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lammps/src/SNAP/sna.h
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sna.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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing authors: Aidan Thompson, Christian Trott, SNL
------------------------------------------------------------------------- */
#ifndef LMP_SNA_H
#define LMP_SNA_H
#include <complex>
#include "pointers.h"
#include <ctime>
namespace LAMMPS_NS {
struct SNA_LOOPINDICES {
int j1, j2, j;
};
class SNA : protected Pointers {
public:
SNA(LAMMPS*, double, int, int, int, double, int);
SNA(LAMMPS* lmp) : Pointers(lmp) {};
~SNA();
void build_indexlist();
void init();
double memory_usage();
int ncoeff;
// functions for bispectrum coefficients
void compute_ui(int);
void compute_ui_omp(int, int);
void compute_zi();
void compute_zi_omp(int);
void compute_bi();
void copy_bi2bvec();
// functions for derivatives
void compute_duidrj(double*, double, double);
void compute_dbidrj();
void compute_dbidrj_nonsymm();
void copy_dbi2dbvec();
double compute_sfac(double, double);
double compute_dsfac(double, double);
#ifdef TIMING_INFO
double* timers;
timespec starttime, endtime;
int print;
int counter;
#endif
//per sna class instance for OMP use
double* bvec, ** dbvec;
double** rij;
int* inside;
double* wj;
double* rcutij;
int nmax;
void grow_rij(int);
int twojmax, diagonalstyle;
double*** uarraytot_r, *** uarraytot_i;
double***** zarray_r, ***** zarray_i;
double*** uarraytot_r_b, *** uarraytot_i_b;
double***** zarray_r_b, ***** zarray_i_b;
double*** uarray_r, *** uarray_i;
private:
double rmin0, rfac0;
//use indexlist instead of loops, constructor generates these
SNA_LOOPINDICES* idxj;
int idxj_max;
// data for bispectrum coefficients
double***** cgarray;
double** rootpqarray;
double*** barray;
// derivatives of data
double**** duarray_r, **** duarray_i;
double**** dbarray;
static const int nmaxfactorial = 167;
static const double nfac_table[];
double factorial(int);
void create_twojmax_arrays();
void destroy_twojmax_arrays();
void init_clebsch_gordan();
void init_rootpqarray();
void jtostr(char*, int);
void mtostr(char*, int, int);
void print_clebsch_gordan(FILE*);
void zero_uarraytot();
void addself_uarraytot(double);
void add_uarraytot(double, double, double);
void add_uarraytot_omp(double, double, double);
void compute_uarray(double, double, double,
double, double);
void compute_uarray_omp(double, double, double,
double, double, int);
double deltacg(int, int, int);
int compute_ncoeff();
void compute_duarray(double, double, double,
double, double, double, double, double);
// if number of atoms are small use per atom arrays
// for twojmax arrays, rij, inside, bvec
// this will increase the memory footprint considerably,
// but allows parallel filling and reuse of these arrays
int use_shared_arrays;
// Sets the style for the switching function
// 0 = none
// 1 = cosine
int switch_flag;
// Self-weight
double wself;
};
}
#endif
/* ERROR/WARNING messages:
E: Invalid argument to factorial %d
N must be >= 0 and <= 167, otherwise the factorial result is too
large.
*/
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