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pair_tersoff.h
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Thu, Jun 20, 10:45

pair_tersoff.h
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/* ----------------------------------------------------------------------
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.
------------------------------------------------------------------------- */
#ifndef PAIR_TERSOFF_H
#define PAIR_TERSOFF_H
#include "pair.h"
namespace LAMMPS_NS {
class PairTersoff : public Pair {
public:
PairTersoff(class LAMMPS *);
virtual ~PairTersoff();
void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
void init_style();
double init_one(int, int);
protected:
struct Param {
double lam1,lam2,lam3;
double c,d,h;
double gamma,powerm;
double powern,beta;
double biga,bigb,bigd,bigr;
double cut,cutsq;
double c1,c2,c3,c4;
int ielement,jelement,kelement;
int powermint;
double Z_i,Z_j;
double ZBLcut,ZBLexpscale;
};
double PI,PI2,PI4;
double cutmax; // max cutoff for all elements
int nelements; // # of unique elements
char **elements; // names of unique elements
int ***elem2param; // mapping from element triplets to parameters
int *map; // mapping from atom types to elements
int nparams; // # of stored parameter sets
int maxparam; // max # of parameter sets
Param *params; // parameter set for an I-J-K interaction
void allocate();
virtual void read_file(char *);
void setup();
virtual void repulsive(Param *, double, double &, int, double &);
double zeta(Param *, double, double, double *, double *);
void force_zeta(Param *, double, double, double &, double &, int, double &);
void attractive(Param *, double, double, double, double *, double *,
double *, double *, double *);
double ters_fc(double, Param *);
double ters_fc_d(double, Param *);
virtual double ters_fa(double, Param *);
virtual double ters_fa_d(double, Param *);
double ters_bij(double, Param *);
double ters_bij_d(double, Param *);
double ters_gijk(double, Param *);
double ters_gijk_d(double, Param *);
void ters_zetaterm_d(double, double *, double, double *, double,
double *, double *, double *, Param *);
void costheta_d(double *, double, double *, double,
double *, double *, double *);
// vector functions, inline for efficiency
inline double vec3_dot(double *x, double *y) {
return x[0]*y[0] + x[1]*y[1] + x[2]*y[2];
}
inline void vec3_add(double *x, double *y, double *z) {
z[0] = x[0]+y[0]; z[1] = x[1]+y[1]; z[2] = x[2]+y[2];
}
inline void vec3_scale(double k, double *x, double *y) {
y[0] = k*x[0]; y[1] = k*x[1]; y[2] = k*x[2];
}
inline void vec3_scaleadd(double k, double *x, double *y, double *z) {
z[0] = k*x[0]+y[0]; z[1] = k*x[1]+y[1]; z[2] = k*x[2]+y[2];
}
};
}
#endif

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