8 Commits

Author	SHA1	Message	Date
Anthony Scemama	14158742bf	Review	2017-06-19 09:42:52 +02:00
Anthony Scemama	de4ba1961f	Finalized DIIS	2017-06-02 23:53:44 +02:00
Anthony Scemama	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
Anthony Scemama	62a8253244	Introduced Schwartz screening in map_get	2015-11-16 22:08:36 +01:00
Anthony Scemama	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