pair_tersoff_zbl_omp.h
8366490d0138lammps-icms

pair_tersoff_zbl_omp.h
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			/* -- c++ -- ----------------------------------------------------------
			LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
			http://lammps.sandia.gov, Sandia National Laboratories
			Steve Plimpton, sjplimp@sandia.gov

			Copyright (2003) Sandia Corporation. Under the terms of Contract
			DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
			certain rights in this software. This software is distributed under
			the GNU General Public License.

			See the README file in the top-level LAMMPS directory.
			------------------------------------------------------------------------- */

			#ifdef PAIR_CLASS

			PairStyle(tersoff/zbl/omp,PairTersoffZBLOMP)

			#else

			#ifndef LMP_PAIR_TERSOFF_ZBL_OMP_H
			#define LMP_PAIR_TERSOFF_ZBL_OMP_H

			#include "pair_tersoff_omp.h"

			namespace LAMMPS_NS {

			class PairTersoffZBLOMP : public PairTersoffOMP {
			public:
			PairTersoffZBLOMP(class LAMMPS *);
			~PairTersoffZBLOMP() {}

			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 repulsive(Param *, double, double &, int, double &);

			double ters_fa(double, Param *);
			double ters_fa_d(double, Param *);

			double F_fermi(double, Param *);
			double F_fermi_d(double, Param *);
			};

			}

			#endif
			#endif