consolidate all FFT related redundant defines and typedefs in a single header

src/ELECTRODE/pppm_electrode.h

@@ -27,27 +27,6 @@ KSpaceStyle(pppm/electrode, PPPMElectrode);
 #include "electrode_kspace.h"
 #include "pppm.h"
 
-#if defined(FFT_FFTW3)
-#define LMP_FFT_LIB "FFTW3"
-#elif defined(FFT_MKL)
-#define LMP_FFT_LIB "MKL FFT"
-#elif defined(FFT_CUFFT)
-#define LMP_FFT_LIB "cuFFT"
-#else
-#define LMP_FFT_LIB "KISS FFT"
-#endif
-
-#ifdef FFT_SINGLE
-typedef float FFT_SCALAR;
-#define LMP_FFT_PREC "single"
-#define MPI_FFT_SCALAR MPI_FLOAT
-#else
-
-typedef double FFT_SCALAR;
-#define LMP_FFT_PREC "double"
-#define MPI_FFT_SCALAR MPI_DOUBLE
-#endif
-
 namespace LAMMPS_NS {
 
 class PPPMElectrode : public PPPM, public ElectrodeKSpace {

src/KOKKOS/fftdata_kokkos.h

@@ -23,20 +23,7 @@
 #ifndef LMP_FFT_DATA_KOKKOS_H
 #define LMP_FFT_DATA_KOKKOS_H
 
-// User-settable FFT precision
+#include "lmpfftsettings.h"
-
-// 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
-#define MPI_FFT_SCALAR MPI_FLOAT
-typedef float FFT_SCALAR;
-#else
-#define FFT_PRECISION 2
-#define MPI_FFT_SCALAR MPI_DOUBLE
-typedef double FFT_SCALAR;
-#endif
 
 // -------------------------------------------------------------------------
 

src/KSPACE/fft3d.h

@@ -13,24 +13,8 @@
 
 #include <mpi.h>
 
-// User-settable FFT precision
 
-// FFT_PRECISION = 1 is single-precision complex (4-byte real, 4-byte imag)
+#include "lmpfftsettings.h"
-// 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
-
-// if user set FFTW, it means FFTW3
-
-#ifdef FFT_FFTW
-#define FFT_FFTW3
-#endif
 
 // -------------------------------------------------------------------------
 

src/KSPACE/pppm.h

@@ -21,27 +21,7 @@ KSpaceStyle(pppm,PPPM);
 #define LMP_PPPM_H
 
 #include "kspace.h"
-
+#include "lmpfftsettings.h"
-#if defined(FFT_FFTW3)
-#define LMP_FFT_LIB "FFTW3"
-#elif defined(FFT_MKL)
-#define LMP_FFT_LIB "MKL FFT"
-#elif defined(FFT_CUFFT)
-#define LMP_FFT_LIB "cuFFT"
-#else
-#define LMP_FFT_LIB "KISS FFT"
-#endif
-
-#ifdef FFT_SINGLE
-typedef float FFT_SCALAR;
-#define LMP_FFT_PREC "single"
-#define MPI_FFT_SCALAR MPI_FLOAT
-#else
-
-typedef double FFT_SCALAR;
-#define LMP_FFT_PREC "double"
-#define MPI_FFT_SCALAR MPI_DOUBLE
-#endif
 
 namespace LAMMPS_NS {
 

src/KSPACE/pppm_disp.h

@@ -21,24 +21,7 @@ KSpaceStyle(pppm/disp,PPPMDisp);
 #define LMP_PPPM_DISP_H
 
 #include "kspace.h"
-
+#include "lmpfftsettings.h"
-#if defined(FFT_FFTW3)
-#define LMP_FFT_LIB "FFTW3"
-#elif defined(FFT_MKL)
-#define LMP_FFT_LIB "MKL FFT"
-#else
-#define LMP_FFT_LIB "KISS FFT"
-#endif
-
-#ifdef FFT_SINGLE
-typedef float FFT_SCALAR;
-#define LMP_FFT_PREC "single"
-#define MPI_FFT_SCALAR MPI_FLOAT
-#else
-typedef double FFT_SCALAR;
-#define LMP_FFT_PREC "double"
-#define MPI_FFT_SCALAR MPI_DOUBLE
-#endif
 
 namespace LAMMPS_NS {
 

src/KSPACE/remap.h

@@ -13,13 +13,7 @@
 
 #include <mpi.h>
 
-#ifdef FFT_SINGLE
+#include "lmpfftsettings.h"
-typedef float FFT_SCALAR;
-#define MPI_FFT_SCALAR MPI_FLOAT
-#else
-typedef double FFT_SCALAR;
-#define MPI_FFT_SCALAR MPI_DOUBLE
-#endif
 
 // details of how to do a 3d remap
 

src/PHONON/fix_phonon.h

@@ -32,15 +32,9 @@ FixStyle(phonon,FixPhonon);
 #ifndef FIX_PHONON_H
 #define FIX_PHONON_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 "fix.h"
+#include "lmpfftsettings.h"
+
 #include <complex>
 #include <map>
 

src/lmpfftsettings.h

@@ -0,0 +1,52 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://www.lammps.org/, 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.
+------------------------------------------------------------------------- */
+
+// common FFT library related defines and compilation settings
+
+#ifndef LMP_FFT_SETTINGS_H
+#define LMP_FFT_SETTINGS_H
+
+// if user set FFTW, it means FFTW3
+
+#ifdef FFT_FFTW
+#ifndef FFT_FFTW3
+#define FFT_FFTW3
+#endif
+#endif
+
+// set strings for library info output
+
+#if defined(FFT_FFTW3)
+#define LMP_FFT_LIB "FFTW3"
+#elif defined(FFT_MKL)
+#define LMP_FFT_LIB "MKL FFT"
+#elif defined(FFT_CUFFT)
+#define LMP_FFT_LIB "cuFFT"
+#else
+#define LMP_FFT_LIB "KISS FFT"
+#endif
+
+#ifdef FFT_SINGLE
+typedef float FFT_SCALAR;
+#define FFT_PRECISION 1
+#define LMP_FFT_PREC "single"
+#define MPI_FFT_SCALAR MPI_FLOAT
+#else
+
+typedef double FFT_SCALAR;
+#define FFT_PRECISION 2
+#define LMP_FFT_PREC "double"
+#define MPI_FFT_SCALAR MPI_DOUBLE
+#endif
+
+#endif