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01699dd0c1
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i_H_j_phase_out missing in previous commit
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2015-07-28 18:57:43 +02:00 |
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Manu
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3e3c0567e1
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MRCC is ok with selected excitation operators
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2015-07-20 14:19:11 +02:00 |
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Emmanuel Giner
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d9ebed61db
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Merge pull request #2 from scemama/master
MRCC utils
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2015-07-13 18:31:05 +02:00 |
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05124ab5d4
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Cleaned MRCC in MRCC_Utils
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2015-07-13 18:00:38 +02:00 |
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Manu
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cc89da9db3
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minor modiff in bitmasks.irp.f
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2015-07-13 14:55:06 +02:00 |
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Manu
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12e81de1c7
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MRCC converges with tiny matrixes
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2015-07-03 19:19:44 +02:00 |
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Thomas Applencourt
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39aca82195
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Modify gitignore
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2015-06-25 16:52:08 +02:00 |
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Thomas Applencourt
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95c7861cbc
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Fix #82
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2015-06-24 11:34:03 +02:00 |
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Thomas Applencourt
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4205e42820
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Fix maj tree
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2015-06-24 10:51:49 +02:00 |
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Thomas Applencourt
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90bec251cb
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Rename module AOs MOs into {}_Basis
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2015-06-24 10:32:12 +02:00 |
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Thomas Applencourt
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2ecacdd18e
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Realy fix the readme... Maybe to mush
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2015-06-04 12:15:54 +02:00 |
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Thomas Applencourt
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23921b3e08
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Add mising tree
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2015-06-04 12:10:48 +02:00 |
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Thomas Applencourt
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81ca7f2545
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Remove ASSUMPTIONS.rst. Put it direcly in README.rst
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2015-06-04 11:17:01 +02:00 |
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Thomas Applencourt
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be114d1d88
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BYE BYE MAKEFILE ninja !
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2015-06-03 17:52:41 +02:00 |
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Thomas Applencourt
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e99034d3f9
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Try to merge...
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2015-06-03 14:03:11 +02:00 |
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Thomas Applencourt
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8bf723dcfc
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Mega cleaning.
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2015-06-02 18:17:59 +02:00 |
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Thomas Applencourt
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ba49beff36
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Remove makefile.depend dependancy !
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2015-05-27 11:02:13 +02:00 |
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Thomas Applencourt
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af1acde61f
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Add Update_readme to ninja
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2015-05-26 17:43:43 +02:00 |
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e50e967018
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Added Davidson in MRCC
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2015-05-21 10:15:13 +02:00 |
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7c0fd00c1f
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Added module DensityFit
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2015-05-13 22:53:26 +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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bfddb4f9d9
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Added EZFIO.cfg and s2_eig test in diag
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2015-05-06 15:05:08 +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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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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102bbb0b4f
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Lots of minor fixes
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2015-04-09 21:46:28 +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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85d611c1ba
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Compiles with gfortran. Closes #33
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2015-03-24 09:39:13 +01:00 |
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Manu
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1291270ee9
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modified minor things in DDCI
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2015-03-16 17:18:52 +01:00 |
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Manu
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0ac8bc5b0b
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add inact bitmask/virtual bitmasks and 2h-2p filter
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2015-03-16 14:39:31 +01:00 |
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b358afb610
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Changed bitmask_reference to bitmask_cas
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2015-03-02 12:06:31 +01:00 |
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c6886056b3
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Bitmasks documentation
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2015-03-02 10:38:06 +01:00 |
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7a71170f5f
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Bitmasks documentation
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2015-03-02 10:32:04 +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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Manu
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5a49f18d65
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Minor modifs
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2014-11-12 14:26:57 +01:00 |
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Manu
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4beca8f42d
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Starting work on DDCI
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2014-10-24 19:28:54 +02:00 |
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cb509d2d93
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Changing qp_set_mo_class.ml. Not finished yet
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2014-09-16 18:58:42 +02:00 |
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Manu
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ce7ee6cc6f
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Fixed bug in FCI
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2014-07-16 15:35:51 +02:00 |
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ff86d51c5f
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Hartree-Fock works well
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2014-06-25 14:58:58 +02:00 |
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33e8f41268
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Save wavefunction
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2014-06-07 22:07:50 +02:00 |
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c4cfc0b3d6
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Corrected bitmask bug for Multi-reference
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2014-06-03 19:14:12 +02:00 |
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a67225a1a3
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Accelerated det_connections
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2014-06-02 18:21:17 +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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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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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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cd418ee484
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Added Bi-electronic integrals module
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2014-04-17 23:50:51 +02:00 |
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b4904d65df
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Test in bitmasks
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2014-04-17 15:10:26 +02:00 |
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65cef0f6e6
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Documented MOs
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2014-04-10 22:27:05 +02:00 |
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