q3::CoreChargeDensityTable Class Reference

#include <core_charge_density_table.hpp>

Public Member Functions
	CoreChargeDensityTable ()=default
bool	has_core_charge_for_species (int species_type_index) const
void	initialize (const UniformQGrid &q_grid, const PseudopotentialSet &pseudopotential_set, const std::vector< int > &mesh_sizes, int number_of_species_types)
Real	interpolate (int species_type_index, Real q_value) const
Real	interpolate_derivative (int species_type_index, Real q_value) const
const UniformQGrid &	q_grid () const

Detailed Description

Definition at line 23 of file core_charge_density_table.hpp.

Constructor & Destructor Documentation

CoreChargeDensityTable()

q3::CoreChargeDensityTable::CoreChargeDensityTable ( )

default

Member Function Documentation

has_core_charge_for_species()

bool q3::CoreChargeDensityTable::has_core_charge_for_species ( int  species_type_index ) const

inline

Definition at line 78 of file core_charge_density_table.hpp.

initialize()

void q3::CoreChargeDensityTable::initialize ( const UniformQGrid &  q_grid, const PseudopotentialSet &  pseudopotential_set, const std::vector< int > &  mesh_sizes, int  number_of_species_types  )

inline

Initialize the table by evaluating ρ_core(q) on a uniform q-grid for each species.

Definition at line 30 of file core_charge_density_table.hpp.

References q3::calculate_core_charge_density_at_q(), q3::UniformQGrid::number_of_q_points, q_grid(), and q3::UniformQGrid::q_point_values().

Referenced by q3::NormConservingPlanewaveBasis::init().

interpolate()

Real q3::CoreChargeDensityTable::interpolate ( int  species_type_index, Real  q_value  ) const

inline

Interpolate ρ_core(q) for a given species at arbitrary q value.

Definition at line 57 of file core_charge_density_table.hpp.

Referenced by q3::CoreChargeData::initialize(), q3::NormConservingPlanewaveBasis::interpolate_core_charge_density(), and q3::NormConservingPlanewaveBasis::interpolate_rho_core().

interpolate_derivative()

Real q3::CoreChargeDensityTable::interpolate_derivative ( int  species_type_index, Real  q_value  ) const

inline

Interpolate the derivative dρ_core/dq for a given species at arbitrary q value.

Definition at line 67 of file core_charge_density_table.hpp.

Referenced by q3::NormConservingPlanewaveBasis::interpolate_core_charge_density_derivative().

q_grid()

const UniformQGrid & q3::CoreChargeDensityTable::q_grid ( ) const

inline

Definition at line 74 of file core_charge_density_table.hpp.

Referenced by initialize().

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

• src/layer_3_representation/basis/planewave/pseudopotential/internal/core_charge_density_table.hpp