q3::EffectivePotentialResult Struct Reference

#include <result.hpp>

Public Attributes
std::vector< Complex >	charge_density_g
Real	exchange_correlation_energy = 0.0
Real	exchange_correlation_potential_energy = 0.0
std::vector< Complex >	exchange_correlation_potential_g
Real	hartree_energy = 0.0
std::vector< std::vector< Real > >	real_space_potential
std::vector< Complex >	total_potential_g
std::vector< std::vector< Complex > >	total_potential_g_by_spin

Detailed Description

Definition at line 16 of file result.hpp.

Member Data Documentation

charge_density_g

std::vector<Complex> q3::EffectivePotentialResult::charge_density_g

Definition at line 17 of file result.hpp.

Referenced by q3::PlanewaveEffectivePotentialCalculator::compute(), and q3::PlanewavePseudopotentialKohnShamSCFIterator::compute_effective_potential_from_density().

exchange_correlation_energy

Real q3::EffectivePotentialResult::exchange_correlation_energy = 0.0

Definition at line 36 of file result.hpp.

Referenced by q3::PlanewaveEffectivePotentialCalculator::compute(), and q3::PlanewavePseudopotentialKohnShamSCFIterator::compute_effective_potential_from_density().

exchange_correlation_potential_energy

Real q3::EffectivePotentialResult::exchange_correlation_potential_energy = 0.0

Definition at line 37 of file result.hpp.

Referenced by q3::PlanewaveEffectivePotentialCalculator::compute(), and q3::PlanewavePseudopotentialKohnShamSCFIterator::compute_effective_potential_from_density().

exchange_correlation_potential_g

std::vector<Complex> q3::EffectivePotentialResult::exchange_correlation_potential_g

Definition at line 34 of file result.hpp.

Referenced by q3::PlanewavePseudopotentialKohnShamSCFIterator::compute_effective_potential_from_density(), and q3::PlanewavePseudopotentialKohnShamSCFIterator::valence_exchange_correlation_potential_g_of().

hartree_energy

Real q3::EffectivePotentialResult::hartree_energy = 0.0

Definition at line 35 of file result.hpp.

Referenced by q3::PlanewavePseudopotentialKohnShamSCFIterator::compute_effective_potential_from_density().

real_space_potential

std::vector<std::vector<Real> > q3::EffectivePotentialResult::real_space_potential

Definition at line 18 of file result.hpp.

Referenced by q3::PlanewavePseudopotentialKohnShamSCFIterator::compute_effective_potential_from_density().

total_potential_g

std::vector<Complex> q3::EffectivePotentialResult::total_potential_g

Definition at line 19 of file result.hpp.

Referenced by q3::PlanewavePseudopotentialKohnShamSCFIterator::compute_effective_potential_from_density().

total_potential_g_by_spin

std::vector<std::vector<Complex> > q3::EffectivePotentialResult::total_potential_g_by_spin

The same potential per spin channel, un-averaged.

total_potential_g above is the average over channels, which is what the ultrasoft D matrix was historically built from. That average is exact for a non-magnetic cell and wrong for a magnetic one: D_ij = D_ion + ∫v_eff·Q_ij inherits v_eff's spin dependence, so a shared D leaves both channels feeling the same nonlocal potential and the moment collapses.

One entry per spin component; for an unpolarized run it has a single entry equal to total_potential_g.

Definition at line 33 of file result.hpp.

Referenced by q3::PlanewavePseudopotentialKohnShamSCFIterator::compute_effective_potential_from_density().

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

• src/layer_4_computation/effective_potential/planewave/result.hpp