# # 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: # # # CDDL HEADER END # # # Copyright (c) 2012, Mark R. Gilbert, CCFE Fusion Association. All rights reserved. # # Contributors: # Mark R. Gilbert # # # # This directory contains an EAM-like Model driver written in Fortran 90. See Reference: Chiesa et al., J. Phys.: Condens. Matter 23 (2011) 206001 For details of functional forms The 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 follwing format: Line 1: chemical symbol of the relevant species, e.g. Fe Line 2: cutoff value in angstroms Line 3: number of pair potential knot point, number of rho density knot points, logical flag to determine whether the lambda pre-factor for knot functions is constant or varying with knot point Line 4: dummy integer, sqrt(rho) pre-factor for embedding function, dummy logicaal Line 5: dummy integer, pre-factor for magnetic part of embedding function (zero for non-magnetic cases), dummy logical Line 6+: line per density knot point: dummy integer, i'th knot coefficient, dummy logical, i'th knot point, dummy logical Line per pair potential knot point - same format as density knot points If single lambda, then global lambda for density knot points followed by global lambda for pair-part knot points ELSE: line per density knot point: idummy, lambda i phi, ldummy then line per pair knot point: same format. last line - text descriptor for potential.