93 lines
3.5 KiB
C++
93 lines
3.5 KiB
C++
// clang-format off
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include "fft3d_wrap.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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FFT3d::FFT3d(LAMMPS *lmp, MPI_Comm comm, int nfast, int nmid, int nslow,
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int in_ilo, int in_ihi, int in_jlo, int in_jhi,
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int in_klo, int in_khi,
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int out_ilo, int out_ihi, int out_jlo, int out_jhi,
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int out_klo, int out_khi,
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int scaled, int permute, int *nbuf, int usecollective) : Pointers(lmp)
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{
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#ifndef FFT_HEFFTE
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plan = fft_3d_create_plan(comm,nfast,nmid,nslow,
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in_ilo,in_ihi,in_jlo,in_jhi,in_klo,in_khi,
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out_ilo,out_ihi,out_jlo,out_jhi,out_klo,out_khi,
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scaled,permute,nbuf,usecollective);
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if (plan == nullptr) error->one(FLERR,"Could not create 3d FFT plan");
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#else
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heffte::plan_options options = heffte::default_options<heffte_backend>();
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options.algorithm = (usecollective == 0) ?
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heffte::reshape_algorithm::p2p_plined
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: heffte::reshape_algorithm::alltoallv;
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options.use_reorder = (permute != 0);
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hscale = (scaled == 0) ? heffte::scale::none : heffte::scale::full;
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heffte_plan = std::unique_ptr<heffte::fft3d<heffte_backend>>(
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new heffte::fft3d<heffte_backend>(
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heffte::box3d<>({in_ilo,in_jlo,in_klo}, {in_ihi, in_jhi, in_khi}),
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heffte::box3d<>({out_ilo,out_jlo,out_klo}, {out_ihi, out_jhi, out_khi}),
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comm, options)
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);
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*nbuf = heffte_plan->size_workspace();
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heffte_workspace.resize(heffte_plan->size_workspace());
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#endif
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}
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/* ---------------------------------------------------------------------- */
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FFT3d::~FFT3d()
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{
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#ifndef FFT_HEFFTE
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fft_3d_destroy_plan(plan);
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#endif
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}
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/* ---------------------------------------------------------------------- */
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void FFT3d::compute(FFT_SCALAR *in, FFT_SCALAR *out, int flag)
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{
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#ifndef FFT_HEFFTE
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fft_3d((FFT_DATA *) in,(FFT_DATA *) out,flag,plan);
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#else
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if (flag == 1)
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heffte_plan->forward(reinterpret_cast<std::complex<FFT_SCALAR>*>(in),
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reinterpret_cast<std::complex<FFT_SCALAR>*>(out),
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reinterpret_cast<std::complex<FFT_SCALAR>*>(heffte_workspace.data())
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);
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else
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heffte_plan->backward(reinterpret_cast<std::complex<FFT_SCALAR>*>(in),
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reinterpret_cast<std::complex<FFT_SCALAR>*>(out),
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reinterpret_cast<std::complex<FFT_SCALAR>*>(heffte_workspace.data()),
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hscale
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);
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#endif
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}
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/* ---------------------------------------------------------------------- */
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void FFT3d::timing1d(FFT_SCALAR *in, int nsize, int flag)
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{
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#ifndef FFT_HEFFTE
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fft_1d_only((FFT_DATA *) in,nsize,flag,plan);
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#endif
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}
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