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Public Member Functions | List of all members
q3::KPointsGrid Class Reference

#include <kpoints_grid.hpp>

Public Member Functions

 KPointsGrid ()=default
 
void add_kpoint (const KPoint &kpoint)
 
void generate (int grid_dimension_x, int grid_dimension_y, int grid_dimension_z, int shift_x, int shift_y, int shift_z)
 
const std::array< int, 3 > & grid_dimensions () const
 
const std::array< int, 3 > & grid_shifts () const
 
const std::vector< KPoint > & kpoints () const
 
int number_of_kpoints () const
 
const KPoint & operator[] (int index) const
 
void pretty_print () const
 
void scale_weights (Real factor)
 
void set_grid_metadata (const std::array< int, 3 > &dimensions, const std::array< int, 3 > &shifts)
 

Detailed Description

Generates and stores Monkhorst-Pack k-point meshes.

Definition at line 26 of file kpoints_grid.hpp.

Constructor & Destructor Documentation

◆ KPointsGrid()

q3::KPointsGrid::KPointsGrid ( )
default

Member Function Documentation

◆ add_kpoint()

void q3::KPointsGrid::add_kpoint ( const KPoint &  kpoint)
inline

Add a single k-point (used by IBZ reduction).

Definition at line 84 of file kpoints_grid.hpp.

Referenced by q3::parallel::KPointDistributor::KPointDistributor(), q3::build_global_kpoint_grid_from_input(), q3::SymmetryAnalyzer::reduce_kpoints(), and q3::SymmetryAnalyzer::reduce_kpoints_internal().

◆ generate()

void q3::KPointsGrid::generate ( int  grid_dimension_x,
int  grid_dimension_y,
int  grid_dimension_z,
int  shift_x,
int  shift_y,
int  shift_z 
)
inline

Generate Monkhorst-Pack mesh with dimensions and offsets. Offsets are 0 or 1 (as in QE input).

Definition at line 34 of file kpoints_grid.hpp.

References q3::Point3D::coordinates, q3::WeightedPoint3D::weight, q3::Vector3D::x, q3::Vector3D::y, and q3::Vector3D::z.

Referenced by q3::build_global_kpoint_grid_from_input(), and q3::SymmetryAnalyzer::reduce_kpoints().

◆ grid_dimensions()

const std::array< int, 3 > & q3::KPointsGrid::grid_dimensions ( ) const
inline

Access the grid dimensions (x, y, z).

Definition at line 105 of file kpoints_grid.hpp.

Referenced by q3::parallel::KPointDistributor::KPointDistributor(), q3::build_mean_field_record(), q3::PlanewaveKohnShamSCFIterator::initialize_representation(), q3::SymmetryAnalyzer::reduce_kpoints(), and q3::SymmetryAnalyzer::reduce_kpoints_internal().

◆ grid_shifts()

const std::array< int, 3 > & q3::KPointsGrid::grid_shifts ( ) const
inline

Access the grid shifts (x, y, z).

Definition at line 112 of file kpoints_grid.hpp.

Referenced by q3::parallel::KPointDistributor::KPointDistributor(), q3::build_mean_field_record(), q3::PlanewaveKohnShamSCFIterator::initialize_representation(), q3::SymmetryAnalyzer::reduce_kpoints(), and q3::SymmetryAnalyzer::reduce_kpoints_internal().

◆ kpoints()

const std::vector< KPoint > & q3::KPointsGrid::kpoints ( ) const
inline

Definition at line 74 of file kpoints_grid.hpp.

Referenced by q3::SymmetryAnalyzer::reduce_kpoints_internal().

◆ number_of_kpoints()

int q3::KPointsGrid::number_of_kpoints ( ) const
inline

Definition at line 71 of file kpoints_grid.hpp.

