q3::WannierQualityAssessor Class Reference

#include <quality_assessor.hpp>

Public Member Functions
	WannierQualityAssessor (const Matrix3x3 &real_lattice_bohr, std::vector< Vector3D > atom_positions_crystal)
WannierQualityReport	assess (const WannierConstructionReport &construction) const
	The spreads and centres of construction's final gauge, and the decay of its H(R).

Static Public Attributes
static constexpr Real	BOND_TOLERANCE = 1.2
	Two atoms this close to the shortest interatomic distance count as bonded.
static constexpr Real	LARGE_SPREAD_ANGSTROM_SQUARED = 10.0
	A function above this spread is flagged whatever the others do.
static constexpr Real	OUTLIER_RATIO = 5.0
	A function this many times the median spread is flagged.

Detailed Description

Definition at line 34 of file quality_assessor.hpp.

Constructor & Destructor Documentation

WannierQualityAssessor()

q3::WannierQualityAssessor::WannierQualityAssessor ( const Matrix3x3 &  real_lattice_bohr, std::vector< Vector3D >  atom_positions_crystal  )

inline

real_lattice_bohr has rows a1, a2, a3 in the Cartesian frame the centres are in, and atom_positions_crystal are fractional. No atoms is a structure the centres cannot be held against – a record imported from files may arrive without one – and skips those checks rather than refusing.

Definition at line 50 of file quality_assessor.hpp.

Member Function Documentation

assess()

WannierQualityReport q3::WannierQualityAssessor::assess ( const WannierConstructionReport &  construction ) const

inline

The spreads and centres of construction's final gauge, and the decay of its H(R).

Definition at line 59 of file quality_assessor.hpp.

References q3::SpreadReport::centers_bohr, q3::WannierQualityReport::decay, q3::WannierConstructionReport::hamiltonian_decay, q3::WannierConstructionReport::spread, q3::WannierQualityReport::spreads_bohr_squared, and q3::SpreadReport::spreads_bohr_squared.

Member Data Documentation

BOND_TOLERANCE

constexpr Real q3::WannierQualityAssessor::BOND_TOLERANCE = 1.2

staticconstexpr

Two atoms this close to the shortest interatomic distance count as bonded.

Definition at line 41 of file quality_assessor.hpp.

LARGE_SPREAD_ANGSTROM_SQUARED

constexpr Real q3::WannierQualityAssessor::LARGE_SPREAD_ANGSTROM_SQUARED = 10.0

staticconstexpr

A function above this spread is flagged whatever the others do.

Definition at line 39 of file quality_assessor.hpp.

OUTLIER_RATIO

constexpr Real q3::WannierQualityAssessor::OUTLIER_RATIO = 5.0

staticconstexpr

A function this many times the median spread is flagged.

Definition at line 37 of file quality_assessor.hpp.

---

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

• src/layer_4_computation/interpolator/method/wannier/internal/quality_assessor.hpp