#include <quality_report.hpp>

Public Attributes
HamiltonianDecay	decay

std::vector< Real >	nearest_atom_distance_bohr

std::vector< Real >	nearest_bond_midpoint_distance_bohr
	Per function, the distance to the nearest midpoint of a bond; empty without atoms.

Real	shortest_bond_bohr = 0.0
	The shortest interatomic distance, which defines what a bond is here.

Real	spread_maximum_bohr_squared = 0.0

Real	spread_median_bohr_squared = 0.0

std::vector< int >	spread_outliers
	Zero-based indices of functions far above the median spread.

Real	spread_variance_bohr_squared = 0.0
	Population variance of the spreads across functions, the no-reference criterion.

std::vector< int >	spreads_above_ten_angstrom_squared
	Zero-based indices of functions above ten square angstrom.

std::vector< Real >	spreads_bohr_squared

Detailed Description

Definition at line 35 of file quality_report.hpp.

Member Data Documentation

◆ decay

HamiltonianDecay q3::WannierQualityReport::decay

Definition at line 56 of file quality_report.hpp.

Referenced by q3::WannierQualityAssessor::assess().

◆ nearest_atom_distance_bohr

std::vector<Real> q3::WannierQualityReport::nearest_atom_distance_bohr

Per function, the distance to the nearest atom over all periodic images; empty without atoms.

Definition at line 50 of file quality_report.hpp.

◆ nearest_bond_midpoint_distance_bohr

std::vector<Real> q3::WannierQualityReport::nearest_bond_midpoint_distance_bohr

Per function, the distance to the nearest midpoint of a bond; empty without atoms.

Definition at line 52 of file quality_report.hpp.

◆ shortest_bond_bohr

Real q3::WannierQualityReport::shortest_bond_bohr = 0.0

The shortest interatomic distance, which defines what a bond is here.

Definition at line 54 of file quality_report.hpp.

◆ spread_maximum_bohr_squared

Real q3::WannierQualityReport::spread_maximum_bohr_squared = 0.0

Definition at line 40 of file quality_report.hpp.

◆ spread_median_bohr_squared

Real q3::WannierQualityReport::spread_median_bohr_squared = 0.0

Definition at line 37 of file quality_report.hpp.

◆ spread_outliers

std::vector<int> q3::WannierQualityReport::spread_outliers

Zero-based indices of functions far above the median spread.

Definition at line 42 of file quality_report.hpp.

◆ spread_variance_bohr_squared

Real q3::WannierQualityReport::spread_variance_bohr_squared = 0.0

Population variance of the spreads across functions, the no-reference criterion.

Definition at line 39 of file quality_report.hpp.

◆ spreads_above_ten_angstrom_squared

std::vector<int> q3::WannierQualityReport::spreads_above_ten_angstrom_squared

Zero-based indices of functions above ten square angstrom.

Definition at line 44 of file quality_report.hpp.

◆ spreads_bohr_squared

std::vector<Real> q3::WannierQualityReport::spreads_bohr_squared

Definition at line 36 of file quality_report.hpp.