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# Copyright (c) 2013--2015, Regents of the University of Minnesota.
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# Contributors:
#    Ryan S. Elliott
#    Andrew Akerson
#    Ellad B. Tadmor
#    Valeriu Smirichinski
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This directory (MorseEIP_GuthikondaElliott_2009__MD_429561112321_001) contains
a shifted Morse pair potential Model driver written in C.  This driver is based
on the publications: V.S. Guthikonda and R.S. Elliott, Continuum Mechanics and
Thermodynamics (2009) 21:269--295 and (2011) 23:177--183.

phi(r; theta) = A(theta) * ( exp[-2*B(theta)*(r/rHat(theta) - 1)]
                            - 2*exp[-B(theta*(r/rHat(theta) - 1)] )
                + shift

where:
rHat(theta) = r1 + r2 * (exp(r3*(theta - 1.0)) - 1.0)
B(theta) = B1 + B2 * (theta^B3 - 1.0)
A(theta) = A1 + A2 * (theta^A3 - 1.0)

And shift is computed so that phi(rcut) = 0.0

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 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:

* Blank lines and lines beginning with the `#' character are ignored.

* The parameters given on each line of the file are to be space separated.

* Line 0 : N temp
   - N    : integer number of distinct particle speies (max 139)
   - Temp : double temperature parameter (in Kelvin)

* Lines 1,4,7..: species_i species_j cutoff A1 A2 A3
   - species_i : A valid kim-api particle species string
   - species_j : A valid kim-api particle species string
   - cutoff    : double distance value (in Angstroms) for cutoffs{ij}
   - A1        : double energy value (in eV) for A1s{ij}
   - A2        : double energy value (in eV) for A2s{ij}
   - A3        : double unitless value for A3s{ij}

* Lines 2,5,8..: B1, B2, B3
   - B1        : double unitless value for B1s{ij}
   - B2        : double unitless value for B2s{ij}
   - B3        : double unitless value for B3s{ij}

* Lines 3,6,9..: r1, r2, r3
   - r1        : double distance value (in Angstroms) for r1s{ij}
   - r2        : double distance value (in Angstroms) for r2s{ij}
   - r3        : double unitless value for r3s{ij}

The parameter file must contain ALL parameter sets for each unique (unordered)
combination of the interacting species. If any repeated interactions are
specified, only the last set of provided parameters will be used.  The model
driver sets the kim-api `cutoff' argument to max_{ij}(cutoff_{ij}).


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

MorseEIP_GuthikondaElliott_2009.c
    C file that contains the implementation of the Morse potential Model Driver

MorseEIP_GuthikondaElliott_2009.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.