q3::Matrix< T > Class Template Reference

#include <matrix.hpp>

Public Member Functions
	Matrix ()
	Matrix (size_t rows, size_t cols, const T &initial_value=T())
void	assign (size_t rows, size_t cols, const T &initial_value)
size_t	cols () const
T *	data ()
	Returns the underlying flat data pointer.
const T *	data () const
bool	empty () const
T &	operator() (size_t row_index, size_t column_index)
	2D indexing operator
const T &	operator() (size_t row_index, size_t column_index) const
T *	operator[] (size_t row_index)
	Access row row_index. Allows matrix[row_index][column_index] syntax to remain valid.
const T *	operator[] (size_t row_index) const
std::vector< T > &	raw ()
	Returns raw vector (useful for MPI calls that need contiguous block)
const std::vector< T > &	raw () const
void	resize (size_t rows, size_t cols)
	Resizes the matrix, invalidating previous content structure if dimensions change.
void	resize (size_t rows, size_t cols, const T &initial_value)
size_t	rows () const
size_t	size () const
	Returns the number of rows (to mimic outer std::vector::size())

Detailed Description

template<typename T>
class q3::Matrix< T >

A simple, contiguous 2D array class to replace std::vector<std::vector<T>>. This prevents memory fragmentation and improves cache locality in HPC contexts.

Definition at line 13 of file matrix.hpp.

Constructor & Destructor Documentation

Matrix() [1/2]

template<typename T >

q3::Matrix< T >::Matrix ( )

inline

Definition at line 20 of file matrix.hpp.

Matrix() [2/2]

template<typename T >

q3::Matrix< T >::Matrix ( size_t  rows, size_t  cols, const T &  initial_value = T()  )

inline

Definition at line 22 of file matrix.hpp.

Member Function Documentation

assign()

template<typename T >

void q3::Matrix< T >::assign ( size_t  rows, size_t  cols, const T &  initial_value  )

inline

Definition at line 38 of file matrix.hpp.

Referenced by q3::NormConservingPlanewaveChargeDensity::initialize_projector_overlap_coefficients(), and q3::UltrasoftPlanewavePseudopotentialKohnShamSCFIterator::reset_projector_overlap_coefficients().

cols()

template<typename T >

size_t q3::Matrix< T >::cols ( ) const

inline

Definition at line 65 of file matrix.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::global_eigenvalues(), q3::NormConservingPlanewaveChargeDensity::reset_projector_overlap_coefficients(), and q3::PlanewavePseudopotentialKohnShamSCFIterator::write_checkpoints().

data() [1/2]

template<typename T >

T * q3::Matrix< T >::data ( )

inline

Returns the underlying flat data pointer.

Definition at line 75 of file matrix.hpp.

Referenced by q3::PlanewavePseudopotentialKohnShamSCFIterator::accumulate_hubbard_occupation_and_potential(), q3::UltrasoftPseudopotentialOverlapOperator::apply(), q3::UltrasoftPseudopotentialOverlapOperator::apply_batch(), q3::HubbardForceCalculator::compute(), q3::NonlocalPseudopotentialForceCalculator::compute(), q3::GPUPlanewaveHamiltonianApplicator::prepare_kpoint(), and q3::NormConservingPlanewaveWavefunctionInitializer::rotate_wavefunctions().

data() [2/2]

template<typename T >

const T * q3::Matrix< T >::data ( ) const

inline

Definition at line 78 of file matrix.hpp.

empty()

template<typename T >

bool q3::Matrix< T >::empty ( ) const

inline

Definition at line 90 of file matrix.hpp.

Referenced by q3::NormConservingPlanewaveForceCalculator::compute(), and q3::GPUPlanewaveHamiltonianApplicator::prepare_kpoint().

operator()() [1/2]

template<typename T >

T & q3::Matrix< T >::operator() ( size_t  row_index, size_t  column_index  )

inline

2D indexing operator

Definition at line 54 of file matrix.hpp.

operator()() [2/2]

template<typename T >

const T & q3::Matrix< T >::operator() ( size_t  row_index, size_t  column_index  ) const

inline

Definition at line 58 of file matrix.hpp.

operator[]() [1/2]

template<typename T >

T * q3::Matrix< T >::operator[] ( size_t  row_index )

inline

Access row row_index. Allows matrix[row_index][column_index] syntax to remain valid.

Definition at line 45 of file matrix.hpp.

operator[]() [2/2]

template<typename T >

const T * q3::Matrix< T >::operator[] ( size_t  row_index ) const

inline

Definition at line 49 of file matrix.hpp.

raw() [1/2]

template<typename T >

std::vector< T > & q3::Matrix< T >::raw ( )

inline

Returns raw vector (useful for MPI calls that need contiguous block)

Definition at line 83 of file matrix.hpp.

Referenced by q3::UltrasoftPlanewavePseudopotentialKohnShamSCFIterator::accumulate_projector_overlaps(), q3::PawPlanewavePseudopotentialKohnShamSCFIterator::damp_towards_previous(), and q3::PlanewaveKohnShamSCFIterator::global_eigenvalues().

raw() [2/2]

template<typename T >

const std::vector< T > & q3::Matrix< T >::raw ( ) const

inline

Definition at line 86 of file matrix.hpp.

resize() [1/2]

template<typename T >

void q3::Matrix< T >::resize ( size_t  rows, size_t  cols  )

inline

Resizes the matrix, invalidating previous content structure if dimensions change.

Definition at line 26 of file matrix.hpp.

Referenced by q3::compute_kleinman_bylander_projectors().

resize() [2/2]

template<typename T >

void q3::Matrix< T >::resize ( size_t  rows, size_t  cols, const T &  initial_value  )

inline

Definition at line 32 of file matrix.hpp.

rows()

template<typename T >

size_t q3::Matrix< T >::rows ( ) const

inline

Definition at line 62 of file matrix.hpp.

Referenced by q3::PlanewaveBlochOverlapCalculator::add_augmentation_contribution(), q3::UltrasoftPseudopotentialOverlapOperator::apply(), q3::UltrasoftPseudopotentialOverlapOperator::apply_batch(), q3::assemble_global_eigenvalues_at_kpoints(), q3::GPUPlanewaveHamiltonianApplicator::prepare_kpoint(), q3::NormConservingPlanewaveChargeDensity::reset_projector_overlap_coefficients(), and q3::PlanewavePseudopotentialKohnShamSCFIterator::write_checkpoints().

size()

template<typename T >

size_t q3::Matrix< T >::size ( ) const

inline

Returns the number of rows (to mimic outer std::vector::size())

Definition at line 70 of file matrix.hpp.

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

• src/layer_0_core/types/matrix.hpp