#include <init.hpp>

Inheritance diagram for q3::PlanewaveKohnShamSCFState:

Public Member Functions
	PlanewaveKohnShamSCFState ()=default

	PlanewaveKohnShamSCFState (const PlanewaveKohnShamSCFState &)=delete

	PlanewaveKohnShamSCFState (PlanewaveKohnShamSCFState &&)=default

const std::vector< Real > &	charge_density_for_spin (int spin_index) const

Real	eigenvalue (int kpoint_index, int band_index) const

const PlanewaveKohnShamEnergies &	energies () const override=0
	Narrow the energies return type to the planewave level.

const std::vector< int > &	g_vector_indices_at_kpoint (int kpoint_index) const

int	number_of_bands () const

int	number_of_occupied_bands_per_spin () const

int	number_of_plane_waves (int kpoint_index) const

int	number_of_spin_components () const

Real	occupation (int kpoint_index, int band_index) const

PlanewaveKohnShamSCFState &	operator= (const PlanewaveKohnShamSCFState &)=delete

PlanewaveKohnShamSCFState &	operator= (PlanewaveKohnShamSCFState &&)=default

virtual const PlanewaveKohnShamQuantumSystem &	quantum_system () const =0

Real	spin_degeneracy () const

Complex	wavefunction_coefficient (int kpoint_index, int band_index, int g_vector_index) const

Public Member Functions inherited from q3::SCFState
	SCFState ()=default

	SCFState (const SCFState &)=default

	SCFState (SCFState &&)=default

virtual	~SCFState ()=default

SCFState &	operator= (const SCFState &)=default

SCFState &	operator= (SCFState &&)=default

Public Attributes
std::vector< Complex >	charge_density_g

std::vector< std::vector< Real > >	charge_density_real

const Crystal *	crystal_structure {nullptr}

const XCFunctional *	exchange_correlation {nullptr}

std::vector< Complex >	exchange_correlation_potential_g

const execution::PlanewaveExecutionPolicy *	execution_policy {nullptr}

const KPointsGrid *	kpoint_grid {nullptr}

const PlanewaveBasis *	planewave_basis {nullptr}

std::vector< std::vector< Real > >	real_space_potential

std::vector< Complex >	total_potential_g

std::vector< std::vector< Complex > >	total_potential_g_by_spin

Public Attributes inherited from q3::SCFState
bool	converged {false}

int	scf_iterations {}

Detailed Description

Converged SCF state for a plane-wave Kohn-Sham calculation.

Extends SCFState with the fields that are specific to a plane-wave representation: charge density, effective potential, and non-owning pointers to the basis and XC functional (which are owned by the iterator).

The quantum system snapshot is declared as a pure virtual accessor here (covariant return), so that concrete subtypes can own the correctly typed quantum system by value.

Definition at line 29 of file init.hpp.

Constructor & Destructor Documentation

◆ PlanewaveKohnShamSCFState() [1/3]

q3::PlanewaveKohnShamSCFState::PlanewaveKohnShamSCFState ( )

default

◆ PlanewaveKohnShamSCFState() [2/3]

q3::PlanewaveKohnShamSCFState::PlanewaveKohnShamSCFState ( PlanewaveKohnShamSCFState && )

default

◆ PlanewaveKohnShamSCFState() [3/3]

q3::PlanewaveKohnShamSCFState::PlanewaveKohnShamSCFState ( const PlanewaveKohnShamSCFState & )

delete

Member Function Documentation

◆ charge_density_for_spin()

const std::vector< Real > & q3::PlanewaveKohnShamSCFState::charge_density_for_spin ( int spin_index ) const

inline

Definition at line 94 of file init.hpp.

References charge_density_real.

◆ eigenvalue()

Real q3::PlanewaveKohnShamSCFState::eigenvalue	(	int	kpoint_index,
		int	band_index
	)		const

inline

Definition at line 87 of file init.hpp.

References q3::PlanewaveKohnShamQuantumSystem::eigenvalue(), and quantum_system().

Referenced by q3::NonlocalPseudopotentialStressTensorCalculator::compute(), and q3::NonlocalPseudopotentialForceCalculator::compute().

◆ energies()

const PlanewaveKohnShamEnergies & q3::PlanewaveKohnShamSCFState::energies ( ) const

overridepure virtual

Narrow the energies return type to the planewave level.

Implements q3::SCFState.

Implemented in q3::NormConservingPlanewaveKohnShamSCFState.

◆ g_vector_indices_at_kpoint()

const std::vector< int > & q3::PlanewaveKohnShamSCFState::g_vector_indices_at_kpoint ( int kpoint_index ) const

inline

Definition at line 80 of file init.hpp.

References q3::PlanewaveBasis::g_vector_indices_by_kpoint_index(), and planewave_basis.

