 17:38:30 +01:00 |
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eginer
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e059c9b734
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-03-12 17:32:46 +01:00 |
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37588e5207
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Add NEED in generators_full_tc
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2024-03-12 17:32:38 +01:00 |
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eginer
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b088a78fef
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-03-12 17:32:05 +01:00 |
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6b7f2411b1
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Add NEED in cipsi_utils
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2024-03-12 17:31:49 +01:00 |
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eginer
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fee83210a7
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-03-12 17:29:44 +01:00 |
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f816773102
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Refactor CIPSI / TC-CIPSI
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2024-03-12 17:27:43 +01:00 |
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9a15fecd6a
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Merging CIPSI and TC-CIPSI
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2024-03-12 16:42:08 +01:00 |
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0ef067337d
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Introducing cipsi_utils for CIPSI and TC-CIPSI
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2024-03-12 16:37:52 +01:00 |
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eginer
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6e35f8f8f8
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fixed n_states > 1 for TC
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2024-03-12 15:30:52 +01:00 |
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AbdAmmar
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c3c7c69853
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Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable
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2024-03-11 10:22:07 +01:00 |
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AbdAmmar
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d405aea957
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few mom opt
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2024-03-11 10:21:59 +01:00 |
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Abdallah Ammar
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0c2f912497
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Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable
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2024-03-07 07:35:03 +01:00 |
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Abdallah Ammar
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eaab1b8064
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few modif for HHG
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2024-03-07 07:34:59 +01:00 |
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eginer
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89aaf30460
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removed stupid print in fci
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2024-03-05 19:18:04 +01:00 |
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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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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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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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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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ad1fd55fe9
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Add mo_symmetry
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2024-02-23 13:08:02 +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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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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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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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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AbdAmmar
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e163f94aeb
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Merge pull request #31 from QuantumPackage/dev-stable
Dev stable
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2024-01-16 19:19:41 +01:00 |
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AbdAmmar
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fbcd70db2c
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hamiltonian -> jastrow
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2024-01-15 19:02:05 +01:00 |
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AbdAmmar
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ef60141fbf
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new keywords for Jastrow
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2024-01-15 12:02:38 +01:00 |
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bc042cefa2
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Fixed previous commit
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2024-01-10 11:14:49 +01:00 |
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f5bacaa999
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Added generate_cas_space and cas_complete
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2024-01-10 11:09:17 +01:00 |
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AbdAmmar
