# # 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 (model_driver_PF_cubic_splines) contains a EAM-like Model driver written in Fortran 90. See Reference: Dudarev and Derlet., J. Phys.: Condens. Matter 17 (2005) 7097 or. Mendelev et al. Phil. Mag. 83 (2003) 3977 For details of functional forms It 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 initializaton routine takes a KIM API object pointer and a pointer to a string that contains the cutoff and Lennard-Jones 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 follwing format: Line 1: `cutoff' value in angstroms Line 2: atomic number for biersack-ziegler short-range coloumb screening function Line 3: cutoff for coloumb function, cutoff for interpolating function (between coloumb and outer main potential), logical flag to define whether interpolating function is a linear polynomial (true) or not (false) number of interpolating coefficients, rho**2 pre-factor for certain potentials (e.g. Fe, Mendelev) - can be zero Line 4: number of density knot points, number of pair-potential knot points Line 5: integer dummy, sqrt(rho) prefactor of embedding function ("A"), dummy logical Line 6: integer dummy, embedding function magnetic term prefactor - zero for non-magnetic potentials ("B"), dummy logical Line 7onwards: lines per density knot function and then lines per pair-part knot function integer dummy, knot coefficient, dummy logical, knot point Next lines: line per interpolating coefficient - coefficient on each line Last line : text descriptor for potential. The following files are in this directory: 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 model_driver_PF_cubic_splines.F03 Fortran 03 file that contains the implementation of the cubic splines potential Model Driver model_driver_PF_cubic_splines.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.