votca::xtp::AOOverlap Class Reference

#include <aomatrix.h>

Inheritance diagram for votca::xtp::AOOverlap:

Collaboration diagram for votca::xtp::AOOverlap:

Public Member Functions
void	Fill (const AOBasis &aobasis) final
Index	Dimension () final
const Eigen::MatrixXd &	Matrix () const
Eigen::MatrixXd	singleShellOverlap (const AOShell &shell) const
Index	Removedfunctions () const
double	SmallestEigenValue () const
Eigen::MatrixXd	Pseudo_InvSqrt (double etol)
Eigen::MatrixXd	Sqrt ()
virtual void	Fill (const AOBasis &aobasis)=0
virtual Index	Dimension ()=0

Private Attributes
Index	removedfunctions
double	smallestEigenvalue
Eigen::MatrixXd	aomatrix_

Detailed Description

Definition at line 48 of file aomatrix.h.

Member Function Documentation

Dimension()

Index votca::xtp::AOOverlap::Dimension ( )

inlinefinalvirtual

Implements votca::xtp::AOMatrix.

Definition at line 51 of file aomatrix.h.

Fill()

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

finalvirtual

Implements votca::xtp::AOMatrix.

Definition at line 150 of file libint2_calls.cc.

Matrix()

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

inline

Definition at line 52 of file aomatrix.h.

Pseudo_InvSqrt()

Eigen::MatrixXd votca::xtp::AOOverlap::Pseudo_InvSqrt

(

double

etol

)

Definition at line 28 of file aomatrix.cc.

Removedfunctions()

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

inline

Definition at line 55 of file aomatrix.h.

singleShellOverlap()

Eigen::MatrixXd votca::xtp::AOOverlap::singleShellOverlap

(

const AOShell &

shell

)

const

Definition at line 154 of file libint2_calls.cc.

SmallestEigenValue()

double votca::xtp::AOOverlap::SmallestEigenValue ( ) const

inline

Definition at line 56 of file aomatrix.h.

Sqrt()

Eigen::MatrixXd votca::xtp::AOOverlap::Sqrt

(

)

Definition at line 45 of file aomatrix.cc.

Member Data Documentation

aomatrix_

Eigen::MatrixXd votca::xtp::AOOverlap::aomatrix_

private

Definition at line 64 of file aomatrix.h.

removedfunctions

Index votca::xtp::AOOverlap::removedfunctions

private

Definition at line 62 of file aomatrix.h.

smallestEigenvalue

double votca::xtp::AOOverlap::smallestEigenvalue

private

Definition at line 63 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