Examples of cluster_build input files.


What's this?
============

This directory contains two examples of input files for
generating a cluster-expansion. The PES routines used here
are just simple functions which create a PES from a set of
coupled harmonic potentials with some random frequencies
and couplings. The routines can be used with an arbitrary
number of DOF. There are two versions of the routine,
one writen in Python ('pesNd.py') and one written in
Fortran90 ('pesNd.f90'). This is to demonstrate different
approches on how to include user provided code through the
'user-source' keyword in the RUN-SECTION.

The Python version is used in 'example_build1.inp' while the
Fortran version is used in 'example_build2.inp'.

Also, in 'example_build1.inp' a reaction-path cluster expansion
is generated, while in 'example_build2.inp' the classical n-mode
representation is built.


Prerequisite
============

'example_build1.inp' should run out of the box.

For 'example_build2.inp' one needs the f2py Fortran
to Python interface generator. f2py is part of the
scipy package. http://www.scipy.org/



Usage
=====

example_build1.inp:

Just run
 clusterbuild -mnd example_build1.inp


example_build2.inp:

First, the fortran routine in the file pesNd.f90
Needs to be compiled into a shared object. Edit
the Makefile if required, then

 make all

This creates a library 'pot.so' from the source
file.

 clusterbuild -mnd example_build2.inp

This starts building the clusters.

