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lammps/src/KSPACE/fft3d.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.
------------------------------------------------------------------------- */
// User-settable FFT precision
// FFT_PRECISION = 1 is single-precision complex (4-byte real, 4-byte imag)
// FFT_PRECISION = 2 is double-precision complex (8-byte real, 8-byte imag)
#ifdef FFT_SINGLE
#define FFT_PRECISION 1
typedef float FFT_SCALAR;
#else
#define FFT_PRECISION 2
typedef double FFT_SCALAR;
#endif
// set default fftw library. switch to FFT_FFTW3 when convenient.
#ifdef FFT_FFTW
#define FFT_FFTW2
#endif
// -------------------------------------------------------------------------
// Data types for single-precision complex
#if FFT_PRECISION == 1
#if defined(FFT_SGI)
#include "fft.h"
typedef complex FFT_DATA;
#define FFT_1D cfft1d
#define FFT_1D_INIT cfft1di
extern "C" {
int cfft1d(int, int, FFT_DATA *, int, FFT_DATA *);
FFT_DATA *cfft1di(int, FFT_DATA *);
}
#elif defined(FFT_SCSL)
#include <scsl_fft.h>
typedef scsl_complex FFT_DATA;
typedef float FFT_PREC;
#define FFT_1D ccfft
#define FFT_1D_INIT ccfft
extern "C" {
int ccfft(int, int, FFT_PREC, FFT_DATA *, FFT_DATA *,
FFT_PREC *, FFT_PREC *, int *);
}
#elif defined(FFT_ACML)
typedef struct {
float re;
float im;
} FFT_DATA;
#define FFT_1D cfft1m_
extern "C" {
void cfft1m_(int *, int *, int *, FFT_DATA *, FFT_DATA *, int *);
}
#elif defined(FFT_INTEL)
typedef struct {
float re;
float im;
} FFT_DATA;
#define FFT_1D cfft1d_
#define FFT_1D_INIT cfft1d_
extern "C" {
void cfft1d_(FFT_DATA *, int *, int *, FFT_DATA *);
}
#elif defined(FFT_MKL)
#include "mkl_dfti.h"
typedef float _Complex FFT_DATA;
#define FFT_MKL_PREC DFTI_SINGLE
#elif defined(FFT_DEC)
typedef struct {
float re;
float im;
} FFT_DATA;
#define FFT_1D cfft_
extern "C" {
void cfft_(char *, char *, char *, FFT_DATA *, FFT_DATA *, int *, int *);
}
#elif defined(FFT_T3E)
#include <complex.h>
typedef complex single FFT_DATA;
#define FFT_1D GGFFT
#define FFT_1D_INIT GGFFT
extern "C" {
void GGFFT(int *, int *, double *, FFT_DATA *, FFT_DATA *,
double *, double *, int *);
}
#elif defined(FFT_FFTW2)
#if defined(FFTW_SIZE)
#include "sfftw.h"
#else
#include "fftw.h"
#endif
typedef FFTW_COMPLEX FFT_DATA;
#elif defined(FFT_FFTW3)
#include "fftw3.h"
typedef fftwf_complex FFT_DATA;
#define FFTW_API(function) fftwf_ ## function
#else
/* use a stripped down version of kiss fft as default fft */
#ifndef FFT_KISSFFT
#define FFT_KISSFFT
#endif
#define kiss_fft_scalar float
typedef struct {
kiss_fft_scalar re;
kiss_fft_scalar im;
} FFT_DATA;
struct kiss_fft_state;
typedef struct kiss_fft_state* kiss_fft_cfg;
#endif
// -------------------------------------------------------------------------
// Data types for double-precision complex
#elif FFT_PRECISION == 2
#if defined(FFT_SGI)
#include "fft.h"
typedef zomplex FFT_DATA;
#define FFT_1D zfft1d
#define FFT_1D_INIT zfft1di
extern "C" {
int zfft1d(int, int, FFT_DATA *, int, FFT_DATA *);
FFT_DATA *zfft1di(int, FFT_DATA *);
}
#elif defined(FFT_SCSL)
#include <scsl_fft.h>
typedef scsl_zomplex FFT_DATA;
typedef double FFT_PREC;
#define FFT_1D zzfft
#define FFT_1D_INIT zzfft
extern "C" {
int zzfft(int, int, FFT_PREC, FFT_DATA *, FFT_DATA *,
FFT_PREC *, FFT_PREC *, int *);
}
#elif defined(FFT_ACML)
typedef struct {
double re;
double im;
} FFT_DATA;
#define FFT_1D zfft1m_
extern "C" {
void zfft1m_(int *, int *, int *, FFT_DATA *, FFT_DATA *, int *);
}
#elif defined(FFT_INTEL)
typedef struct {
double re;
double im;
} FFT_DATA;
#define FFT_1D zfft1d_
#define FFT_1D_INIT zfft1d_
extern "C" {
void zfft1d_(FFT_DATA *, int *, int *, FFT_DATA *);
}
#elif defined(FFT_MKL)
