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pair_tersoff_table.h
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Wed, Jul 24, 11:52

pair_tersoff_table.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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Luca Ferraro (CASPUR)
email: luca.ferraro@caspur.it
Tersoff Potential
References:
1) Tersoff, Phys. Rev. B 39, 5566 (1988)
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(tersoff/table,PairTersoffTable)
#else
#ifndef LMP_PAIR_Tersoff_H
#define LMP_PAIR_Tersoff_H
#include "pair.h"
namespace LAMMPS_NS {
class PairTersoffTable : public Pair {
public:
PairTersoffTable(class LAMMPS *);
virtual ~PairTersoffTable();
virtual void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
double init_one(int, int);
void init_style();
protected:
struct Param {
double lam1,lam2,lam3;
double c,d,h;
double gamma,powerm;
double powern,beta;
double biga,bigb,cutoffR, cutoffS;
double cut,cutsq;
int ielement,jelement,kelement;
int powermint;
};
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();
void read_file(char *);
void setup();
// max number of interaction per atom for environment potential
static const int leadingDimensionInteractionList = 64;
// pre-loop coordination functions
double **preGtetaFunction, **preGtetaFunctionDerived;
double *preCutoffFunction, *preCutoffFunctionDerived;
void allocatePreLoops(void);
void deallocatePreLoops(void);
// grids
static const double GRIDSTART = 0.1;
static const int GRIDDENSITY_FCUTOFF = 5000;
static const int GRIDDENSITY_EXP = 12000;
static const int GRIDDENSITY_GTETA = 12000;
static const int GRIDDENSITY_BIJ = 7500;
double minArgumentExponential;
double *exponential, ***cutoffFunction, ***cutoffFunctionDerived;
double **gtetaFunction, **gtetaFunctionDerived, **betaZetaPower, **betaZetaPowerDerived;
void allocateGrids(void);
void deallocateGrids(void);
};
}
#endif
#endif

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