votca::xtp::CouplingBase Class Reference

Base Class to derive DFT and BSE coupling from. More...

#include <couplingbase.h>

Inheritance diagram for votca::xtp::CouplingBase:

Collaboration diagram for votca::xtp::CouplingBase:

Public Member Functions
virtual void	CalculateCouplings (const Orbitals &orbitalsA, const Orbitals &orbitalsB, const Orbitals &orbitalsAB)=0
virtual void	Initialize (tools::Property &)=0
virtual void	Addoutput (tools::Property &type_summary, const Orbitals &orbitalsA, const Orbitals &orbitalsB) const =0
void	setLogger (Logger *pLog)

Protected Member Functions
void	CheckAtomCoordinates (const Orbitals &orbitalsA, const Orbitals &orbitalsB, const Orbitals &orbitalsAB) const
Eigen::MatrixXd	CalculateOverlapMatrix (const Orbitals &orbitalsAB) const

Protected Attributes
Logger *	pLog_

Detailed Description

Base Class to derive DFT and BSE coupling from.

Definition at line 39 of file couplingbase.h.

Member Function Documentation

Addoutput()

virtual void votca::xtp::CouplingBase::Addoutput ( tools::Property & type_summary, const Orbitals & orbitalsA, const Orbitals & orbitalsB ) const

pure virtual

Implemented in votca::xtp::BSECoupling, and votca::xtp::DFTcoupling.

CalculateCouplings()

virtual void votca::xtp::CouplingBase::CalculateCouplings ( const Orbitals & orbitalsA, const Orbitals & orbitalsB, const Orbitals & orbitalsAB )

pure virtual

Implemented in votca::xtp::BSECoupling, and votca::xtp::DFTcoupling.

CalculateOverlapMatrix()

Eigen::MatrixXd votca::xtp::CouplingBase::CalculateOverlapMatrix ( const Orbitals & orbitalsAB ) const

protected

Definition at line 27 of file couplingbase.cc.

CheckAtomCoordinates()

void votca::xtp::CouplingBase::CheckAtomCoordinates ( const Orbitals & orbitalsA, const Orbitals & orbitalsB, const Orbitals & orbitalsAB ) const

protected

Definition at line 35 of file couplingbase.cc.

Initialize()

virtual void votca::xtp::CouplingBase::Initialize ( tools::Property & )

pure virtual

Implemented in votca::xtp::BSECoupling, and votca::xtp::DFTcoupling.

setLogger()

void votca::xtp::CouplingBase::setLogger ( Logger * pLog )

inline

Definition at line 51 of file couplingbase.h.

Member Data Documentation

pLog_

Logger* votca::xtp::CouplingBase::pLog_

protected

Definition at line 54 of file couplingbase.h.

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

• xtp/include/votca/xtp/couplingbase.h
• xtp/src/libxtp/couplingbase.cc