Representation of a smooth (Fourier-transformable) periodic function. More...

#include <smooth_periodic_function.hpp>

Public Member Functions
	Smooth_periodic_function ()
	Default constructor. More...

	Smooth_periodic_function (fft::spfft_transform_type< T > const &spfft__, std::shared_ptr< fft::Gvec_fft > gvecp__, smooth_periodic_function_ptr_t< T > const *sptr__=nullptr)
	Constructor. More...

	Smooth_periodic_function (Smooth_periodic_function< T > &&src__)=default

Smooth_periodic_function< T > &	operator= (Smooth_periodic_function< T > &&src__)=default

void	zero ()
	Zero the values on the regular real-space grid and plane-wave coefficients. More...

T const &	value (int ir__) const

T &	value (int ir__)

auto	values () -> sddk::mdarray< T, 1 > &

auto	values () const -> const sddk::mdarray< T, 1 > &

auto	f_pw_local (int ig__) -> std::complex< T > &

auto	f_pw_local (int ig__) const -> const std::complex< T > &

auto	f_pw_local () -> sddk::mdarray< std::complex< T >, 1 > &

auto	f_pw_local () const -> const sddk::mdarray< std::complex< T >, 1 > &

auto &	f_pw_fft (int ig__)

auto	f_0 () const
	Return plane-wave coefficient for G=0 component. More...

auto &	spfft ()

auto const &	spfft () const

auto &	gvec () const

auto	gvec_fft () const

void	fft_transform (int direction__)

auto	gather_f_pw () const

void	scatter_f_pw (std::vector< std::complex< T > > const &f_pw__)

Smooth_periodic_function< T > &	operator+= (Smooth_periodic_function< T > const &rhs__)

Smooth_periodic_function< T > &	operator*= (T alpha__)

T	checksum_rg () const

auto	checksum_pw () const

uint64_t	hash_f_pw () const

uint64_t	hash_f_rg () const

Protected Member Functions
void	gather_f_pw_fft ()
	Gather plane-wave coefficients for the subsequent FFT call. More...

	Smooth_periodic_function (Smooth_periodic_function< T > const &src__)=delete

Smooth_periodic_function< T > &	operator= (Smooth_periodic_function< T > const &src__)=delete

Protected Attributes
fft::spfft_transform_type< T > *	spfft_ {nullptr}
	FFT driver. More...

std::shared_ptr< fft::Gvec_fft >	gvecp_ {nullptr}
	Distribution of G-vectors. More...

sddk::mdarray< T, 1 >	f_rg_
	Function on the regular real-space grid. More...

sddk::mdarray< std::complex< T >, 1 >	f_pw_local_
	Local set of plane-wave expansion coefficients. More...

sddk::mdarray< std::complex< T >, 1 >	f_pw_fft_
	Storage of the PW coefficients for the FFT transformation. More...

Friends
template<typename F >
void	copy (Smooth_periodic_function< F > const &src__, Smooth_periodic_function< F > &dest__)

template<typename F >
void	scale (F alpha__, Smooth_periodic_function< F > &x__)

template<typename F >
void	axpy (F alpha__, Smooth_periodic_function< F > const &x__, Smooth_periodic_function< F > &y__)

Detailed Description

template<typename T>
class sirius::Smooth_periodic_function< T >

Representation of a smooth (Fourier-transformable) periodic function.

The class is designed to handle periodic functions such as density or potential, defined on a regular FFT grid. The following functionality is provided:

access to real-space values
access to plane-wave coefficients
distribution of plane-wave coefficients over entire communicator
Fourier transformation using FFT communicator
gather PW coefficients into global array

Definition at line 81 of file smooth_periodic_function.hpp.

Constructor & Destructor Documentation

◆ Smooth_periodic_function() [1/2]

template<typename T >

sirius::Smooth_periodic_function< T >::Smooth_periodic_function ( )

inline

Default constructor.

Definition at line 122 of file smooth_periodic_function.hpp.

◆ Smooth_periodic_function() [2/2]

template<typename T >

sirius::Smooth_periodic_function< T >::Smooth_periodic_function	(	fft::spfft_transform_type< T > const &	spfft__,
		std::shared_ptr< fft::Gvec_fft >	gvecp__,
		smooth_periodic_function_ptr_t< T > const *	sptr__ = `nullptr`
	)

inline

Constructor.

