kim-api 2.3.0+AppleClang.AppleClang.GNU
An Application Programming Interface (API) for the Knowledgebase of Interatomic Models (KIM).
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1#
2# KIM-API: An API for interatomic models
3# Copyright (c) 2013--2022, Regents of the University of Minnesota.
4# All rights reserved.
5#
6# Contributors:
7# Ryan S. Elliott
8#
9# SPDX-License-Identifier: LGPL-2.1-or-later
10#
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.
15#
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.
20#
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
24#
25
26
27This directory (ex_model_driver_P_Morse) contains a shifted Morse pair potential
28Model driver written in C.
29
30 phi(r) = epsilon * ( - exp[ -2*C*(r - Rzero) ] + 2*exp[ -C*(r - Rzero) ] )
31 + shift
32
33where shift is computed so that phi(rcut) = 0.0
34
35To create a KIM Model from this Model Driver, one parameter file is required.
36This file must have the following format:
37 Line 1: `SpeciesName' string with element symbol
38 Line 2: `cutoff' value in angstroms
39 Line 3: Morse `epsilon' value in eV
40 Line 4: Morse `C' value in 1/Angstroms
41 Line 5: Morse `Rzero' value in Angstroms
42Any additional lines will be silently ignored.