Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F82330228
sna.h
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Tue, Sep 10, 19:31
Size
3 KB
Mime Type
text/x-c++
Expires
Thu, Sep 12, 19:31 (2 d)
Engine
blob
Format
Raw Data
Handle
20667874
Attached To
rLAMMPS lammps
sna.h
View Options
/* -*- 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;
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 factorial(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
Event Timeline
Log In to Comment