15 Commits

Author	SHA1	Message	Date
Anthony Scemama	09ec85f5e9	SCF	2018-01-10 16:54:12 +01:00
Anthony Scemama	b88a0eac78	Removed output variables	2018-01-05 14:38:32 +00:00
Anthony Scemama	eed7cc8c14	Fixed	2017-09-13 09:06:32 +02:00
Anthony Scemama	485ffb4bef	ao_to_mo is broken	2017-09-12 01:57:45 +02:00
Anthony Scemama	bee9f60769	Fixed DIIS	2017-06-16 17:48:09 +02:00
Anthony Scemama	783c890dbe	Fixed SCF	2017-06-16 15:59:23 +02:00
Anthony Scemama	7b55cfad05	Cusp dressing almost OK	2017-06-16 15:35:52 +02:00
Anthony Scemama	4cb4d5e416	Working on Slater dressing	2017-06-08 22:15:42 +02:00
Anthony Scemama	c23ca86017	Introduced DSYEVR	2017-06-07 23:05:00 +02:00
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