votca::xtp::AOCoulomb Class Reference

#include <aomatrix.h>

Inheritance diagram for votca::xtp::AOCoulomb:

Collaboration diagram for votca::xtp::AOCoulomb:

Public Member Functions
void	Fill (const AOBasis &aobasis) final
Index	Dimension () final
const Eigen::MatrixXd &	Matrix () const
Eigen::MatrixXd	Pseudo_InvSqrt_GWBSE (const AOOverlap &auxoverlap, double etol)
Eigen::MatrixXd	Pseudo_InvSqrt (double etol)
Index	Removedfunctions () const
virtual void	Fill (const AOBasis &aobasis)=0
virtual Index	Dimension ()=0

Private Member Functions
void	computeCoulombIntegrals (const AOBasis &aobasis)

Private Attributes
Index	removedfunctions
Eigen::MatrixXd	aomatrix_

Detailed Description

Definition at line 68 of file aomatrix.h.

Member Function Documentation

computeCoulombIntegrals()

void votca::xtp::AOCoulomb::computeCoulombIntegrals ( const AOBasis &  aobasis )

private

Definition at line 211 of file libint2_calls.cc.

Dimension()

Index votca::xtp::AOCoulomb::Dimension ( )

inlinefinalvirtual

Implements votca::xtp::AOMatrix.

Definition at line 71 of file aomatrix.h.

Fill()

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

finalvirtual

Implements votca::xtp::AOMatrix.

Definition at line 207 of file libint2_calls.cc.

Matrix()

const Eigen::MatrixXd & votca::xtp::AOCoulomb::Matrix ( ) const

inline

Definition at line 72 of file aomatrix.h.

Pseudo_InvSqrt()

Eigen::MatrixXd votca::xtp::AOCoulomb::Pseudo_InvSqrt

(

double

etol

)

Definition at line 88 of file aomatrix.cc.

Pseudo_InvSqrt_GWBSE()

Eigen::MatrixXd votca::xtp::AOCoulomb::Pseudo_InvSqrt_GWBSE	(	const AOOverlap &	auxoverlap,
		double	etol
	)

Definition at line 53 of file aomatrix.cc.

Removedfunctions()

Index votca::xtp::AOCoulomb::Removedfunctions ( ) const

inline

Definition at line 77 of file aomatrix.h.

Member Data Documentation

aomatrix_

Eigen::MatrixXd votca::xtp::AOCoulomb::aomatrix_

private

Definition at line 82 of file aomatrix.h.

removedfunctions

Index votca::xtp::AOCoulomb::removedfunctions

private

Definition at line 81 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/aomatrices/aomatrix.cc
• xtp/src/libxtp/libint2_calls.cc