6 Commits

Author	SHA1	Message	Date
Anthony Scemama	eed7cc8c14	Fixed	2017-09-13 09:06:32 +02:00
Anthony Scemama	4e894dc393	Removed align	2017-06-27 20:41:54 +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
Titou	e15fbd2371	Almost working	2017-06-02 14:56:34 +02:00
loos	f7da26ff09	add DIIS algorithm for Roothaan-Hall SCF procedure	2017-03-29 22:21:46 +02:00