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pair_tersoff_zbl_cuda.h
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Sat, Oct 5, 06:22
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Mon, Oct 7, 06:22 (1 d, 22 h)
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rLAMMPS lammps
pair_tersoff_zbl_cuda.h
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
Original Version:
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
See the README file in the top-level LAMMPS directory.
-----------------------------------------------------------------------
USER-CUDA Package and associated modifications:
https://sourceforge.net/projects/lammpscuda/
Christian Trott, christian.trott@tu-ilmenau.de
Lars Winterfeld, lars.winterfeld@tu-ilmenau.de
Theoretical Physics II, University of Technology Ilmenau, Germany
See the README file in the USER-CUDA directory.
This software is distributed under the GNU General Public License.
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle
(
tersoff
/
zbl
/
cuda
,
PairTersoffZBLCuda
)
#else
#ifndef PAIR_TERSOFF_ZBL_CUDA_H
#define PAIR_TERSOFF_ZBL_CUDA_H
#include "pair_tersoff_cuda.h"
namespace
LAMMPS_NS
{
class
PairTersoffZBLCuda
:
public
PairTersoffCuda
{
public:
PairTersoffZBLCuda
(
class
LAMMPS
*
);
private:
double
global_a_0
;
// Bohr radius for Coulomb repulsion
double
global_epsilon_0
;
// permittivity of vacuum for Coulomb repulsion
double
global_e
;
// proton charge (negative of electron charge)
void
read_file
(
char
*
);
void
coeff
(
int
narg
,
char
**
arg
);
};
}
#endif
#endif
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