30 Commits

Author	SHA1	Message	Date
Anthony Scemama	40ad59efa8	Optimized eplf integrals	2012-05-31 23:50:48 +02:00
Anthony Scemama	ce07d1dc50	Bug in density	2012-03-08 13:10:33 +01:00
Anthony Scemama	48a001a353	Bug	2012-01-26 09:37:21 +01:00
Anthony Scemama	4c4564d050	Accelerations	2011-05-25 11:52:10 +02:00
Anthony Scemama	fdaaa4cfe0	One-electron density matrix OK + Bug corrected for phase factors	2011-03-23 13:46:05 +01:00
Anthony Scemama	cd0cc7b1a5	Introduced second order density matrix	2011-02-14 12:04:15 +01:00
Anthony Scemama	15082646ca	Acceleration of multi-det	2011-02-11 09:11:15 +01:00
Anthony Scemama	6dfe81c8bc	Acceleration	2010-12-17 12:03:50 +01:00
Anthony Scemama	a982d23987	Bug correction	2010-12-17 11:45:12 +01:00
Anthony Scemama	77ca64c612	Acceleration	2010-12-17 11:39:42 +01:00
Anthony Scemama	921e8429cd	Acceleration	2010-12-17 11:31:05 +01:00
Anthony Scemama	dad4163808	Improved AO overlap	2010-10-27 18:16:57 +02:00
Anthony Scemama	42d8ba45ec	Improved EPLF function for large gammas	2010-10-27 17:11:38 +02:00
Anthony Scemama	e9733253c3	Improved eplf function	2010-10-06 13:27:18 +02:00
Anthony Scemama	0e1c2f74a9	optimizations	2010-10-05 19:07:42 +02:00
Anthony Scemama	e2ba2c91ab	EPLF MCSCF tested => OK !	2010-06-09 15:10:14 +02:00
Anthony Scemama	e0ce68a4b4	Slater rules seem to be OK. testing...	2010-06-04 15:24:54 +02:00
Anthony Scemama	01ef6620cd	EPLF MC OK	2010-05-28 22:08:08 +02:00
Anthony Scemama	0d69dec304	Multideterminant corrected. Bug in MPI?	2010-05-28 18:23:27 +02:00
Anthony Scemama	218e33666a	Test	2010-05-05 13:08:36 +02:00
Anthony Scemama	8c0527d081	cleaner gamma. Need to update doc.	2010-04-29 18:03:04 +02:00
Anthony Scemama	a0eeaf84d3	Improved gamma parameter	2010-04-29 17:15:07 +02:00
Anthony Scemama	cc7163ebd3	Bug in density	2010-04-29 12:59:30 +02:00
Anthony Scemama	07b0dacf6c	EPLF acceleration x2	2009-12-22 00:35:27 +01:00
Anthony Scemama	ec34d430dc	75% acceleration	2009-12-22 00:07:34 +01:00
Anthony Scemama	4a6ce8c3d8	Accelerated gaussian product	2009-12-21 23:39:00 +01:00
Anthony Scemama	895a341298	Repaired MPI and output grids to EZFIO	2009-11-06 00:27:24 +01:00
Anthony Scemama	75ad773cbd	ELF added	2009-10-29 18:57:46 +01:00
Anthony Scemama	3e97da35f5	First working version.	2009-10-12 17:37:07 +02:00
Anthony Scemama	688fe8a722	Preparation for SourceForge	2009-09-29 13:42:56 +02:00