Quantum 3xplorer (Q3)
An AI-native quantum simulation engine
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Static Public Member Functions | Static Public Attributes | List of all members
q3::Wannier90FormatWriter Class Reference

#include <writer.hpp>

Static Public Member Functions

static void write_all (const std::string &seedname, const WannierInputs &record, const Matrix3x3 &real_lattice, const Matrix3x3 &reciprocal_lattice)
 
static void write_eigenvalues (const std::string &file_path, const WannierInputs &record)
 
static void write_neighbor_list (const std::string &file_path, const WannierInputs &record, const Matrix3x3 &real_lattice, const Matrix3x3 &reciprocal_lattice)
 
static void write_overlaps (const std::string &file_path, const WannierInputs &record)
 
static void write_projections (const std::string &file_path, const WannierInputs &record)
 

Static Public Attributes

static constexpr Real electron_volts_per_rydberg = constants::RY_TO_EV
 eV per Rydberg; the record is Rydberg, .eig is eV.
 

Detailed Description

Definition at line 52 of file writer.hpp.

Member Function Documentation

◆ write_all()

static void q3::Wannier90FormatWriter::write_all ( const std::string &  seedname,
const WannierInputs &  record,
const Matrix3x3 &  real_lattice,
const Matrix3x3 &  reciprocal_lattice 
)
inlinestatic

Write all four files for seedname, e.g. si -> si.mmn, si.amn, si.eig, si.nnkp.

real_lattice rows are a1, a2, a3 in Angstrom and reciprocal_lattice rows b1, b2, b3 in inverse Angstrom – the units the .nnkp format specifies, which are not Q3's internal atomic units, so the caller converts rather than this guessing.

Definition at line 66 of file writer.hpp.

References write_eigenvalues(), write_neighbor_list(), write_overlaps(), and write_projections().

◆ write_eigenvalues()

static void q3::Wannier90FormatWriter::write_eigenvalues ( const std::string &  file_path,
const WannierInputs &  record 
)
inlinestatic

Definition at line 137 of file writer.hpp.

References q3::WannierInputs::eigenvalues_rydberg, electron_volts_per_rydberg, q3::WannierInputs::number_of_bands, and q3::WannierInputs::number_of_kpoints().

Referenced by q3::Wannier90Exporter::export_to_directory(), and write_all().

◆ write_neighbor_list()

static void q3::Wannier90FormatWriter::write_neighbor_list ( const std::string &  file_path,
const WannierInputs &  record,
const Matrix3x3 &  real_lattice,
const Matrix3x3 &  reciprocal_lattice 
)
inlinestatic

Definition at line 160 of file writer.hpp.

References q3::WannierInputs::kpoint_coordinates, q3::WannierInputs::kpoint_grid_dimensions, q3::WannierInputs::neighbor_directions, q3::ResolvedKPointNeighbor::neighbor_kpoint_index, q3::WannierInputs::number_of_kpoints(), q3::ResolvedKPointNeighbor::periodic_image_shift, q3::KPointNeighborShells::resolve_neighbor(), q3::IntegerVector3D::x, q3::IntegerVector3D::y, and q3::IntegerVector3D::z.

Referenced by q3::Wannier90Exporter::export_to_directory(), and write_all().

◆ write_overlaps()

static void q3::Wannier90FormatWriter::write_overlaps ( const std::string &  file_path,
const WannierInputs &  record 
)
inlinestatic

Definition at line 76 of file writer.hpp.

References q3::WannierInputs::kpoint_grid_dimensions, q3::WannierInputs::neighbor_directions, q3::ResolvedKPointNeighbor::neighbor_kpoint_index, q3::WannierInputs::number_of_bands, q3::WannierInputs::number_of_kpoints(), q3::WannierInputs::overlap_matrices, q3::ResolvedKPointNeighbor::periodic_image_shift, q3::KPointNeighborShells::resolve_neighbor(), q3::IntegerVector3D::x, q3::IntegerVector3D::y, and q3::IntegerVector3D::z.

Referenced by q3::Wannier90Exporter::export_to_directory(), and write_all().

◆ write_projections()

static void q3::Wannier90FormatWriter::write_projections ( const std::string &  file_path,
const WannierInputs &  record 
)
inlinestatic

Definition at line 109 of file writer.hpp.

References q3::WannierInputs::number_of_bands, q3::WannierInputs::number_of_kpoints(), q3::WannierInputs::number_of_trial_orbitals, and q3::WannierInputs::projection_matrices.

Referenced by q3::Wannier90Exporter::export_to_directory(), and write_all().

Member Data Documentation

◆ electron_volts_per_rydberg

constexpr Real q3::Wannier90FormatWriter::electron_volts_per_rydberg = constants::RY_TO_EV
staticconstexpr

eV per Rydberg; the record is Rydberg, .eig is eV.

Definition at line 55 of file writer.hpp.

Referenced by write_eigenvalues().

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