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Tersoff potential for KIM
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helpers
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CMakeLists.txt
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README
TODO
kimspec.edn
model_driver_Tersoff.cpp
ndarray.hpp
pair_tersoff.cpp
pair_tersoff.hpp

README

This model driver is based on the LAMMPS implementation of the Tersoff
potential.  LAMMPS is available at http://lammps.sandia.gov/.

A model has to provide two parameter files. The first one is a
settings file that must just list all used particle types as
space-separated chemical symbols on the first line. The second file is
a LAMMPS-compatible parameter file. For information about this
parameter file and the form of the potential see
http://lammps.sandia.gov/doc/pair_tersoff.html for now.

The core part of energy/force calculation is adapted from code in
LAMMPS.  LAMMPS is licensed under GPLv2, which then also applies to
the whole model driver.  See the LICENSE file for details.

The directory "helpers" contains a python script to convert different
variants of Tersoff-type potentials to the input file format expected
by this model driver (and LAMMPS).  There are also some example input
files for the script.

Author: Tobias Brink <brink@mm.tu-darmstadt.de>

Thanks to Mingjian Wen for adding process_dEdr support.
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