Evaluates electronic coupling elements. More...

#include <bsecoupling.h>

Inheritance diagram for votca::xtp::BSECoupling:

Collaboration diagram for votca::xtp::BSECoupling:

[legend]

Public Member Functions
void	Initialize (tools::Property &options) override

std::string	Identify () const

void	Addoutput (tools::Property &type_summary, const Orbitals &orbitalsA, const Orbitals &orbitalsB) const override

void	CalculateCouplings (const Orbitals &orbitalsA, const Orbitals &orbitalsB, const Orbitals &orbitalsAB) override
	evaluates electronic couplings

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 &summary, const QMState &stateA, const QMState &stateB) const

double	getSingletCouplingElement (Index levelA, Index levelB, Index methodindex) const

double	getTripletCouplingElement (Index levelA, Index levelB, Index methodindex) const

Eigen::MatrixXd	SetupCTStates (Index bseA_vtotal, Index bseB_vtotal, Index bseAB_vtotal, Index bseAB_ctotal, const Eigen::MatrixXd &A_AB, const Eigen::MatrixXd &B_AB) const

Eigen::MatrixXd	ProjectFrenkelExcitons (const Eigen::MatrixXd &BSE_Coeffs, const Eigen::MatrixXd &X_AB, Index bseX_vtotal, Index bseX_ctotal, Index bseAB_vtotal, Index bseAB_ctotal) const

template<class BSE_OPERATOR >
std::array< Eigen::MatrixXd, 2 >	ProjectExcitons (Eigen::MatrixXd &FE_AB, Eigen::MatrixXd &CTStates, BSE_OPERATOR H) const

template<class BSE_OPERATOR >
Eigen::MatrixXd	CalcJ_dimer (BSE_OPERATOR &H, Eigen::MatrixXd &projection) const

Eigen::MatrixXd	OrthogonalizeCTs (Eigen::MatrixXd &FE_AB, Eigen::MatrixXd &CTStates) const

Eigen::MatrixXd	Fulldiag (const Eigen::MatrixXd &J_dimer) const

Eigen::MatrixXd	Perturbation (const Eigen::MatrixXd &J_dimer) const

Private Attributes
std::array< Eigen::MatrixXd, 2 >	JAB_singlet

std::array< Eigen::MatrixXd, 2 >	JAB_triplet

bool	doTriplets_

bool	doSinglets_

bool	output_perturbation_

Index	levA_

Index	levB_

Index	occA_

Index	unoccA_

Index	occB_

Index	unoccB_

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.

J. Wehner,B. Baumeier, JCTC DOI: 10.1021/acs.jctc.6b00935

Definition at line 40 of file bsecoupling.h.

Member Function Documentation

◆ Addoutput()

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

overridevirtual

Implements votca::xtp::CouplingBase.

Definition at line 88 of file bsecoupling.cc.

◆ CalcJ_dimer()

template<class BSE_OPERATOR >

Eigen::MatrixXd votca::xtp::BSECoupling::CalcJ_dimer	(	BSE_OPERATOR &	H,
		Eigen::MatrixXd &	projection
	)		const

private

Definition at line 511 of file bsecoupling.cc.

◆ CalculateCouplings()

void votca::xtp::BSECoupling::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 220 of file bsecoupling.cc.

◆ Fulldiag()

Eigen::MatrixXd votca::xtp::BSECoupling::Fulldiag ( const Eigen::MatrixXd & J_dimer ) const

private

Definition at line 659 of file bsecoupling.cc.

◆ getSingletCouplingElement()

double votca::xtp::BSECoupling::getSingletCouplingElement	(	Index	levelA,
		Index	levelB,
		Index	methodindex
	)		const

private

Definition at line 122 of file bsecoupling.cc.

◆ getTripletCouplingElement()

double votca::xtp::BSECoupling::getTripletCouplingElement	(	Index	levelA,
		Index	levelB,
		Index	methodindex
	)		const

private

Definition at line 128 of file bsecoupling.cc.

◆ Identify()

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

inline

Definition at line 43 of file bsecoupling.h.

◆ Initialize()

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

overridevirtual

Implements votca::xtp::CouplingBase.

Definition at line 38 of file bsecoupling.cc.

