2 # KIM-API: An API for interatomic models
3 # Copyright (c) 2013--2022, Regents of the University of Minnesota.
9 # SPDX-License-Identifier: LGPL-2.1-or-later
11 # This library is free software; you can redistribute it and/or
12 # modify it under the terms of the GNU Lesser General Public
13 # License as published by the Free Software Foundation; either
14 # version 2.1 of the License, or (at your option) any later version.
16 # This library is distributed in the hope that it will be useful,
17 # but WITHOUT ANY WARRANTY; without even the implied warranty of
18 # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19 # Lesser General Public License for more details.
21 # You should have received a copy of the GNU Lesser General Public License
22 # along with this library; if not, write to the Free Software Foundation,
23 # Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA
26 This directory (ex_model_driver_P_LJ) contains a shifted Lennard-Jones
27 pair potential Model driver written in Fortran 90.
29 phi(r) = 4 * epsilon * ( (sigma/r)^12 - (sigma/r)^6 ) + shift
31 where shift is computed so that phi(rcut) = 0.0
33 To create a KIM Model from this Model Driver, one parameter file is required.
34 This file must have the following format:
35 Line 1: `SpeciesName' string with element symbol
36 Line 1: `cutoff' value in angstroms
37 Line 2: Lennard-Jones `epsilon' value in eV
38 Line 3: Lennard-Jones `sigma' value in Angstroms