Referenced by q3::KineticStressTensorCalculator::compute(), q3::HubbardStressTensorCalculator::compute(), q3::NonlocalPseudopotentialStressTensorCalculator::compute(), q3::HubbardForceCalculator::compute(), and q3::NonlocalPseudopotentialForceCalculator::compute().

◆ number_of_bands()

int q3::PlanewaveKohnShamSCFState::number_of_bands ( ) const

inline

Definition at line 103 of file init.hpp.

References q3::PlanewaveKohnShamQuantumSystem::number_of_bands(), and quantum_system().

Referenced by q3::KineticStressTensorCalculator::compute(), q3::HubbardStressTensorCalculator::compute(), q3::NonlocalPseudopotentialStressTensorCalculator::compute(), q3::HubbardForceCalculator::compute(), and q3::NonlocalPseudopotentialForceCalculator::compute().

◆ number_of_occupied_bands_per_spin()

int q3::PlanewaveKohnShamSCFState::number_of_occupied_bands_per_spin ( ) const

inline

Definition at line 97 of file init.hpp.

References q3::PlanewaveKohnShamQuantumSystem::number_of_occupied_bands_per_spin(), and quantum_system().

◆ number_of_plane_waves()

int q3::PlanewaveKohnShamSCFState::number_of_plane_waves ( int kpoint_index ) const

inline

Definition at line 77 of file init.hpp.

References q3::PlanewaveBasis::number_of_plane_waves_by_kpoint_index(), and planewave_basis.

Referenced by q3::KineticStressTensorCalculator::compute(), q3::HubbardStressTensorCalculator::compute(), q3::NonlocalPseudopotentialStressTensorCalculator::compute(), q3::HubbardForceCalculator::compute(), and q3::NonlocalPseudopotentialForceCalculator::compute().

◆ number_of_spin_components()

int q3::PlanewaveKohnShamSCFState::number_of_spin_components ( ) const

inline

Definition at line 106 of file init.hpp.

References q3::KohnShamQuantumSystem< QuantumStateType >::number_of_spin_components, and quantum_system().

Referenced by q3::GradientCorrectedExchangeCorrelationGradientStressCalculator::add_gradient_stress(), q3::build_mean_field_record(), q3::KineticStressTensorCalculator::compute(), q3::HubbardStressTensorCalculator::compute(), q3::NonlocalPseudopotentialStressTensorCalculator::compute(), q3::HubbardForceCalculator::compute(), and q3::NonlocalPseudopotentialForceCalculator::compute().

◆ occupation()

Real q3::PlanewaveKohnShamSCFState::occupation	(	int	kpoint_index,
		int	band_index
	)		const

inline

Definition at line 90 of file init.hpp.

References q3::PlanewaveKohnShamQuantumSystem::occupation_by_kpoint_state_index_and_band_index(), and quantum_system().

Referenced by q3::KineticStressTensorCalculator::compute(), q3::HubbardStressTensorCalculator::compute(), q3::NonlocalPseudopotentialStressTensorCalculator::compute(), q3::HubbardForceCalculator::compute(), and q3::NonlocalPseudopotentialForceCalculator::compute().

◆ operator=() [1/2]

PlanewaveKohnShamSCFState & q3::PlanewaveKohnShamSCFState::operator= ( const PlanewaveKohnShamSCFState & )

delete

◆ operator=() [2/2]

PlanewaveKohnShamSCFState & q3::PlanewaveKohnShamSCFState::operator= ( PlanewaveKohnShamSCFState && )

default

◆ quantum_system()

virtual const PlanewaveKohnShamQuantumSystem & q3::PlanewaveKohnShamSCFState::quantum_system ( ) const

pure virtual

Return the correctly typed quantum system snapshot. Overridden with covariant return in each concrete subtype.

Implemented in q3::NormConservingPlanewaveKohnShamSCFState.

Referenced by eigenvalue(), number_of_bands(), number_of_occupied_bands_per_spin(), number_of_spin_components(), occupation(), spin_degeneracy(), and wavefunction_coefficient().

◆ spin_degeneracy()

Real q3::PlanewaveKohnShamSCFState::spin_degeneracy ( ) const

inline

Definition at line 100 of file init.hpp.

References quantum_system(), and q3::PlanewaveKohnShamQuantumSystem::spin_degeneracy().

◆ wavefunction_coefficient()

Complex q3::PlanewaveKohnShamSCFState::wavefunction_coefficient	(	int	kpoint_index,
		int	band_index,
		int	g_vector_index
	)		const

inline

Definition at line 84 of file init.hpp.

References quantum_system(), and q3::PlanewaveKohnShamQuantumSystem::wavefunction().

