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Commit Graph

11 Commits

Author SHA1 Message Date
a1415feab7 Bug H_Core guess 2018-01-09 17:34:15 +01:00
eed7cc8c14 Fixed 2017-09-13 09:06:32 +02:00
Thomas Applencourt
ed945404e8 Remove comment 2017-07-11 19:29:14 -05:00
14158742bf Review 2017-06-19 09:42:52 +02:00
de4ba1961f Finalized DIIS 2017-06-02 23:53:44 +02:00
54b5e86608 Fixed for closed shells 2017-06-02 22:49:42 +02:00
loos
f7da26ff09 add DIIS algorithm for Roothaan-Hall SCF procedure 2017-03-29 22:21:46 +02:00
62a8253244 Introduced Schwartz screening in map_get 2015-11-16 22:08:36 +01:00
e033596481 Corrected Hartree-Fock MOs when not converged 2015-11-13 10:51:03 +01:00
Thomas Applencourt
63055bbbce Beter doc 2015-07-06 14:18:11 +02:00
Thomas Applencourt
6a91e63cf3 Move into plugins 2015-06-17 18:23:56 +02:00