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Mon, Jul 29, 00:10
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rLAMMPS lammps
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
extern
"C"
{
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
*
);
}
/* ERROR/WARNING messages:
*/
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