pair_tersoff_table_omp.h
1ba7f726cce2lammps-icms

pair_tersoff_table_omp.h
View Options

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

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

			/* ----------------------------------------------------------------------
			Contributing author: Axel Kohlmeyer (Temple U)
			------------------------------------------------------------------------- */

			#ifdef PAIR_CLASS

			PairStyle(tersoff/table/omp,PairTersoffTableOMP)

			#else

			#ifndef LMP_PAIR_TERSOFF_TABLE_OMP_H
			#define LMP_PAIR_TERSOFF_TABLE_OMP_H

			#include "pair_tersoff_table.h"
			#include "thr_omp.h"

			namespace LAMMPS_NS {

			class PairTersoffTableOMP : public PairTersoffTable, public ThrOMP {

			public:
			PairTersoffTableOMP(class LAMMPS *);
			virtual ~PairTersoffTableOMP();

			virtual void compute(int, int);
			virtual double memory_usage();

			protected:

			double *thrGtetaFunction, *thrGtetaFunctionDerived;
			double thrCutoffFunction, thrCutoffFunctionDerived;

			void allocatePreLoops(void);
			void deallocatePreLoops(void);

			private:
			template <int EVFLAG, int VFLAG_ATOM>
			void eval(int ifrom, int ito, ThrData * const thr);
			};

			}

			#endif
			#endif