#include <band_classification_thresholds.hpp>

Public Attributes
bool	automatic_frozen_window = false
	Apply the published window, AUTOMATIC_WINDOW_RYDBERG, instead of the value above.

Real	frozen_window_above_fermi_rydberg = 0.0

Real	projectability_maximum = 0.95
	p >= this freezes a band regardless of its energy.

Real	projectability_minimum = 0.01
	p < this discards a band, whatever its energy: the singular-gauge rule.

Static Public Attributes
static constexpr Real	AUTOMATIC_WINDOW_RYDBERG = 2.0 / constants::RY_TO_EV
	The published window for atomic projectors, 2 eV above the Fermi level, in rydberg.

static constexpr Real	CROSSING_MARGIN_RYDBERG = 1.0e-4

Detailed Description

Definition at line 13 of file band_classification_thresholds.hpp.

Member Data Documentation

◆ automatic_frozen_window

bool q3::BandClassificationThresholds::automatic_frozen_window = false

Apply the published window, AUTOMATIC_WINDOW_RYDBERG, instead of the value above.

Definition at line 25 of file band_classification_thresholds.hpp.

Referenced by q3::BandClassifier::classify(), and q3::WannierConstructionSettings::from().

◆ AUTOMATIC_WINDOW_RYDBERG

constexpr Real q3::BandClassificationThresholds::AUTOMATIC_WINDOW_RYDBERG = 2.0 / constants::RY_TO_EV

staticconstexpr

The published window for atomic projectors, 2 eV above the Fermi level, in rydberg.

Definition at line 28 of file band_classification_thresholds.hpp.

Referenced by q3::BandClassifier::classify().

◆ CROSSING_MARGIN_RYDBERG

constexpr Real q3::BandClassificationThresholds::CROSSING_MARGIN_RYDBERG = 1.0e-4

staticconstexpr

A band counts as crossing the Fermi level when it reaches this far past it on both sides, in rydberg. The margin keeps an insulator whose Fermi level IS its highest occupied eigenvalue from being read as a metal by rounding.

Definition at line 35 of file band_classification_thresholds.hpp.

Referenced by q3::BandClassifier::bands_crossing_fermi().

◆ frozen_window_above_fermi_rydberg

Real q3::BandClassificationThresholds::frozen_window_above_fermi_rydberg = 0.0

Energy above the Fermi level, in RYDBERG, below which a band freezes regardless of its projectability (short of the rule above). Read only when automatic_frozen_window is false.

Definition at line 23 of file band_classification_thresholds.hpp.

Referenced by q3::BandClassifier::classify(), and q3::WannierConstructionSettings::from().