123 Commits

Author	SHA1	Message	Date
Anthony Scemama	78198688ef	Perturbative Triples	2017-03-23 14:48:21 +01:00
Anthony Scemama	010afbc4f6	Perturbative triples deactivated	2017-03-17 12:17:05 +01:00
Anthony Scemama	0aadde30a0	OMP atomic	2017-03-06 18:55:53 +01:00
Anthony Scemama	8a5a671e31	Reduced error in MRCC	2017-03-03 10:41:55 +01:00
Anthony Scemama	6ea3216b98	Fixed MRCEPA0	2017-02-01 21:07:26 +01:00
Anthony Scemama	348032f200	Solved MRPT_Utils problem	2016-12-12 21:26:01 +01:00
Anthony Scemama	2b1c8cd5d8	Merge pull request #46 from LCPQ/master ... Merge LCPQ	2016-12-12 21:24:51 +01:00
Anthony Scemama	13c1b5d47c	Restored symmetrization	2016-11-30 11:32:40 +01:00
Anthony Scemama	f326801e56	Fixed mrcepa0_general.irp.f	2016-11-21 23:31:28 +01:00
Anthony Scemama	94d7aed238	Changed symmetrization of H_mrcc	2016-11-21 23:17:43 +01:00
Anthony Scemama	ae7e9361b9	Improved convergence of multi-state	2016-11-21 21:25:38 +01:00
Anthony Scemama	f2fdcb379d	Single state diagonalization in MRCC	2016-11-20 22:55:10 +01:00
Anthony Scemama	92c954143c	Bug in MRSC2	2016-11-20 22:14:06 +01:00
Anthony Scemama	38c6fc7bb8	Implemented dressed S2 matrix	2016-11-18 19:17:34 +01:00
Thomas Applencourt	1b5166cecc	Merge pull request #176 from scemama/master ... CAS_SD_ZMQ	2016-11-16 18:15:01 -06:00
Anthony Scemama	508670f693	Corrected bug in multi-state MRCC	2016-11-15 18:39:44 +01:00
Anthony Scemama	80d0a9420e	Corrected some bugs in MRCC	2016-11-14 23:57:23 +01:00
Anthony Scemama	2b86f75527	Fixed travis tests	2016-11-14 19:56:54 +01:00
Anthony Scemama	b0497c6594	Updated FCI for S2 eig	2016-11-10 14:42:41 +01:00
Anthony Scemama	57632c6d87	Added lambda_type=2	2016-11-10 13:37:39 +01:00
Anthony Scemama	2a2e099bca	Cleaned MRCC	2016-11-09 15:50:51 +01:00
TApplencourt	25b360a409	Update documetation...	2016-11-01 17:07:55 -05:00
Anthony Scemama	1185d70be7	Removed all ipc between Fortran and OCaml	2016-10-18 23:45:44 +02:00
Anthony Scemama	2f1c7c5ce9	Small changes in MRCC	2016-10-18 23:07:03 +02:00
Yann Garniron	b780a6540a	bugs in mrcepa0_general and mrcc_utils	2016-10-14 12:40:29 +02:00
Anthony Scemama	2b5c93a58a	Fixed tests	2016-10-07 19:45:25 +02:00
Anthony Scemama	18ff53e063	Improved diagonalization	2016-09-23 14:23:03 +02:00
Anthony Scemama	0112cf20f3	automatic make -C ocaml	2016-09-23 09:38:20 +02:00
Anthony Scemama	cc947afc89	Corrected PT2 for MRCC	2016-09-17 23:33:06 +02:00
Anthony Scemama	3ef5c490ef	Merge branch 'develop'	2016-09-11 22:46:16 +02:00
Anthony Scemama	c7d339bb10	PT2 OK	2016-09-11 22:45:40 +02:00
Anthony Scemama	fac640e39c	Patched apply_hole for temporary recompilation	2016-09-11 22:42:05 +02:00
Anthony Scemama	ff2dcf069e	Multiple generators per task	2016-08-03 00:18:53 +02:00
Yann Garniron	e2e28fb301	merge with scemama/develop	2016-07-27 16:06:44 +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	1bc8bb0a06	added lambda_type	2016-07-06 15:53:16 +02:00
