ed9b130d6e
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12509 f3b2605a-c512-4ea7-a41b-209d697bcdaa
111 lines
2.8 KiB
C++
111 lines
2.8 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(snap,PairSNAP)
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#else
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#ifndef LMP_PAIR_SNAP_H
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#define LMP_PAIR_SNAP_H
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#include "pair.h"
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namespace LAMMPS_NS {
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class PairSNAP : public Pair {
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public:
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PairSNAP(class LAMMPS *);
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~PairSNAP();
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void compute(int, int);
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void compute_regular(int, int);
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void compute_optimized(int, int);
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void settings(int, char **);
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void coeff(int, char **);
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void init_style();
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double init_one(int, int);
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double memory_usage();
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protected:
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int ncoeff;
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double **bvec, ***dbvec;
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class SNA** sna;
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int nmax;
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int nthreads;
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void allocate();
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void read_files(char *, char *);
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inline int equal(double* x,double* y);
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inline double dist2(double* x,double* y);
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double extra_cutoff();
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void load_balance();
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void set_sna_to_shared(int snaid,int i);
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void build_per_atom_arrays();
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int schedule_user;
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double schedule_time_guided;
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double schedule_time_dynamic;
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int ncalls_neigh;
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int do_load_balance;
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int ilistmask_max;
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int* ilistmask;
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int ghostinum;
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int ghostilist_max;
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int* ghostilist;
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int ghostnumneigh_max;
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int* ghostnumneigh;
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int* ghostneighs;
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int* ghostfirstneigh;
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int ghostneighs_total;
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int ghostneighs_max;
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int use_optimized;
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int use_shared_arrays;
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int i_max;
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int i_neighmax;
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int i_numpairs;
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int **i_pairs;
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double ***i_rij;
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int **i_inside;
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double **i_wj;
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double **i_rcutij;
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int *i_ninside;
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double ****i_uarraytot_r, ****i_uarraytot_i;
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double ******i_zarray_r, ******i_zarray_i;
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#ifdef TIMING_INFO
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// timespec starttime, endtime;
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double timers[4];
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#endif
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double gamma;
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double rcutmax; // max cutoff for all elements
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int nelements; // # of unique elements
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char **elements; // names of unique elements
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double *radelem; // element radii
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double *wjelem; // elements weights
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double **coeffelem; // element bispectrum coefficients
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int *map; // mapping from atom types to elements
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int twojmax, diagonalstyle, switchflag;
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double rcutfac, rfac0, rmin0, wj1, wj2;
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int rcutfacflag, twojmaxflag; // flags for required parameters
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int gammaoneflag; // 1 if parameter gamma is 1
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};
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}
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#endif
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#endif
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