Thomas Applencourt
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1157baa8e3
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Fix a dependancy when disosiate bielec_integral and mono_elec
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2015-05-12 11:55:52 +02:00 |
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Thomas Applencourt
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6d8004e723
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Change Bielec_integrals => Integrals_Bielec
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2015-05-12 11:30:05 +02:00 |
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Thomas Applencourt
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f628bdee18
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Rename MonoInts into Integrals_Monoelec
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2015-05-12 11:05:07 +02:00 |
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Thomas Applencourt
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1a634b4ed2
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Change image name, add image in README.rst, and add Graphviz in dependancy
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2015-05-12 10:39:49 +02:00 |
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Thomas Applencourt
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5777753d6b
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Add all.png to git
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2015-05-12 10:05:20 +02:00 |
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Thomas Applencourt
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acb6b7b16a
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Add NEED_CHILDREN_MODULE to replace NEEDED_MODULES
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2015-04-30 18:56:04 +02:00 |
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Thomas Applencourt
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3b59fca0c7
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Add EZFIO.cfg in determinants
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2015-04-20 15:20:38 +02:00 |
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Thomas Applencourt
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5947026af0
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Fix update_README.py
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2015-04-13 10:55:48 +02:00 |
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Thomas Applencourt
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1abca0aa68
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Trying to merge
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2015-04-10 18:05:47 +02:00 |
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fe3c2bb875
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Minor changes
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2015-04-03 14:26:14 +02:00 |
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Thomas Applencourt
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0a8d393dbc
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BiInt => Bielec_integrals
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2015-03-31 10:51:11 +02:00 |
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6b2496d0ed
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Lots of cleaning in scripts and Makefiles
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2015-03-26 00:33:45 +01:00 |
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9676f62674
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A lot of cleaning. Removed CIS_dressed.
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2015-01-15 14:00:00 +01:00 |
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0fb0b9e2ec
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Put do_mono/diexcitations in generate_h_apply.py
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2014-06-20 15:23:04 +02:00 |
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Manu
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09b43e57e0
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add CID, CID_selected, CID_SC2_selected, just for fun ...
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2014-06-11 00:44:07 +02:00 |
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5818f4f255
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Bug corrected in saved wave function
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2014-06-09 00:34:36 +02:00 |
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103a3d92f4
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Acceleration for single ref methods
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2014-06-06 16:19:14 +02:00 |
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dc3d433d30
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Even better selection
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2014-06-02 16:42:33 +02:00 |
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3360bdf993
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/Dets/README.rst
src/NEEDED_MODULES
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2014-05-30 23:20:52 +02:00 |
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Manu
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868ef807bd
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CISD_SC2 ok, CISD_SC2_selected ok
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2014-05-30 18:07:04 +02:00 |
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7cefd341bb
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Accelerated Davidson with connection map
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2014-05-30 17:12:10 +02:00 |
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1ba8f49949
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Corrected bugs
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2014-05-28 23:12:00 +02:00 |
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583e8859d0
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CISD is cleaned. Perturbation/selection is broken
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2014-05-25 01:18:41 +02:00 |
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d5bbe35bff
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Introduced generators_bitmask in EZFIO
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2014-05-24 11:01:28 +02:00 |
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741cd36db2
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Merge branch 'master' of github.com:LCPQ/quantum_package
Conflicts:
src/CISD/README.rst
src/CISD/SC2.irp.f
src/CISD/cisd.irp.f
src/Dets/README.rst
src/Dets/determinants.irp.f
src/Dets/slater_rules.irp.f
src/Perturbation/README.rst
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2014-05-24 03:29:35 +02:00 |
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64a14b52e9
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Selection and perturbation work. Introduced new tests.
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2014-05-24 02:39:18 +02:00 |
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Manu
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14c43916ca
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Changes in /Hartree_Fock/README.srt
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2014-05-21 22:41:26 +02:00 |
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Manu
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3b18250977
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CIS(DT) works
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2014-05-19 18:35:56 +02:00 |
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Manu
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f55948890a
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merged
mend
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2014-05-17 16:22:22 +02:00 |
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Manu
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a346488c3a
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merged
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2014-05-17 16:20:51 +02:00 |
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80f863ef3a
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Accelerated Davidson
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2014-05-17 14:20:55 +02:00 |
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13ee3531ee
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Acceleration of filter_connected and Davidson
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2014-05-16 09:42:28 +02:00 |
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e1d2a79b3b
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Davidson multistates works in a very standard version
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2014-05-14 22:36:59 +02:00 |
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3e7c65d858
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Updated documentation
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2014-05-14 00:01:31 +02:00 |
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b02cfe8dc3
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CISD OK
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2014-05-13 13:57:58 +02:00 |
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