Referenced by q3::parallel::KPointDistributor::KPointDistributor(), q3::PlanewavePseudopotentialKohnShamSCFIterator::accumulate_hubbard_occupation_and_potential(), q3::UltrasoftPlanewavePseudopotentialKohnShamSCFIterator::accumulate_projector_overlaps(), q3::PlanewaveKohnShamQuantumSystem::allocate_electronic_states(), q3::assemble_global_eigenvalues_at_kpoints(), q3::assemble_global_kpoint_state_blocks(), q3::build_mean_field_record(), q3::PlanewaveWannierCapture::build_ultrasoft(), q3::internal::build_wannier_interface_record(), q3::KineticStressTensorCalculator::compute(), q3::HubbardStressTensorCalculator::compute(), q3::NonlocalPseudopotentialStressTensorCalculator::compute(), q3::HubbardForceCalculator::compute(), q3::NonlocalPseudopotentialForceCalculator::compute(), q3::PlanewaveKohnShamEnergyCalculator::compute_band_energy(), q3::PlanewaveKohnShamEnergyCalculator::compute_smearing_entropy(), q3::create_kohn_sham_iterator(), q3::PlanewaveKohnShamSCFIterator::global_eigenvalues(), q3::PlaneWaveTable::initialize(), q3::PlanewaveBasis::initialize_kpoint_data(), q3::PlanewavePseudopotentialKohnShamSCFIterator::initialize_single_particle_states(), q3::PlanewaveKohnShamSCFIterator::log_representation_summary(), q3::PlanewaveKohnShamQuantumSystem::number_of_kpoint_states(), q3::PlanewaveKohnShamSCFIterator::number_of_kpoint_states(), pretty_print(), q3::SymmetryAnalyzer::reduce_kpoints_internal(), q3::PlanewaveKohnShamSCFIterator::report_convergence_details(), q3::PlanewavePseudopotentialKohnShamSCFIterator::setup_hubbard(), q3::PlanewaveDavidsonDiagonalizer::solve(), q3::PlanewaveDirectDiagonalizer::solve(), q3::PlanewavePseudopotentialKohnShamSCFIterator::solve_single_particle_states(), and q3::QEPlanewaveKohnShamWavefunctionCheckpoint::write_to_file().

◆ operator[]()

const KPoint & q3::KPointsGrid::operator[] ( int  index) const
inline

Definition at line 77 of file kpoints_grid.hpp.

◆ pretty_print()

void q3::KPointsGrid::pretty_print ( ) const
inline

Log the k-point grid contents with coordinates and weights.

Definition at line 119 of file kpoints_grid.hpp.

References q3::log::info(), and number_of_kpoints().

Referenced by q3::SymmetryAnalyzer::reduce_kpoints(), and q3::SymmetryAnalyzer::reduce_kpoints_internal().

◆ scale_weights()

void q3::KPointsGrid::scale_weights ( Real  factor)
inline

Scale every k-point weight by a constant factor.

Generated weights embed the spin degeneracy of 2 (they sum to 2 over the grid). Spin-polarized (LSDA) calculations enumerate the two spin channels as explicit k-point states, so each state carries half of that weight: scale by 0.5 once, right after the grid (and any IBZ reduction) is built.

Definition at line 96 of file kpoints_grid.hpp.

Referenced by q3::build_global_kpoint_grid_from_input().

◆ set_grid_metadata()

void q3::KPointsGrid::set_grid_metadata ( const std::array< int, 3 > &  dimensions,
const std::array< int, 3 > &  shifts 
)
inline

Set the Monkhorst-Pack grid metadata (dimensions and shifts).

Used by symmetry reduction and k-point distribution to preserve the requested generated-grid parameters. Explicit k-point lists retain the default zero dimensions and remain distinguishable from generated grids.

Definition at line 138 of file kpoints_grid.hpp.

Referenced by q3::parallel::KPointDistributor::KPointDistributor(), q3::SymmetryAnalyzer::reduce_kpoints(), and q3::SymmetryAnalyzer::reduce_kpoints_internal().

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