sirius::basis_functions_index Class Reference

A helper class to establish various index mappings for the atomic basis functions. More...

#include <basis_functions_index.hpp>

Public Member Functions
	basis_functions_index (radial_functions_index const &indexr__, bool expand_full_j__)
int	size () const
	Return total number of MT basis functions. More...
auto	size_aw () const
	Return size of AW part of basis functions in case of LAPW. More...
auto	size_lo () const
	Return size of local-orbital part of basis functions in case of LAPW. More...
int	index_by_l_m_order (int l, int m, int order) const
int	index_by_lm_order (int lm, int order) const
int	index_of (rf_index idxrf__) const
auto const &	operator[] (int i) const
	Return descriptor of the given basis function. More...
auto	begin () const
auto	end () const
auto const &	indexr () const

Private Attributes
std::vector< basis_function_index_descriptor >	vbd_
sddk::mdarray< int, 2 >	index_by_lm_order_
int	offset_lo_ {-1}
std::vector< int >	offset_
radial_functions_index	indexr_

Detailed Description

A helper class to establish various index mappings for the atomic basis functions.

Atomic basis function is a radial function multiplied by a spherical harmonic:

\[ \phi_{\ell m \nu}({\bf r}) = f_{\ell \nu}(r) Y_{\ell m}(\hat {\bf r}) \]

Multiple radial functions for each \( \ell \) channel are allowed. This is reflected by the \( \nu \) index and called "order".

Definition at line 68 of file basis_functions_index.hpp.

Constructor & Destructor Documentation

basis_functions_index() [1/2]

sirius::basis_functions_index::basis_functions_index ( )

inline

Definition at line 82 of file basis_functions_index.hpp.

basis_functions_index() [2/2]

sirius::basis_functions_index::basis_functions_index ( radial_functions_index const &  indexr__, bool  expand_full_j__  )

inline

Definition at line 86 of file basis_functions_index.hpp.

Member Function Documentation

size()

int sirius::basis_functions_index::size ( ) const

inline

Return total number of MT basis functions.

Definition at line 132 of file basis_functions_index.hpp.

size_aw()

auto sirius::basis_functions_index::size_aw ( ) const

inline

Return size of AW part of basis functions in case of LAPW.

Definition at line 138 of file basis_functions_index.hpp.

size_lo()

auto sirius::basis_functions_index::size_lo ( ) const

inline

Return size of local-orbital part of basis functions in case of LAPW.

Definition at line 148 of file basis_functions_index.hpp.

index_by_l_m_order()

int sirius::basis_functions_index::index_by_l_m_order ( int  l, int  m, int  order  ) const

inline

Definition at line 157 of file basis_functions_index.hpp.

index_by_lm_order()

int sirius::basis_functions_index::index_by_lm_order ( int  lm, int  order  ) const

inline

Definition at line 162 of file basis_functions_index.hpp.

index_of()

int sirius::basis_functions_index::index_of ( rf_index  idxrf__ ) const

inline

Definition at line 167 of file basis_functions_index.hpp.

operator[]()

auto const & sirius::basis_functions_index::operator[] ( int  i ) const

inline

Return descriptor of the given basis function.

Definition at line 173 of file basis_functions_index.hpp.

begin()

auto sirius::basis_functions_index::begin ( ) const

inline

Definition at line 179 of file basis_functions_index.hpp.

end()

auto sirius::basis_functions_index::end ( ) const

inline

Definition at line 184 of file basis_functions_index.hpp.

indexr()

auto const & sirius::basis_functions_index::indexr ( ) const

inline

Definition at line 189 of file basis_functions_index.hpp.

Member Data Documentation

vbd_

std::vector<basis_function_index_descriptor> sirius::basis_functions_index::vbd_

private

Definition at line 71 of file basis_functions_index.hpp.

index_by_lm_order_

sddk::mdarray<int, 2> sirius::basis_functions_index::index_by_lm_order_

private

Definition at line 73 of file basis_functions_index.hpp.

offset_lo_

int sirius::basis_functions_index::offset_lo_ {-1}

private

Definition at line 75 of file basis_functions_index.hpp.

offset_

std::vector<int> sirius::basis_functions_index::offset_

private

Definition at line 77 of file basis_functions_index.hpp.

indexr_

radial_functions_index sirius::basis_functions_index::indexr_

private

Definition at line 79 of file basis_functions_index.hpp.

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

• basis_functions_index.hpp