53 Commits

Author	SHA1	Message	Date
Anthony Scemama	b43bc90498	Optimizations	2012-06-01 00:19:08 +02:00
Anthony Scemama	40ad59efa8	Optimized eplf integrals	2012-05-31 23:50:48 +02:00
Anthony Scemama	8a1c7a03a8	Bugs	2012-05-31 22:43:06 +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	57f3d60e52	Bug	2011-05-28 10:56:18 +02:00
Anthony Scemama	4c4564d050	Accelerations	2011-05-25 11:52:10 +02:00
Anthony Scemama	f37354d98c	Acceleration with a large number of dets	2011-05-25 09:47:00 +02:00
Anthony Scemama	2b22d66cef	Bug	2011-03-30 19:40:29 +02:00
Anthony Scemama	f6ad2c1a29	Bug	2011-03-23 16:25:48 +01:00
Anthony Scemama	d4607cc3f9	Checkpoint of density matrices	2011-03-23 15:49:40 +01:00
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	2df6bebcf8	Improvements	2010-12-03 16:06:01 +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	35b8342b3e	Added aim executable	2010-06-30 00:03:01 +02:00
Anthony Scemama	94ac846d36	Display position of attractors	2010-06-25 09:58:53 +02:00
Anthony Scemama	3ef75ef8b8	Improved topological partition. Added eplf and density partition	2010-06-24 10:40:51 +02:00
Anthony Scemama	b5ed1429af	Topological partition almost works	2010-06-23 18:29:18 +02:00
Anthony Scemama	472865bb69	Started to work on grid partitioning	2010-06-23 15:57:49 +02:00
Anthony Scemama	5444388a05	Bug natural orbitals GAMESS	2010-06-11 13:17:33 +02:00
Anthony Scemama	70da3da1cc	Bug in density	2010-06-10 16:53:46 +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	4b123d410f	MCSCF density	2010-04-28 16:07:18 +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	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	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