votca 2024.2-dev
Loading...
Searching...
No Matches
Public Member Functions | Static Public Member Functions | Private Attributes | List of all members
votca::xtp::GridBox Class Reference

#include <gridbox.h>

Collaboration diagram for votca::xtp::GridBox:
Collaboration graph
[legend]

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.

The documentation for this class was generated from the following files:
Generated by doxygen 1.12.0