#include <init.hpp>

Public Member Functions
int	number_of_atoms () const

int	number_of_g_vectors () const

int	number_of_kpoint_states () const
	(k-point, spin) state count – the row count of eigenvalues/occupations.

int	number_of_kpoints () const

Public Attributes
std::vector< Vector3D >	atom_positions_cartesian
	Cartesian positions in alat units, parallel to `atomic_numbers`.

std::vector< int >	atom_species_indices
	0-based species index of each atom, parallel to `atomic_numbers`.

std::vector< int >	atomic_numbers

std::shared_ptr< const MeanFieldBandSource >	band_source

int	bravais_lattice_index = 0
	QE `ibrav` convention; 0 means explicit/free lattice vectors.

Real	cell_volume = 0.0

Real	charge_density_energy_cutoff = 0.0
	Plane-wave kinetic-energy cutoffs, Rydberg (BGW's `ecutrho`/`ecutwfc`).

std::vector< std::vector< Complex > >	charge_density_g

std::vector< IntegerVector3D >	charge_density_miller_indices

std::vector< std::vector< Real > >	eigenvalues_rydberg
	Indexed [kpoint_state_index][band_index]; Rydberg.

std::vector< Complex >	exchange_correlation_potential_g

std::array< int, 3 >	fft_grid_dimensions = {0, 0, 0}
	Charge-density ("dense") FFT grid dimensions.

bool	is_gamma_only = false

std::vector< Vector3D >	kpoint_coordinates
	Crystal (fractional) coordinates, one per physical k-point.

std::vector< std::vector< int > >	kpoint_g_vector_indices
	Per physical k-point, indices into `charge_density_miller_indices`.

std::array< int, 3 >	kpoint_grid_dimensions = {0, 0, 0}

std::array< int, 3 >	kpoint_grid_shifts = {0, 0, 0}

std::vector< Real >	kpoint_weights
	Engine-convention weights; formats renormalize as they require.

Real	lattice_parameter = 0.0

Matrix3x3	lattice_vectors

std::vector< std::vector< std::vector< Real > > >	nonlocal_coefficients

int	number_of_bands = 0

int	number_of_spin_components = 1

std::vector< std::vector< Real > >	occupations
	Indexed [kpoint_state_index][band_index]; max 1 per (k, spin) state.

std::vector< int >	plane_waves_per_kpoint

std::shared_ptr< const MeanFieldProjectorSource >	projector_source

std::vector< int >	projectors_per_species
	Projector channels – one per (β, m) – of each species.

Matrix3x3	reciprocal_lattice_vectors

std::vector< std::vector< Complex > >	self_consistent_potential_g

std::vector< SymmetryOperation >	symmetry_operations

Real	two_pi_over_lattice_parameter = 0.0

Real	wavefunction_energy_cutoff = 0.0

Detailed Description

Definition at line 71 of file init.hpp.

Member Function Documentation

◆ number_of_atoms()

int q3::MeanFieldRecord::number_of_atoms ( ) const

inline

Definition at line 188 of file init.hpp.

◆ number_of_g_vectors()

int q3::MeanFieldRecord::number_of_g_vectors ( ) const

inline

Definition at line 192 of file init.hpp.

Referenced by q3::BerkeleyGWFieldFile::write().

◆ number_of_kpoint_states()

int q3::MeanFieldRecord::number_of_kpoint_states ( ) const

inline

(k-point, spin) state count – the row count of eigenvalues/occupations.

Definition at line 197 of file init.hpp.

Referenced by q3::build_mean_field_record(), and q3::write_mean_field_record().

◆ number_of_kpoints()

int q3::MeanFieldRecord::number_of_kpoints ( ) const

inline

Definition at line 184 of file init.hpp.

Member Data Documentation

◆ atom_positions_cartesian

std::vector<Vector3D> q3::MeanFieldRecord::atom_positions_cartesian

Cartesian positions in alat units, parallel to atomic_numbers.

Definition at line 83 of file init.hpp.

Referenced by q3::build_mean_field_record(), q3::read_mean_field_record(), and q3::write_mean_field_record().

◆ atom_species_indices

std::vector<int> q3::MeanFieldRecord::atom_species_indices

0-based species index of each atom, parallel to atomic_numbers.

Filled only when the projectors were requested (control.mean_field_export_kleinman_bylander_projectors), and only for norm-conserving datasets: then V_NL = Σ_atom |β⟩ D ⟨β| is the whole nonlocal part of H. projector_source stays null otherwise, and the VKB file is not written.

