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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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eginer
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a42c79ca34
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The test works for fci_tc_bi but not for tc_bi_ortho
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2024-03-12 17:09:58 +01:00 |
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eginer
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1769efddca
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fixed the qp_test of tc_scf
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2024-03-12 16:52:53 +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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eginer
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9175fb21c9
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modifs in json and diagonalize_ci for fci tc bi
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2024-03-12 14:05:38 +01:00 |
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eginer
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2ea789bee9
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removed STUPID stop in save_tc_natorb
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2024-03-08 17:25:48 +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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eginer
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ee4074b3a9
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-03-05 17:45:16 +01:00 |
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Emmanuel Giner
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df2d43d51c
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Merge pull request #321 from AbdAmmar/dev-stable
Dev stable
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2024-03-05 17:45:06 +01:00 |
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eginer
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9a9e2cc049
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2024-03-05 17:24:31 +01:00 |
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eginer
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72daa98fa3
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introduced TODO comments in TC
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2024-03-05 17:24:29 +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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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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