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368450f72b
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few modif in tc-scf
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2023-12-23 12:32:02 +01:00 |
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AbdAmmar
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a6c26a75e9
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Merge branch 'QuantumPackage-dev-stable' into dev-stable-tc-scf
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2023-12-23 09:26:29 +01:00 |
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Abdallah Ammar
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6235c2015d
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added non-sym diag for tc-rpa
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2023-12-22 20:15:58 +01:00 |
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4f296efb66
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Fixed qp_export_as_tgz
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2023-12-05 17:19:47 +01:00 |
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b25489e14c
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Fix modifying determinants before mo_label exists
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2023-11-27 14:25:05 +01:00 |
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eginer
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a25c71f881
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-11-17 14:56:31 +01:00 |
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eginer
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6e8b1e5d0c
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added density matrix nstates on AO basis
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2023-11-17 14:56:25 +01:00 |
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d4d4393956
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cas_ful -> cas_full
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2023-11-11 16:13:23 +01:00 |
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7690a8d654
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Fix bug in casscf
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2023-11-07 11:50:41 +01:00 |
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c41737b494
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Fixing compilation
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2023-11-07 11:12:10 +01:00 |
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22ed2e8baf
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Fixed configure problem
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2023-11-07 10:40:56 +01:00 |
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b95c8142a5
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Moved many modules in plugins/local for quicker installation
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2023-11-07 10:27:34 +01:00 |
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8ceb5734aa
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remove non standard characters
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2023-10-30 11:43:03 +01:00 |
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Abdallah Ammar
|
9fc4b6d63b
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v0 of tc-dRPA
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2023-10-28 21:53:04 +02:00 |
|
eginer
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3f38c0a9da
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-10-25 19:29:20 +02:00 |
|
eginer
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c895000b45
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beginning to tests mu(r)
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2023-10-25 19:29:11 +02:00 |
|
eginer
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88010afecd
|
added jastrow mu(r) which seems to work
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2023-10-25 15:11:34 +02:00 |
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6b4b7afbe4
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Merge branch 'macos' into dev-stable
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2023-10-23 15:30:35 +02:00 |
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3fe01fe503
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-10-19 17:51:27 +02:00 |
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06b8370e42
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Update irpf90
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2023-10-19 17:51:17 +02:00 |
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Abdallah Ammar
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f437a84adb
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Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
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2023-10-18 23:53:50 +02:00 |
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Abdallah Ammar
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1b7463b86b
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fixed sgn error in jast_deriv
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2023-10-18 23:53:47 +02:00 |
|
AbdAmmar
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edecd3487d
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Merge branch 'dev-stable-tc-scf' into dev-stable
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2023-10-18 23:53:01 +02:00 |
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436e552cf8
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Merge branch 'dev-stable' of github.com:quantumPackage/qp2 into dev-stable
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2023-10-18 09:09:49 +02:00 |
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7369b1488b
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-10-18 09:08:57 +02:00 |
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a3db8bb242
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Fix ezfio save