Definition at line 173 of file init.hpp.

Referenced by q3::add_kleinman_bylander_projectors_to_mean_field_record().

◆ atomic_numbers

std::vector<int> q3::MeanFieldRecord::atomic_numbers

Definition at line 84 of file init.hpp.

Referenced by q3::build_mean_field_record(), q3::read_mean_field_record(), and q3::write_mean_field_record().

◆ band_source

std::shared_ptr<const MeanFieldBandSource> q3::MeanFieldRecord::band_source

Definition at line 132 of file init.hpp.

Referenced by q3::build_mean_field_record(), q3::read_mean_field_record(), and q3::write_mean_field_record().

◆ bravais_lattice_index

int q3::MeanFieldRecord::bravais_lattice_index = 0

QE ibrav convention; 0 means explicit/free lattice vectors.

Definition at line 74 of file init.hpp.

Referenced by q3::build_mean_field_record(), q3::read_mean_field_record(), and q3::write_mean_field_record().

◆ cell_volume

Real q3::MeanFieldRecord::cell_volume = 0.0

Definition at line 77 of file init.hpp.

Referenced by q3::build_mean_field_record(), q3::read_mean_field_record(), q3::write_mean_field_record(), and q3::BerkeleyGWChargeDensityFile::write_to_file().

◆ charge_density_energy_cutoff

Real q3::MeanFieldRecord::charge_density_energy_cutoff = 0.0

Plane-wave kinetic-energy cutoffs, Rydberg (BGW's ecutrho/ecutwfc).

Definition at line 107 of file init.hpp.

Referenced by q3::build_mean_field_record(), q3::read_mean_field_record(), and q3::write_mean_field_record().

◆ charge_density_g

std::vector<std::vector<Complex> > q3::MeanFieldRecord::charge_density_g

Charge density on the charge-density G set, one entry per spin channel, each parallel to charge_density_miller_indices.

G-space rather than real-space on purpose. The engine holds rho(r) and the writers used to call PlanewaveBasis::rho_r_to_g() themselves – a computation, which a converter reading files has no basis to perform. Doing the transform once while the record is built keeps the record purely descriptive, and matches exchange_correlation_potential_g, which is G-space already. Not scaled by the cell volume: that is BerkeleyGW's convention, applied by its writer.

Definition at line 148 of file init.hpp.

Referenced by q3::build_mean_field_record(), q3::read_mean_field_record(), q3::write_mean_field_record(), and q3::BerkeleyGWChargeDensityFile::write_to_file().

◆ charge_density_miller_indices

std::vector<IntegerVector3D> q3::MeanFieldRecord::charge_density_miller_indices

Miller indices of the charge-density G set, in the engine's own order. Only the integer indices are kept: every mean-field format writes those, and none of them needs the Cartesian coordinates or |G|^2 that the engine's GVector also carries. Keeping this order stable matters – per-k-point G sets below index into it.

Definition at line 104 of file init.hpp.

Referenced by q3::build_mean_field_record(), q3::read_mean_field_record(), q3::BerkeleyGWRecordWriter::write_charge_density_gvectors(), q3::BerkeleyGWRecordWriter::write_kpoint_gvectors(), q3::write_mean_field_record(), and q3::BerkeleyGWExchangeCorrelationFile::write_to_file().

◆ eigenvalues_rydberg

std::vector<std::vector<Real> > q3::MeanFieldRecord::eigenvalues_rydberg

Indexed [kpoint_state_index][band_index]; Rydberg.

Definition at line 129 of file init.hpp.

Referenced by q3::build_mean_field_record(), q3::read_mean_field_record(), and q3::write_mean_field_record().

◆ exchange_correlation_potential_g

std::vector<Complex> q3::MeanFieldRecord::exchange_correlation_potential_g

Exchange-correlation potential on the charge-density G set, Rydberg, parallel to charge_density_miller_indices. Empty when the producing run did not have one; vxc.dat export refuses rather than inventing values.

Definition at line 154 of file init.hpp.

Referenced by q3::build_mean_field_record(), q3::read_mean_field_record(), q3::write_mean_field_record(), q3::BerkeleyGWExchangeCorrelationFile::write_to_file(), and q3::BerkeleyGWExchangeCorrelationPotentialFile::write_to_file().

◆ fft_grid_dimensions

std::array<int, 3> q3::MeanFieldRecord::fft_grid_dimensions = {0, 0, 0}

Charge-density ("dense") FFT grid dimensions.

