# # CDDL HEADER START # # The contents of this file are subject to the terms of the Common Development # and Distribution License Version 1.0 (the "License"). # # You can obtain a copy of the license at # http://www.opensource.org/licenses/CDDL-1.0. See the License for the # specific language governing permissions and limitations under the License. # # When distributing Covered Code, include this CDDL HEADER in each file and # include the License file in a prominent location with the name LICENSE.CDDL. # If applicable, add the following below this CDDL HEADER, with the fields # enclosed by brackets "[]" replaced with your own identifying information: # # Portions Copyright (c) [yyyy] [name of copyright owner]. All rights reserved. # # CDDL HEADER END # # # Copyright (c) 2013--2014, Regents of the University of Minnesota. # All rights reserved. # # Contributors: # Ryan S. Elliott # Ellad B. Tadmor # Valeriu Smirichinski # This directory contains a smoothed Morse pair potential Model driver written in C. phi(r) = epsilon * ( - exp[ -2*C*(r - Rzero) ] + 2*exp[ -C*(r - Rzero) ] ) + g(r) where g(r) is computed so that phi(r) is C^2 continuous and its value and first and second derivatives are zero at rcut. g(r) is of the form g(r) = 0 if r < r* or r > cutoff [(r - r*)^3] otherwise *[g0 + g1*(r - cutoff) + 0.5*g2*(r - cutoff)^2] where r* = (transition*cutoff), and transition, g0, g1, and g2 are constants. This model driver publishes its parameters, and supports optional computation of `energy', `forces', `particleEnergy', `process_dEdr', and `process_dE2dr2'. To create a KIM Model from this Model Driver, a parameter file is required. This file must have the following format: Line 1: Species string Line 2: `cutoff' value in Angstroms Line 3: `transition' value as pure number >0.0 and <=1.0 Line 4: Morse `epsilon' value in eV Line 5: Morse `C' value in 1/Angstroms Line 6: Morse `Rzero' value in Angstroms Any additional lines will be silently ignored.