6 Commits

Author	SHA1	Message	Date
Anthony Scemama	7e1ada6338	Raised rcond in DIIS	2017-06-06 00:15:01 +02:00
Anthony Scemama	2ce0e5d490	Fixed Travis	2017-06-03 01:14:20 +02:00
Anthony Scemama	f3ce7d3cfb	Fine tuned SCF	2017-06-03 00:09:02 +02:00
Anthony Scemama	de4ba1961f	Finalized DIIS	2017-06-02 23:53:44 +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