Definition at line 127 of file smooth_periodic_function.hpp.

Member Function Documentation

◆ gather_f_pw_fft()

template<typename T >

void sirius::Smooth_periodic_function< T >::gather_f_pw_fft ( )

inlineprotected

Gather plane-wave coefficients for the subsequent FFT call.

Definition at line 100 of file smooth_periodic_function.hpp.

◆ zero()

template<typename T >

void sirius::Smooth_periodic_function< T >::zero ( )

inline

Zero the values on the regular real-space grid and plane-wave coefficients.

Definition at line 167 of file smooth_periodic_function.hpp.

◆ value() [1/2]

template<typename T >

T const & sirius::Smooth_periodic_function< T >::value ( int ir__ ) const

inline

Definition at line 173 of file smooth_periodic_function.hpp.

◆ value() [2/2]

template<typename T >

T & sirius::Smooth_periodic_function< T >::value ( int ir__ )

inline

Definition at line 178 of file smooth_periodic_function.hpp.

◆ values() [1/2]

template<typename T >

auto sirius::Smooth_periodic_function< T >::values ( ) -> sddk::mdarray<T, 1>&

inline

Definition at line 183 of file smooth_periodic_function.hpp.

◆ values() [2/2]

template<typename T >

auto sirius::Smooth_periodic_function< T >::values ( ) const -> const sddk::mdarray<T,1>&

inline

Definition at line 188 of file smooth_periodic_function.hpp.

◆ f_pw_local() [1/4]

template<typename T >

auto sirius::Smooth_periodic_function< T >::f_pw_local ( int ig__ ) -> std::complex<T>&

inline

Definition at line 193 of file smooth_periodic_function.hpp.

◆ f_pw_local() [2/4]

template<typename T >

auto sirius::Smooth_periodic_function< T >::f_pw_local ( int ig__ ) const -> const std::complex<T>&

inline

Definition at line 198 of file smooth_periodic_function.hpp.

◆ f_pw_local() [3/4]

template<typename T >

auto sirius::Smooth_periodic_function< T >::f_pw_local ( ) -> sddk::mdarray<std::complex<T>, 1>&

inline

Definition at line 203 of file smooth_periodic_function.hpp.

◆ f_pw_local() [4/4]

template<typename T >

auto sirius::Smooth_periodic_function< T >::f_pw_local ( ) const -> const sddk::mdarray<std::complex<T>, 1>&

inline

Definition at line 208 of file smooth_periodic_function.hpp.

◆ f_pw_fft()

template<typename T >

auto & sirius::Smooth_periodic_function< T >::f_pw_fft ( int ig__ )

inline

Definition at line 213 of file smooth_periodic_function.hpp.

◆ f_0()

template<typename T >

auto sirius::Smooth_periodic_function< T >::f_0 ( ) const

inline

Return plane-wave coefficient for G=0 component.

Definition at line 219 of file smooth_periodic_function.hpp.

◆ spfft() [1/2]

template<typename T >

auto & sirius::Smooth_periodic_function< T >::spfft ( )

inline

Definition at line 229 of file smooth_periodic_function.hpp.

◆ spfft() [2/2]

template<typename T >

auto const & sirius::Smooth_periodic_function< T >::spfft ( ) const

inline

Definition at line 235 of file smooth_periodic_function.hpp.

◆ gvec()

template<typename T >

auto & sirius::Smooth_periodic_function< T >::gvec ( ) const

inline

Definition at line 241 of file smooth_periodic_function.hpp.

◆ gvec_fft()

template<typename T >

auto sirius::Smooth_periodic_function< T >::gvec_fft ( ) const

inline

Definition at line 247 of file smooth_periodic_function.hpp.

◆ fft_transform()

template<typename T >

void sirius::Smooth_periodic_function< T >::fft_transform ( int direction__ )

inline

Definition at line 252 of file smooth_periodic_function.hpp.

