Representation of the periodical function on the muffin-tin geometry. More...

#include <periodic_function.hpp>

Public Member Functions
	Periodic_function (Simulation_context const &ctx__, smooth_periodic_function_ptr_t< T > const *rg_ptr__=nullptr)
	Constructor for real-space FFT grid only (PP-PW case). More...

	Periodic_function (Simulation_context const &ctx__, std::function< lmax_t(int)> lmax__, splindex_block< atom_index_t > const spl_atoms__=nullptr, smooth_periodic_function_ptr_t< T > const rg_ptr__=nullptr, spheric_function_set_ptr_t< T > const *mt_ptr__=nullptr)
	Constructor for interstitial and muffin-tin parts (FP-LAPW case). More...

void	zero ()
	Zero the function. More...

Periodic_function< T > &	operator+= (Periodic_function< T > const &g__)
	Add the function. More...

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

std::tuple< T, T, std::vector< T > >	integrate () const
	Return total integral, interstitial contribution and muffin-tin contributions. More...

void	hdf5_write (std::string file_name__, std::string path__) const

void	hdf5_read (std::string file_name__, std::string path__, sddk::mdarray< int, 2 > const &gvec__)

T	value_rg (r3::vector< T > const &vc) const

T	value (r3::vector< T > const &vc)

auto const &	ctx () const

auto &	rg ()
	Return reference to regular space grid component. More...

auto const &	rg () const
	Return const reference to regular space grid component. More...

auto &	mt ()
	Return reference to spherical functions component. More...

auto const &	mt () const
	Return const reference to spherical functions component. More...

Private Member Functions
	Periodic_function (const Periodic_function< T > &src)=delete

Periodic_function< T > &	operator= (const Periodic_function< T > &src)=delete

Private Attributes
Simulation_context const &	ctx_
	Simulation contex. More...

Unit_cell const &	unit_cell_
	Alias to unit cell. More...

mpi::Communicator const &	comm_

Smooth_periodic_function< T >	rg_component_
	Regular space grid component of the periodic function. More...

Spheric_function_set< T, atom_index_t >	mt_component_
	Muffin-tin part of the periodic function. More...

fft::Gvec const &	gvec_
	Alias to G-vectors. More...

Detailed Description

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

Representation of the periodical function on the muffin-tin geometry.

Inside each muffin-tin the spherical expansion is used:

\[ f({\bf r}) = \sum_{\ell m} f_{\ell m}(r) Y_{\ell m}(\hat {\bf r}) \]

or

\[ f({\bf r}) = \sum_{\ell m} f_{\ell m}(r) R_{\ell m}(\hat {\bf r}) \]

In the interstitial region function is stored on the real-space grid or as a Fourier series:

\[ f({\bf r}) = \sum_{{\bf G}} f({\bf G}) e^{i{\bf G}{\bf r}} \]

Definition at line 51 of file periodic_function.hpp.

Constructor & Destructor Documentation

◆ Periodic_function() [1/2]

template<typename T >

sirius::Periodic_function< T >::Periodic_function	(	Simulation_context const &	ctx__,
		smooth_periodic_function_ptr_t< T > const *	rg_ptr__ = `nullptr`
	)

inline

Constructor for real-space FFT grid only (PP-PW case).

Definition at line 80 of file periodic_function.hpp.

◆ Periodic_function() [2/2]

template<typename T >

sirius::Periodic_function< T >::Periodic_function	(	Simulation_context const &	ctx__,
		std::function< lmax_t(int)>	lmax__,
		splindex_block< atom_index_t > const *	spl_atoms__ = `nullptr`,
		smooth_periodic_function_ptr_t< T > const *	rg_ptr__ = `nullptr`,
		spheric_function_set_ptr_t< T > const *	mt_ptr__ = `nullptr`
	)

inline

Constructor for interstitial and muffin-tin parts (FP-LAPW case).

Definition at line 90 of file periodic_function.hpp.

Member Function Documentation

◆ zero()

template<typename T >

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

inline

Zero the function.

Definition at line 104 of file periodic_function.hpp.

◆ operator+=()

template<typename T >

Periodic_function< T > & sirius::Periodic_function< T >::operator+= ( Periodic_function< T > const & g__ )

inline

Add the function.

