98 Commits

Author	SHA1	Message	Date
Anthony Scemama	b88a0eac78	Removed output variables	2018-01-05 14:38:32 +00:00
Anthony Scemama	c476aa1159	MPI with I/O	2017-11-28 14:20:17 +01:00
Anthony Scemama	1a5a4d5ff2	Introduced MPI for EZFIO accesses	2017-11-28 01:05:28 +01:00
Anthony Scemama	12295ce7c0	Removed aligns	2017-11-27 10:58:32 +01:00
Anthony Scemama	e111130454	MPI broadcast works	2017-11-23 12:17:47 +01:00
Anthony Scemama	e55a1565e8	MPI test is OK	2017-11-23 10:35:13 +01:00
Anthony Scemama	c179484238	Cleaning	2017-10-30 12:26:23 +01:00
Emmanuel Giner	b447da300e	Modifs Manus	2017-10-27 12:20:00 +02:00
Anthony Scemama	f9b9b9a876	Fixed tests	2017-05-05 15:54:08 +02:00
Anthony Scemama	98f3692f4c	Merged scemama-master	2017-04-20 19:18:16 +02:00
Anthony Scemama	a2750bb55c	Revert "merge with main branch"	2017-04-20 08:48:06 +02:00
Emmanuel Giner	03c50ebd2f	merged with toto	2017-04-13 16:27:08 +02:00
Anthony Scemama	60164de0c0	Accelerated selection	2017-03-30 01:13:27 +02:00
Emmanuel Giner	c289a410f7	merged toto	2017-03-27 15:15:46 +02:00
Anthony Scemama	92d7bbd57e	Fixed PT2 stoch: fragments broken	2017-02-10 00:50:37 +01:00
Anthony Scemama	848fda1836	Fixed n_core	2017-02-01 14:15:18 +01:00
Emmanuel Giner	8a91b293bf	now eigenfunction of S^2	2016-11-17 17:03:48 +01:00
Anthony Scemama	a3e2292b8e	Merge with Dr. Giner	2016-11-02 21:46:12 +01:00
Emmanuel Giner	d13853691a	conflicts minimized for merge	2016-11-02 17:39:39 +01:00
Emmanuel Giner	82a29d5603	no vvv integrals is ok	2016-10-11 19:03:23 +02:00
Anthony Scemama	dd60cda0ee	--amend	2016-09-22 12:15:20 +02:00
Emmanuel Giner	dbf894a99a	mrpt new with multi state version	2016-09-01 17:43:33 +02:00
Emmanuel Giner	6ebeae0a10	MRPT2 new with separated classes	2016-08-30 18:10:44 +02:00
Emmanuel Giner	78254c68c9	Formally finished to code the MRPT_Utils	2016-08-24 16:43:01 +02:00
Emmanuel Giner	a0d5869054	Modifs of fobo-scf	2016-07-16 16:09:50 +02:00
Emmanuel Giner	f030c4b6fe	Merged with LCPQ	2016-03-14 16:12:25 +01:00
Emmanuel Giner	ac8e530372	FOBO-SCF executable works	2016-03-11 23:27:39 +01:00
Anthony Scemama	20a857c446	Distributed PT2	2016-02-19 00:20:28 +01:00
Emmanuel Giner	bc6c26fb73	Add the FOBOCI routines	2016-02-17 17:15:54 +01:00
Emmanuel Giner	27a121bc1b	added print_hcc and OVB plugin	2016-02-17 10:52:57 +01:00
Emmanuel Giner	92dd252be0	added the All_singles module	2016-02-16 11:14:19 +01:00
Lorenzo Tenti	6d30dabc8b	Added the Orbital Entanglement plugin, added the list of active orbitals in bitmasks.irp.f.	2016-02-12 12:27:13 +01:00
Anthony Scemama	9661db8cf8	Updated bitmasks when the number of MOs is < ao_num	2015-12-09 21:21:03 +01:00
caffarel	df6ca0ee05	Downgraded ZeroMQ to 4.0.7	2015-12-04 20:02:35 +01:00
Anthony Scemama	6d05c72143	Added CAS-SCF module	2015-11-30 19:36:18 +01:00
Anthony Scemama	5470e05913	Added target_pt2_qmc	2015-10-19 17:28:08 +02:00
Anthony Scemama	dc3cfb9dbd	English	2015-10-06 15:33:11 +02:00
Anthony Scemama	a55b3cb651	Merged with Manu MRCC	2015-09-08 16:37:46 +02:00
Anthony Scemama	01699dd0c1	i_H_j_phase_out missing in previous commit	2015-07-28 18:57:43 +02:00
Thomas Applencourt	1c35435ea6	Fixing doc in double	2015-07-28 17:18:45 +02:00
Thomas Applencourt	97c0dcf40b	Fix qp_install_module	2015-07-28 17:02:00 +02:00
Thomas Applencourt	b97e337f4b	Refortorisation of update_readme	2015-07-28 16:45:45 +02:00
Manu	3e3c0567e1	MRCC is ok with selected excitation operators	2015-07-20 14:19:11 +02:00
Emmanuel Giner	d9ebed61db	Merge pull request #2 from scemama/master ... MRCC utils	2015-07-13 18:31:05 +02:00
Anthony Scemama	05124ab5d4	Cleaned MRCC in MRCC_Utils	2015-07-13 18:00:38 +02:00
Manu	cc89da9db3	minor modiff in bitmasks.irp.f	2015-07-13 14:55:06 +02:00
Manu	12e81de1c7	MRCC converges with tiny matrixes	2015-07-03 19:19:44 +02:00
Thomas Applencourt	39aca82195	Modify gitignore	2015-06-25 16:52:08 +02:00
Thomas Applencourt	95c7861cbc	Fix #82	2015-06-24 11:34:03 +02:00
Thomas Applencourt	4205e42820	Fix maj tree	2015-06-24 10:51:49 +02:00