votca 2024.2-dev
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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
 
- Public Member Functions inherited from votca::xtp::AOMatrix

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 220 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 216 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.


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