q3::InterpolationRecord Struct Reference

#include <record.hpp>

Public Attributes
Real	fermi_energy_rydberg = 0.0
std::string	method
	The method that built the payload: "wannier".
Matrix3x3	real_lattice_bohr
	Rows a1, a2, a3, Cartesian, in bohr.
Matrix3x3	reciprocal_lattice_inverse_bohr
	Rows b1, b2, b3, Cartesian, in inverse bohr, with the 2 pi included.
WannierInputs	wannier
	Payload for method == "wannier": interface matrices on the full k-grid.

Detailed Description

Definition at line 29 of file record.hpp.

Member Data Documentation

fermi_energy_rydberg

Real q3::InterpolationRecord::fermi_energy_rydberg = 0.0

The run's Fermi energy, so an evaluation can report bands relative to it without knowing which payload carries it. Zero when the record was imported from files that do not state one.

Definition at line 43 of file record.hpp.

Referenced by q3::capture_interpolation_record(), q3::read_interpolation_record(), and q3::write_interpolation_record().

method

std::string q3::InterpolationRecord::method

The method that built the payload: "wannier".

Definition at line 31 of file record.hpp.

Referenced by q3::capture_interpolation_record(), q3::Wannier90Exporter::export_to_directory(), q3::import_wannier90_files(), q3::read_interpolation_record(), q3::write_and_export_interpolation_record(), and q3::write_interpolation_record().

real_lattice_bohr

Matrix3x3 q3::InterpolationRecord::real_lattice_bohr

Rows a1, a2, a3, Cartesian, in bohr.

Definition at line 34 of file record.hpp.

Referenced by q3::Wannier90Exporter::export_to_directory(), q3::import_wannier90_files(), q3::read_interpolation_record(), q3::internal::record_lattice(), and q3::write_interpolation_record().

reciprocal_lattice_inverse_bohr

Matrix3x3 q3::InterpolationRecord::reciprocal_lattice_inverse_bohr

Rows b1, b2, b3, Cartesian, in inverse bohr, with the 2 pi included.

Definition at line 36 of file record.hpp.

Referenced by q3::Wannier90Exporter::export_to_directory(), q3::import_wannier90_files(), q3::read_interpolation_record(), q3::internal::record_lattice(), and q3::write_interpolation_record().

wannier

WannierInputs q3::InterpolationRecord::wannier

Payload for method == "wannier": interface matrices on the full k-grid.

Definition at line 46 of file record.hpp.

Referenced by q3::capture_interpolation_record(), q3::Wannier90Exporter::export_to_directory(), q3::import_wannier90_files(), q3::read_interpolation_record(), and q3::write_interpolation_record().

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

• src/layer_4_computation/interpolator/input_data/record.hpp