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
AOShell::AOValuesHessian	CalcAOValuesHessian (const Eigen::Vector3d &point) const
const std::vector< Eigen::Vector3d > &	getGridPoints () const
const std::vector< double > &	getGridWeights () const
const std::vector< Index > &	getOwnerAtoms () 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
std::vector< Index >	owner_atoms

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 66 of file gridbox.h.

addGridPoint()

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

inline

Definition at line 74 of file gridbox.h.

addShell()

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

inline

Definition at line 80 of file gridbox.h.

AddtoBigMatrix()

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

Definition at line 71 of file gridbox.cc.

CalcAOValues()

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

(

const Eigen::Vector3d &

point

)

const

Definition at line 44 of file gridbox.cc.

CalcAOValuesHessian()

AOShell::AOValuesHessian votca::xtp::GridBox::CalcAOValuesHessian

(

const Eigen::Vector3d &

point

)

const

Definition at line 55 of file gridbox.cc.

compareGridboxes()

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

inlinestatic

Definition at line 94 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 58 of file gridbox.h.

getGridPoints()

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

inline

Definition at line 48 of file gridbox.h.

getGridWeights()

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

inline

Definition at line 50 of file gridbox.h.

getOwnerAtoms()

const std::vector< Index > & votca::xtp::GridBox::getOwnerAtoms ( ) const

inline

Definition at line 52 of file gridbox.h.

getShells()

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

inline

Definition at line 54 of file gridbox.h.

Matrixsize()

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

inline

Definition at line 64 of file gridbox.h.

PrepareForIntegration()

void votca::xtp::GridBox::PrepareForIntegration

(

)

Definition at line 108 of file gridbox.cc.

ReadFromBigMatrix()

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

(

const Eigen::MatrixXd &

bigmatrix

)

const

Definition at line 84 of file gridbox.cc.

ReadFromBigVector()

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

(

const Eigen::VectorXd &

bigvector

)

const

Definition at line 98 of file gridbox.cc.

Shellsize()

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

inline

Definition at line 62 of file gridbox.h.

size()

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

inline

Definition at line 60 of file gridbox.h.

Member Data Documentation

aoranges

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

private

Definition at line 111 of file gridbox.h.

grid_pos

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

private

Definition at line 114 of file gridbox.h.

inv_ranges

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

private

Definition at line 113 of file gridbox.h.

matrix_size

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

private

Definition at line 110 of file gridbox.h.

owner_atoms

std::vector<Index> votca::xtp::GridBox::owner_atoms

private

Definition at line 121 of file gridbox.h.

ranges

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

private

Definition at line 112 of file gridbox.h.

significant_shells

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

private

Definition at line 115 of file gridbox.h.

weights

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

private

Definition at line 116 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