Yann Garniron	6481083bc3	N_states > 1	2016-07-06 15:43:21 +02:00
Yann Garniron	e319cb7f1d	ref-dependent amplitudes	2016-07-06 11:28:52 +02:00
Yann Garniron	0e18a2790b	parallel AtA*X	2016-06-20 10:52:54 +02:00
Yann Garniron	79cbe7b7f1	slow but working experimental lambda	2016-06-15 10:07:00 +02:00
Yann Garniron	8be7b96633	experimental lambda mrcc	2016-06-14 15:26:50 +02:00
Yann Garniron	5db286b027	experimental lambda	2016-06-14 14:37:46 +02:00
Yann Garniron	9b23430872	reactivated microlists	2016-06-14 09:22:32 +02:00
Yann Garniron	acc8a8bb7e	dirty - corrected mrcepa/mrcc final PT2	2016-06-02 12:47:35 +02:00
Yann GARNIRON	42dc213725	corrected mrcc for lage systems	2016-05-27 14:48:27 +02:00
Yann GARNIRON	39618c4300	corrected mrsc2 for large systems	2016-05-26 13:52:48 +02:00
Yann Garniron	c7c3e9d64b	corrected OMP	2016-05-20 12:28:20 +02:00
Yann Garniron	f8ece7d40b	added OMP - excitations as integer2	2016-05-20 11:27:39 +02:00
Yann Garniron	33bd506328	working mrcc	2016-05-20 09:44:22 +02:00
Yann Garniron	55138005a0	mrcc 2nd version - not working	2016-05-13 19:28:50 +02:00
Yann Garniron	a19543f6c7	alpha = triple-quadruple	2016-05-04 18:23:05 +02:00
Yann Garniron	d019657001	extra thread for collector	2016-05-04 17:30:55 +02:00
Yann Garniron	682d2b8f1e	fixed phases - no more isInCassd	2016-05-03 17:55:41 +02:00
Yann Garniron	f7b4a19adf	better isInCassd	2016-05-03 11:34:03 +02:00
Yann Garniron	23780fb7a9	forgot file	2016-04-29 16:28:12 +02:00
Yann Garniron	174b5d006e	optimized	2016-04-29 16:23:20 +02:00
Yann Garniron	eddc87531e	zmq mrsc2 - bad granularity	2016-04-28 09:55:07 +02:00
Yann Garniron	39f7631abc	working mrsc2	2016-04-26 17:27:21 +02:00
Yann Garniron	07077cf883	faster mrsc2	2016-04-15 15:16:46 +02:00
Yann Garniron	7538187cf5	faster mrcepa0	2016-04-15 09:16:31 +02:00
Yann Garniron	65cdad8f18	dirty - noiter version	2016-04-11 17:43:02 +02:00
Yann Garniron	35d75d36a3	bug in delta_cas	2016-04-10 12:32:11 +02:00
Yann Garniron	2774af5bbd	experimental - OLD_LAMBDA and NO_MONO_DRESSING	2016-04-08 13:25:55 +02:00
Yann Garniron	f2fef4a6dc	added pt2 to mrsc2/mrcepa0	2016-04-07 17:54:13 +02:00
Yann Garniron	4298ab6ab0	bug in lambda_mrcc	2016-04-07 11:13:14 +02:00
Yann Garniron	a843dae541	fixed openmp + support for N_int and N_states > 1	2016-04-04 15:51:32 +02:00
Yann Garniron	cdb87937c8	added missing files	2016-04-01 23:31:48 +02:00
Yann Garniron	340b89b754	removed test leftover in mrsc2	2016-04-01 14:29:06 +02:00
Yann Garniron	48cb3b3ddc	different binaries for mrcepa0/mrsc2/mrsc2sub + corrected reversed index in mrcc_utils	2016-04-01 12:00:03 +02:00
Yann Garniron	cda419d0f7	added missing files	2016-03-11 20:26:50 +01:00
Yann Garniron	7f583946c2	experimental mrcepa0/mrsc2	2016-03-11 19:35:57 +01:00
Yann Garniron	f65aae9538	init mrcepa0	2016-03-04 16:52:46 +01:00