votca 2025.1-dev
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votca::xtp::Density_filter Class Reference

density_filter tracks states according to the difference of their density matrix to an earlier state More...

#include <Density_filter.h>

Inheritance diagram for votca::xtp::Density_filter:
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Collaboration diagram for votca::xtp::Density_filter:
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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

Private Member Functions

Eigen::VectorXd CalculateDNorm (const Orbitals &orb, QMStateType type) const

Private Attributes

double threshold_ = 0.0
Eigen::MatrixXd laststate_dmat_

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

density_filter tracks states according to the difference of their density matrix to an earlier state

Definition at line 36 of file Density_filter.h.

Member Function Documentation

◆ CalcIndeces()

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

Implements votca::xtp::StateFilter_base.

Definition at line 56 of file Density_filter.cc.

◆ CalculateDNorm()

Eigen::VectorXd votca::xtp::Density_filter::CalculateDNorm ( const Orbitals & orb,
QMStateType type ) const
private

Definition at line 44 of file Density_filter.cc.

◆ Identify()

std::string votca::xtp::Density_filter::Identify ( ) const
inlinefinalvirtual

Implements votca::xtp::StateFilter_base.

Definition at line 38 of file Density_filter.h.

◆ Info()

void votca::xtp::Density_filter::Info ( Logger & log) const
finalvirtual

Implements votca::xtp::StateFilter_base.

Definition at line 30 of file Density_filter.cc.

◆ Initialize()

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

Implements votca::xtp::StateFilter_base.

Definition at line 26 of file Density_filter.cc.

◆ NeedsInitialState()

bool votca::xtp::Density_filter::NeedsInitialState ( ) const
inlinefinalvirtual

Implements votca::xtp::StateFilter_base.

Definition at line 46 of file Density_filter.h.

◆ ReadFromCpt()

void votca::xtp::Density_filter::ReadFromCpt ( CheckpointReader & r)
finalvirtual

Implements votca::xtp::StateFilter_base.

Definition at line 71 of file Density_filter.cc.

◆ UpdateHist()

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

Implements votca::xtp::StateFilter_base.

Definition at line 40 of file Density_filter.cc.

◆ WriteToCpt()

void votca::xtp::Density_filter::WriteToCpt ( CheckpointWriter & w)
finalvirtual

Implements votca::xtp::StateFilter_base.

Definition at line 66 of file Density_filter.cc.

Member Data Documentation

◆ laststate_dmat_

Eigen::MatrixXd votca::xtp::Density_filter::laststate_dmat_
private

Definition at line 59 of file Density_filter.h.

◆ threshold_

double votca::xtp::Density_filter::threshold_ = 0.0
private

Definition at line 57 of file Density_filter.h.

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