q3::Wannier90FormatReader Class Reference

#include <reader.hpp>

Classes
struct	EigenvalueData
struct	NeighborEntry
struct	NeighborListData
struct	OverlapData
struct	ProjectionData

Static Public Member Functions
static EigenvalueData	read_eigenvalues (const std::string &file_path)
static NeighborListData	read_neighbor_list (const std::string &file_path)
static OverlapData	read_overlaps (const std::string &file_path)
static ProjectionData	read_projections (const std::string &file_path)

Static Public Attributes
static constexpr Real	electron_volts_per_rydberg = constants::RY_TO_EV
	eV per Rydberg; .eig is eV, WannierInputs is Rydberg.

Detailed Description

Definition at line 76 of file reader.hpp.

Member Function Documentation

read_eigenvalues()

static EigenvalueData q3::Wannier90FormatReader::read_eigenvalues ( const std::string &  file_path )

inlinestatic

.eig carries no header, so the dimensions come from the indices present and the index set must then be exactly the full rectangle – a dropped line is an error, never a hole left at zero.

operator>> stops at the first character it cannot use and reports success for the prefix it did use. A Fortran D-exponent value such as -0.557929D+01 therefore reads as -0.557929 – wrong by a power of ten, with no error – unless the remainder of the line is checked.

The table is sized from the largest indices seen, so check that the lines present can fill it before allocating it: a single line "1 2000000000 -5.0" would otherwise ask for a 100 GB table and die of std::bad_alloc instead of this diagnosis.

Definition at line 333 of file reader.hpp.

References q3::Wannier90FormatReader::EigenvalueData::eigenvalues_rydberg, electron_volts_per_rydberg, q3::Wannier90FormatReader::EigenvalueData::number_of_bands, and q3::Wannier90FormatReader::EigenvalueData::number_of_kpoints.

Referenced by q3::import_wannier90_files().

read_neighbor_list()

static NeighborListData q3::Wannier90FormatReader::read_neighbor_list ( const std::string &  file_path )

inlinestatic

Read the real_lattice, recip_lattice and kpoints blocks of a .nnkp. The neighbour table itself is not read here: the interpolation path needs only the lattice (for the Wigner-Seitz construction) and the k-point list (for the Fourier transform), while the neighbour table is already carried by the .mmn whose overlaps it labels.

Definition at line 134 of file reader.hpp.

References q3::Wannier90FormatReader::NeighborListData::kpoints, q3::Wannier90FormatReader::NeighborListData::real_lattice, q3::Wannier90FormatReader::NeighborListData::reciprocal_lattice, q3::Vector3D::x, q3::Vector3D::y, and q3::Vector3D::z.

Referenced by q3::import_wannier90_files().

read_overlaps()

static OverlapData q3::Wannier90FormatReader::read_overlaps ( const std::string &  file_path )

inlinestatic

Blocks must sweep k-points in order with nntot neighbours each – the file carries no other statement of which block belongs to which k-point, so a writer that reordered them would silently mis-associate every overlap.

m fastest in the file, and WannierInputs stores M column-major with the k-side band index fastest – the same order, so the elements land in sequence with no transpose.

Definition at line 182 of file reader.hpp.

References q3::Wannier90FormatReader::OverlapData::neighbors, q3::Wannier90FormatReader::OverlapData::number_of_bands, q3::Wannier90FormatReader::OverlapData::number_of_kpoints, q3::Wannier90FormatReader::OverlapData::number_of_neighbors, q3::Wannier90FormatReader::OverlapData::overlaps, q3::internal::wannier90_format::require_plausible_element_count(), q3::IntegerVector3D::x, q3::IntegerVector3D::y, and q3::IntegerVector3D::z.

read_projections()

static ProjectionData q3::Wannier90FormatReader::read_projections ( const std::string &  file_path )

inlinestatic

Every element carries its own (m, n, k) triple, so nothing is assumed about ordering: fill by index, then require that every slot was written exactly once. A duplicated triple leaves another slot silently at zero, which this catches.

Definition at line 262 of file reader.hpp.

References q3::Wannier90FormatReader::ProjectionData::number_of_bands, q3::Wannier90FormatReader::ProjectionData::number_of_kpoints, q3::Wannier90FormatReader::ProjectionData::number_of_wannier_functions, q3::Wannier90FormatReader::ProjectionData::projections, and q3::internal::wannier90_format::require_plausible_element_count().

Referenced by q3::import_wannier90_files().

Member Data Documentation

electron_volts_per_rydberg

constexpr Real q3::Wannier90FormatReader::electron_volts_per_rydberg = constants::RY_TO_EV

staticconstexpr

eV per Rydberg; .eig is eV, WannierInputs is Rydberg.

Definition at line 125 of file reader.hpp.

Referenced by read_eigenvalues().

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

• src/io/interpolation/wannier90/reader.hpp