Quantum 3xplorer (Q3)
An AI-native quantum simulation engine
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q3::PlanewaveKohnShamSCFSetupSummary Struct Reference

#include <reporter.hpp>

Public Attributes

int band_group_size = 1
 Ranks sharing a k-point pool, however that pool divides its work.
 
bool bands_are_distributed = false
 True when those ranks divide the bands rather than the reciprocal-space coefficients.
 
Real cell_volume
 
Real charge_density_energy_cutoff
 
int davidson_basis_expansion_factor = 0
 Davidson working basis as a multiple of the band count; 0 when not iterative.
 
bool density_symmetrization_active
 
std::string diagonalizer_name
 
Real ewald_energy
 
int fft_rho_grid_dimension_1
 
int fft_rho_grid_dimension_2
 
int fft_rho_grid_dimension_3
 
int fft_wave_grid_dimension_1
 
int fft_wave_grid_dimension_2
 
int fft_wave_grid_dimension_3
 
Real lattice_parameter
 
int max_plane_waves_per_kpoint
 
std::string mixer_name
 
Real mixing_beta
 
int number_of_atoms
 
int number_of_bands
 
Real number_of_electrons
 
int number_of_g_vectors
 
int number_of_kpoint_pools = 1
 
int number_of_kpoints
 
int number_of_processes = 1
 
int number_of_shells
 
int number_of_spin_components
 
int number_of_symmetry_operations
 
bool replicated_plane_wave_fallback_active = false
 
Real wavefunction_energy_cutoff
 
std::string xc_functional_name
 

Detailed Description

All data needed to produce the post-initialization setup summary log block.

Definition at line 38 of file reporter.hpp.

Member Data Documentation

◆ band_group_size

int q3::PlanewaveKohnShamSCFSetupSummary::band_group_size = 1

Ranks sharing a k-point pool, however that pool divides its work.

Definition at line 86 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::log_representation_summary(), and q3::PlanewaveKohnShamSCFReporter::report_setup_summary().

◆ bands_are_distributed

bool q3::PlanewaveKohnShamSCFSetupSummary::bands_are_distributed = false

True when those ranks divide the bands rather than the reciprocal-space coefficients.

Definition at line 89 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::log_representation_summary(), and q3::PlanewaveKohnShamSCFReporter::report_setup_summary().

◆ cell_volume

Real q3::PlanewaveKohnShamSCFSetupSummary::cell_volume

Definition at line 41 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::log_representation_summary(), and q3::PlanewaveKohnShamSCFReporter::report_setup_summary().

◆ charge_density_energy_cutoff

Real q3::PlanewaveKohnShamSCFSetupSummary::charge_density_energy_cutoff

Definition at line 46 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::log_representation_summary(), and q3::PlanewaveKohnShamSCFReporter::report_setup_summary().

◆ davidson_basis_expansion_factor

int q3::PlanewaveKohnShamSCFSetupSummary::davidson_basis_expansion_factor = 0

Davidson working basis as a multiple of the band count; 0 when not iterative.

Definition at line 66 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::log_representation_summary(), and q3::PlanewaveKohnShamSCFReporter::report_setup_summary().

◆ density_symmetrization_active

bool q3::PlanewaveKohnShamSCFSetupSummary::density_symmetrization_active

Definition at line 74 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::log_representation_summary(), and q3::PlanewaveKohnShamSCFReporter::report_setup_summary().

◆ diagonalizer_name

std::string q3::PlanewaveKohnShamSCFSetupSummary::diagonalizer_name

Definition at line 64 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::log_representation_summary(), and q3::PlanewaveKohnShamSCFReporter::report_setup_summary().

◆ ewald_energy

Real q3::PlanewaveKohnShamSCFSetupSummary::ewald_energy

Definition at line 71 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::log_representation_summary(), and q3::PlanewaveKohnShamSCFReporter::report_setup_summary().

◆ fft_rho_grid_dimension_1

int q3::PlanewaveKohnShamSCFSetupSummary::fft_rho_grid_dimension_1

Definition at line 47 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::log_representation_summary(), and q3::PlanewaveKohnShamSCFReporter::report_setup_summary().

◆ fft_rho_grid_dimension_2

int q3::PlanewaveKohnShamSCFSetupSummary::fft_rho_grid_dimension_2

Definition at line 48 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::log_representation_summary(), and q3::PlanewaveKohnShamSCFReporter::report_setup_summary().

◆ fft_rho_grid_dimension_3

int q3::PlanewaveKohnShamSCFSetupSummary::fft_rho_grid_dimension_3

Definition at line 49 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::log_representation_summary(), and q3::PlanewaveKohnShamSCFReporter::report_setup_summary().

◆ fft_wave_grid_dimension_1

int q3::PlanewaveKohnShamSCFSetupSummary::fft_wave_grid_dimension_1

Definition at line 50 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::log_representation_summary(), and q3::PlanewaveKohnShamSCFReporter::report_setup_summary().

