votca::xtp::GridBox Class Reference

#include <gridbox.h>

Collaboration diagram for votca::xtp::GridBox:

Public Member Functions
void	FindSignificantShells (const AOBasis &basis)
AOShell::AOValues	CalcAOValues (const Eigen::Vector3d &point) const
const std::vector< Eigen::Vector3d > &	getGridPoints () const
const std::vector< double > &	getGridWeights () const
const std::vector< const AOShell * > &	getShells () const
const std::vector< GridboxRange > &	getAOranges () const
Index	size () const
Index	Shellsize () const
Index	Matrixsize () const
void	addGridBox (const GridBox &box)
void	addGridPoint (const GridContainers::Cartesian_gridpoint &point)
void	addShell (const AOShell *shell)
void	PrepareForIntegration ()
Eigen::MatrixXd	ReadFromBigMatrix (const Eigen::MatrixXd &bigmatrix) const
Eigen::VectorXd	ReadFromBigVector (const Eigen::VectorXd &bigvector) const
void	AddtoBigMatrix (Eigen::MatrixXd &bigmatrix, const Eigen::MatrixXd &smallmatrix) const

Static Public Member Functions
static bool	compareGridboxes (GridBox &box1, GridBox &box2)

Private Attributes
Index	matrix_size = 0
std::vector< GridboxRange >	aoranges
std::vector< GridboxRange >	ranges
std::vector< GridboxRange >	inv_ranges
std::vector< Eigen::Vector3d >	grid_pos
std::vector< const AOShell * >	significant_shells
std::vector< double >	weights

Detailed Description

Definition at line 35 of file gridbox.h.

Member Function Documentation

addGridBox()

void votca::xtp::GridBox::addGridBox ( const GridBox &  box )

inline

Definition at line 57 of file gridbox.h.

addGridPoint()

void votca::xtp::GridBox::addGridPoint ( const GridContainers::Cartesian_gridpoint &  point )

inline

Definition at line 63 of file gridbox.h.

addShell()

void votca::xtp::GridBox::addShell ( const AOShell *  shell )

inline

Definition at line 68 of file gridbox.h.

AddtoBigMatrix()

void votca::xtp::GridBox::AddtoBigMatrix	(	Eigen::MatrixXd &	bigmatrix,
		const Eigen::MatrixXd &	smallmatrix
	)		const

Definition at line 55 of file gridbox.cc.

CalcAOValues()

AOShell::AOValues votca::xtp::GridBox::CalcAOValues

(

const Eigen::Vector3d &

point

)

const

Definition at line 44 of file gridbox.cc.

compareGridboxes()

static bool votca::xtp::GridBox::compareGridboxes ( GridBox &  box1, GridBox &  box2  )

inlinestatic

Definition at line 82 of file gridbox.h.

FindSignificantShells()

void votca::xtp::GridBox::FindSignificantShells

(

const AOBasis &

basis

)

Definition at line 27 of file gridbox.cc.

getAOranges()

const std::vector< GridboxRange > & votca::xtp::GridBox::getAOranges ( ) const

inline

Definition at line 49 of file gridbox.h.

getGridPoints()

const std::vector< Eigen::Vector3d > & votca::xtp::GridBox::getGridPoints ( ) const

inline

Definition at line 41 of file gridbox.h.

getGridWeights()

const std::vector< double > & votca::xtp::GridBox::getGridWeights ( ) const

inline

Definition at line 43 of file gridbox.h.

getShells()

const std::vector< const AOShell * > & votca::xtp::GridBox::getShells ( ) const

inline

Definition at line 45 of file gridbox.h.

Matrixsize()

Index votca::xtp::GridBox::Matrixsize ( ) const

inline

Definition at line 55 of file gridbox.h.

PrepareForIntegration()

void votca::xtp::GridBox::PrepareForIntegration

(

)

Definition at line 92 of file gridbox.cc.

ReadFromBigMatrix()

Eigen::MatrixXd votca::xtp::GridBox::ReadFromBigMatrix

(

const Eigen::MatrixXd &

bigmatrix

)

const

Definition at line 68 of file gridbox.cc.

ReadFromBigVector()

Eigen::VectorXd votca::xtp::GridBox::ReadFromBigVector

(

const Eigen::VectorXd &

bigvector

)

const

Definition at line 82 of file gridbox.cc.

Shellsize()

Index votca::xtp::GridBox::Shellsize ( ) const

inline

Definition at line 53 of file gridbox.h.

size()

Index votca::xtp::GridBox::size ( ) const

inline

Definition at line 51 of file gridbox.h.

Member Data Documentation

aoranges

std::vector<GridboxRange> votca::xtp::GridBox::aoranges

private

Definition at line 99 of file gridbox.h.

grid_pos

std::vector<Eigen::Vector3d> votca::xtp::GridBox::grid_pos

private

Definition at line 102 of file gridbox.h.

inv_ranges

std::vector<GridboxRange> votca::xtp::GridBox::inv_ranges

private

Definition at line 101 of file gridbox.h.

matrix_size

Index votca::xtp::GridBox::matrix_size = 0

private

Definition at line 98 of file gridbox.h.

ranges

std::vector<GridboxRange> votca::xtp::GridBox::ranges

private

Definition at line 100 of file gridbox.h.

significant_shells

std::vector<const AOShell*> votca::xtp::GridBox::significant_shells

private

Definition at line 103 of file gridbox.h.

weights

std::vector<double> votca::xtp::GridBox::weights

private

Definition at line 104 of file gridbox.h.

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

• xtp/include/votca/xtp/gridbox.h
• xtp/src/libxtp/grids/gridbox.cc