Base class for beta-projectors, gradient of beta-projectors and strain derivatives of beta-projectors. More...

#include <beta_projectors_base.hpp>

Inherited by sirius::Beta_projectors< T >, sirius::Beta_projectors_gradient< T >, and sirius::Beta_projectors_strain_deriv< T >.

Public Member Functions
	Beta_projectors_base (Simulation_context &ctx__, fft::Gvec const &gkvec__, int N__)

Beta_projector_generator< T >	make_generator () const

Beta_projector_generator< T >	make_generator (sddk::device_t pu) const

Beta_projector_generator< T >	make_generator (sddk::memory_t mem) const

auto const &	ctx () const

auto	num_gkvec_loc () const

int	num_total_beta () const

int	num_comp () const

auto const &	unit_cell () const

auto &	pw_coeffs_t (int ig__, int n__, int j__)

auto	pw_coeffs_t (int j__)

auto const &	pw_coeffs_a () const

int	num_beta_t () const

int	num_chunks () const

int	max_num_beta () const

int	nrows () const

const mpi::Communicator &	comm () const

Protected Member Functions
void	split_in_chunks ()
	Split beta-projectors into chunks. More...

Protected Attributes
Simulation_context &	ctx_

fft::Gvec const &	gkvec_
	List of G+k vectors. More...

sddk::mdarray< double, 2 >	gkvec_coord_
	Coordinates of G+k vectors used by GPU kernel. More...

int	N_
	Number of different components: 1 for beta-projectors, 3 for gradient, 9 for strain derivatives. More...

sddk::mdarray< std::complex< T >, 3 >	pw_coeffs_t_
	Phase-factor independent coefficients of \|beta> functions for atom types. More...

bool	reallocate_pw_coeffs_t_on_gpu_ {true}

sddk::matrix< std::complex< T > >	pw_coeffs_a_
	Set of beta PW coefficients for a chunk of atoms. More...

sddk::matrix< std::complex< T > >	beta_pw_all_atoms_
	Set of beta PW coefficients for all atoms. More...

std::vector< beta_chunk_t >	beta_chunks_

int	max_num_beta_

int	num_total_beta_
	total number of beta-projectors (=number of columns) More...

int	num_beta_t_
	Total number of beta-projectors among atom types. More...

Detailed Description

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

Base class for beta-projectors, gradient of beta-projectors and strain derivatives of beta-projectors.

Template Parameters

T	Precision of beta-projectors (float or double).

Definition at line 282 of file beta_projectors_base.hpp.

Constructor & Destructor Documentation

◆ Beta_projectors_base()

template<typename T >

sirius::Beta_projectors_base< T >::Beta_projectors_base	(	Simulation_context &	ctx__,
		fft::Gvec const &	gkvec__,
		int	N__
	)

Definition at line 222 of file beta_projectors_base.cpp.

Member Function Documentation

◆ split_in_chunks()

template<typename T >

void sirius::Beta_projectors_base< T >::split_in_chunks

protected

Split beta-projectors into chunks.

Definition at line 139 of file beta_projectors_base.cpp.

◆ make_generator() [1/3]

template<typename T >

Beta_projector_generator< T > sirius::Beta_projectors_base< T >::make_generator ( ) const

inline

Definition at line 323 of file beta_projectors_base.hpp.

◆ make_generator() [2/3]

template<typename T >

Beta_projector_generator< T > sirius::Beta_projectors_base< T >::make_generator ( sddk::device_t pu ) const

inline

Definition at line 328 of file beta_projectors_base.hpp.

◆ make_generator() [3/3]

template<typename T >

Beta_projector_generator< T > sirius::Beta_projectors_base< T >::make_generator ( sddk::memory_t mem ) const

inline

Definition at line 334 of file beta_projectors_base.hpp.

◆ ctx()

template<typename T >

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

inline

Definition at line 343 of file beta_projectors_base.hpp.

◆ num_gkvec_loc()

template<typename T >

auto sirius::Beta_projectors_base< T >::num_gkvec_loc ( ) const

inline

Definition at line 348 of file beta_projectors_base.hpp.

◆ num_total_beta()

template<typename T >

int sirius::Beta_projectors_base< T >::num_total_beta ( ) const

inline

Definition at line 353 of file beta_projectors_base.hpp.

◆ num_comp()

template<typename T >

int sirius::Beta_projectors_base< T >::num_comp ( ) const

inline

Definition at line 358 of file beta_projectors_base.hpp.

◆ unit_cell()

template<typename T >

auto const & sirius::Beta_projectors_base< T >::unit_cell ( ) const

inline

Definition at line 363 of file beta_projectors_base.hpp.

◆ pw_coeffs_t() [1/2]

template<typename T >

auto & sirius::Beta_projectors_base< T >::pw_coeffs_t	(	int	ig__,
		int	n__,
		int	j__
	)

inline

Definition at line 368 of file beta_projectors_base.hpp.

◆ pw_coeffs_t() [2/2]

template<typename T >

auto sirius::Beta_projectors_base< T >::pw_coeffs_t ( int j__ )

inline

Definition at line 373 of file beta_projectors_base.hpp.

