OneSplineOrbData Class Reference

Collaboration diagram for OneSplineOrbData:

Public Member Functions
	OneSplineOrbData (const TinyVector< int, 3 > &mesh_size, const TinyVector< int, 3 > &halfG, const bool isComplex)
	~OneSplineOrbData ()
auto	getRotatePhase () const
auto &	get_spline_r ()
auto &	get_spline_i ()
void	clear ()
void	fft_spline (const Vector< std::complex< double >> &cG, const std::vector< TinyVector< int, 3 >> &gvecs, const TinyVector< double, 3 > &primcell_kpoint, const bool rotate)
	fft and spline cG More...

Private Member Functions
void	create (const TinyVector< int, 3 > &halfG)

Private Attributes
Array< std::complex< double >, 3 >	FFTbox
Array< double, 3 >	splineData_r
Array< double, 3 >	splineData_i
double	rotate_phase_r
double	rotate_phase_i
UBspline_3d_d *	spline_r = nullptr
UBspline_3d_d *	spline_i = nullptr
fftw_plan	FFTplan = nullptr
const TinyVector< int, 3 > &	mesh_size_
const bool	isComplex_

Detailed Description

Definition at line 28 of file OneSplineOrbData.hpp.

Constructor & Destructor Documentation

OneSplineOrbData()

OneSplineOrbData	(	const TinyVector< int, 3 > &	mesh_size,
		const TinyVector< int, 3 > &	halfG,
		const bool	isComplex
	)

Definition at line 43 of file OneSplineOrbData.cpp.

References OneSplineOrbData::create().

    : mesh_size_(mesh_size), isComplex_(isComplex)
{
  create(halfG);
}

~OneSplineOrbData()

~OneSplineOrbData

(

)

Definition at line 51 of file OneSplineOrbData.cpp.

References OneSplineOrbData::clear().

{ clear(); }

Member Function Documentation

clear()

void clear

(

)

Definition at line 53 of file OneSplineOrbData.cpp.

References OneSplineOrbData::FFTplan, OneSplineOrbData::spline_i, and OneSplineOrbData::spline_r.

Referenced by OneSplineOrbData::~OneSplineOrbData().

{
  einspline::destroy(spline_r);
  einspline::destroy(spline_i);
  if (FFTplan != nullptr)
    fftw_destroy_plan(FFTplan);
  FFTplan = nullptr;
}

create()

void create ( const TinyVector< int, 3 > &  halfG )

private

Definition at line 23 of file OneSplineOrbData.cpp.

References qmcplusplus::create(), Array< T, D, ALLOC >::data(), OneSplineOrbData::FFTbox, OneSplineOrbData::FFTplan, OneSplineOrbData::isComplex_, OneSplineOrbData::mesh_size_, Array< T, D, ALLOC >::resize(), OneSplineOrbData::spline_i, OneSplineOrbData::spline_r, OneSplineOrbData::splineData_i, and OneSplineOrbData::splineData_r.

Referenced by OneSplineOrbData::OneSplineOrbData().

{
  const int nx = mesh_size_[0];
  const int ny = mesh_size_[1];
  const int nz = mesh_size_[2];
  //perform FFT using FFTW
  FFTbox.resize(nx, ny, nz);
  FFTplan = fftw_plan_dft_3d(nx, ny, nz, reinterpret_cast<fftw_complex*>(FFTbox.data()),
                             reinterpret_cast<fftw_complex*>(FFTbox.data()), +1, FFTW_ESTIMATE);
  splineData_r.resize(nx, ny, nz);
  if (isComplex_)
    splineData_i.resize(nx, ny, nz);

  TinyVector<double, 3> start(0.0);
  TinyVector<double, 3> end(1.0);
  spline_r = einspline::create(spline_r, start, end, mesh_size_, halfG);
  if (isComplex_)
    spline_i = einspline::create(spline_i, start, end, mesh_size_, halfG);
}

fft_spline()

void fft_spline	(	const Vector< std::complex< double >> &	cG,
		const std::vector< TinyVector< int, 3 >> &	gvecs,
		const TinyVector< double, 3 > &	primcell_kpoint,
		const bool	rotate
	)

fft and spline cG

Parameters

cG	psi_g to be processed
ti	twist index
iorb	orbital index

Perform FFT and spline to spline_r and spline_i

Definition at line 69 of file OneSplineOrbData.cpp.