#include "mkl_dfti.h"
typedef double _Complex FFT_DATA;
#define FFT_MKL_PREC DFTI_DOUBLE
#elif defined(FFT_DEC)
typedef struct {
double re;
double im;
} FFT_DATA;
#define FFT_1D zfft_
extern "C" {
void zfft_(char *, char *, char *, FFT_DATA *, FFT_DATA *, int *, int *);
}
#elif defined(FFT_T3E)
#include <complex.h>
typedef complex double FFT_DATA;
#define FFT_1D CCFFT
#define FFT_1D_INIT CCFFT
extern "C" {
void CCFFT(int *, int *, double *, FFT_DATA *, FFT_DATA *,
double *, double *, int *);
}
#elif defined(FFT_FFTW2)
#if defined(FFTW_SIZE)
#include "dfftw.h"
#else
#include "fftw.h"
#endif
typedef FFTW_COMPLEX FFT_DATA;
#elif defined(FFT_FFTW3)
#include "fftw3.h"
typedef fftw_complex FFT_DATA;
#define FFTW_API(function) fftw_ ## function
#else
/* use a stripped down version of kiss fft as default fft */
#ifndef FFT_KISSFFT
#define FFT_KISSFFT
#endif
#define kiss_fft_scalar double
typedef struct {
kiss_fft_scalar re;
kiss_fft_scalar im;
} FFT_DATA;
struct kiss_fft_state;
typedef struct kiss_fft_state* kiss_fft_cfg;
#endif
#else
#error "FFT_PRECISION needs to be either 1 (=single) or 2 (=double)"
#endif
// -------------------------------------------------------------------------
// details of how to do a 3d FFT
struct fft_plan_3d {
struct remap_plan_3d *pre_plan; // remap from input -> 1st FFTs
struct remap_plan_3d *mid1_plan; // remap from 1st -> 2nd FFTs
struct remap_plan_3d *mid2_plan; // remap from 2nd -> 3rd FFTs
struct remap_plan_3d *post_plan; // remap from 3rd FFTs -> output
FFT_DATA *copy; // memory for remap results (if needed)
FFT_DATA *scratch; // scratch space for remaps
int total1,total2,total3; // # of 1st,2nd,3rd FFTs (times length)
int length1,length2,length3; // length of 1st,2nd,3rd FFTs
int pre_target; // where to put remap results
int mid1_target,mid2_target;
int scaled; // whether to scale FFT results
int normnum; // # of values to rescale
double norm; // normalization factor for rescaling
// system specific 1d FFT info
#if defined(FFT_SGI)
FFT_DATA *coeff1;
FFT_DATA *coeff2;
FFT_DATA *coeff3;
#elif defined(FFT_SCSL)
FFT_PREC *coeff1;
FFT_PREC *coeff2;
FFT_PREC *coeff3;
FFT_PREC *work1;
FFT_PREC *work2;
FFT_PREC *work3;
#elif defined(FFT_ACML)
FFT_DATA *coeff1;
FFT_DATA *coeff2;
FFT_DATA *coeff3;
#elif defined(FFT_INTEL)
FFT_DATA *coeff1;
FFT_DATA *coeff2;
FFT_DATA *coeff3;
#elif defined(FFT_MKL)
DFTI_DESCRIPTOR *handle_fast;
DFTI_DESCRIPTOR *handle_mid;
DFTI_DESCRIPTOR *handle_slow;
#elif defined(FFT_T3E)
double *coeff1;
double *coeff2;
double *coeff3;
double *work1;
double *work2;
double *work3;
#elif defined(FFT_FFTW2)
fftw_plan plan_fast_forward;
fftw_plan plan_fast_backward;
fftw_plan plan_mid_forward;
fftw_plan plan_mid_backward;
fftw_plan plan_slow_forward;
fftw_plan plan_slow_backward;
#elif defined(FFT_FFTW3)
FFTW_API(plan) plan_fast_forward;
FFTW_API(plan) plan_fast_backward;
FFTW_API(plan) plan_mid_forward;
FFTW_API(plan) plan_mid_backward;
FFTW_API(plan) plan_slow_forward;
FFTW_API(plan) plan_slow_backward;
#elif defined(FFT_KISSFFT)
kiss_fft_cfg cfg_fast_forward;
kiss_fft_cfg cfg_fast_backward;
kiss_fft_cfg cfg_mid_forward;
kiss_fft_cfg cfg_mid_backward;
kiss_fft_cfg cfg_slow_forward;
kiss_fft_cfg cfg_slow_backward;
#endif
};
// function prototypes
void fft_3d(FFT_DATA *, FFT_DATA *, int, struct fft_plan_3d *);
struct fft_plan_3d *fft_3d_create_plan(MPI_Comm, int, int, int,
int, int, int, int, int, int, int, int, int, int, int, int,
int, int, int *);
void fft_3d_destroy_plan(struct fft_plan_3d *);
void factor(int, int *, int *);
void bifactor(int, int *, int *);
void fft_1d_only(FFT_DATA *, int, int, struct fft_plan_3d *);
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