Definition at line 96 of file init.hpp.

Referenced by q3::build_mean_field_record(), q3::read_mean_field_record(), and q3::write_mean_field_record().

◆ is_gamma_only

bool q3::MeanFieldRecord::is_gamma_only = false

Definition at line 105 of file init.hpp.

Referenced by q3::build_mean_field_record(), q3::read_mean_field_record(), q3::write_mean_field_record(), and q3::BerkeleyGWExchangeCorrelationFile::write_to_file().

◆ kpoint_coordinates

std::vector<Vector3D> q3::MeanFieldRecord::kpoint_coordinates

Crystal (fractional) coordinates, one per physical k-point.

Definition at line 118 of file init.hpp.

Referenced by q3::build_mean_field_record(), q3::read_mean_field_record(), q3::BerkeleyGWRecordWriter::write_kpoint_coordinates(), and q3::write_mean_field_record().

◆ kpoint_g_vector_indices

std::vector<std::vector<int> > q3::MeanFieldRecord::kpoint_g_vector_indices

Per physical k-point, indices into charge_density_miller_indices.

Definition at line 123 of file init.hpp.

Referenced by q3::build_mean_field_record(), q3::read_mean_field_record(), q3::BerkeleyGWRecordWriter::write_kpoint_gvectors(), and q3::write_mean_field_record().

◆ kpoint_grid_dimensions

std::array<int, 3> q3::MeanFieldRecord::kpoint_grid_dimensions = {0, 0, 0}

Monkhorst-Pack grid dimensions and 0/1 shift flags as requested. Explicit k-point lists retain zero dimensions and shifts.

Definition at line 115 of file init.hpp.

Referenced by q3::build_mean_field_record(), q3::read_mean_field_record(), and q3::write_mean_field_record().

◆ kpoint_grid_shifts

std::array<int, 3> q3::MeanFieldRecord::kpoint_grid_shifts = {0, 0, 0}

Definition at line 116 of file init.hpp.

Referenced by q3::build_mean_field_record(), q3::read_mean_field_record(), and q3::write_mean_field_record().

◆ kpoint_weights

std::vector<Real> q3::MeanFieldRecord::kpoint_weights

Engine-convention weights; formats renormalize as they require.

Definition at line 120 of file init.hpp.

Referenced by q3::build_mean_field_record(), q3::read_mean_field_record(), q3::write_mean_field_record(), and q3::BerkeleyGWRecordWriter::write_normalized_kpoint_weights().

◆ lattice_parameter

Real q3::MeanFieldRecord::lattice_parameter = 0.0

Definition at line 75 of file init.hpp.

Referenced by q3::build_mean_field_record(), q3::read_mean_field_record(), and q3::write_mean_field_record().

◆ lattice_vectors

Matrix3x3 q3::MeanFieldRecord::lattice_vectors

Definition at line 78 of file init.hpp.

Referenced by q3::build_mean_field_record(), q3::read_mean_field_record(), and q3::write_mean_field_record().

◆ nonlocal_coefficients

std::vector<std::vector<std::vector<Real> > > q3::MeanFieldRecord::nonlocal_coefficients

D_ij in Rydberg, indexed [spin][atom], each block projectors_per_species[species] squared values with the first index fastest – the channel order of projector_source's rows for that atom.

Definition at line 181 of file init.hpp.

Referenced by q3::add_kleinman_bylander_projectors_to_mean_field_record().

◆ number_of_bands

int q3::MeanFieldRecord::number_of_bands = 0

Definition at line 126 of file init.hpp.

Referenced by q3::build_mean_field_record(), q3::read_mean_field_record(), q3::write_mean_field_record(), and q3::BerkeleyGWExchangeCorrelationFile::write_to_file().

◆ number_of_spin_components

int q3::MeanFieldRecord::number_of_spin_components = 1

Definition at line 127 of file init.hpp.

Referenced by q3::add_kleinman_bylander_projectors_to_mean_field_record(), q3::build_mean_field_record(), q3::read_mean_field_record(), q3::BerkeleyGWFieldFile::write(), q3::write_mean_field_record(), q3::BerkeleyGWExchangeCorrelationFile::write_to_file(), q3::BerkeleyGWExchangeCorrelationPotentialFile::write_to_file(), and q3::BerkeleyGWWavefunctionFile::write_to_file().

◆ occupations

std::vector<std::vector<Real> > q3::MeanFieldRecord::occupations

Indexed [kpoint_state_index][band_index]; max 1 per (k, spin) state.