References Array< T, D, ALLOC >::data(), OneSplineOrbData::FFTbox, OneSplineOrbData::FFTplan, qmcplusplus::fix_phase_rotate_c2c(), qmcplusplus::fix_phase_rotate_c2r(), OneSplineOrbData::isComplex_, OneSplineOrbData::mesh_size_, OneSplineOrbData::rotate_phase_i, OneSplineOrbData::rotate_phase_r, OneSplineOrbData::spline_i, OneSplineOrbData::spline_r, OneSplineOrbData::splineData_i, OneSplineOrbData::splineData_r, qmcplusplus::split_real_components_c2c(), and qmcplusplus::unpack4fftw().

{
  unpack4fftw(cG, gvecs, mesh_size_, FFTbox);
  fftw_execute(FFTplan);
  if (isComplex_)
  {
    if (rotate)
      fix_phase_rotate_c2c(FFTbox, splineData_r, splineData_i, primcell_kpoint, rotate_phase_r, rotate_phase_i);
    else
    {
      split_real_components_c2c(FFTbox, splineData_r, splineData_i);
      rotate_phase_r = 1.0;
      rotate_phase_i = 0.0;
    }
    einspline::set(spline_r, splineData_r.data());
    einspline::set(spline_i, splineData_i.data());
  }
  else
  {
    fix_phase_rotate_c2r(FFTbox, splineData_r, primcell_kpoint, rotate_phase_r, rotate_phase_i);
    einspline::set(spline_r, splineData_r.data());
  }
}

get_spline_i()

auto& get_spline_i ( )

inline

Definition at line 49 of file OneSplineOrbData.hpp.

References OneSplineOrbData::spline_i.

{ return *spline_i; }

get_spline_r()

auto& get_spline_r ( )

inline

Definition at line 48 of file OneSplineOrbData.hpp.

References OneSplineOrbData::spline_r.

{ return *spline_r; }

getRotatePhase()

auto getRotatePhase ( ) const

inline

Definition at line 47 of file OneSplineOrbData.hpp.

References OneSplineOrbData::rotate_phase_i, and OneSplineOrbData::rotate_phase_r.

{ return std::complex<double>(rotate_phase_r, rotate_phase_i); }

Member Data Documentation

FFTbox

Array<std::complex<double>, 3> FFTbox

private

Definition at line 30 of file OneSplineOrbData.hpp.

Referenced by OneSplineOrbData::create(), and OneSplineOrbData::fft_spline().

FFTplan

fftw_plan FFTplan = nullptr

private

Definition at line 35 of file OneSplineOrbData.hpp.

Referenced by OneSplineOrbData::clear(), OneSplineOrbData::create(), and OneSplineOrbData::fft_spline().

isComplex_

const bool isComplex_

private

Definition at line 38 of file OneSplineOrbData.hpp.

Referenced by OneSplineOrbData::create(), and OneSplineOrbData::fft_spline().

mesh_size_

const TinyVector<int, 3>& mesh_size_

private

Definition at line 37 of file OneSplineOrbData.hpp.

Referenced by OneSplineOrbData::create(), and OneSplineOrbData::fft_spline().

rotate_phase_i

double rotate_phase_i

private

Definition at line 32 of file OneSplineOrbData.hpp.

Referenced by OneSplineOrbData::fft_spline(), and OneSplineOrbData::getRotatePhase().

rotate_phase_r

double rotate_phase_r

private

Definition at line 32 of file OneSplineOrbData.hpp.

Referenced by OneSplineOrbData::fft_spline(), and OneSplineOrbData::getRotatePhase().

spline_i

UBspline_3d_d* spline_i = nullptr

private

Definition at line 34 of file OneSplineOrbData.hpp.

Referenced by OneSplineOrbData::clear(), OneSplineOrbData::create(), OneSplineOrbData::fft_spline(), and OneSplineOrbData::get_spline_i().

spline_r

UBspline_3d_d* spline_r = nullptr

private

Definition at line 33 of file OneSplineOrbData.hpp.

Referenced by OneSplineOrbData::clear(), OneSplineOrbData::create(), OneSplineOrbData::fft_spline(), and OneSplineOrbData::get_spline_r().

splineData_i

Array<double, 3> splineData_i

private

Definition at line 31 of file OneSplineOrbData.hpp.

Referenced by OneSplineOrbData::create(), and OneSplineOrbData::fft_spline().

splineData_r

Array<double, 3> splineData_r

private

Definition at line 31 of file OneSplineOrbData.hpp.

Referenced by OneSplineOrbData::create(), and OneSplineOrbData::fft_spline().

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The documentation for this class was generated from the following files:

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/BsplineFactory/OneSplineOrbData.hpp
• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/BsplineFactory/OneSplineOrbData.cpp