37 Commits

Author	SHA1	Message	Date
Emmanuel Giner	b0a3c73b89	fixed the factor 2 in lebedev	2017-04-13 18:32:14 +02:00
Emmanuel Giner	03c50ebd2f	merged with toto	2017-04-13 16:27:08 +02:00
Emmanuel Giner	dab0f90731	beginning to debug dft	2017-04-13 14:55:10 +02:00
Anthony Scemama	11aeaa91c7	Removed integer*2	2017-04-12 19:50:56 +02:00
Anthony Scemama	1d6593a288	pedantic changes	2017-04-12 19:29:21 +02:00
Emmanuel Giner	65a7de3182	minor modifs ... mend	2017-03-27 15:29:19 +02:00
Emmanuel Giner	6e91ca9104	minor modifs ... mend	2017-03-27 15:28:20 +02:00
Emmanuel Giner	89ae9650aa	minor changes	2017-03-24 22:31:06 +01:00
Anthony Scemama	767906a051	Localized MOs	2017-03-20 12:11:54 +01:00
Anthony Scemama	a3e2292b8e	Merge with Dr. Giner	2016-11-02 21:46:12 +01:00
Anthony Scemama	dd60cda0ee	--amend	2016-09-22 12:15:20 +02:00
Emmanuel Giner	8aebbd02cc	New PT2 with dressed matrix is working on H2	2016-08-30 14:10:52 +02:00
Emmanuel Giner	a0d5869054	Modifs of fobo-scf	2016-07-16 16:09:50 +02:00
Emmanuel Giner	74f465be90	two bod is ok	2016-04-17 22:25:25 +02:00
Anthony Scemama	4dda44e324	Added swap_mos program	2016-04-04 12:43:50 +02:00
Anthony Scemama	20a857c446	Distributed PT2	2016-02-19 00:20:28 +01:00
Anthony Scemama	647d4ad6de	Corrected bug with sperical guess	2016-02-04 23:33:40 +01:00
Anthony Scemama	6e6a8ac82a	Corrected bug in spherical guess MOs	2016-02-04 10:56:39 +01:00
Anthony Scemama	8a566b1e63	Implemented Spherical AOs	2016-01-27 00:19:08 +01:00
Anthony Scemama	53ba951186	Added canonical orthogonalization and accelerated Tasks	2015-12-09 18:53:38 +01:00
Anthony Scemama	e85a5927a1	Natural orbitals using SVD	2015-12-08 13:24:43 +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	61bcd8c103	Eigenvalues are now printed with the correct sign	2015-11-26 15:00:02 +01:00
Michel Caffarel	6cad30269f	Guess based on the overlap matrix of AOs to remove linear dependencies	2015-11-25 18:04:05 +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
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
Anthony Scemama	05124ab5d4	Cleaned MRCC in MRCC_Utils	2015-07-13 18:00:38 +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	ff8746c269	Fix bug with 2 provider for mo_label	2015-06-25 10:20:36 +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
Thomas Applencourt	90bec251cb	Rename module AOs MOs into {}_Basis	2015-06-24 10:32:12 +02:00