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# Contributors:
#    Ellad B. Tadmor
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# Release: This file is part of the kim-api-v1.6.3 package.
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This directory (vc_config_ener_forces) contains a Verification Check that
computes the energy and forces for a read-in isolated uster and compares them
with the expected results in the input file.

Calling format:

   ./vc_config_ener_forces

and enter model name and then data file (see format below).

Notes:

1. It generates its own KIM descriptor file in a string and uses
   kim_api_string_init to set up the KIM object.

2. It figures out which species a Model supports using
   KIM_API_get_model_partcl_typs.

3. The code supports the following NBCs:

        NEIGH_RVEC_H
        NEIGH_PURE_H
        NEIGH_RVEC_F
        NEIGH_PURE_F
        MI_OPBC_H
        MI_OPBC_F
        CLUSTER

   The code runs in sequence over all NBCs supported by the Model (from the
   above list).

4. The configuration is read in the following format:

STRUCTURE OF ATOMIC CONFIGURATION FILE

The file containing the particle configuration, energy and forces must have the
following format:

N                                   Number of particles

spec1  x-coor1  y-coor1  z-coor1    Space delimited species and positions (three
  .        .        .        .      coordinates per line) where "spec" is an
  .        .        .        .      element name (e.g. "Al", "Ar", etc.).
  .        .        .        .
specN  x-coorN  y-coorN  z-coorN

Energy                              Total energy of the configuration

x-force1  y-force1  z-force1        Components of the force vector acting
    .        .        .             on each particle
    .        .        .
    .        .        .
x-forceN  y-forceN  z-forceN

Data is read in in free format.

The following files are in the directory (before any compilation is performed):

LICENSE.CDDL
     The Common Development and Distribution License (CDDL) Version 1.0 file

Makefile
     Makefile to build executables with GNU or Intel compilers.

README
     This file.

vc_config_ener_forces.F03
     Fortran 2003 program that implements the Verification Check.