Definition at line 111 of file periodic_function.hpp.

◆ operator*=()

template<typename T >

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

inline

Definition at line 123 of file periodic_function.hpp.

◆ integrate()

template<typename T >

std::tuple< T, T, std::vector< T > > sirius::Periodic_function< T >::integrate ( ) const

inline

Return total integral, interstitial contribution and muffin-tin contributions.

Definition at line 140 of file periodic_function.hpp.

◆ hdf5_write()

template<typename T >

void sirius::Periodic_function< T >::hdf5_write	(	std::string	file_name__,
		std::string	path__
	)		const

inline

Todo:: write and read distributed functions

Definition at line 179 of file periodic_function.hpp.

◆ hdf5_read()

template<typename T >

void sirius::Periodic_function< T >::hdf5_read	(	std::string	file_name__,
		std::string	path__,
		sddk::mdarray< int, 2 > const &	gvec__
	)

inline

Definition at line 194 of file periodic_function.hpp.

◆ value_rg()

template<typename T >

T sirius::Periodic_function< T >::value_rg ( r3::vector< T > const & vc ) const

inline

Definition at line 224 of file periodic_function.hpp.

◆ value()

template<typename T >

T sirius::Periodic_function< T >::value ( r3::vector< T > const & vc )

inline

Definition at line 235 of file periodic_function.hpp.

◆ ctx()

template<typename T >

auto const & sirius::Periodic_function< T >::ctx ( ) const

inline

Definition at line 257 of file periodic_function.hpp.

◆ rg() [1/2]

template<typename T >

auto & sirius::Periodic_function< T >::rg ( )

inline

Return reference to regular space grid component.

Definition at line 263 of file periodic_function.hpp.

◆ rg() [2/2]

template<typename T >

auto const & sirius::Periodic_function< T >::rg ( ) const

inline

Return const reference to regular space grid component.

Definition at line 269 of file periodic_function.hpp.

◆ mt() [1/2]

template<typename T >

auto & sirius::Periodic_function< T >::mt ( )

inline

Return reference to spherical functions component.

Definition at line 275 of file periodic_function.hpp.

◆ mt() [2/2]

template<typename T >

auto const & sirius::Periodic_function< T >::mt ( ) const

inline

Return const reference to spherical functions component.

Definition at line 281 of file periodic_function.hpp.

Member Data Documentation

◆ ctx_

template<typename T >

Simulation_context const& sirius::Periodic_function< T >::ctx_

private

Simulation contex.

Definition at line 56 of file periodic_function.hpp.

◆ unit_cell_

template<typename T >

Unit_cell const& sirius::Periodic_function< T >::unit_cell_

private

Alias to unit cell.

Definition at line 59 of file periodic_function.hpp.

◆ comm_

template<typename T >

mpi::Communicator const& sirius::Periodic_function< T >::comm_

private

Definition at line 61 of file periodic_function.hpp.

◆ rg_component_

template<typename T >

Smooth_periodic_function<T> sirius::Periodic_function< T >::rg_component_

private

Regular space grid component of the periodic function.

Definition at line 64 of file periodic_function.hpp.

◆ mt_component_

template<typename T >

Spheric_function_set<T, atom_index_t> sirius::Periodic_function< T >::mt_component_

private

Muffin-tin part of the periodic function.

Definition at line 67 of file periodic_function.hpp.

◆ gvec_

template<typename T >

fft::Gvec const& sirius::Periodic_function< T >::gvec_

private

Alias to G-vectors.

Definition at line 70 of file periodic_function.hpp.

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

periodic_function.hpp

Public Member Functions

Private Member Functions

Private Attributes

Detailed Description

Constructor & Destructor Documentation

◆ Periodic_function() [1/2]

◆ Periodic_function() [2/2]

Member Function Documentation

◆ zero()

◆ operator+=()

◆ operator*=()

◆ integrate()

◆ hdf5_write()

◆ hdf5_read()

◆ value_rg()

◆ value()

◆ ctx()

◆ rg() [1/2]

◆ rg() [2/2]

◆ mt() [1/2]

◆ mt() [2/2]

Member Data Documentation

◆ ctx_

◆ unit_cell_

◆ comm_

◆ rg_component_

◆ mt_component_

◆ gvec_