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lammps/src/USER-MISC/pair_edip.h
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pair_edip.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(edip,PairEDIP)
#else
#ifndef LMP_PAIR_EDIP_H
#define LMP_PAIR_EDIP_H
#include "pair.h"
namespace LAMMPS_NS {
class PairEDIP : public Pair {
public:
PairEDIP(class LAMMPS *);
virtual ~PairEDIP();
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 A, B;
double cutoffA, cutoffC, cutsq;
double alpha, beta;
double eta, gamm, lambda, mu, rho, sigma, Q0;
double u1, u2, u3, u4;
int ielement,jelement,kelement;
};
double *preInvR_ij;
double *preExp3B_ij;
double *preExp3BDerived_ij;
double *preExp2B_ij;
double *preExp2BDerived_ij;
double *prePow2B_ij;
double *preForceCoord;
// grids
static const int GRIDDENSITY = 8000;
static const double GRIDSTART = 0.1;
double *cutoffFunction;
double *cutoffFunctionDerived;
double *pow2B;
double *exp2B;
double *exp3B;
double *qFunctionGrid;
double *expMinusBetaZeta_iZeta_iGrid;
double *tauFunctionGrid;
double *tauFunctionDerivedGrid;
// this should be removed for multi species parametrizations
// since these parameters should be addressed through indexes
// see also the PairEDIP::setup()
double A;
double B;
double rho;
double cutoffA;
double cutoffC;
double sigma;
double lambda;
double gamm;
double eta;
double Q0;
double mu;
double beta;
double alpha;
double u1;
double u2;
double u3;
double u4;
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
// max number of interaction per atom for f(Z) environment potential
static const int leadDimInteractionList = 64;
void allocate();
void allocatePreLoops(void);
void deallocatePreLoops(void);
void allocateGrids(void);
void deallocateGrids(void);
void initGrids(void);
void read_file(char *);
void setup();
};
}
#endif
#endif
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