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Computes the Electron Pair Localization Function
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Anthony Scemama f37354d98c Acceleration with a large number of dets
2011-05-25 09:47:00 +02:00
bin Acceleration of multi-det 2011-02-11 09:11:15 +01:00
doc Improvements 2010-12-03 16:06:01 +01:00
rpm added eplf_input.py 2009-06-19 11:38:23 +02:00
scripts Reduce number of dets 2010-12-17 12:04:50 +01:00
src Acceleration with a large number of dets 2011-05-25 09:47:00 +02:00
test Accelerated gaussian product 2009-12-21 23:39:00 +01:00
configure One-electron density matrix OK + Bug corrected for phase factors 2011-03-23 13:46:05 +01:00
configure.ac One-electron density matrix OK + Bug corrected for phase factors 2011-03-23 13:46:05 +01:00
eplf.config Bug 2011-03-23 16:25:48 +01:00
EZFIO.tar.gz One-electron density matrix OK + Bug corrected for phase factors 2011-03-23 13:46:05 +01:00
LICENSE Preparation for SourceForge 2009-09-29 13:42:56 +02:00
make.config.in Improved Makefile and configure 2009-12-04 10:42:19 +01:00
Makefile Cleaned configure script 2010-10-08 12:36:02 +02:00
README ELF added 2009-10-29 18:57:46 +01:00
version One-electron density matrix OK + Bug corrected for phase factors 2011-03-23 13:46:05 +01:00

README 

+==============================================================================+
|                                  EPLF                                        |
+==============================================================================+

Dependencies:
-------------

- EZFIO library : http://ezfio.sourceforge.net
- IRPF90 : http://irpf90.sourceforge.net
- Python > 2.3
- Any Fortran 90 compiler (gfortran, for example)

Installing EPLF:
------------------

- As the super-user, run
./eplf.install


Using EPLF:
-------------

 With Gaussian:
 --------------

 1 - Add the following keywords to your Gaussian input:
 # GFPRINT pop=Full 6d 10f
 
 2 - Run Gaussian. You obtain an output file (x.out)

 3 - Run the eplf_input.py script:
 eplf_input.py x.out

 4 - You now have a QCIO directory which contains the wave function data.

 5 - Run eplf to get a cube file



Web Site:
http://eplf.sourceforge.net

Author:
Anthony Scemama, LCPQ-IRSAMC, CNRS-Universite Paul Sabatier
scemama@irsamc.ups-tlse.fr
http://sourceforge.net/userapps/mediawiki/scemama