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

#include <init.hpp>

+ Inheritance diagram for q3::ExchangeCorrelationPotentialCalculator:

Public Member Functions

virtual ~ExchangeCorrelationPotentialCalculator ()=default
 
virtual void evaluate_spin_polarized (const std::vector< Real > &exchange_correlation_density_up, const std::vector< Real > &exchange_correlation_density_down, const std::vector< Complex > &exchange_correlation_density_up_g, const std::vector< Complex > &exchange_correlation_density_down_g, std::vector< Real > &exchange_correlation_potential_up, std::vector< Real > &exchange_correlation_potential_down, std::vector< Real > &exchange_correlation_energy_density) const =0
 Fill per-spin V_xc and the energy density for an LSDA density pair.
 
virtual void evaluate_unpolarized (const std::vector< Real > &exchange_correlation_density, const std::vector< Complex > &exchange_correlation_density_g, std::vector< Real > &exchange_correlation_potential, std::vector< Real > &exchange_correlation_energy_density) const =0
 Fill V_xc and the energy density for a spin-unpolarized density.
 

Detailed Description

Definition at line 30 of file init.hpp.

Constructor & Destructor Documentation

◆ ~ExchangeCorrelationPotentialCalculator()

virtual q3::ExchangeCorrelationPotentialCalculator::~ExchangeCorrelationPotentialCalculator ( )
virtualdefault

Member Function Documentation

◆ evaluate_spin_polarized()

virtual void q3::ExchangeCorrelationPotentialCalculator::evaluate_spin_polarized ( const std::vector< Real > &  exchange_correlation_density_up,
const std::vector< Real > &  exchange_correlation_density_down,
const std::vector< Complex > &  exchange_correlation_density_up_g,
const std::vector< Complex > &  exchange_correlation_density_down_g,
std::vector< Real > &  exchange_correlation_potential_up,
std::vector< Real > &  exchange_correlation_potential_down,
std::vector< Real > &  exchange_correlation_energy_density 
) const
pure virtual

Fill per-spin V_xc and the energy density for an LSDA density pair.

Implemented in q3::LocalDensityExchangeCorrelationPotentialCalculator, and q3::GradientCorrectedExchangeCorrelationPotentialCalculator.

◆ evaluate_unpolarized()

virtual void q3::ExchangeCorrelationPotentialCalculator::evaluate_unpolarized ( const std::vector< Real > &  exchange_correlation_density,
const std::vector< Complex > &  exchange_correlation_density_g,
std::vector< Real > &  exchange_correlation_potential,
std::vector< Real > &  exchange_correlation_energy_density 
) const
pure virtual

Fill V_xc and the energy density for a spin-unpolarized density.

Implemented in q3::LocalDensityExchangeCorrelationPotentialCalculator, and q3::GradientCorrectedExchangeCorrelationPotentialCalculator.

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