1122 Commits

Author	SHA1	Message	Date
Yann Garniron	dda0dc34df	corrected pt2_find_sample	2018-09-03 17:48:04 +02:00
Yann Garniron	a521f0cb82	tasks get by batches of Nproc	2018-09-03 16:08:02 +02:00
Yann Garniron	997a5a1265	buffered task_id send	2018-09-03 14:18:04 +02:00
Yann Garniron	99ea7948e0	unbalanced fragmentation	2018-09-03 12:29:12 +02:00
Yann Garniron	abb3b7e08b	overflow of pt2_J	2018-09-02 17:18:44 +02:00
Yann Garniron	8df49f394b	removed useless computation of intermediate checkpoints	2018-09-02 15:58:48 +02:00
Yann Garniron	4ba5b79eb3	dressing only sent for chosen checkpoint	2018-09-02 15:53:13 +02:00
Yann Garniron	a4a6a69459	cumulative dot_F	2018-09-01 17:01:56 +02:00
Yann Garniron	6a7f04cb79	simpler purge	2018-09-01 16:58:07 +02:00
Yann Garniron	168ca2f2e2	task list optimized	2018-08-31 21:07:01 +02:00
Yann Garniron	de4a0d0caf	removed print	2018-08-31 18:57:03 +02:00
Yann Garniron	fee31d4e3e	dress fragmentation	2018-08-31 18:56:23 +02:00
Yann Garniron	02893a419d	bug in blocked search - replaced with thesis version	2018-08-31 15:52:16 +02:00
Yann Garniron	bb6e073cf1	ungodly hack to prevent double providing	2018-08-30 21:24:45 +02:00
Yann Garniron	0609e8c627	debugging	2018-08-30 20:52:05 +02:00
Yann Garniron	a254fdd7cf	parallel bug	2018-08-30 15:24:07 +02:00
Yann Garniron	2a6c1941d4	corrected when relative_error=0d0	2018-08-30 11:43:11 +02:00
Yann Garniron	bac039bdf1	relative error 1d-5	2018-08-30 10:58:17 +02:00
Yann Garniron	aae9d203ec	potential fragmentation bug	2018-08-30 10:07:02 +02:00
Yann Garniron	ad69f39f99	dress_zmq re-implemented	2018-08-29 20:54:58 +02:00
Yann Garniron	d78f64732a	pt2_stoch re-implemented	2018-08-29 11:30:19 +02:00
Yann Garniron	5b60b4bee1	syntax error in Generators_CAS	2018-06-12 14:44:32 +02:00
Yann Garniron	d903d43443	psi_det_sorted_gen	2018-05-25 17:40:27 +02:00
Yann Garniron	3044e7e72a	removed limit to deterministic set size	2018-05-23 13:13:30 +02:00
Yann Garniron	f45fc46b4f	multistate shifted_bk	2018-05-17 16:02:51 +02:00
Yann Garniron	7cc33f1ab3	shifted-bk selection iterates	2018-05-14 13:00:04 +02:00
Yann Garniron	9823fed7be	merged with master	2018-05-09 15:03:31 +02:00
Anthony Scemama	b91c9ebad1	Merge Anouar (#69) ... * Converter for Pyscf * Scripts to read integrals and metadata and generates fake ezfio * update README * Trying to fix jbuilder bug in OCaml installation * Do AO->MO transformation from pyscf in QP * Optimization of reader due to format creux * Optimization of reader due to format creux 2	2018-05-07 12:06:25 +02:00
Anthony Scemama	db72510ce4	Python2	2018-05-02 19:52:23 +02:00
Yann Garniron	d5f66787fe	real(4) dressing restored	2018-05-02 14:32:41 +02:00
Yann Garniron	727c9a84cd	improved synchronization	2018-05-01 17:43:46 +02:00
Yann Garniron	c2343ae337	removed barrier at end of checkpoint	2018-05-01 15:08:41 +02:00
Yann Garniron	c14fe5b99f	per checkpoint dressing communication - buggy	2018-05-01 13:16:10 +02:00
Yann Garniron	f61661a832	OMP master	2018-04-30 13:25:58 +02:00
Yann Garniron	9966697ab2	real(4) dressing	2018-04-30 09:33:25 +02:00
Yann Garniron	12e527157c	sparse vectors	2018-04-29 17:09:46 +02:00
Yann Garniron	274bb043c2	reduce tasks	2018-04-27 12:41:39 +02:00
Anthony Scemama	733cbc1dbf	Merge branch 'master' of github.com:scemama/quantum_package	2018-04-12 16:01:42 +02:00
Anthony Scemama	85bb6ac5f4	Added barycentric PT	2018-04-12 15:49:41 +02:00
Anthony Scemama	f3a79c2316	Barycentric energy	2018-04-12 15:29:44 +02:00
Yann Garniron	46450f0826	compute sum of alpha2	2018-04-10 14:25:28 +02:00
Anthony Scemama	7411dd2891	analyze_wf	2018-04-09 18:34:45 +02:00
Yann Garniron	2e3c54e278	fixed custom buffers	2018-04-04 11:32:27 +02:00
Yann Garniron	4aa4c6c96e	custom buffers in dress_zmq	2018-03-30 18:22:14 +02:00
Yann Garniron	de1b5d6874	further small improvements	2018-03-28 16:23:30 +02:00
Yann Garniron	4394c04728	reduced bandwidth and checkpoint updates	2018-03-27 16:22:14 +02:00
Yann Garniron	a865a842d2	undressing with s2_eig	2018-03-26 13:08:26 +02:00
Anthony Scemama	af1c600a53	Added shifted_bk_slave	2018-03-26 12:06:18 +02:00
Anthony Scemama	5a8ab847b9	Multistate dressing OK	2018-03-23 13:47:47 +01:00
Yann Garniron	611137fad0	undressing without s2_eig	2018-03-23 11:06:52 +01:00