votca::xtp::DensityIntegration< Grid > Class Template Reference

#include <density_integration.h>

Collaboration diagram for votca::xtp::DensityIntegration< Grid >:

Public Member Functions
	DensityIntegration (const Grid &grid)
double	IntegrateDensity (const Eigen::MatrixXd &density_matrix)
double	IntegratePotential (const Eigen::Vector3d &rvector) const
Eigen::Vector3d	IntegrateField (const Eigen::Vector3d &rvector) const
Eigen::MatrixXd	IntegratePotential (const AOBasis &externalbasis) const
Gyrationtensor	IntegrateGyrationTensor (const Eigen::MatrixXd &density_matrix)
const std::vector< std::vector< double > > &	getDensities () const

Private Member Functions
void	SetupDensityContainer ()

Private Attributes
const Grid	grid_
std::vector< std::vector< double > >	densities_

Detailed Description

template<class Grid>
class votca::xtp::DensityIntegration< Grid >

Definition at line 40 of file density_integration.h.

Constructor & Destructor Documentation

DensityIntegration()

template<class Grid>

votca::xtp::DensityIntegration< Grid >::DensityIntegration ( const Grid & grid )

inlineexplicit

Definition at line 42 of file density_integration.h.

Member Function Documentation

getDensities()

template<class Grid>

const std::vector< std::vector< double > > & votca::xtp::DensityIntegration< Grid >::getDensities ( ) const

inline

Definition at line 51 of file density_integration.h.

IntegrateDensity()

template<class Grid>

double votca::xtp::DensityIntegration< Grid >::IntegrateDensity

(

const Eigen::MatrixXd &

density_matrix

)

Definition at line 70 of file density_integration.cc.

IntegrateField()

template<class Grid>

Eigen::Vector3d votca::xtp::DensityIntegration< Grid >::IntegrateField

(

const Eigen::Vector3d &

rvector

)

const

Definition at line 45 of file density_integration.cc.

IntegrateGyrationTensor()

template<class Grid>

Gyrationtensor votca::xtp::DensityIntegration< Grid >::IntegrateGyrationTensor

(

const Eigen::MatrixXd &

density_matrix

)

Definition at line 97 of file density_integration.cc.

IntegratePotential() [1/2]

template<class Grid>

Eigen::MatrixXd votca::xtp::DensityIntegration< Grid >::IntegratePotential

(

const AOBasis &

externalbasis

)

const

Definition at line 138 of file density_integration.cc.

IntegratePotential() [2/2]

template<class Grid>

double votca::xtp::DensityIntegration< Grid >::IntegratePotential

(

const Eigen::Vector3d &

rvector

)

const

Definition at line 28 of file density_integration.cc.

SetupDensityContainer()

template<class Grid>

void votca::xtp::DensityIntegration< Grid >::SetupDensityContainer ( )

private

Definition at line 62 of file density_integration.cc.

Member Data Documentation

densities_

template<class Grid>

std::vector<std::vector<double> > votca::xtp::DensityIntegration< Grid >::densities_

private

Definition at line 59 of file density_integration.h.

grid_

template<class Grid>

const Grid votca::xtp::DensityIntegration< Grid >::grid_

private

Definition at line 57 of file density_integration.h.

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

• xtp/include/votca/xtp/density_integration.h
• xtp/src/libxtp/numerical_integration/density_integration.cc