◆ pw_coeffs_a()

template<typename T >

auto const & sirius::Beta_projectors_base< T >::pw_coeffs_a ( ) const

inline

Definition at line 378 of file beta_projectors_base.hpp.

◆ num_beta_t()

template<typename T >

int sirius::Beta_projectors_base< T >::num_beta_t ( ) const

inline

Definition at line 383 of file beta_projectors_base.hpp.

◆ num_chunks()

template<typename T >

int sirius::Beta_projectors_base< T >::num_chunks ( ) const

inline

Definition at line 388 of file beta_projectors_base.hpp.

◆ max_num_beta()

template<typename T >

int sirius::Beta_projectors_base< T >::max_num_beta ( ) const

inline

Definition at line 393 of file beta_projectors_base.hpp.

◆ nrows()

template<typename T >

int sirius::Beta_projectors_base< T >::nrows ( ) const

inline

Definition at line 398 of file beta_projectors_base.hpp.

◆ comm()

template<typename T >

const mpi::Communicator & sirius::Beta_projectors_base< T >::comm ( ) const

inline

Definition at line 403 of file beta_projectors_base.hpp.

Member Data Documentation

◆ ctx_

template<typename T >

Simulation_context& sirius::Beta_projectors_base< T >::ctx_

protected

Definition at line 285 of file beta_projectors_base.hpp.

◆ gkvec_

template<typename T >

fft::Gvec const& sirius::Beta_projectors_base< T >::gkvec_

protected

List of G+k vectors.

Definition at line 288 of file beta_projectors_base.hpp.

◆ gkvec_coord_

template<typename T >

sddk::mdarray<double, 2> sirius::Beta_projectors_base< T >::gkvec_coord_

protected

Coordinates of G+k vectors used by GPU kernel.

Definition at line 291 of file beta_projectors_base.hpp.

◆ N_

template<typename T >

int sirius::Beta_projectors_base< T >::N_

protected

Number of different components: 1 for beta-projectors, 3 for gradient, 9 for strain derivatives.

Definition at line 294 of file beta_projectors_base.hpp.

◆ pw_coeffs_t_

template<typename T >

sddk::mdarray<std::complex<T>, 3> sirius::Beta_projectors_base< T >::pw_coeffs_t_

protected

Phase-factor independent coefficients of |beta> functions for atom types.

Definition at line 297 of file beta_projectors_base.hpp.

◆ reallocate_pw_coeffs_t_on_gpu_

template<typename T >

bool sirius::Beta_projectors_base< T >::reallocate_pw_coeffs_t_on_gpu_ {true}

protected

Definition at line 299 of file beta_projectors_base.hpp.

◆ pw_coeffs_a_

template<typename T >

sddk::matrix<std::complex<T> > sirius::Beta_projectors_base< T >::pw_coeffs_a_

protected

Set of beta PW coefficients for a chunk of atoms.

Definition at line 302 of file beta_projectors_base.hpp.

◆ beta_pw_all_atoms_

template<typename T >

sddk::matrix<std::complex<T> > sirius::Beta_projectors_base< T >::beta_pw_all_atoms_

protected

Set of beta PW coefficients for all atoms.

Definition at line 305 of file beta_projectors_base.hpp.

◆ beta_chunks_

template<typename T >

std::vector<beta_chunk_t> sirius::Beta_projectors_base< T >::beta_chunks_

protected

Definition at line 307 of file beta_projectors_base.hpp.

◆ max_num_beta_

template<typename T >

int sirius::Beta_projectors_base< T >::max_num_beta_

protected

Definition at line 309 of file beta_projectors_base.hpp.

◆ num_total_beta_

template<typename T >

int sirius::Beta_projectors_base< T >::num_total_beta_

protected

total number of beta-projectors (=number of columns)

Definition at line 312 of file beta_projectors_base.hpp.

◆ num_beta_t_

template<typename T >

int sirius::Beta_projectors_base< T >::num_beta_t_

protected

Total number of beta-projectors among atom types.

Definition at line 315 of file beta_projectors_base.hpp.

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

Public Member Functions

Protected Member Functions

Protected Attributes

Detailed Description

Constructor & Destructor Documentation

◆ Beta_projectors_base()

Member Function Documentation

◆ split_in_chunks()

◆ make_generator() [1/3]

◆ make_generator() [2/3]

◆ make_generator() [3/3]

◆ ctx()

◆ num_gkvec_loc()

◆ num_total_beta()

◆ num_comp()

◆ unit_cell()

◆ pw_coeffs_t() [1/2]

◆ pw_coeffs_t() [2/2]

◆ pw_coeffs_a()

◆ num_beta_t()

◆ num_chunks()

◆ max_num_beta()

◆ nrows()

◆ comm()

Member Data Documentation

◆ ctx_

◆ gkvec_

◆ gkvec_coord_

◆ N_

◆ pw_coeffs_t_

◆ reallocate_pw_coeffs_t_on_gpu_

◆ pw_coeffs_a_

◆ beta_pw_all_atoms_

◆ beta_chunks_

◆ max_num_beta_

◆ num_total_beta_

◆ num_beta_t_