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 |
|
|
|
688fe8a722
|
Preparation for SourceForge
|
2009-09-29 13:42:56 +02:00 |
|
|
|
576063dab3
|
qcio file as an argument
|
2009-09-11 17:35:23 +02:00 |
|
|
|
70c3eba68c
|
Added eplf_input
|
2009-06-19 11:38:34 +02:00 |
|
|
|
1f98448f75
|
added eplf_input.py
|
2009-06-19 11:38:23 +02:00 |
|
|
|
be4107e031
|
eplf rpm
|
2009-06-19 11:36:01 +02:00 |
|
|
|
da570c030f
|
Acceleration
|
2009-06-15 11:33:16 +02:00 |
|
|
|
dc47a48108
|
Added types.h
|
2009-06-10 00:41:32 +02:00 |
|
|
|
a7867c90d9
|
Removed files
|
2009-06-02 12:45:06 +02:00 |
|
|
|
5090be993a
|
Added RPM
|
2009-06-02 12:44:41 +02:00 |
|
|
|
7a644b4b42
|
Changed Makefile for distribution
|
2009-06-02 12:43:35 +02:00 |
|
|
|
5de7b72028
|
Added recursive fortran func
|
2009-05-20 17:57:35 +02:00 |
|
|
|
5069a720a0
|
Reduce memory and correct bug with qcio
|
2009-05-18 15:00:54 +02:00 |
|
|
|
03565ea88b
|
Small acceleration
|
2009-05-15 17:43:02 +02:00 |
|
|
|
79949f7bca
|
Using MO basis => fast!!!
|
2009-05-15 17:18:39 +02:00 |
|
|
|
b61b8e51e3
|
Parallel and OK.
|
2009-05-15 01:01:27 +02:00 |
|
|
|
2a64971195
|
d_up_up is negative for open shell => bug
|
2009-05-14 17:48:27 +02:00 |
|
|
|
1284eab958
|
Numeric integrals for test. Analytic integrals OK
|
2009-05-14 15:25:18 +02:00 |
|
|
|
af8b3d3dfc
|
Seems OK
|
2009-05-14 00:45:29 +02:00 |
|
|
|
dd5ad983c0
|
Provide overlap matrix
|
2009-05-12 00:02:55 +02:00 |
|
|
|
44b010d794
|
Integral over contracted basis functions OK.
|
2009-05-11 23:43:45 +02:00 |
|
|
|
432cbe0736
|
Obara Saika for primitive overlap integral
|
2009-05-11 22:17:21 +02:00 |
|
