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ewald_omp.h
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Sun, Oct 20, 05:29
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rLAMMPS lammps
ewald_omp.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.
------------------------------------------------------------------------- */
#ifdef KSPACE_CLASS
KSpaceStyle(ewald/omp,EwaldOMP)
#else
#ifndef LMP_EWALD_OMP_H
#define LMP_EWALD_OMP_H
#include "kspace.h"
namespace LAMMPS_NS {
class EwaldOMP : public KSpace {
public:
EwaldOMP(class LAMMPS *, int, char **);
~EwaldOMP();
void init();
void setup();
void compute(int, int);
double memory_usage();
private:
double PI;
double precision;
int kcount,kmax,kmax3d,kmax_created;
double qqrd2e;
double gsqmx,qsum,qsqsum,volume;
int nmax,num_charged;
double unitk[3];
int *kxvecs,*kyvecs,*kzvecs;
int *is_charged;
double *ug;
double **eg,**vg;
double **ek;
double *sfacrl,*sfacim,*sfacrl_all,*sfacim_all;
double ***cs,***sn;
void eik_dot_r();
void coeffs();
void allocate();
void deallocate();
void slabcorr(int);
};
}
#endif
#endif
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