votca 2025.1-dev
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votca::xtp::Grid Class Reference

#include <grid.h>

Collaboration diagram for votca::xtp::Grid:
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Public Member Functions

const std::vector< Eigen::Vector3d > & getGridPositions () const
Eigen::VectorXd & getGridValues ()
const Eigen::VectorXd & getGridValues () const
Index size ()
void printGridtoxyzfile (std::string filename)
void setupCHELPGGrid (const QMMolecule &Atomlist)

Private Member Functions

void setupgrid (const QMMolecule &Atomlist)

Private Attributes

std::vector< Eigen::Vector3d > gridpoints_
Eigen::VectorXd gridvalues_
double cutoff_
double gridspacing_
double padding_

Detailed Description

Definition at line 42 of file grid.h.

Member Function Documentation

◆ getGridPositions()

const std::vector< Eigen::Vector3d > & votca::xtp::Grid::getGridPositions ( ) const
inline

Definition at line 44 of file grid.h.

◆ getGridValues() [1/2]

Eigen::VectorXd & votca::xtp::Grid::getGridValues ( )
inline

Definition at line 48 of file grid.h.

◆ getGridValues() [2/2]

const Eigen::VectorXd & votca::xtp::Grid::getGridValues ( ) const
inline

Definition at line 49 of file grid.h.

◆ printGridtoxyzfile()

void votca::xtp::Grid::printGridtoxyzfile ( std::string filename)

Definition at line 33 of file grid.cc.

◆ setupCHELPGGrid()

void votca::xtp::Grid::setupCHELPGGrid ( const QMMolecule & Atomlist)
inline

Definition at line 54 of file grid.h.

◆ setupgrid()

void votca::xtp::Grid::setupgrid ( const QMMolecule & Atomlist)
private

Definition at line 48 of file grid.cc.

◆ size()

Index votca::xtp::Grid::size ( )
inline

Definition at line 50 of file grid.h.

Member Data Documentation

◆ cutoff_

double votca::xtp::Grid::cutoff_
private

Definition at line 70 of file grid.h.

◆ gridpoints_

std::vector<Eigen::Vector3d> votca::xtp::Grid::gridpoints_
private

Definition at line 67 of file grid.h.

◆ gridspacing_

double votca::xtp::Grid::gridspacing_
private

Definition at line 71 of file grid.h.

◆ gridvalues_

Eigen::VectorXd votca::xtp::Grid::gridvalues_
private

Definition at line 68 of file grid.h.

◆ padding_

double votca::xtp::Grid::padding_
private

Definition at line 72 of file grid.h.

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