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74bb562f40
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Memory bug in Davidson corrected
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2015-11-17 23:57:55 +01:00 |
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4679023df9
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Added Davidson threshold in EZFIO
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2015-11-17 00:16:15 +01:00 |
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6a640567e8
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Davidson optimization
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2015-11-13 17:36:29 +01:00 |
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e033596481
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Corrected Hartree-Fock MOs when not converged
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2015-11-13 10:51:03 +01:00 |
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Yann Garniron
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8f7487dee5
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updated H_u_0 to match the method used in H_u_0_mrcc
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2015-11-09 10:16:13 +01:00 |
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Yann Garniron
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238a5d6dd6
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removed some unused functions
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2015-11-04 16:24:12 +01:00 |
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Yann Garniron
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4eed037ecf
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corrected parallelism bug
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2015-11-02 20:56:02 +01:00 |
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Yann Garniron
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67836776e1
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optimized H_u_0_mrcc and get_s2_u0 - some unused functions commented out
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2015-11-01 08:57:01 +01:00 |
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Yann Garniron
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3eec2f5683
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det_connections removed - some useless functions commented out
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2015-10-31 18:42:46 +01:00 |
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Yann Garniron
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48c91aeda7
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Merge branch 'master' of https://github.com/garniron/quantum_package
Conflicts:
plugins/MRCC_Utils/README.rst
plugins/MRCC_Utils/mrcc_dress.irp.f
src/Determinants/README.rst
src/Determinants/davidson.irp.f
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2015-10-26 08:31:44 +01:00 |
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Yann Garniron
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cad30f56f9
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connected_to_ref
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2015-10-25 21:23:12 +01:00 |
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Yann Garniron
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d1c1ae8cb4
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connected_to_ref
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2015-10-23 17:10:04 +02:00 |
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Yann Garniron
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9186be8c56
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tri alpha/beta simple pour filter_connected_davidson
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2015-10-22 11:10:20 +02:00 |
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Yann Garniron
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b6000270ca
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tri alpha/beta simple pour filter_connected_davidson
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2015-10-21 15:50:15 +02:00 |
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ed7d11bf04
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Fixed Davdison broken in previous commit
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2015-07-28 19:00:26 +02:00 |
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8671e53615
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Merge branch 'master' of https://github.com/eginer/quantum_package into eginer-master
Conflicts:
plugins/CISD/README.rst
plugins/CISD_SC2_selected/README.rst
plugins/CISD_selected/README.rst
plugins/DDCI_selected/README.rst
plugins/MRCC_CASSD/.gitignore
src/Determinants/davidson.irp.f
src/Determinants/slater_rules.irp.f
src/Ezfio_files/README.rst
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2015-07-28 18:36:50 +02:00 |
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7e1dc45418
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Minor changes
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2015-07-28 16:58:41 +02:00 |
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Manu
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608f1fd302
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MRCC_Utils_new seems to work, but not sure
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2015-07-28 16:41:02 +02:00 |
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Manu
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39db434f63
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MRCC(PT2) converges
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2015-07-02 00:45:36 +02:00 |
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Thomas Applencourt
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bf997c5583
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Add all the mising file...
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2015-04-20 18:42:52 +02:00 |
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