votca::xtp::DFTcoupling Class Reference

Evaluates electronic coupling elements. More...

#include <dftcoupling.h>

Inheritance diagram for votca::xtp::DFTcoupling:

Collaboration diagram for votca::xtp::DFTcoupling:

Public Member Functions
std::string	Identify () const
void	CalculateCouplings (const Orbitals &orbitalsA, const Orbitals &orbitalsB, const Orbitals &orbitalsAB) override
	evaluates electronic couplings
void	Initialize (tools::Property &) override
void	Addoutput (tools::Property &type_summary, const Orbitals &orbitalsA, const Orbitals &orbitalsB) const override
Public Member Functions inherited from votca::xtp::CouplingBase
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)

Private Member Functions
void	WriteToProperty (tools::Property &type_summary, const Orbitals &orbitalsA, const Orbitals &orbitalsB, Index a, Index b) const
double	getCouplingElement (Index levelA, Index levelB, const Orbitals &orbitalsA, const Orbitals &orbitalsB) const
std::pair< Index, Index >	DetermineRangeOfStates (const Orbitals &orbital, Index numberofstates) const

Private Attributes
Eigen::MatrixXd	JAB
double	degeneracy_ = 0.0
Index	numberofstatesA_ = 1
Index	numberofstatesB_ = 1
std::pair< Index, Index >	Range_orbA
std::pair< Index, Index >	Range_orbB

Additional Inherited Members
Protected Member Functions inherited from votca::xtp::CouplingBase
void	CheckAtomCoordinates (const Orbitals &orbitalsA, const Orbitals &orbitalsB, const Orbitals &orbitalsAB) const
Eigen::MatrixXd	CalculateOverlapMatrix (const Orbitals &orbitalsAB) const
Protected Attributes inherited from votca::xtp::CouplingBase
Logger *	pLog_

Detailed Description

Evaluates electronic coupling elements.

B. Baumeier, J. Kirkpatrick, D. Andrienko, Phys. Chem. Chem. Phys., 12, 11103-11113, 2010

Definition at line 38 of file dftcoupling.h.

Member Function Documentation

Addoutput()

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

overridevirtual

Implements votca::xtp::CouplingBase.

Definition at line 55 of file dftcoupling.cc.

CalculateCouplings()

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

overridevirtual

evaluates electronic couplings

Parameters

orbitalsA	molecular orbitals of molecule A
orbitalsB	molecular orbitals of molecule B
orbitalsAB	molecular orbitals of the dimer AB

Implements votca::xtp::CouplingBase.

Definition at line 144 of file dftcoupling.cc.

DetermineRangeOfStates()

std::pair< Index, Index > votca::xtp::DFTcoupling::DetermineRangeOfStates ( const Orbitals &  orbital, Index  numberofstates  ) const

private

Definition at line 80 of file dftcoupling.cc.

getCouplingElement()

double votca::xtp::DFTcoupling::getCouplingElement ( Index  levelA, Index  levelB, const Orbitals &  orbitalsA, const Orbitals &  orbitalsB  ) const

private

Definition at line 107 of file dftcoupling.cc.

Identify()

std::string votca::xtp::DFTcoupling::Identify ( ) const

inline

Definition at line 40 of file dftcoupling.h.

Initialize()

void votca::xtp::DFTcoupling::Initialize ( tools::Property &  options )

overridevirtual

Implements votca::xtp::CouplingBase.

Definition at line 36 of file dftcoupling.cc.

WriteToProperty()

void votca::xtp::DFTcoupling::WriteToProperty ( tools::Property &  type_summary, const Orbitals &  orbitalsA, const Orbitals &  orbitalsB, Index  a, Index  b  ) const

private

Definition at line 44 of file dftcoupling.cc.

Member Data Documentation

degeneracy_

double votca::xtp::DFTcoupling::degeneracy_ = 0.0

private

Definition at line 62 of file dftcoupling.h.

JAB

Eigen::MatrixXd votca::xtp::DFTcoupling::JAB

private

Definition at line 60 of file dftcoupling.h.

numberofstatesA_

Index votca::xtp::DFTcoupling::numberofstatesA_ = 1

private

Definition at line 63 of file dftcoupling.h.

numberofstatesB_

Index votca::xtp::DFTcoupling::numberofstatesB_ = 1

private

Definition at line 64 of file dftcoupling.h.

Range_orbA

std::pair<Index, Index> votca::xtp::DFTcoupling::Range_orbA

private

Definition at line 66 of file dftcoupling.h.

Range_orbB

std::pair<Index, Index> votca::xtp::DFTcoupling::Range_orbB

private

Definition at line 67 of file dftcoupling.h.

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

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