80 Commits

Author	SHA1	Message	Date
Anthony Scemama	a5a34a02f1	Fixed get_ao_bielec_integral	2016-11-04 14:45:08 +01:00
Anthony Scemama	1a6caf66b5	Corrected print bug for excited states:	2016-11-02 12:12:36 +01:00
Anthony Scemama	cde6fd07e3	merged	2016-10-10 16:03:56 +02:00
Anthony Scemama	a10c1f144b	Allow fci_zmq to select 0 determinants for PT2	2016-10-07 12:27:30 +02:00
Yann Garniron	7cc21bc38d	need to touch dav_size before filling dav_det for ifort	2016-10-05 11:27:35 +02:00
Anthony Scemama	72bff78dba	Normalize in input of Davidson	2016-09-26 20:34:16 +02:00
Anthony Scemama	f75ce67a87	FIxed Davidson	2016-09-25 22:14:17 +02:00
Anthony Scemama	c8a5cf37cd	Working on davidson	2016-09-23 16:16:48 +02:00
Anthony Scemama	15157fa0c9	Merge branch 'develop' of github.com:scemama/quantum_package into develop	2016-09-09 19:38:45 +02:00
Anthony Scemama	5610a2f2c2	Merge pull request #37 from garniron/fci_integral ... Fci integral	2016-09-09 19:38:31 +02:00
Anthony Scemama	5e7d914f4d	Added -q to qp_set_frozen_core	2016-09-09 19:31:30 +02:00
Yann Garniron	90b84581b0	enforced electron pair ban	2016-09-08 15:22:09 +02:00
Yann Garniron	2b35d4b863	working debug version	2016-09-08 10:12:28 +02:00
Yann Garniron	db3c8bb87b	init - not working	2016-09-01 14:43:13 +02:00
Anthony Scemama	8b530a6db6	Added PT2 to FCI ZMQ	2016-08-04 15:15:14 +02:00
Anthony Scemama	ff2dcf069e	Multiple generators per task	2016-08-03 00:18:53 +02:00
Anthony Scemama	eb15a392be	No more davidson on clients	2016-08-01 23:08:22 +02:00
Yann Garniron	8da0509c5e	Massively parallel selection	2016-08-01 16:05:40 +02:00
Yann Garniron	09cd6ddd26	unresolved conflict	2016-07-27 16:10:02 +02:00
Yann Garniron	e2e28fb301	merge with scemama/develop	2016-07-27 16:06:44 +02:00
Yann Garniron	a117ac1a6b	ready for integral driven version - dirty copypastas	2016-07-25 14:10:28 +02:00
Yann Garniron	03958d15a4	experimental - reversed past and futur	2016-07-21 15:28:22 +02:00
Yann Garniron	8f30f0d4e0	pt2	2016-07-21 13:24:25 +02:00
Yann Garniron	bf1248eb86	working - no pt2	2016-07-19 15:00:20 +02:00
Yann Garniron	59ace2439e	in progress - define number of determinants to add	2016-07-19 10:15:26 +02:00
Yann Garniron	6f63767823	in progress - iterations	2016-07-13 18:12:25 +02:00
Yann Garniron	ece06c79ae	actually working except for ZMQ...	2016-07-13 11:32:31 +02:00
Yann Garniron	1dff7b5426	working except for ZMQ	2016-07-12 14:29:17 +02:00
Yann Garniron	59cf09ad65	init	2016-07-11 12:36:58 +02:00
Anthony Scemama	dccd92d351	Minilist	2016-07-07 12:48:07 +02:00