q3::PlanewaveKohnShamEnergies Struct Reference

#include <init.hpp>

Inheritance diagram for q3::PlanewaveKohnShamEnergies:

Public Member Functions
virtual Real	dispersion_energy () const
virtual Real	hubbard_energy_contribution () const
virtual Real	one_center_energy_contribution () const
Real	total () const override
	Return the total energy as the sum of all component fields.
Public Member Functions inherited from q3::SCFEnergies
virtual	~SCFEnergies ()=default

Public Attributes
Real	ewald_energy = 0.0
Real	smearing_entropy_contribution = 0.0
Public Attributes inherited from q3::KohnShamEnergies
Real	band_energy = 0.0
Real	double_counting_correction = 0.0
Real	exchange_correlation_energy = 0.0
Real	exchange_correlation_potential_energy = 0.0
Real	hartree_energy = 0.0

Detailed Description

Plane-wave Kohn-Sham energy components in Rydberg.

Extends KohnShamEnergies with energy terms specific to a plane-wave calculation: the Ewald ion-ion electrostatic energy and the smearing entropy contribution (-TS) that arises when fractional occupations are used (metals).

Definition at line 15 of file init.hpp.

Member Function Documentation

dispersion_energy()

virtual Real q3::PlanewaveKohnShamEnergies::dispersion_energy ( ) const

inlinevirtual

Dispersion (van der Waals) correction, in Ry. 0 unless a subclass (e.g. the pseudopotential energies struct) overrides this to expose its own dispersion-correction field, for reporting purposes.

Reimplemented in q3::NormConservingPlanewaveKohnShamEnergies.

Definition at line 28 of file init.hpp.

Referenced by q3::set_energy_records().

hubbard_energy_contribution()

virtual Real q3::PlanewaveKohnShamEnergies::hubbard_energy_contribution ( ) const

inlinevirtual

DFT+U (Hubbard) correction, in Ry. 0 unless a subclass overrides this to expose its own hubbard-energy field, for reporting purposes.

Reimplemented in q3::NormConservingPlanewaveKohnShamEnergies.

Definition at line 36 of file init.hpp.

Referenced by q3::set_energy_records().

one_center_energy_contribution()

virtual Real q3::PlanewaveKohnShamEnergies::one_center_energy_contribution ( ) const

inlinevirtual

PAW one-center contribution Σ_a (E¹_a − Ẽ¹_a), in Ry. 0 unless a subclass overrides this to expose its own field, for reporting purposes.

Reimplemented in q3::NormConservingPlanewaveKohnShamEnergies.

Definition at line 44 of file init.hpp.

Referenced by q3::set_energy_records().

total()

Real q3::PlanewaveKohnShamEnergies::total ( ) const

inlineoverridevirtual

Return the total energy as the sum of all component fields.

Reimplemented from q3::KohnShamEnergies.

Definition at line 19 of file init.hpp.

References ewald_energy, smearing_entropy_contribution, and q3::KohnShamEnergies::total().

Referenced by q3::NormConservingPlanewaveKohnShamEnergies::total().

Member Data Documentation

ewald_energy

Real q3::PlanewaveKohnShamEnergies::ewald_energy = 0.0

Definition at line 17 of file init.hpp.

Referenced by q3::PlanewavePseudopotentialKohnShamSCFIterator::compute_effective_potential_from_density(), q3::PlanewaveKohnShamSCFIterator::initialize_representation(), q3::PlanewaveKohnShamSCFIterator::log_representation_summary(), q3::set_energy_records(), and total().

smearing_entropy_contribution

Real q3::PlanewaveKohnShamEnergies::smearing_entropy_contribution = 0.0

Definition at line 16 of file init.hpp.

Referenced by q3::PlanewaveKohnShamSCFIterator::compute_energy_components(), q3::set_energy_records(), and total().

---

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

• src/layer_4_computation/state/internal/energies/kohn_sham/planewave/init.hpp