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53bca8fc92
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Fixed EZFIO.cfg
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2017-09-13 17:37:54 +02:00 |
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485ffb4bef
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ao_to_mo is broken
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2017-09-12 01:57:45 +02:00 |
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783c890dbe
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Fixed SCF
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2017-06-16 15:59:23 +02:00 |
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7b55cfad05
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Cusp dressing almost OK
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2017-06-16 15:35:52 +02:00 |
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c23ca86017
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Introduced DSYEVR
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2017-06-07 23:05:00 +02:00 |
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df92bd52e4
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Fixing travis
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2017-06-07 21:56:46 +02:00 |
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de4ba1961f
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Finalized DIIS
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2017-06-02 23:53:44 +02:00 |
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54b5e86608
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Fixed for closed shells
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2017-06-02 22:49:42 +02:00 |
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e15fbd2371
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Almost working
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2017-06-02 14:56:34 +02:00 |
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loos
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f7da26ff09
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add DIIS algorithm for Roothaan-Hall SCF procedure
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2017-03-29 22:21:46 +02:00 |
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Emmanuel Giner
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27a121bc1b
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added print_hcc and OVB plugin
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2016-02-17 10:52:57 +01:00 |
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1bbb2d3e3d
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Repaired tests
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2016-01-26 00:26:27 +01:00 |
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1e15ebd70b
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Changed default threshold for HF and davidson
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2016-01-02 22:02:24 +01:00 |
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627d405e54
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Default level shift is 0.5 au
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2015-11-27 09:03:03 +01:00 |
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1e336aeca1
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Added Schwartz in AOs
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2015-11-16 20:13:06 +01:00 |
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0c84015982
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Added level shift in Hartree-Fock
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2015-11-16 19:00:49 +01:00 |
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Thomas Applencourt
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93eafd009d
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Update the EZFIO.cfg with the new keyword
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2015-06-18 15:04:44 +02:00 |
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Thomas Applencourt
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6a91e63cf3
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Move into plugins
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2015-06-17 18:23:56 +02:00 |
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