kim-api 2.3.0+AppleClang.AppleClang.GNU
An Application Programming Interface (API) for the Knowledgebase of Interatomic Models (KIM).
Loading...
Searching...
No Matches
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
27This directory contains a model consisting of the superposition of two shifted
28Morse 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
34for i=1,2 and where shift_i is computed so that phi_i(rcut_i) = 0.0. The model
35uses two neighbor lists with different cutoffs and does not request neighbors
36of non-contributing particles.