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2023-10-18 09:08:37 +02:00 |
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50800f41c3
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Fixing tests
|
2023-10-18 00:13:10 +02:00 |
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16565bbda4
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Fixing tests
|
2023-10-17 23:35:14 +02:00 |
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d4d42f2851
|
Fixing tests
|
2023-10-17 17:52:43 +02:00 |
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14d5268d1b
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Fixing compilation
|
2023-10-16 16:37:08 +02:00 |
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ad498b073e
|
Added use_only_lr for long-range only integrals
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2023-10-16 16:29:28 +02:00 |
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8b34372baa
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Merged erf modules, and moved mu_erf into hamiltonian module
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2023-10-16 16:18:58 +02:00 |
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676d5c3a73
|
Fixed missing variables in openmp block
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2023-10-15 14:01:49 +02:00 |
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4257185f12
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-10-13 15:10:55 +02:00 |
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a4a799837b
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Fix natorb with numerical integrals of Jastrow
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2023-10-13 15:10:51 +02:00 |
|
eginer
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8a02620908
|
minor modif
|
2023-10-12 16:15:17 +02:00 |
|
eginer
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a64d02ab42
|
trying to work on natorb
|
2023-10-11 15:45:51 +02:00 |
|
eginer
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413327188e
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-10-11 14:06:57 +02:00 |
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bce700526d
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Better behavior when DSYGV Failed
|
2023-10-11 10:24:55 +02:00 |
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999839b839
|
Fixed reversed order in print of extrapolation
|
2023-10-11 09:42:10 +02:00 |
|
eginer
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d9b2298d9a
|
improved casscf and added README.rst
|
2023-10-06 15:36:38 +02:00 |
|
eginer
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1739ec4f4a
|
added some mcscf fock printing
|
2023-10-06 14:50:17 +02:00 |
|
eginer
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2b62bfc999
|
working on casscf_cipsi
|
2023-10-06 11:28:20 +02:00 |
|
eginer
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dbd0f16307
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-10-03 20:04:58 +02:00 |
|
eginer
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541d7f5ff9
|
added attachment orbitals
|
2023-10-03 20:04:34 +02:00 |
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8806aee2bd
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Update for qmckl-0.5.3
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2023-09-27 16:02:08 +02:00 |
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6ad2dd668f
|
Less memory with QMCkl Jastrow
|
2023-09-27 11:21:47 +02:00 |
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145e18f394
|
Fixed openmp bug
|
2023-09-26 18:39:13 +02:00 |
|
Abdallah Ammar
|
03754f1d5f
|
noL_0e in tc-scf
|
2023-09-23 11:26:25 +02:00 |
|
Abdallah Ammar
|
ede0bf7152
|
minor modif
|
2023-09-23 10:30:38 +02:00 |
|
Abdallah Ammar
|
e8dbceb4a8
|
minor modif
|
2023-09-23 10:24:51 +02:00 |
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4cbe630ec5
|
Add many call provide in TC
|
2023-09-22 16:26:58 +02:00 |
|
eginer
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ea952f3b25
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2023-09-21 15:25:04 +02:00 |
|
eginer
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11660aa7ba
|
updated dft_utils_func/on_top_from_ueg.irp.f
|
2023-09-21 15:24:51 +02:00 |
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4f78610432
|
Fix locks in openmp
|
2023-09-20 15:16:10 +02:00 |
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c44d624ceb
|
Added Jastrow parameters in EZFIO
|
2023-09-19 15:26:50 +02:00 |
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1e12eba42b
|
Changed how libraries are handled
|
2023-09-19 14:43:42 +02:00 |
|
Abdallah Ammar
|
d251ddfa65
|
added LIN & NEED for qmckl
|
2023-09-19 11:35:52 +02:00 |
|
AbdAmmar
|
6f56312ad0
|
Merge pull request #22 from QuantumPackage/dev-stable
Dev stable
|
2023-09-19 11:27:59 +02:00 |
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04113adbdc
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-09-18 17:58:44 +02:00 |
|
AbdAmmar
|
4a335102a1
|
OPTIM E_3e for TCSCF
|
2023-09-18 12:03:29 +02:00 |
|
AbdAmmar
|
dbaee4c859
|
DGEMM for noL_1e
|
2023-09-17 16:41:20 +02:00 |
|
AbdAmmar
|
06871d4041
|
DGEMM for noL_2e
|
2023-09-16 14:31:52 +02:00 |
|
AbdAmmar
|
babf1c0da4
|
noL tested for Ne and O
|
2023-09-16 00:28:18 +02:00 |
|
eginer
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6ed31002d2
|
added NEED in cas tc bi
|
2023-09-15 12:01:18 +02:00 |
|
AbdAmmar
|
b26f7e7fe6
|
Fixed Conflict
|
2023-09-15 11:37:11 +02:00 |
|
AbdAmmar
|
bb155c0dfd
|
J_qmckl en & ee
|
2023-09-15 11:30:10 +02:00 |
|
eginer
|
9b4082c235
|
added OMP loops in H_tc_triple psi
|
2023-09-15 01:06:32 +02:00 |
|
eginer
|
73fc6078ca
|
fixed stupid bug in purely parallel spin triple excitation term
|
2023-09-14 19:55:41 +02:00 |
|
eginer
|
14edfa839b
|
added full three body
|
2023-09-13 18:42:50 +02:00 |
|
eginer
|
6ba3f48acb
|
added general Slater rules
|
2023-09-13 18:28:52 +02:00 |
|
eginer
|
3f95bf40ed
|
tc-two-rdm broken ...
