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Author	SHA1	Message	Date
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	f19db06333	Bug in interface	2010-05-27 18:11:19 +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	4b123d410f	MCSCF density	2010-04-28 16:07:18 +02:00
Anthony Scemama	2f01a127e7	Add stand-alone to_ezfio.exe	2010-02-25 15:27:39 +01:00
Anthony Scemama	32c57a20d5	Bug	2010-02-25 15:18:15 +01:00
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	d105bd8b6e	Added Fortran to_cube	2009-12-10 00:58:43 +01:00
Anthony Scemama	b0556c4f98	Introduced templates	2009-12-09 23:28:19 +01:00
Anthony Scemama	f0689c031a	Merge branch 'master' of ssh://scemama@eplf.git.sourceforge.net/gitroot/eplf/eplf	2009-12-09 09:49:30 +01:00
Anthony Scemama	8fb2d38a3a	Created to_cube program. Not working.	2009-12-09 09:48:50 +01:00
Anthony Scemama	fab6ef7e30	Added to_cube.py	2009-12-04 16:14:23 +01:00
Anthony Scemama	38ade7947e	Bug in to_ezfio	2009-12-04 11:17:44 +01:00
Anthony Scemama	e662517974	Bug in to_ezfio.py	2009-12-04 11:14:58 +01:00
Anthony Scemama	3a98a6f9de	Added -DMPI to irpf90	2009-12-04 10:45:39 +01:00
Anthony Scemama	7dc90e40fc	Removed make.config	2009-12-04 10:43:30 +01:00
Anthony Scemama	6d29b1d8c9	Improved Makefile and configure	2009-12-04 10:42:19 +01:00
Anthony Scemama	895a341298	Repaired MPI and output grids to EZFIO	2009-11-06 00:27:24 +01:00
Anthony Scemama	6fcf244b85	Lpalacian of density	2009-10-30 10:44:03 +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
Anthony Scemama	576063dab3	qcio file as an argument	2009-09-11 17:35:23 +02:00
Anthony Scemama	70c3eba68c	Added eplf_input	2009-06-19 11:38:34 +02:00
Anthony Scemama	1f98448f75	added eplf_input.py	2009-06-19 11:38:23 +02:00
Anthony Scemama	be4107e031	eplf rpm	2009-06-19 11:36:01 +02:00
Anthony Scemama	da570c030f	Acceleration	2009-06-15 11:33:16 +02:00
Anthony Scemama	dc47a48108	Added types.h	2009-06-10 00:41:32 +02:00
Anthony Scemama	a7867c90d9	Removed files	2009-06-02 12:45:06 +02:00
Anthony Scemama	5090be993a	Added RPM	2009-06-02 12:44:41 +02:00
Anthony Scemama	7a644b4b42	Changed Makefile for distribution	2009-06-02 12:43:35 +02:00
Anthony Scemama	5de7b72028	Added recursive fortran func	2009-05-20 17:57:35 +02:00
Anthony Scemama	5069a720a0	Reduce memory and correct bug with qcio	2009-05-18 15:00:54 +02:00
Anthony Scemama	03565ea88b	Small acceleration	2009-05-15 17:43:02 +02:00
Anthony Scemama	79949f7bca	Using MO basis => fast!!!	2009-05-15 17:18:39 +02:00
Anthony Scemama	b61b8e51e3	Parallel and OK.	2009-05-15 01:01:27 +02:00
Anthony Scemama	2a64971195	d_up_up is negative for open shell => bug	2009-05-14 17:48:27 +02:00
Anthony Scemama	1284eab958	Numeric integrals for test. Analytic integrals OK	2009-05-14 15:25:18 +02:00
Anthony Scemama	af8b3d3dfc	Seems OK	2009-05-14 00:45:29 +02:00
Anthony Scemama	dd5ad983c0	Provide overlap matrix	2009-05-12 00:02:55 +02:00
Anthony Scemama	44b010d794	Integral over contracted basis functions OK.	2009-05-11 23:43:45 +02:00
Anthony Scemama	432cbe0736	Obara Saika for primitive overlap integral	2009-05-11 22:17:21 +02:00