Quantum 3xplorer (Q3)
An AI-native quantum simulation engine
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Public Member Functions | List of all members
q3::CoreChargeData Class Reference

#include <core_charge_data.hpp>

Public Member Functions

 CoreChargeData ()=default
 
const std::vector< Complex > & core_charge_density_reciprocal () const
 
bool has_nonlinear_core_correction () const
 
void initialize (const Crystal &crystal_structure, const PlanewaveBasis &planewave_basis, const PseudopotentialSet &pseudopotential_set, const std::vector< Real > &g_vector_magnitudes, Real cell_volume, const CoreChargeDensityTable &core_charge_density_table)
 

Detailed Description

Definition at line 24 of file core_charge_data.hpp.

Constructor & Destructor Documentation

◆ CoreChargeData()

q3::CoreChargeData::CoreChargeData ( )
default

Member Function Documentation

◆ core_charge_density_reciprocal()

const std::vector< Complex > & q3::CoreChargeData::core_charge_density_reciprocal ( ) const
inline

Definition at line 84 of file core_charge_data.hpp.

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

◆ has_nonlinear_core_correction()

bool q3::CoreChargeData::has_nonlinear_core_correction ( ) const
inline

Definition at line 80 of file core_charge_data.hpp.

Referenced by q3::NormConservingPlanewaveBasis::has_nonlinear_core_correction(), and initialize().

◆ initialize()

void q3::CoreChargeData::initialize ( const Crystal &  crystal_structure,
const PlanewaveBasis &  planewave_basis,
const PseudopotentialSet &  pseudopotential_set,
const std::vector< Real > &  g_vector_magnitudes,
Real  cell_volume,
const CoreChargeDensityTable &  core_charge_density_table 
)
inline

Initialize using the pre-built CoreChargeDensityTable to avoid redundant Bessel transforms. Computes ρ_core(G) via interpolation.

Definition at line 32 of file core_charge_data.hpp.

References q3::compute_phase_factor(), q3::Crystal::convert_from_crystal_to_cartesian(), q3::PlanewaveBasis::g_vectors(), has_nonlinear_core_correction(), q3::CoreChargeDensityTable::interpolate(), q3::Crystal::number_of_atoms(), q3::PseudopotentialSet::size(), q3::Crystal::species_type_index(), and q3::constants::two_pi.

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

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