◆ OrthogonalizeCTs()

Eigen::MatrixXd votca::xtp::BSECoupling::OrthogonalizeCTs	(	Eigen::MatrixXd &	FE_AB,
		Eigen::MatrixXd &	CTStates
	)		const

private

Definition at line 471 of file bsecoupling.cc.

◆ Perturbation()

Eigen::MatrixXd votca::xtp::BSECoupling::Perturbation ( const Eigen::MatrixXd & J_dimer ) const

private

Definition at line 594 of file bsecoupling.cc.

◆ ProjectExcitons()

template<class BSE_OPERATOR >

std::array< Eigen::MatrixXd, 2 > votca::xtp::BSECoupling::ProjectExcitons	(	Eigen::MatrixXd &	FE_AB,
		Eigen::MatrixXd &	CTStates,
		BSE_OPERATOR	H
	)		const

private

Definition at line 567 of file bsecoupling.cc.

◆ ProjectFrenkelExcitons()

Eigen::MatrixXd votca::xtp::BSECoupling::ProjectFrenkelExcitons	(	const Eigen::MatrixXd &	BSE_Coeffs,
		const Eigen::MatrixXd &	X_AB,
		Index	bseX_vtotal,
		Index	bseX_ctotal,
		Index	bseAB_vtotal,
		Index	bseAB_ctotal
	)		const

private

Definition at line 190 of file bsecoupling.cc.

◆ SetupCTStates()

Eigen::MatrixXd votca::xtp::BSECoupling::SetupCTStates	(	Index	bseA_vtotal,
		Index	bseB_vtotal,
		Index	bseAB_vtotal,
		Index	bseAB_ctotal,
		const Eigen::MatrixXd &	A_AB,
		const Eigen::MatrixXd &	B_AB
	)		const

private

Definition at line 134 of file bsecoupling.cc.

◆ WriteToProperty()

void votca::xtp::BSECoupling::WriteToProperty	(	tools::Property &	summary,
		const QMState &	stateA,
		const QMState &	stateB
	)		const

private

Definition at line 66 of file bsecoupling.cc.

Member Data Documentation

◆ doSinglets_

bool votca::xtp::BSECoupling::doSinglets_

private

Definition at line 98 of file bsecoupling.h.

◆ doTriplets_

bool votca::xtp::BSECoupling::doTriplets_

private

Definition at line 97 of file bsecoupling.h.

◆ JAB_singlet

std::array<Eigen::MatrixXd, 2> votca::xtp::BSECoupling::JAB_singlet

private

Definition at line 94 of file bsecoupling.h.

◆ JAB_triplet

std::array<Eigen::MatrixXd, 2> votca::xtp::BSECoupling::JAB_triplet

private

Definition at line 95 of file bsecoupling.h.

◆ levA_

Index votca::xtp::BSECoupling::levA_

private

Definition at line 100 of file bsecoupling.h.

◆ levB_

Index votca::xtp::BSECoupling::levB_

private

Definition at line 101 of file bsecoupling.h.

◆ occA_

Index votca::xtp::BSECoupling::occA_

private

Definition at line 102 of file bsecoupling.h.

◆ occB_

Index votca::xtp::BSECoupling::occB_

private

Definition at line 104 of file bsecoupling.h.

◆ output_perturbation_

bool votca::xtp::BSECoupling::output_perturbation_

private

Definition at line 99 of file bsecoupling.h.

◆ unoccA_

Index votca::xtp::BSECoupling::unoccA_

private

Definition at line 103 of file bsecoupling.h.

◆ unoccB_

Index votca::xtp::BSECoupling::unoccB_

private

Definition at line 105 of file bsecoupling.h.

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

xtp/include/votca/xtp/bsecoupling.h
xtp/src/libxtp/bsecoupling.cc

Public Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ Addoutput()

◆ CalcJ_dimer()

◆ CalculateCouplings()

◆ Fulldiag()

◆ getSingletCouplingElement()

◆ getTripletCouplingElement()

◆ Identify()

◆ Initialize()

◆ OrthogonalizeCTs()

◆ Perturbation()

◆ ProjectExcitons()

◆ ProjectFrenkelExcitons()

◆ SetupCTStates()

◆ WriteToProperty()

Member Data Documentation

◆ doSinglets_

◆ doTriplets_

◆ JAB_singlet

◆ JAB_triplet

◆ levA_

◆ levB_

◆ occA_

◆ occB_

◆ output_perturbation_

◆ unoccA_

◆ unoccB_