q3::InterpolationResultsDocument Class Reference

#include <results_document.hpp>

Public Member Functions
	InterpolationResultsDocument (nlohmann::json provenance, Real fermi_energy_rydberg)
	A results file starts from what identifies the run it belongs to.
void	add_bands (const std::vector< Vector3D > &kpoints, const InterpolatedBandStructure &bands)
void	add_construction (const WannierConstructionReport &construction, const WannierQualityReport &quality)
void	add_density_of_states (const InterpolatedDensityOfStates &density)
	The density of states as ESSE's density_of_states record.
void	describe_model (const std::string &method, const std::string &record_path, const QuantumStateInterpolator &interpolator)
nlohmann::json	json () const
const generated::InterpolationResults &	results () const
void	write (const std::string &path) const

Detailed Description

Definition at line 47 of file results_document.hpp.

Constructor & Destructor Documentation

InterpolationResultsDocument()

q3::InterpolationResultsDocument::InterpolationResultsDocument ( nlohmann::json  provenance, Real  fermi_energy_rydberg  )

inline

A results file starts from what identifies the run it belongs to.

Definition at line 50 of file results_document.hpp.

Member Function Documentation

add_bands()

void q3::InterpolationResultsDocument::add_bands ( const std::vector< Vector3D > &  kpoints, const InterpolatedBandStructure &  bands  )

inline

The eigenvalues at each evaluated k-point as ESSE's eigenvalues_at_kpoints record, the one the SCF results file lists: per k-point its crystal coordinates and one (unlabelled) spin channel of band energies.

Definition at line 107 of file results_document.hpp.

References q3::InterpolatedBandStructure::eigenvalues_rydberg, q3::Vector3D::x, q3::Vector3D::y, and q3::Vector3D::z.

add_construction()

void q3::InterpolationResultsDocument::add_construction ( const WannierConstructionReport &  construction, const WannierQualityReport &  quality  )

inline

The Wannier construction: the spread and the centres, reported whether or not the gauge was localised; the classifier's verdict when the subspace was disentangled; and what the model says about itself with no reference bands in hand. The band distance against a direct calculation is the workflow's to add, since it costs a calculation the utility does not run; quality is where it lands.

Definition at line 92 of file results_document.hpp.

References q3::WannierConstructionReport::disentanglement, q3::DisentanglementReport::performed, and q3::WannierConstructionReport::spread.

add_density_of_states()

void q3::InterpolationResultsDocument::add_density_of_states ( const InterpolatedDensityOfStates &  density )

inline

The density of states as ESSE's density_of_states record.

Definition at line 129 of file results_document.hpp.

References q3::InterpolatedDensityOfStates::density_of_states, and q3::InterpolatedDensityOfStates::energies_rydberg.

describe_model()

void q3::InterpolationResultsDocument::describe_model ( const std::string &  method, const std::string &  record_path, const QuantumStateInterpolator &  interpolator  )

inline

The model that was evaluated: its method, where its record is, and what the interpolator says of itself. The Wigner-Seitz weight identity has its own key, because the readers and the reference name it; anything else an interpolator reports goes under diagnostics.

Definition at line 65 of file results_document.hpp.

References q3::QuantumStateInterpolator::description(), q3::QuantumStateInterpolator::diagnostics(), q3::QuantumStateInterpolator::number_of_bands(), and q3::LocalOrbitalQuantumStateInterpolator::TOTAL_BLOCH_SUM_WEIGHT.

json()

nlohmann::json q3::InterpolationResultsDocument::json ( ) const

inline

Definition at line 146 of file results_document.hpp.

Referenced by write().

results()

const generated::InterpolationResults & q3::InterpolationResultsDocument::results ( ) const

inline

Definition at line 142 of file results_document.hpp.

write()

void q3::InterpolationResultsDocument::write ( const std::string &  path ) const

inline

Definition at line 150 of file results_document.hpp.

References json(), and q3::write_json_file().

---

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

• src/io/interpolation/results_document.hpp