◆ gather_f_pw()

template<typename T >

auto sirius::Smooth_periodic_function< T >::gather_f_pw ( ) const

inline

Definition at line 287 of file smooth_periodic_function.hpp.

◆ scatter_f_pw()

template<typename T >

void sirius::Smooth_periodic_function< T >::scatter_f_pw ( std::vector< std::complex< T > > const & f_pw__ )

inline

Definition at line 297 of file smooth_periodic_function.hpp.

◆ operator+=()

template<typename T >

Smooth_periodic_function< T > & sirius::Smooth_periodic_function< T >::operator+= ( Smooth_periodic_function< T > const & rhs__ )

inline

Definition at line 303 of file smooth_periodic_function.hpp.

◆ operator*=()

template<typename T >

Smooth_periodic_function< T > & sirius::Smooth_periodic_function< T >::operator*= ( T alpha__ )

inline

Definition at line 319 of file smooth_periodic_function.hpp.

◆ checksum_rg()

template<typename T >

T sirius::Smooth_periodic_function< T >::checksum_rg ( ) const

inline

Definition at line 335 of file smooth_periodic_function.hpp.

◆ checksum_pw()

template<typename T >

auto sirius::Smooth_periodic_function< T >::checksum_pw ( ) const

inline

Definition at line 342 of file smooth_periodic_function.hpp.

◆ hash_f_pw()

template<typename T >

uint64_t sirius::Smooth_periodic_function< T >::hash_f_pw ( ) const

inline

Definition at line 349 of file smooth_periodic_function.hpp.

◆ hash_f_rg()

template<typename T >

uint64_t sirius::Smooth_periodic_function< T >::hash_f_rg ( ) const

inline

Definition at line 361 of file smooth_periodic_function.hpp.

Member Data Documentation

◆ spfft_

template<typename T >

fft::spfft_transform_type<T>* sirius::Smooth_periodic_function< T >::spfft_ {nullptr}

protected

FFT driver.

Definition at line 85 of file smooth_periodic_function.hpp.

◆ gvecp_

template<typename T >

std::shared_ptr<fft::Gvec_fft> sirius::Smooth_periodic_function< T >::gvecp_ {nullptr}

protected

Distribution of G-vectors.

Definition at line 88 of file smooth_periodic_function.hpp.

◆ f_rg_

template<typename T >

sddk::mdarray<T, 1> sirius::Smooth_periodic_function< T >::f_rg_

protected

Function on the regular real-space grid.

Definition at line 91 of file smooth_periodic_function.hpp.

◆ f_pw_local_

template<typename T >

sddk::mdarray<std::complex<T>, 1> sirius::Smooth_periodic_function< T >::f_pw_local_

protected

Local set of plane-wave expansion coefficients.

Definition at line 94 of file smooth_periodic_function.hpp.

◆ f_pw_fft_

template<typename T >

sddk::mdarray<std::complex<T>, 1> sirius::Smooth_periodic_function< T >::f_pw_fft_

protected

Storage of the PW coefficients for the FFT transformation.

Definition at line 97 of file smooth_periodic_function.hpp.

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

smooth_periodic_function.hpp

Public Member Functions

Protected Member Functions

Protected Attributes

Friends

Detailed Description

Constructor & Destructor Documentation

◆ Smooth_periodic_function() [1/2]

◆ Smooth_periodic_function() [2/2]

Member Function Documentation

◆ gather_f_pw_fft()

◆ zero()

◆ value() [1/2]

◆ value() [2/2]

◆ values() [1/2]

◆ values() [2/2]

◆ f_pw_local() [1/4]

◆ f_pw_local() [2/4]

◆ f_pw_local() [3/4]

◆ f_pw_local() [4/4]

◆ f_pw_fft()

◆ f_0()

◆ spfft() [1/2]

◆ spfft() [2/2]

◆ gvec()

◆ gvec_fft()

◆ fft_transform()

◆ gather_f_pw()

◆ scatter_f_pw()

◆ operator+=()

◆ operator*=()

◆ checksum_rg()

◆ checksum_pw()

◆ hash_f_pw()

◆ hash_f_rg()

Member Data Documentation

◆ spfft_

◆ gvecp_

◆ f_rg_

◆ f_pw_local_

◆ f_pw_fft_