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Public Member Functions | Static Public Member Functions | List of all members
q3::BandClassifier Class Reference

#include <band_classifier.hpp>

Public Member Functions

 BandClassifier (BandClassificationThresholds thresholds)
 Inverted thresholds describe no rule, and are refused here rather than at each k-point.
 
BandClassification classify (const WannierInputs &record) const
 

Static Public Member Functions

static int bands_crossing_fermi (const std::vector< std::vector< Real > > &eigenvalues_rydberg, Real fermi_energy_rydberg)
 

Detailed Description

Definition at line 80 of file band_classifier.hpp.

Constructor & Destructor Documentation

◆ BandClassifier()

q3::BandClassifier::BandClassifier ( BandClassificationThresholds  thresholds)
inlineexplicit

Inverted thresholds describe no rule, and are refused here rather than at each k-point.

Definition at line 83 of file band_classifier.hpp.

References q3::BandClassificationThresholds::projectability_maximum, and q3::BandClassificationThresholds::projectability_minimum.

Member Function Documentation

◆ bands_crossing_fermi()

static int q3::BandClassifier::bands_crossing_fermi ( const std::vector< std::vector< Real > > &  eigenvalues_rydberg,
Real  fermi_energy_rydberg 
)
inlinestatic

How many bands lie below the Fermi level at one k-point and above it at another, by more than the crossing margin on each side. Bands are counted by index across the k-points that carry them, so a window whose band count varies between k-points is judged on the bands every k-point has.

Definition at line 155 of file band_classifier.hpp.

References q3::BandClassificationThresholds::CROSSING_MARGIN_RYDBERG.

Referenced by classify().

◆ classify()

BandClassification q3::BandClassifier::classify ( const WannierInputs &  record) const
inline

The classification of record's captured window for as many Wannier functions as it has trial orbitals. Its projectabilities and eigenvalues are one row per k-point, both indexed by band.

Definition at line 97 of file band_classifier.hpp.

References q3::BandClassificationThresholds::automatic_frozen_window, q3::BandClassificationThresholds::AUTOMATIC_WINDOW_RYDBERG, bands_crossing_fermi(), q3::BandClassificationSummary::bands_excluded_from_freeze, q3::Discarded, q3::WannierInputs::eigenvalues_rydberg, q3::WannierInputs::fermi_energy_rydberg, q3::Frozen, q3::KPointBandClassification::frozen_positions, q3::BandClassificationSummary::frozen_window_above_fermi_rydberg, q3::BandClassificationThresholds::frozen_window_above_fermi_rydberg, q3::BandClassificationSummary::frozen_window_automatic, q3::KPointBandClassification::kept_bands, q3::BandClassification::kpoints, q3::BandClassificationSummary::metallic, q3::BandClassificationSummary::number_of_bands_crossing_fermi, q3::WannierInputs::number_of_trial_orbitals, q3::WannierInputs::projectabilities, q3::KPointBandClassification::roles, and q3::BandClassification::summary.

Referenced by q3::ProjectabilityDisentanglementSelection::choose().

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