votca::xtp::AODipole Class Reference

#include <aomatrix.h>

Inheritance diagram for votca::xtp::AODipole:

Collaboration diagram for votca::xtp::AODipole:

Public Member Functions
void	Fill (const AOBasis &aobasis) final
Index	Dimension () final
const std::array< Eigen::MatrixXd, 3 > &	Matrix () const
void	setCenter (const Eigen::Vector3d &r)
Public Member Functions inherited from votca::xtp::AOMatrix

Private Attributes
std::array< Eigen::MatrixXd, 3 >	aomatrix_
std::array< libint2::Shell::real_t, 3 >	r_ = {0, 0, 0}

Detailed Description

Definition at line 88 of file aomatrix.h.

Member Function Documentation

Dimension()

Index votca::xtp::AODipole::Dimension ( )

inlinefinalvirtual

Implements votca::xtp::AOMatrix.

Definition at line 91 of file aomatrix.h.

Fill()

void votca::xtp::AODipole::Fill ( const AOBasis & aobasis )

finalvirtual

Implements votca::xtp::AOMatrix.

Definition at line 202 of file libint2_calls.cc.

Matrix()

const std::array< Eigen::MatrixXd, 3 > & votca::xtp::AODipole::Matrix ( ) const

inline

Definition at line 92 of file aomatrix.h.

setCenter()

void votca::xtp::AODipole::setCenter ( const Eigen::Vector3d & r )

inline

Definition at line 94 of file aomatrix.h.

Member Data Documentation

aomatrix_

std::array<Eigen::MatrixXd, 3> votca::xtp::AODipole::aomatrix_

private

Definition at line 101 of file aomatrix.h.

r_

std::array<libint2::Shell::real_t, 3> votca::xtp::AODipole::r_ = {0, 0, 0}

private

Definition at line 102 of file aomatrix.h.

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

• xtp/include/votca/xtp/aomatrix.h
• xtp/src/libxtp/libint2_calls.cc