◆ fft_wave_grid_dimension_2

int q3::PlanewaveKohnShamSCFSetupSummary::fft_wave_grid_dimension_2

Definition at line 51 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::log_representation_summary(), and q3::PlanewaveKohnShamSCFReporter::report_setup_summary().

◆ fft_wave_grid_dimension_3

int q3::PlanewaveKohnShamSCFSetupSummary::fft_wave_grid_dimension_3

Definition at line 52 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::log_representation_summary(), and q3::PlanewaveKohnShamSCFReporter::report_setup_summary().

◆ lattice_parameter

Real q3::PlanewaveKohnShamSCFSetupSummary::lattice_parameter

Definition at line 40 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::log_representation_summary(), and q3::PlanewaveKohnShamSCFReporter::report_setup_summary().

◆ max_plane_waves_per_kpoint

int q3::PlanewaveKohnShamSCFSetupSummary::max_plane_waves_per_kpoint

Definition at line 55 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::log_representation_summary(), and q3::PlanewaveKohnShamSCFReporter::report_setup_summary().

◆ mixer_name

std::string q3::PlanewaveKohnShamSCFSetupSummary::mixer_name

Definition at line 67 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::log_representation_summary(), and q3::PlanewaveKohnShamSCFReporter::report_setup_summary().

◆ mixing_beta

Real q3::PlanewaveKohnShamSCFSetupSummary::mixing_beta

Definition at line 68 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::log_representation_summary(), and q3::PlanewaveKohnShamSCFReporter::report_setup_summary().

◆ number_of_atoms

int q3::PlanewaveKohnShamSCFSetupSummary::number_of_atoms

Definition at line 42 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::log_representation_summary(), and q3::PlanewaveKohnShamSCFReporter::report_setup_summary().

◆ number_of_bands

int q3::PlanewaveKohnShamSCFSetupSummary::number_of_bands

Definition at line 60 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::log_representation_summary(), and q3::PlanewaveKohnShamSCFReporter::report_setup_summary().

◆ number_of_electrons

Real q3::PlanewaveKohnShamSCFSetupSummary::number_of_electrons

Definition at line 59 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::log_representation_summary(), and q3::PlanewaveKohnShamSCFReporter::report_setup_summary().

◆ number_of_g_vectors

int q3::PlanewaveKohnShamSCFSetupSummary::number_of_g_vectors

Definition at line 53 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::log_representation_summary(), and q3::PlanewaveKohnShamSCFReporter::report_setup_summary().

◆ number_of_kpoint_pools

int q3::PlanewaveKohnShamSCFSetupSummary::number_of_kpoint_pools = 1

Definition at line 84 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::log_representation_summary(), and q3::PlanewaveKohnShamSCFReporter::report_setup_summary().

◆ number_of_kpoints

int q3::PlanewaveKohnShamSCFSetupSummary::number_of_kpoints

Definition at line 54 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::log_representation_summary(), and q3::PlanewaveKohnShamSCFReporter::report_setup_summary().

◆ number_of_processes

int q3::PlanewaveKohnShamSCFSetupSummary::number_of_processes = 1

Parallel topology, as it ended up rather than as it was requested. Set only for MPI runs; number_of_processes stays 1 in serial, which is what suppresses the block below.

Definition at line 83 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::log_representation_summary(), and q3::PlanewaveKohnShamSCFReporter::report_setup_summary().

◆ number_of_shells

int q3::PlanewaveKohnShamSCFSetupSummary::number_of_shells

Definition at line 75 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::log_representation_summary(), and q3::PlanewaveKohnShamSCFReporter::report_setup_summary().

◆ number_of_spin_components

int q3::PlanewaveKohnShamSCFSetupSummary::number_of_spin_components

Definition at line 58 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::log_representation_summary(), and q3::PlanewaveKohnShamSCFReporter::report_setup_summary().

◆ number_of_symmetry_operations

int q3::PlanewaveKohnShamSCFSetupSummary::number_of_symmetry_operations

Definition at line 76 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::log_representation_summary(), and q3::PlanewaveKohnShamSCFReporter::report_setup_summary().

◆ replicated_plane_wave_fallback_active

bool q3::PlanewaveKohnShamSCFSetupSummary::replicated_plane_wave_fallback_active = false

Definition at line 87 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::log_representation_summary(), and q3::PlanewaveKohnShamSCFReporter::report_setup_summary().

◆ wavefunction_energy_cutoff

Real q3::PlanewaveKohnShamSCFSetupSummary::wavefunction_energy_cutoff

Definition at line 45 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::log_representation_summary(), and q3::PlanewaveKohnShamSCFReporter::report_setup_summary().

◆ xc_functional_name

std::string q3::PlanewaveKohnShamSCFSetupSummary::xc_functional_name

Definition at line 63 of file reporter.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::log_representation_summary(), and q3::PlanewaveKohnShamSCFReporter::report_setup_summary().

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