kim-api  2.3.0+v2.3.0.GNU.GNU.
An Application Programming Interface (API) for the Knowledgebase of Interatomic Models (KIM).
README
Go to the documentation of this file.
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 
27 This directory (ex_model_Ar_P_Morse_07C_w_Extensions) contains a shifted Morse
28 pair potential Model written in C.
29 
30  phi(r) = epsilon * ( - exp[ -2*C*(r - Rzero) ] + 2*exp[ -C*(r - Rzero) ] )
31  + shift
32 
33 where shift is computed so that phi(rcut) = 0.0