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pair_snap.h
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Wed, Jul 17, 11:35

pair_snap.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.
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(snap,PairSNAP)
#else
#ifndef LMP_PAIR_SNAP_H
#define LMP_PAIR_SNAP_H
#include "pair.h"
namespace LAMMPS_NS {
class PairSNAP : public Pair {
public:
PairSNAP(class LAMMPS *);
~PairSNAP();
void compute(int, int);
void compute_regular(int, int);
void compute_optimized(int, int);
void settings(int, char **);
void coeff(int, char **);
void init_style();
double init_one(int, int);
double memory_usage();
protected:
int ncoeff;
double **bvec, ***dbvec;
class SNA** sna;
int nmax;
int nthreads;
void allocate();
void read_files(char *, char *);
inline int equal(double* x,double* y);
inline double dist2(double* x,double* y);
double extra_cutoff();
void load_balance();
void set_sna_to_shared(int snaid,int i);
void build_per_atom_arrays();
int schedule_user;
double schedule_time_guided;
double schedule_time_dynamic;
int ncalls_neigh;
int do_load_balance;
int ilistmask_max;
int* ilistmask;
int ghostinum;
int ghostilist_max;
int* ghostilist;
int ghostnumneigh_max;
int* ghostnumneigh;
int* ghostneighs;
int* ghostfirstneigh;
int ghostneighs_total;
int ghostneighs_max;
int use_optimized;
int use_shared_arrays;
int i_max;
int i_neighmax;
int i_numpairs;
int **i_pairs;
double ***i_rij;
int **i_inside;
double **i_wj;
double **i_rcutij;
int *i_ninside;
double ****i_uarraytot_r, ****i_uarraytot_i;
double ******i_zarray_r, ******i_zarray_i;
// timespec starttime, endtime;
double timers[4];
double gamma;
double rcutmax; // max cutoff for all elements
int nelements; // # of unique elements
char **elements; // names of unique elements
double *radelem; // element radii
double *wjelem; // elements weights
double **coeffelem; // element bispectrum coefficients
int *map; // mapping from atom types to elements
int twojmax, diagonalstyle, switchflag;
double rcutfac, rfac0, rmin0, wj1, wj2;
int rcutfacflag, twojmaxflag; // flags for required parameters
int gammaoneflag; // 1 if parameter gamma is 1
};
}
#endif
#endif

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