22 Commits

Author	SHA1	Message	Date
Anthony Scemama	12295ce7c0	Removed aligns	2017-11-27 10:58:32 +01:00
Anthony Scemama	f2cb73f006	Increased integrals cache to 128 MOs	2017-08-20 12:27:08 +02:00
Anthony Scemama	8703a06c4f	Fixed pseudos	2017-03-17 19:05:30 +01:00
Anthony Scemama	a3e2292b8e	Merge with Dr. Giner	2016-11-02 21:46:12 +01:00
Anthony Scemama	1bb1575da2	Merge pull request #167 from scemama/master ... OpenMP Bug corrected	2016-06-06 23:30:11 +02:00
Emmanuel Giner	80cf1472ca	added the two body dm alpha beta	2016-04-04 17:28:49 +02:00
Emmanuel Giner	7c01f2c003	moved Molden/aos.irp.f in AO_Basis/aos.irp.f	2016-03-15 01:16:24 +01:00
Thomas Applencourt	7613488976	Merge pull request #38 from scemama/master ... Good	2016-03-07 20:33:50 +01:00
Anthony Scemama	6b3ba6a99e	Fixed QMCPACK bugs (Issue #154)	2016-03-07 20:13:43 +01:00
TApplencourt	9f298cf670	Working libint	2016-03-07 17:28:07 +01:00
TApplencourt	f20e735a18	Merging	2016-03-04 18:33:04 +01:00
TApplencourt	ca49adfa89	First try of libint	2016-03-04 18:29:59 +01:00
TApplencourt	6171d5c204	Transform +/- -> 10	2016-03-01 15:41:41 +01:00
Emmanuel Giner	19e276fc0d	added the mulliken and hyperfine coupling constants analysis	2016-02-16 18:32:53 +01:00
Anthony Scemama	8a566b1e63	Implemented Spherical AOs	2016-01-27 00:19:08 +01:00
Anthony Scemama	ae9599c601	Added qmcpack module	2016-01-19 17:06:57 +01:00
Anthony Scemama	06cada2d92	Minor changes in tests	2016-01-06 20:53:40 +01:00
Anthony Scemama	b72c8a03f6	Improved tests	2016-01-05 01:04:52 +01:00
Anthony Scemama	13857ccebe	Using normalized atomic basis functions now	2015-12-11 14:32:41 +01:00
Thomas Applencourt	ef82cdf124	Remove 100 ligne, now generated by AO_Basis/EZFIO.cfg	2015-07-03 10:35:17 +02:00
Thomas Applencourt	a94d3e0e95	AO provider	2015-07-02 16:52:34 +02:00
Thomas Applencourt	90bec251cb	Rename module AOs MOs into {}_Basis	2015-06-24 10:32:12 +02:00