Wave-functions representation. More...

#include <wave_functions.hpp>

Inherits sirius::wf::Wave_functions_mt< T >.

Public Member Functions
	Wave_functions (std::shared_ptr< fft::Gvec > gkvec__, num_mag_dims num_md__, num_bands num_wf__, sddk::memory_t default_mem__)
	Constructor for pure plane-wave functions. More...

	Wave_functions (std::shared_ptr< fft::Gvec > gkvec__, std::vector< int > num_mt_coeffs__, num_mag_dims num_md__, num_bands num_wf__, sddk::memory_t default_mem__)
	Constructor for wave-functions with plane-wave and muffin-tin parts (LAPW case). More...

auto &	pw_coeffs (int ig__, spin_index ispn__, band_index i__)
	Return reference to the plane-wave coefficient for a given plane-wave, spin and band indices. More...

auto &	pw_coeffs (spin_index ispn__)

const auto &	pw_coeffs (spin_index ispn__) const

auto	grid_layout_pw (spin_index ispn__, band_range b__) const
	Return COSTA layout for the plane-wave part for a given spin index and band range. More...

auto const &	gkvec () const

auto	gkvec_sptr () const

auto	checksum_pw (sddk::memory_t mem__, spin_index s__, band_range b__) const

auto	checksum (sddk::memory_t mem__, spin_index s__, band_range b__) const

auto	checksum (sddk::memory_t mem__, band_range b__) const

Public Member Functions inherited from sirius::wf::Wave_functions_mt< T >
	Wave_functions_mt ()
	Constructor. More...

	Wave_functions_mt (mpi::Communicator const &comm__, std::vector< int > num_mt_coeffs__, num_mag_dims num_md__, num_bands num_wf__, sddk::memory_t default_mem__, int num_pw__=0)
	Constructor. More...

auto &	mt_coeffs (int xi__, atom_index_t::local ia__, spin_index ispn__, band_index i__)
	Return reference to the coefficient by atomic orbital index, atom, spin and band indices. More...

auto const &	mt_coeffs (int xi__, atom_index_t::local ia__, spin_index ispn__, band_index i__) const
	Return const reference to the coefficient by atomic orbital index, atom, spin and band indices. More...

std::complex< T > const *	at (sddk::memory_t mem__, int xi__, atom_index_t::local ia__, spin_index s__, band_index b__) const
	Return const pointer to the coefficient by atomic orbital index, atom, spin and band indices. More...

auto	at (sddk::memory_t mem__, int xi__, atom_index_t::local ia__, spin_index s__, band_index b__)
	Return pointer to the coefficient by atomic orbital index, atom, spin and band indices. More...

auto const &	spl_num_atoms () const
	Return a split index for the number of atoms. More...

void	copy_mt_to (sddk::memory_t mem__, spin_index s__, band_range br__)
	Copy muffin-tin coefficients to host or GPU memory. More...

auto	grid_layout_mt (spin_index ispn__, band_range b__)
	Return COSTA layout for the muffin-tin part for a given spin index and band range. More...

auto	checksum_mt (sddk::memory_t mem__, spin_index s__, band_range br__) const
	Compute checksum of the muffin-tin coefficients. More...

auto	num_mt_coeffs () const
	Return vector of muffin-tin coefficients for all atoms. More...

auto const &	comm () const
	Return const reference to the communicator. More...

auto const &	mt_coeffs_distr () const

Public Member Functions inherited from sirius::wf::Wave_functions_base< T >
	Wave_functions_base ()
	Constructor. More...

	Wave_functions_base (int num_pw__, int num_mt__, num_mag_dims num_md__, num_bands num_wf__, sddk::memory_t default_mem__)
	Constructor. More...

auto	memory_guard (sddk::memory_t mem__, wf::copy_to copy_to__=copy_to::none) const
	Return an instance of the memory guard. More...

auto	num_sc () const
	Return number of spin components. More...

auto	num_md () const
	Return number of magnetic dimensions. More...

auto	num_wf () const
	Return number of wave-functions. More...

auto	ld () const
	Return leading dimensions of the wave-functions coefficients array. More...

auto	actual_spin_index (spin_index s__) const
	Return the actual spin index of the wave-functions. More...

void	zero (sddk::memory_t mem__, spin_index s__, band_range br__)
	Zero a spin component of the wave-functions in a band range. More...

void	zero (sddk::memory_t mem__)
	Zero all wave-functions. More...

std::complex< T > const *	at (sddk::memory_t mem__, int i__, spin_index s__, band_index b__) const
	Return const pointer to the wave-function coefficient at a given index, spin and band. More...

auto	at (sddk::memory_t mem__, int i__, spin_index s__, band_index b__)
	Return pointer to the wave-function coefficient at a given index, spin and band. More...

void	allocate (sddk::memory_t mem__)
	Allocate wave-functions. More...

void	deallocate (sddk::memory_t mem__)
	Deallocate wave-functions. More...

void	copy_to (sddk::memory_t mem__)
	Copy date to host or device. More...

Private Attributes
std::shared_ptr< fft::Gvec >	gkvec_
	Pointer to G+k- vectors object. More...

Additional Inherited Members
Protected Member Functions inherited from sirius::wf::Wave_functions_mt< T >
	Wave_functions_mt (mpi::Communicator const &comm__, num_mag_dims num_md__, num_bands num_wf__, sddk::memory_t default_mem__, int num_pw__)
	Construct without muffin-tin part. More...

Static Protected Member Functions inherited from sirius::wf::Wave_functions_mt< T >
static int	get_local_num_mt_coeffs (std::vector< int > num_mt_coeffs__, mpi::Communicator const &comm__)
	Calculate the local number of muffin-tin coefficients. More...

