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# Contributors:
#    Ryan S. Elliott
#    Ellad B. Tadmor
#    Valeriu Smirichinski
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This directory (Pair_Morse_Smoothed__MD_093895395358_001) 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 and g0--g2 are constants.

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:
   Line 1: `cutoff' value in Angstroms
   Line 2: `transition' value as pure number >0.0 and <=1.0 
   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_Smoothed.c
    C file that contains the implementation of the Morse potential Model Driver

Pair_Morse_Smoothed.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.