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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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fa9984c495
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Documented MOs
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2014-04-10 22:17:26 +02:00 |
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f0cba523df
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Auto insert HTTP links to other modules in the README.rst file.
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2014-04-04 00:47:13 +02:00 |
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166df2ba8d
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Auto-update README.rst
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2014-04-04 00:41:43 +02:00 |
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01aae7bf4d
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Added README.rst in all directories
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2014-04-03 16:23:27 +02:00 |
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20ed8c923a
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Simplified Makefiles
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2014-04-03 11:28:54 +02:00 |
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f9f3fac7ff
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Make all_modules and all_clean compiles in parallel. Added NEEDED_MODULES
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2014-04-03 11:19:41 +02:00 |
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a89f032e15
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Added MOs and bitmasks
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2014-04-03 01:59:48 +02:00 |
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