54 Commits

Author	SHA1	Message	Date
Anthony Scemama	a10c1f144b	Allow fci_zmq to select 0 determinants for PT2	2016-10-07 12:27:30 +02:00
Anthony Scemama	e7375d1b9a	Increased task sizes	2016-10-06 16:39:34 +02:00
Yann Garniron	7cc21bc38d	need to touch dav_size before filling dav_det for ifort	2016-10-05 11:27:35 +02:00
Yann Garniron	32e578c261	further microlisting splash_pq and spot_isinwf	2016-10-05 10:10:28 +02:00
Yann Garniron	71c84f78f1	cleaning + microlisted splash_pq	2016-10-04 15:08:13 +02:00
Yann Garniron	b49085733a	bug with fci_zmq with N_states > 1	2016-10-04 11:30:49 +02:00
Yann Garniron	77f34c67ad	some cleaning	2016-10-04 09:52:41 +02:00
Yann Garniron	74ffa71dc6	fci_zmq with N_states > 1	2016-10-03 14:30:13 +02:00
Anthony Scemama	c5501ef1f9	Include S^2 inside davidson	2016-09-27 15:55:38 +02:00
Anthony Scemama	80805e7abc	N_det_generators <= N_det_selectors	2016-09-27 09:28:34 +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	9c50e4de2e	Optimized ninja	2016-09-23 10:01:26 +02:00
Anthony Scemama	1746a14717	Compiles with gfortran	2016-09-22 21:52:25 +02:00
Anthony Scemama	342927be90	Rewrote s2	2016-09-17 00:13:04 +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	e78f316936	changed phasemask representation	2016-09-08 17:34:56 +02:00
Yann Garniron	90b84581b0	enforced electron pair ban	2016-09-08 15:22:09 +02:00
Yann Garniron	741b5deaba	removed debug checks	2016-09-08 12:27:37 +02:00
Yann Garniron	2b35d4b863	working debug version	2016-09-08 10:12:28 +02:00
Yann Garniron	418c096af7	Full_CI was missing from Full_CI_ZMQ children modules	2016-09-06 09:19:54 +02:00
Yann Garniron	497a6a0f29	removed prints	2016-09-05 17:18:01 +02:00
Yann Garniron	18084047e4	compiles - does not work	2016-09-05 17:16:09 +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	76f2953a02	Select doubles before singles in zmq	2016-08-02 17:23:39 +02:00
Anthony Scemama	eb15a392be	No more davidson on clients	2016-08-01 23:08:22 +02:00
Anthony Scemama	2dd38c0bdb	Corrected linger bug	2016-08-01 20:31:23 +02:00
Anthony Scemama	36a6bd01c6	Removed prints	2016-08-01 20:03:46 +02:00
Yann Garniron	3bd401513d	Bugs	2016-08-01 17:15:03 +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	f89041a445	integral driven d1	2016-07-27 14:50:31 +02:00
Yann Garniron	993517cef0	simple N^4 integral map - integral driven d0	2016-07-25 17:12:26 +02:00
Yann Garniron	a117ac1a6b	ready for integral driven version - dirty copypastas	2016-07-25 14:10:28 +02:00
Yann Garniron	98ecbb8a25	Merge branch 'my-temporary-work' into fci_zmq	2016-07-21 15:31:38 +02:00
Yann Garniron	03958d15a4	experimental - reversed past and futur	2016-07-21 15:28:22 +02:00
Yann Garniron	f0bb2fe8fb	reversed past and futur	2016-07-21 14:29:38 +02:00
Yann Garniron	418190168e	forgot to add selection_types.f90	2016-07-21 13:30:10 +02:00
Yann Garniron	8f30f0d4e0	pt2	2016-07-21 13:24:25 +02:00
Yann Garniron	7ff61ed5aa	faster create_microlist_double	2016-07-19 15:17:44 +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	32e911cea8	union microlist	2016-07-13 13:17:26 +02:00