142 lines
4.2 KiB
C++
142 lines
4.2 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef PAIR_CLASS
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PairStyle(ilp/graphene/hbn,PairILPGrapheneHBN)
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#else
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#ifndef LMP_PAIR_ILP_GRAPHENE_HBN_H
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#define LMP_PAIR_ILP_GRAPHENE_HBN_H
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#include "pair.h"
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namespace LAMMPS_NS {
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class PairILPGrapheneHBN : public Pair {
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public:
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PairILPGrapheneHBN(class LAMMPS *);
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virtual ~PairILPGrapheneHBN();
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virtual void compute(int, int);
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void settings(int, char **);
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void coeff(int, char **);
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double init_one(int, int);
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void init_style();
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void calc_normal();
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int pack_forward_comm(int, int *, double *, int, int *);
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void unpack_forward_comm(int, int, double *);
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double single(int, int, int, int, double, double, double, double &);
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protected:
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int me;
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int maxlocal; // size of numneigh, firstneigh arrays
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int pgsize; // size of neighbor page
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int oneatom; // max # of neighbors for one atom
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MyPage<int> *ipage; // neighbor list pages
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int *ILP_numneigh; // # of pair neighbors for each atom
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int **ILP_firstneigh; // ptr to 1st neighbor of each atom
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int tap_flag; // flag to turn on/off taper function
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struct Param {
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double z0,alpha,epsilon,C,delta,d,sR,reff,C6,S;
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double delta2inv,seff,lambda,rcut;
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int ielement,jelement;
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};
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Param *params; // parameter set for I-J interactions
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char **elements; // names of unique elements
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int **elem2param; // mapping from element pairs to parameters
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int *map; // mapping from atom types to elements
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int nelements; // # of unique elements
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int nparams; // # of stored parameter sets
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int maxparam; // max # of parameter sets
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int nmax; // max # of atoms
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double cut_global;
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double cut_normal;
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double **cut;
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double **cutILPsq; // mapping the cutoff from element pairs to parameters
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double **offset;
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double **normal;
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double ***dnormdri;
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double ****dnormal;
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void read_file( char * );
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void allocate();
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void ILP_neigh();
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/* ----Calculate the long-range cutoff term */
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inline double calc_Tap(double r_ij, double Rcut) {
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double Tap,r;
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double Tap_coeff[8] = {1.0,0.0,0.0,0.0,-35.0,84.0,-70.0,20.0};
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r = r_ij/Rcut;
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if(r >= 1.0) {Tap = 0.0;}
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else {
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Tap = Tap_coeff[7] * r + Tap_coeff[6];
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Tap = Tap * r + Tap_coeff[5];
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Tap = Tap * r + Tap_coeff[4];
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Tap = Tap * r + Tap_coeff[3];
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Tap = Tap * r + Tap_coeff[2];
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Tap = Tap * r + Tap_coeff[1];
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Tap = Tap * r + Tap_coeff[0];
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}
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return(Tap);
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}
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/* ----Calculate the derivatives of long-range cutoff term */
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inline double calc_dTap(double r_ij, double Rcut) {
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double dTap,r;
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double Tap_coeff[8] = {1.0,0.0,0.0,0.0,-35.0,84.0,-70.0,20.0};
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r = r_ij/Rcut;
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if(r >= 1.0) {dTap = 0.0;}
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else {
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dTap = 7.0*Tap_coeff[7] * r + 6.0*Tap_coeff[6];
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dTap = dTap * r + 5.0*Tap_coeff[5];
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dTap = dTap * r + 4.0*Tap_coeff[4];
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dTap = dTap * r + 3.0*Tap_coeff[3];
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dTap = dTap * r + 2.0*Tap_coeff[2];
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dTap = dTap * r + Tap_coeff[1];
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dTap = dTap/Rcut;
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}
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return(dTap);
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}
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};
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}
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#endif
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#endif
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/* ERROR/WARNING messages:
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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Incorrect args for pair coefficients
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Self-explanatory. Check the input script or data file.
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E: All pair coeffs are not set
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All pair coefficients must be set in the data file or by the
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pair_coeff command before running a simulation.
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*/
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