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c1d8e6d29a
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Corrected bug when reading basis set
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2014-10-09 12:26:17 +02:00 |
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Manu
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590cc9574b
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Working on S^2
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2014-10-07 16:23:19 +02:00 |
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cf475aedf7
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Acceleration
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2014-09-06 00:51:55 +02:00 |
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942b9339c6
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Added ezfio_defaults in data
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2014-07-29 14:23:33 +02:00 |
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17c157a1f3
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save wavefunction general merged
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2014-07-09 14:52:42 +02:00 |
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Manu
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964a245737
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add CIS full for starting with CIS wave function
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2014-07-09 00:41:08 +02:00 |
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Manu
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23351d6896
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do not read wf systematic
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2014-06-27 10:16:40 +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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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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0385ded0e4
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Restart does not work
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2014-06-08 00:22:43 +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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f6f111dfff
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Accelerated SC2
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2014-06-04 21:28:43 +02:00 |
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a451a89e5a
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Accelerated selection using dichotomy
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2014-06-02 15:18:45 +02:00 |
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Manu
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04bf05d8ad
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CISD_SC2_selected works better, new pertrubation sc2, better selection
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2014-06-01 22:03:26 +02:00 |
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0dc90dbde8
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Updated FCI
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2014-05-29 01:38:46 +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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37a639c62c
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Cleaned selection.
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2014-05-26 13:09:32 +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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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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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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b02cfe8dc3
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CISD OK
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2014-05-13 13:57:58 +02:00 |
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