Definition at line 131 of file init.hpp.

Referenced by q3::build_mean_field_record(), q3::read_mean_field_record(), and q3::write_mean_field_record().

◆ plane_waves_per_kpoint

std::vector<int> q3::MeanFieldRecord::plane_waves_per_kpoint

Definition at line 121 of file init.hpp.

Referenced by q3::build_mean_field_record(), q3::read_mean_field_record(), q3::BerkeleyGWRecordWriter::write_kpoint_gvectors(), q3::write_mean_field_record(), and q3::BerkeleyGWRecordWriter::write_plane_wave_counts().

◆ projector_source

std::shared_ptr<const MeanFieldProjectorSource> q3::MeanFieldRecord::projector_source

Definition at line 182 of file init.hpp.

Referenced by q3::BerkeleyGWExporter::export_to_directory().

◆ projectors_per_species

std::vector<int> q3::MeanFieldRecord::projectors_per_species

Projector channels – one per (β, m) – of each species.

Definition at line 175 of file init.hpp.

Referenced by q3::add_kleinman_bylander_projectors_to_mean_field_record().

◆ reciprocal_lattice_vectors

Matrix3x3 q3::MeanFieldRecord::reciprocal_lattice_vectors

Definition at line 79 of file init.hpp.

Referenced by q3::build_mean_field_record(), q3::read_mean_field_record(), and q3::write_mean_field_record().

◆ self_consistent_potential_g

std::vector<std::vector<Complex> > q3::MeanFieldRecord::self_consistent_potential_g

The local Kohn-Sham potential the Hamiltonian applied – ionic local plus Hartree plus exchange-correlation – one entry per spin channel, Rydberg, parallel to charge_density_miller_indices, G = 0 the cell average. Empty when the producing run did not have one, which includes every record read back from mean-field.q3mf; VSC export then refuses.

Definition at line 162 of file init.hpp.

Referenced by q3::build_mean_field_record(), and q3::BerkeleyGWSelfConsistentPotentialFile::write_to_file().

◆ symmetry_operations

std::vector<SymmetryOperation> q3::MeanFieldRecord::symmetry_operations

Already resolved, so a converter never needs spglib. reciprocal_rotation is (rotation^-1)^T, which is what BerkeleyGW's tnp record is built from – see berkeleygw/header.hpp.

Definition at line 92 of file init.hpp.

Referenced by q3::build_mean_field_record(), q3::read_mean_field_record(), q3::BerkeleyGWCommonHeader::write(), and q3::write_mean_field_record().

◆ two_pi_over_lattice_parameter

Real q3::MeanFieldRecord::two_pi_over_lattice_parameter = 0.0

Definition at line 76 of file init.hpp.

Referenced by q3::build_mean_field_record(), q3::read_mean_field_record(), and q3::write_mean_field_record().

◆ wavefunction_energy_cutoff

Real q3::MeanFieldRecord::wavefunction_energy_cutoff = 0.0

Definition at line 108 of file init.hpp.

Referenced by q3::build_mean_field_record(), q3::read_mean_field_record(), and q3::write_mean_field_record().

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

src/io/mean_field_record/init.hpp

Public Member Functions

Public Attributes

Detailed Description

Member Function Documentation

◆ number_of_atoms()

◆ number_of_g_vectors()

◆ number_of_kpoint_states()

◆ number_of_kpoints()

Member Data Documentation

◆ atom_positions_cartesian

◆ atom_species_indices

◆ atomic_numbers

◆ band_source

◆ bravais_lattice_index

◆ cell_volume

◆ charge_density_energy_cutoff

◆ charge_density_g

◆ charge_density_miller_indices

◆ eigenvalues_rydberg

◆ exchange_correlation_potential_g

◆ fft_grid_dimensions

◆ is_gamma_only

◆ kpoint_coordinates

◆ kpoint_g_vector_indices

◆ kpoint_grid_dimensions

◆ kpoint_grid_shifts

◆ kpoint_weights

◆ lattice_parameter

◆ lattice_vectors

◆ nonlocal_coefficients

◆ number_of_bands

◆ number_of_spin_components

◆ occupations

◆ plane_waves_per_kpoint

◆ projector_source

◆ projectors_per_species

◆ reciprocal_lattice_vectors

◆ self_consistent_potential_g

◆ symmetry_operations

◆ two_pi_over_lattice_parameter

◆ wavefunction_energy_cutoff