# # 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--2015, Regents of the University of Minnesota. # All rights reserved. # # Contributors: # Ryan S. Elliott # Ellad B. Tadmor # Valeriu Smirichinski # Hao Xu This directory (Pair_Morse_Sigmoid__MD_199191711608_000) contains a Morse pair potential Model driver written in C. phi(r) = epsilon * ( - exp[ -2*C*(r - Rzero) ] + 2*exp[ -C*(r - Rzero) ] ) * S(r, logisticWidth, logisticR0) where S(r, logisticWidth, logisticR0) is the logistic function. S(r, logisticWidth, logisticR0) = 1/(1 + exp( -logisticWidth*[r - logisticR0])) The choice of logisticR0 = cutoff + 7/logisticWidth is designed so that S(cutoff) ~ 0.001. This model driver complies with the KIM API interface standard, using any NBC and iterator or locator mode, publishes its parameters, and supports optional computation of `energy', `forces', `particleEnergy', `process_dEdr', and `process_dE2dr2'. Its initialization routine takes a KIM API object pointer, a pointer to a two-dimensional character array (each row of which contains the full path to a parameter file) of the form a[b][c], a pointer to the value of c, and a pointer to the value of b. This Model Driver expects that only b=1 and that the associated parameter file contains the cutoff and Morse parameters which define a KIM Model based on this KIM Model Driver. To create a KIM Model from this Model Driver, a parameter file is required. This file must have the following format: Line 1: `cutoff' value in Angstroms Line 2: `logisticWidth' value as pure number > 0.0 Line 3: Morse `epsilon' value in eV Line 4: Morse `C' value in 1/Angstroms Line 5: Morse `Rzero' value in Angstroms Any additional lines will be silently ignored. The following files are in this directory (before any compilation is performed): LICENSE.CDDL The Common Development and Distribution License (CDDL) Version 1.0 file Makefile makefile to compile and build executables with GNU or Intel compilers README This file Pair_Morse_Sigmoid.c C file that contains the implementation of the Morse potential Model Driver Pair_Morse_Sigmoid.kim.tpl Template KIM descriptor file containing all variables and methods that are exposed by the driver through the KIM API interface. This file will be used (by the make system) to generate a KIM descriptor file for each KIM Model based on this Model Driver.