kim-api  2.3.1-git+v2.3.0-git-2-g378406f9.GNU.GNU.
An Application Programming Interface (API) for the Knowledgebase of Interatomic Models (KIM).
README
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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 
27 This directory contains a model consisting of the superposition of two shifted
28 Morse pair potentials with different cutoffs.
29 
30  phi_i(r) = epsilon_i * ( - exp[ -2*C_i*(r - Rzero_i) ]
31  + 2*exp[ -C_i*(r - Rzero_i) ] )
32  + shift_i,
33 
34 for i=1,2 and where shift_i is computed so that phi_i(rcut_i) = 0.0. The model
35 uses two neighbor lists with different cutoffs and does not request neighbors
36 of non-contributing particles.