votca::xtp::DeltaQ_filter Class Reference

ChargeTransfer_filter tracks states according to how much charge is on a fragment A and the rest of the molecule. More...

#include <DeltaQ_filter.h>

Inheritance diagram for votca::xtp::DeltaQ_filter:

Collaboration diagram for votca::xtp::DeltaQ_filter:

Public Member Functions
std::string	Identify () const final
void	Initialize (const tools::Property &options) final
void	Info (Logger &log) const final
bool	NeedsInitialState () const final
void	UpdateHist (const Orbitals &orb, QMState state) 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

Private Attributes
QMFragment< double >	fragment_

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

ChargeTransfer_filter tracks states according to how much charge is on a fragment A and the rest of the molecule.

Definition at line 37 of file DeltaQ_filter.h.

Member Function Documentation

CalcIndeces()

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

finalvirtual

Implements votca::xtp::StateFilter_base.

Definition at line 42 of file DeltaQ_filter.cc.

Identify()

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

inlinefinalvirtual

Implements votca::xtp::StateFilter_base.

Definition at line 39 of file DeltaQ_filter.h.

Info()

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

finalvirtual

Implements votca::xtp::StateFilter_base.

Definition at line 35 of file DeltaQ_filter.cc.

Initialize()

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

finalvirtual

Implements votca::xtp::StateFilter_base.

Definition at line 29 of file DeltaQ_filter.cc.

NeedsInitialState()

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

inlinefinalvirtual

Implements votca::xtp::StateFilter_base.

Definition at line 45 of file DeltaQ_filter.h.

ReadFromCpt()

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

finalvirtual

Implements votca::xtp::StateFilter_base.

Definition at line 66 of file DeltaQ_filter.cc.

UpdateHist()

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

finalvirtual

Implements votca::xtp::StateFilter_base.

Definition at line 40 of file DeltaQ_filter.cc.

WriteToCpt()

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

finalvirtual

Implements votca::xtp::StateFilter_base.

Definition at line 64 of file DeltaQ_filter.cc.

Member Data Documentation

fragment_

QMFragment<double> votca::xtp::DeltaQ_filter::fragment_

private

Definition at line 57 of file DeltaQ_filter.h.

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

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