|
2023-09-13 12:58:26 +02:00 |
|
AbdAmmar
|
677b58ae61
|
noL dredding
|
2023-09-12 21:00:56 +02:00 |
|
AbdAmmar
|
e288c40d8b
|
NO: L1 & L2 added and tested
|
2023-09-12 16:52:58 +02:00 |
|
AbdAmmar
|
a88730f10f
|
NO-L0 V0
|
2023-09-12 11:57:38 +02:00 |
|
AbdAmmar
|
3270602419
|
REDUCED NB OF DGEMM IN NORMAL_OREDER TABLE
|
2023-09-07 21:13:57 +02:00 |
|
AbdAmmar
|
8739c26509
|
OPTIMZATIONS IN 4-ind integ
|
2023-09-06 21:03:22 +02:00 |
|
AbdAmmar
|
7076fcd202
|
normal order V2 FROZEN CORE
|
2023-09-06 19:52:53 +02:00 |
|
AbdAmmar
|
1f56b5d0f4
|
num integ grad & grad squared
|
2023-09-05 11:52:08 +02:00 |
|
AbdAmmar
|
38f8b96d41
|
numerical integrals: 1 shot --> blocks over r2
|
2023-09-04 22:27:18 +02:00 |
|
AbdAmmar
|
63f6404f8e
|
added OPENMP on 1/r12
|
2023-09-02 18:11:05 +02:00 |
|
AbdAmmar
|
90ff4af1a0
|
fock(3e) DGEMM
|
2023-09-02 17:17:55 +02:00 |
|
Abdallah Ammar
|
7d04a650b7
|
CS & OS of alpha & beta
|
2023-09-02 16:47:24 +02:00 |
|
eginer
|
2ff59e6869
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2023-09-01 11:35:54 +02:00 |
|
eginer
|
ff9a57c978
|
added some stuffs for TC-CASSCF
|
2023-09-01 11:35:28 +02:00 |
|
Abdallah Ammar
|
8f0f4d3135
|
alpha part: full OS
|
2023-09-01 10:25:12 +02:00 |
|
Abdallah Ammar
|
e0a11ad21d
|
alpha part: 1st and 2nd terms of OS
|
2023-09-01 09:34:54 +02:00 |
|
Abdallah Ammar
|
024d9019bb
|
F(3e) CS optim
|
2023-08-31 17:45:12 +02:00 |
|
Abdallah Ammar
|
5ca864b7b0
|
DGEMM for fock_3e_uhf_mo_cs: OK
|
2023-08-30 18:49:09 +02:00 |
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2fe164af04
|
Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
|
2023-08-30 15:21:32 +02:00 |
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7670941650
|
sleep
|
2023-08-30 15:21:21 +02:00 |
|
Abdallah Ammar
|
53041958a6
|
opt in v_ij_u_cst_mu_j1b_an: tested
|
2023-08-29 19:21:54 +02:00 |
|
Abdallah Ammar
|
8f6df34283
|
minor modif
|
2023-08-29 14:26:07 +02:00 |
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a398fb332b
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Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
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2023-08-22 16:00:40 +02:00 |
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eginer
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b325eb66a5
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-08-22 13:56:31 +02:00 |
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50f2fb0bfa
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all gradients are OK !
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2023-08-22 13:48:01 +02:00 |
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c0b221f647
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Change defaults in mo_optimization
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2023-08-22 11:27:36 +02:00 |
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c1704e7841
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Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable
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2023-08-22 10:58:18 +02:00 |
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7afc7e5fa4
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OpenMP in MO optimization
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2023-08-22 10:49:59 +02:00 |
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eginer
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99d856570a
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-08-21 17:29:17 +02:00 |
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b2fa6b0b9c
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inactive --> active gradient are OK for real !
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2023-08-21 17:28:56 +02:00 |
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f9fdd1effd
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python -> python3
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2023-08-21 14:54:41 +02:00 |
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eginer
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30c238656f
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Gradient for inactive-->virtual work
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2023-08-21 10:06:58 +02:00 |
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e2416a2d68
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Fix openMP compilation in CCSD
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2023-08-21 10:05:48 +02:00 |
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2201733dbe
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-08-21 09:56:09 +02:00 |
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a4d7648bb0
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Fix segfault in cholesky due to array syntax
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2023-08-21 09:56:07 +02:00 |
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eginer
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6b56e213d8
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right two-body inactive-virtual gradients implemented
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2023-08-17 18:17:46 +02:00 |
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0ffaf820a2
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tc two rdm works for O CISD in biorthonormal basis
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2023-08-16 18:10:00 +02:00 |
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eginer
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5dc4fb2928
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naive two rdm in tc works for He in cisd and bi ortho orbitals
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2023-08-16 14:06:29 +02:00 |
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eginer
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a15055e964
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optimization of one-body TC-CASSCF gradients
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2023-08-10 17:26:33 +02:00 |
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cc20c97eda
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all the one-body gradients are correct for TC-CASSCF
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2023-08-10 17:07:40 +02:00 |
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eginer
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ee2c470054
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clarified the TC-CASSCF gradients
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2023-08-10 15:58:31 +02:00 |
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1a2632c280
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added condition in lccsd
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2023-08-09 16:59:47 +02:00 |
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0440def363
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added lccsd
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2023-08-09 16:23:09 +02:00 |
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9eba86fea0
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-08-07 17:41:40 +02:00 |
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eginer
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c945e027c0
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fixed a bug in psi_selectors_coef
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2023-08-07 16:56:10 +02:00 |