Protected Attributes inherited from sirius::wf::Wave_functions_mt< T >
mpi::Communicator const &	comm_
	Communicator that is used to split atoms between MPI ranks. More...

int	num_atoms_ {0}
	Total number of atoms. More...

splindex_block< atom_index_t >	spl_num_atoms_
	Distribution of atoms between MPI ranks. More...

mpi::block_data_descriptor	mt_coeffs_distr_
	Local size of muffin-tin coefficients for each rank. More...

std::vector< int >	offset_in_local_mt_coeffs_
	Local offset in the block of MT coefficients for current rank. More...

std::vector< int >	num_mt_coeffs_
	Numbef of muffin-tin coefficients for each atom. More...

Protected Attributes inherited from sirius::wf::Wave_functions_base< T >
int	num_pw_ {0}
	Local number of plane-wave coefficients. More...

int	num_mt_ {0}
	Local number of muffin-tin coefficients. More...

num_mag_dims	num_md_ {0}
	Number of magnetic dimensions (0, 1, or 3). More...

num_bands	num_wf_ {0}
	Total number of wave-functions. More...

num_spins	num_sc_ {0}
	Number of spin components (1 or 2). More...

std::array< sddk::mdarray< std::complex< T >, 2 >, 2 >	data_
	Data storage for the wave-functions. More...

Detailed Description

template<typename T>
class sirius::wf::Wave_functions< T >

Wave-functions representation.

Wave-functions consist of two parts: plane-wave part and mufin-tin part. Wave-functions have one or two spin components. In case of collinear magnetism each component represents a pure (up- or dn-) spinor state and they are independent. In non-collinear case the two components represent a full spinor state.

Template Parameters

T	Precision type of the wave-functions (double or float).

Definition at line 690 of file wave_functions.hpp.

Constructor & Destructor Documentation

◆ Wave_functions() [1/2]

template<typename T >

sirius::wf::Wave_functions< T >::Wave_functions	(	std::shared_ptr< fft::Gvec >	gkvec__,
		num_mag_dims	num_md__,
		num_bands	num_wf__,
		sddk::memory_t	default_mem__
	)

inline

Constructor for pure plane-wave functions.

Definition at line 697 of file wave_functions.hpp.

◆ Wave_functions() [2/2]

template<typename T >

sirius::wf::Wave_functions< T >::Wave_functions	(	std::shared_ptr< fft::Gvec >	gkvec__,
		std::vector< int >	num_mt_coeffs__,
		num_mag_dims	num_md__,
		num_bands	num_wf__,
		sddk::memory_t	default_mem__
	)

inline

Constructor for wave-functions with plane-wave and muffin-tin parts (LAPW case).

Definition at line 704 of file wave_functions.hpp.

Member Function Documentation

◆ pw_coeffs() [1/3]

template<typename T >

auto & sirius::wf::Wave_functions< T >::pw_coeffs	(	int	ig__,
		spin_index	ispn__,
		band_index	i__
	)

inline

Return reference to the plane-wave coefficient for a given plane-wave, spin and band indices.

Definition at line 713 of file wave_functions.hpp.

◆ pw_coeffs() [2/3]

template<typename T >

auto & sirius::wf::Wave_functions< T >::pw_coeffs ( spin_index ispn__ )

inline

Definition at line 718 of file wave_functions.hpp.

◆ pw_coeffs() [3/3]

template<typename T >

const auto & sirius::wf::Wave_functions< T >::pw_coeffs ( spin_index ispn__ ) const

inline

Definition at line 723 of file wave_functions.hpp.

◆ grid_layout_pw()

template<typename T >

auto sirius::wf::Wave_functions< T >::grid_layout_pw	(	spin_index	ispn__,
		band_range	b__
	)		const

inline

Return COSTA layout for the plane-wave part for a given spin index and band range.

Definition at line 730 of file wave_functions.hpp.

◆ gkvec()

template<typename T >

auto const & sirius::wf::Wave_functions< T >::gkvec ( ) const

inline

Definition at line 754 of file wave_functions.hpp.

◆ gkvec_sptr()

template<typename T >

auto sirius::wf::Wave_functions< T >::gkvec_sptr ( ) const

inline

Definition at line 760 of file wave_functions.hpp.

◆ checksum_pw()

template<typename T >

auto sirius::wf::Wave_functions< T >::checksum_pw	(	sddk::memory_t	mem__,
		spin_index	s__,
		band_range	b__
	)		const

inline

Definition at line 765 of file wave_functions.hpp.

◆ checksum() [1/2]

template<typename T >

auto sirius::wf::Wave_functions< T >::checksum	(	sddk::memory_t	mem__,
		spin_index	s__,
		band_range	b__
	)		const

inline

Definition at line 784 of file wave_functions.hpp.

◆ checksum() [2/2]

template<typename T >

auto sirius::wf::Wave_functions< T >::checksum	(	sddk::memory_t	mem__,
		band_range	b__
	)		const

inline

Definition at line 789 of file wave_functions.hpp.

Member Data Documentation

◆ gkvec_

template<typename T >

std::shared_ptr<fft::Gvec> sirius::wf::Wave_functions< T >::gkvec_

private

Pointer to G+k- vectors object.

Definition at line 694 of file wave_functions.hpp.

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

wave_functions.hpp

Public Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ Wave_functions() [1/2]

◆ Wave_functions() [2/2]

Member Function Documentation

◆ pw_coeffs() [1/3]

◆ pw_coeffs() [2/3]

◆ pw_coeffs() [3/3]

◆ grid_layout_pw()

◆ gkvec()

◆ gkvec_sptr()

◆ checksum_pw()

◆ checksum() [1/2]

◆ checksum() [2/2]

Member Data Documentation

◆ gkvec_