votca::xtp::Overlap_filter Class Reference

overlap_filter tracks states according to their overlap with a previous state More...

#include <Overlap_filter.h>

Inheritance diagram for votca::xtp::Overlap_filter:

Collaboration diagram for votca::xtp::Overlap_filter:

Public Member Functions
std::string	Identify () const final
void	Initialize (const tools::Property &options) final
void	Info (Logger &log) const final
void	UpdateHist (const Orbitals &orb, QMState state) final
bool	NeedsInitialState () const final
std::vector< Index >	CalcIndeces (const Orbitals &orb, QMStateType type) const final
void	WriteToCpt (CheckpointWriter &w) final
void	ReadFromCpt (CheckpointReader &r) final
Public Member Functions inherited from votca::xtp::StateFilter_base
	StateFilter_base ()=default
virtual	~StateFilter_base ()=default
virtual std::string	Identify () const =0
virtual void	Initialize (const tools::Property &)=0
virtual void	Info (Logger &) const =0
virtual bool	NeedsInitialState () const =0
virtual void	UpdateHist (const Orbitals &, QMState)=0
virtual std::vector< Index >	CalcIndeces (const Orbitals &, QMStateType) const =0
virtual void	WriteToCpt (CheckpointWriter &)=0
virtual void	ReadFromCpt (CheckpointReader &)=0

Private Member Functions
Eigen::VectorXd	CalculateOverlap (const Orbitals &orb, QMStateType type) const
Eigen::MatrixXd	CalcAOCoeffs (const Orbitals &orb, QMStateType type) const
Eigen::MatrixXd	CalcExcitonAORepresentation (const Orbitals &orb, QMStateType type) const

Private Attributes
double	threshold_ = 0.0
Eigen::VectorXd	laststatecoeff_

Additional Inherited Members
Protected Member Functions inherited from votca::xtp::StateFilter_base
std::vector< Index >	ReduceAndSortIndecesUp (const Eigen::VectorXd &overlap, Index offset, double threshold) const
std::vector< Index >	ReduceAndSortIndecesDown (const Eigen::VectorXd &overlap, Index offset, double threshold) const

Detailed Description

overlap_filter tracks states according to their overlap with a previous state

Definition at line 35 of file Overlap_filter.h.

Member Function Documentation

CalcAOCoeffs()

Eigen::MatrixXd votca::xtp::Overlap_filter::CalcAOCoeffs ( const Orbitals &  orb, QMStateType  type  ) const

private

Definition at line 138 of file Overlap_filter.cc.

CalcExcitonAORepresentation()

Eigen::MatrixXd votca::xtp::Overlap_filter::CalcExcitonAORepresentation ( const Orbitals &  orb, QMStateType  type  ) const

private

Definition at line 84 of file Overlap_filter.cc.

CalcIndeces()

std::vector< Index > votca::xtp::Overlap_filter::CalcIndeces ( const Orbitals &  orb, QMStateType  type  ) const

finalvirtual

Implements votca::xtp::StateFilter_base.

Definition at line 162 of file Overlap_filter.cc.

CalculateOverlap()

Eigen::VectorXd votca::xtp::Overlap_filter::CalculateOverlap ( const Orbitals &  orb, QMStateType  type  ) const

private

Definition at line 43 of file Overlap_filter.cc.

Identify()

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

inlinefinalvirtual

Implements votca::xtp::StateFilter_base.

Definition at line 37 of file Overlap_filter.h.

Info()

void votca::xtp::Overlap_filter::Info ( Logger &  log ) const

finalvirtual

Implements votca::xtp::StateFilter_base.

Definition at line 33 of file Overlap_filter.cc.

Initialize()

void votca::xtp::Overlap_filter::Initialize ( const tools::Property &  options )

finalvirtual

Implements votca::xtp::StateFilter_base.

Definition at line 29 of file Overlap_filter.cc.

NeedsInitialState()

bool votca::xtp::Overlap_filter::NeedsInitialState ( ) const

inlinefinalvirtual

Implements votca::xtp::StateFilter_base.

Definition at line 45 of file Overlap_filter.h.

ReadFromCpt()

void votca::xtp::Overlap_filter::ReadFromCpt ( CheckpointReader &  r )

finalvirtual

Implements votca::xtp::StateFilter_base.

Definition at line 177 of file Overlap_filter.cc.

UpdateHist()

void votca::xtp::Overlap_filter::UpdateHist ( const Orbitals &  orb, QMState  state  )

finalvirtual

Implements votca::xtp::StateFilter_base.

Definition at line 153 of file Overlap_filter.cc.

WriteToCpt()

void votca::xtp::Overlap_filter::WriteToCpt ( CheckpointWriter &  w )

finalvirtual

Implements votca::xtp::StateFilter_base.

Definition at line 172 of file Overlap_filter.cc.

Member Data Documentation

laststatecoeff_

Eigen::VectorXd votca::xtp::Overlap_filter::laststatecoeff_

private

Definition at line 62 of file Overlap_filter.h.

threshold_

double votca::xtp::Overlap_filter::threshold_ = 0.0

private

Definition at line 60 of file Overlap_filter.h.

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

• xtp/src/libxtp/statefilters/Overlap_filter.h
• xtp/src/libxtp/statefilters/Overlap_filter.cc