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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.
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(ilp/graphene/hbn,PairILPGrapheneHBN)
#else
#ifndef LMP_PAIR_ILP_GRAPHENE_HBN_H
#define LMP_PAIR_ILP_GRAPHENE_HBN_H
#include "pair.h"
namespace LAMMPS_NS {
class PairILPGrapheneHBN : public Pair {
public:
PairILPGrapheneHBN(class LAMMPS *);
virtual ~PairILPGrapheneHBN();
virtual void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
double init_one(int, int);
void init_style();
void ILP_neigh();
void calc_normal();
void calc_FRep(int, int);
void calc_FvdW(int, int);
double single(int, int, int, int, double, double, double, double &);
protected:
int me;
int maxlocal; // size of numneigh, firstneigh arrays
int pgsize; // size of neighbor page
int oneatom; // max # of neighbors for one atom
MyPage<int> *ipage; // neighbor list pages
int *ILP_numneigh; // # of pair neighbors for each atom
int **ILP_firstneigh; // ptr to 1st neighbor of each atom
int tap_flag; // flag to turn on/off taper function
struct Param {
double z0,alpha,epsilon,C,delta,d,sR,reff,C6,S;
double delta2inv,seff,lambda,rcut;
int ielement,jelement;
};
Param *params; // parameter set for I-J interactions
char **elements; // names of unique elements
int **elem2param; // mapping from element pairs to parameters
int *map; // mapping from atom types to elements
int nelements; // # of unique elements
int nparams; // # of stored parameter sets
int maxparam; // max # of parameter sets
int nmax; // max # of atoms
double cut_global;
double cut_normal;
double **cut;
double **cutILPsq; // mapping the cutoff from element pairs to parameters
double **offset;
double **normal;
double ***dnormdri;
double ****dnormal;
void read_file( char * );
void allocate();
/* ----Calculate the long-range cutoff term */
inline double calc_Tap(double r_ij, double Rcut) {
double Tap,r;
double Tap_coeff[8] = {1.0,0.0,0.0,0.0,-35.0,84.0,-70.0,20.0};
r = r_ij/Rcut;
if(r >= 1.0) {Tap = 0.0;}
else {
Tap = Tap_coeff[7] * r + Tap_coeff[6];
Tap = Tap * r + Tap_coeff[5];
Tap = Tap * r + Tap_coeff[4];
Tap = Tap * r + Tap_coeff[3];
Tap = Tap * r + Tap_coeff[2];
Tap = Tap * r + Tap_coeff[1];
Tap = Tap * r + Tap_coeff[0];
}
return(Tap);
}
/* ----Calculate the derivatives of long-range cutoff term */
inline double calc_dTap(double r_ij, double Rcut) {
double dTap,r;
double Tap_coeff[8] = {1.0,0.0,0.0,0.0,-35.0,84.0,-70.0,20.0};
r = r_ij/Rcut;
if(r >= 1.0) {dTap = 0.0;}
else {
dTap = 7.0*Tap_coeff[7] * r + 6.0*Tap_coeff[6];
dTap = dTap * r + 5.0*Tap_coeff[5];
dTap = dTap * r + 4.0*Tap_coeff[4];
dTap = dTap * r + 3.0*Tap_coeff[3];
dTap = dTap * r + 2.0*Tap_coeff[2];
dTap = dTap * r + Tap_coeff[1];
dTap = dTap/Rcut;
}
return(dTap);
}
};
}
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Incorrect args for pair coefficients
Self-explanatory. Check the input script or data file.
E: All pair coeffs are not set
All pair coefficients must be set in the data file or by the
pair_coeff command before running a simulation.
*/