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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8965 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2012-10-15 15:14:07 +00:00
parent f9334b12df
commit 8c55ffbce0
2 changed files with 1317 additions and 3642 deletions
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4901
src/KSPACE/pppm_disp.cpp
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58
src/KSPACE/pppm_disp.h
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@ -45,6 +45,7 @@ class PPPMDisp : public KSpace {
virtual ~PPPMDisp();
virtual void init();
virtual void setup();
void setup_grid();
virtual void compute(int, int);
virtual int timing_1d(int, double &);
virtual int timing_3d(int, double &);
@ -81,18 +82,16 @@ Variables needed for calculating the 1/r and 1/r^6 potential
double shift,shiftone;
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,nbuf,nfft_both,nbuf_pa;
int ngrid,nfft,nfft_both;
double shift_6,shiftone_6;
int nxlo_in_6,nylo_in_6,nzlo_in_6,nxhi_in_6,nyhi_in_6,nzhi_in_6;
int nxlo_out_6,nylo_out_6,nzlo_out_6,nxhi_out_6,nyhi_out_6,nzhi_out_6;
int nxlo_ghost_6,nxhi_ghost_6,nylo_ghost_6,nyhi_ghost_6,nzlo_ghost_6,nzhi_ghost_6;
int nxlo_fft_6,nylo_fft_6,nzlo_fft_6,nxhi_fft_6,nyhi_fft_6,nzhi_fft_6;
int nlower_6,nupper_6;
int ngrid_6,nfft_6,nbuf_6,nfft_both_6,nbuf_pa_6;
int ngrid_6,nfft_6,nfft_both_6;
//// variables needed for splitting the fourier transformed
int com_max, com_procs;
@ -170,8 +169,6 @@ Variables needed for calculating the 1/r and 1/r^6 potential
double *fkx2, *fky2, *fkz2;
double *fkx_6, *fky_6, *fkz_6;
double *fkx2_6, *fky2_6, *fkz2_6;
FFT_SCALAR *buf1,*buf2,*buf3,*buf4;
FFT_SCALAR *buf1_6, *buf2_6,*buf3_6,*buf4_6;
double *gf_b;
double *gf_b_6;
@ -191,6 +188,10 @@ Variables needed for calculating the 1/r and 1/r^6 potential
class FFT3d *fft1_6, *fft2_6;
class Remap *remap;
class Remap *remap_6;
class CommGrid *cg;
class CommGrid *cg_peratom;
class CommGrid *cg_6;
class CommGrid *cg_peratom_6;
int **part2grid; // storage for particle -> grid mapping
int **part2grid_6;
@ -209,11 +210,10 @@ Variables needed for calculating the 1/r and 1/r^6 potential
void set_grid_6();
void set_init_g6();
void set_fft_parameters(int&, int&, int&, int&, int&,int&,
int&, int&,int&, int&, int&,int&,
int&, int&,int&, int&, int&,int&,
int&, int&,int&, int&, int&,int&,
int&, int&,int&, int&, int&,
int&, int&, int&, int&, int&,
int&, int&, int&,
double&, double&, int&);
void set_n_pppm_6();
void adjust_gewald();
@ -270,43 +270,10 @@ Variables needed for calculating the 1/r and 1/r^6 potential
virtual void make_rho_a();
virtual void brick2fft(int, int, int, int, int, int,
int, int, int, int, int, int,
int, int, int, int, int, int,
FFT_SCALAR ***, FFT_SCALAR *, FFT_SCALAR *,
FFT_SCALAR *, FFT_SCALAR *, int, LAMMPS_NS::Remap *);
LAMMPS_NS::Remap *);
virtual void brick2fft_a();
virtual void fillbrick_ik(int, int, int, int, int, int,
int, int, int, int, int, int,
int, int, int, int, int, int,
FFT_SCALAR *, FFT_SCALAR *, int,
FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***);
virtual void fillbrick_ad(int, int, int, int, int, int,
int, int, int, int, int, int,
int, int, int, int, int, int,
FFT_SCALAR *, FFT_SCALAR *, int,
FFT_SCALAR ***);
virtual void fillbrick_peratom_ik(int, int, int, int, int, int,
int, int, int, int, int, int,
int, int, int, int, int, int,
FFT_SCALAR *, FFT_SCALAR *, int,
FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***,
FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***);
virtual void fillbrick_peratom_ad(int, int, int, int, int, int,
int, int, int, int, int, int,
int, int, int, int, int, int,
FFT_SCALAR *, FFT_SCALAR *, int,
FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***,
FFT_SCALAR ***, FFT_SCALAR ***, FFT_SCALAR ***);
virtual void fillbrick_a_ik();
virtual void fillbrick_a_ad();
virtual void fillbrick_a_peratom_ik();
virtual void fillbrick_a_peratom_ad();
virtual void poisson_ik(FFT_SCALAR *, FFT_SCALAR *,
FFT_SCALAR *, LAMMPS_NS::FFT3d *,LAMMPS_NS::FFT3d *,
int, int, int, int, int, int, int,
@ -370,6 +337,13 @@ Variables needed for calculating the 1/r and 1/r^6 potential
void slabcorr(int);
void split_fourier();
void split_order(int **);
// grid communication
void pack_forward(int, FFT_SCALAR *, int, int *);
void unpack_forward(int, FFT_SCALAR *, int, int *);
void pack_reverse(int, FFT_SCALAR *, int, int *);
void unpack_reverse(int, FFT_SCALAR *, int, int *);
};
}