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eginer
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c6b50d5f50
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found a bug in left-right coefficients in perturbation
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2023-08-07 16:39:53 +02:00 |
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cc7b97c09b
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Cleaning in C
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2023-08-05 01:47:48 +02:00 |
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bd570b19c1
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fix bug restore_symmetry
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2023-07-17 17:05:48 +02:00 |
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467f756379
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Optimized A1 in CCSD
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2023-07-16 20:04:17 +02:00 |
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4ad7765127
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Minor changes
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2023-07-12 18:56:13 +02:00 |
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fba2fefb19
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Moved loop
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2023-07-12 18:33:18 +02:00 |
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d4574f24d9
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Reduced memory in CCSD
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2023-07-12 12:34:48 +02:00 |
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1e390d8357
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Reduce memory
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2023-07-11 23:50:31 +02:00 |
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349f956e1c
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Super fast cholesky
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2023-07-11 22:33:43 +02:00 |
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9e833cc476
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Improve memory control
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2023-07-11 22:17:40 +02:00 |
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8c65e01eed
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I/O in Cholesky
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2023-07-11 17:31:58 +02:00 |
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64ee4eab75
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Removed all vvv in CCSD
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2023-07-11 15:13:01 +02:00 |
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eginer
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b3b080929b
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fixed stupid bug in TC 1-RDM and one-e gradient: o-v, o-a are ok
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2023-07-11 01:56:28 +02:00 |
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d8fa7f03b0
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-07-10 23:38:33 +02:00 |
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326dbe7740
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Removed vvov
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2023-07-10 23:32:43 +02:00 |
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b4a2e9bd76
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Fixed cholesky for tiny thresholds
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2023-07-10 23:32:05 +02:00 |
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eginer
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8729a7ca45
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inactive --> virtual one-e term gradient ok
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2023-07-10 23:24:12 +02:00 |
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44956060e7
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Removed vvv arrays
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2023-07-10 22:50:15 +02:00 |
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eginer
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2d383d09c6
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routine htilde_mu_mat_opt_bi_ortho works
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2023-07-10 18:56:01 +02:00 |
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9ce6eb78c8
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Cholesky in CCSD
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2023-07-10 13:30:51 +02:00 |
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eginer
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8c4a7226cd
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minor changes
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2023-07-10 11:32:06 +02:00 |
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073aef70b8
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Inlined function in integrals
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2023-07-07 21:54:06 +02:00 |
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4237fa888f
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Get total memory
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2023-07-07 19:05:46 +02:00 |
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905d88529f
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Reduced memory in cholesky SCF
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2023-07-07 17:47:51 +02:00 |
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e35f847341
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Enabled direct integrals in Cholesky
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2023-07-06 17:51:59 +02:00 |
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a2c4a74d92
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Fixed writing MOs for large sizes'
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2023-07-06 17:13:48 +02:00 |
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e82220a6a4
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Working on Cholesky CCSD
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2023-07-06 02:12:42 +02:00 |
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5a0c8de5a3
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Accelerated cholesky AO-MO transformation
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2023-07-05 19:12:03 +02:00 |
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41a369dd68
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Optimized 4idx with Cholesky
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2023-07-05 17:43:31 +02:00 |
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0132eb87fe
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Symmetry in cholesky
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2023-07-05 02:53:28 +02:00 |
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94b1ae138b
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Cleaning
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2023-07-05 00:40:48 +02:00 |
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119779595a
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Accelerate Cholesky CCSD
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2023-07-04 23:43:26 +02:00 |
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