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pppm_old.h
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Fri, Jun 28, 05:04

pppm_old.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(pppm/old,PPPMOld)
#else
#ifndef LMP_PPPM_OLD_H
#define LMP_PPPM_OLD_H
#include "lmptype.h"
#include "mpi.h"
#ifdef FFT_SINGLE
typedef float FFT_SCALAR;
#define MPI_FFT_SCALAR MPI_FLOAT
#else
typedef double FFT_SCALAR;
#define MPI_FFT_SCALAR MPI_DOUBLE
#endif
#include "kspace.h"
namespace LAMMPS_NS {
class PPPMOld : public KSpace {
public:
PPPMOld(class LAMMPS *, int, char **);
virtual ~PPPMOld();
virtual void init();
virtual void setup();
virtual void compute(int, int);
virtual int timing_1d(int, double &);
virtual int timing_3d(int, double &);
virtual double memory_usage();
virtual void compute_group_group(int, int, int);
protected:
int me,nprocs;
int nfactors;
int *factors;
double qsum,qsqsum;
double cutoff;
double volume;
double delxinv,delyinv,delzinv,delvolinv;
double shift,shiftone;
int peratom_allocate_flag;
int nxlo_in,nylo_in,nzlo_in,nxhi_in,nyhi_in,nzhi_in;
int nxlo_out,nylo_out,nzlo_out,nxhi_out,nyhi_out,nzhi_out;
int nxlo_ghost,nxhi_ghost,nylo_ghost,nyhi_ghost,nzlo_ghost,nzhi_ghost;
int nxlo_fft,nylo_fft,nzlo_fft,nxhi_fft,nyhi_fft,nzhi_fft;
int nlower,nupper;
int ngrid,nfft,nfft_both;
int nbuf,nbuf_peratom;
FFT_SCALAR ***density_brick;
FFT_SCALAR ***vdx_brick,***vdy_brick,***vdz_brick;
FFT_SCALAR ***u_brick;
FFT_SCALAR ***v0_brick,***v1_brick,***v2_brick;
FFT_SCALAR ***v3_brick,***v4_brick,***v5_brick;
double *greensfn;
double **vg;
double *fkx,*fky,*fkz;
FFT_SCALAR *density_fft;
FFT_SCALAR *work1,*work2;
FFT_SCALAR *buf1,*buf2,*buf3,*buf4;
double *gf_b;
FFT_SCALAR **rho1d,**rho_coeff;
// group-group interactions
int group_allocate_flag;
FFT_SCALAR ***density_A_brick,***density_B_brick;
FFT_SCALAR *density_A_fft,*density_B_fft;
class FFT3d *fft1,*fft2;
class Remap *remap;
int **part2grid; // storage for particle -> grid mapping
int nmax;
int triclinic; // domain settings, orthog or triclinic
double *boxlo;
// TIP4P settings
int typeH,typeO; // atom types of TIP4P water H and O atoms
double qdist; // distance from O site to negative charge
double alpha; // geometric factor
void set_grid();
virtual void allocate();
virtual void allocate_peratom();
virtual void deallocate();
virtual void deallocate_peratom();
int factorable(int);
double rms(double, double, bigint, double, double **);
double diffpr(double, double, double, double, double **);
void compute_gf_denom();
virtual void particle_map();
virtual void make_rho();
virtual void brick2fft();
virtual void fillbrick();
virtual void fillbrick_peratom();
virtual void poisson();
virtual void poisson_peratom();
virtual void fieldforce();
virtual void fieldforce_peratom();
void procs2grid2d(int,int,int,int *, int*);
void compute_rho1d(const FFT_SCALAR &, const FFT_SCALAR &,
const FFT_SCALAR &);
void compute_rho_coeff();
void slabcorr();
// group-group interactions
virtual void allocate_groups();
virtual void deallocate_groups();
virtual void make_rho_groups(int, int, int);
virtual void poisson_groups(int);
/* ----------------------------------------------------------------------
denominator for Hockney-Eastwood Green's function
of x,y,z = sin(kx*deltax/2), etc
inf n-1
S(n,k) = Sum W(k+pi*j)**2 = Sum b(l)*(z*z)**l
j=-inf l=0
= -(z*z)**n /(2n-1)! * (d/dx)**(2n-1) cot(x) at z = sin(x)
gf_b = denominator expansion coeffs
------------------------------------------------------------------------- */
inline double gf_denom(const double &x, const double &y,
const double &z) const {
double sx,sy,sz;
sz = sy = sx = 0.0;
for (int l = order-1; l >= 0; l--) {
sx = gf_b[l] + sx*x;
sy = gf_b[l] + sy*y;
sz = gf_b[l] + sz*z;
}
double s = sx*sy*sz;
return s*s;
};
};
}
#endif
#endif
/* ERROR/WARNING messages:
*/

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