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lammps/src/USER-OPENMP/pair_eam_omp.h
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pair_eam_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(eam/omp,PairEAMOMP)
#else
#ifndef LMP_PAIR_EAM_OMP_H
#define LMP_PAIR_EAM_OMP_H
#include "pair_omp.h"
namespace LAMMPS_NS {
class PairEAMOMP : public PairOMP {
public:
double cutforcesq,cutmax;
// per-atom arrays
double *rho,*fp;
// potentials as array data
int nrho,nr;
int nfrho,nrhor,nz2r;
double **frho,**rhor,**z2r;
int *type2frho,**type2rhor,**type2z2r;
// potentials in spline form used for force computation
double dr,rdr,drho,rdrho;
double ***rhor_spline,***frho_spline,***z2r_spline;
PairEAMOMP(class LAMMPS *);
virtual ~PairEAMOMP();
void compute(int, int);
void settings(int, char **);
virtual void coeff(int, char **);
void init_style();
double init_one(int, int);
double single(int, int, int, int, double, double, double, double &);
int pack_comm(int, int *, double *, int, int *);
void unpack_comm(int, int, double *);
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
double memory_usage();
void swap_eam(double *, double **);
protected:
int nmax; // allocated size of per-atom arrays
// potentials as file data
int *map; // which element each atom type maps to
struct Funcfl {
char *file;
int nrho,nr;
double drho,dr,cut,mass;
double *frho,*rhor,*zr;
};
Funcfl *funcfl;
int nfuncfl;
struct Setfl {
char **elements;
int nelements,nrho,nr;
double drho,dr,cut;
double *mass;
double **frho,**rhor,***z2r;
};
Setfl *setfl;
struct Fs {
char **elements;
int nelements,nrho,nr;
double drho,dr,cut;
double *mass;
double **frho,***rhor,***z2r;
};
Fs *fs;
void allocate();
void array2spline();
void interpolate(int, double, double *, double **);
void grab(FILE *, int, double *);
template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
void eval();
virtual void read_file(char *);
virtual void file2array();
};
}
#endif
#endif
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