Referenced by q3::KineticStressTensorCalculator::compute(), q3::HubbardStressTensorCalculator::compute(), q3::NonlocalPseudopotentialStressTensorCalculator::compute(), q3::HubbardForceCalculator::compute(), and q3::NonlocalPseudopotentialForceCalculator::compute().

Member Data Documentation

◆ charge_density_g

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

Definition at line 36 of file init.hpp.

Referenced by q3::ExchangeCorrelationStressTensorCalculator::build_total_charge_density_g(), q3::NormConservingPlanewaveForceCalculator::compute(), q3::HartreeStressTensorCalculator::compute(), q3::LocalPseudopotentialStressTensorCalculator::compute(), q3::PlanewavePseudopotentialKohnShamSCFIterator::result(), and q3::QEPlanewaveKohnShamChargeDensityCheckpoint::write_to_file().

◆ charge_density_real

std::vector<std::vector<Real> > q3::PlanewaveKohnShamSCFState::charge_density_real

Definition at line 37 of file init.hpp.

Referenced by q3::build_mean_field_record(), q3::ExchangeCorrelationStressTensorCalculator::build_spin_charge_density_g(), charge_density_for_spin(), q3::MakovPayneCorrectionCalculator::compute(), q3::MartynaTuckermanCorrectionCalculator::compute(), and q3::PlanewavePseudopotentialKohnShamSCFIterator::result().

◆ crystal_structure

const Crystal* q3::PlanewaveKohnShamSCFState::crystal_structure {nullptr}

Definition at line 55 of file init.hpp.

Referenced by q3::add_kleinman_bylander_projectors_to_mean_field_record(), q3::build_mean_field_record(), q3::MakovPayneCorrectionCalculator::compute(), q3::MartynaTuckermanCorrectionCalculator::compute(), q3::ForceCalculator::compute_forces(), q3::compute_stress(), q3::ScfStateMeanFieldProjectorSource::projectors(), q3::PlanewavePseudopotentialKohnShamSCFIterator::result(), and q3::QEPlanewaveKohnShamChargeDensityCheckpoint::write_to_file().

◆ exchange_correlation

const XCFunctional* q3::PlanewaveKohnShamSCFState::exchange_correlation {nullptr}

Definition at line 54 of file init.hpp.

Referenced by q3::GradientCorrectedExchangeCorrelationGradientStressCalculator::add_gradient_stress(), q3::ExchangeCorrelationStressTensorCalculator::compute(), and q3::PlanewavePseudopotentialKohnShamSCFIterator::result().

◆ exchange_correlation_potential_g

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

Definition at line 50 of file init.hpp.

Referenced by q3::build_mean_field_record(), q3::NormConservingPlanewaveForceCalculator::compute(), q3::CoreCorrectionStressTensorCalculator::compute(), and q3::PlanewavePseudopotentialKohnShamSCFIterator::result().

◆ execution_policy

const execution::PlanewaveExecutionPolicy* q3::PlanewaveKohnShamSCFState::execution_policy {nullptr}

Non-owning pointer to the execution policy, set by the iterator.

Forces and stress calculators use this to perform pool-level reductions (MPI_Allreduce across k-point pools) after accumulating k-point-local contributions. Null in serial mode; non-null in MPI mode.

Definition at line 64 of file init.hpp.

Referenced by q3::HubbardStressTensorCalculator::compute(), q3::HubbardForceCalculator::compute(), q3::NonlocalPseudopotentialForceCalculator::compute(), q3::MakovPayneCorrectionCalculator::compute(), q3::MartynaTuckermanCorrectionCalculator::compute(), q3::ForceCalculator::compute_forces(), q3::compute_stress(), q3::PlanewavePseudopotentialKohnShamSCFIterator::result(), and q3::QEPlanewaveKohnShamWavefunctionCheckpoint::write_to_file().

◆ kpoint_grid

const KPointsGrid* q3::PlanewaveKohnShamSCFState::kpoint_grid {nullptr}

Definition at line 56 of file init.hpp.

Referenced by q3::build_mean_field_record(), q3::ForceCalculator::compute_forces(), q3::compute_stress(), q3::ScfStateMeanFieldProjectorSource::projectors(), and q3::PlanewavePseudopotentialKohnShamSCFIterator::result().

◆ planewave_basis

const PlanewaveBasis* q3::PlanewaveKohnShamSCFState::planewave_basis {nullptr}

Definition at line 53 of file init.hpp.

Referenced by q3::build_mean_field_record(), q3::MakovPayneCorrectionCalculator::compute(), q3::MartynaTuckermanCorrectionCalculator::compute(), q3::ForceCalculator::compute_forces(), q3::compute_stress(), g_vector_indices_at_kpoint(), number_of_plane_waves(), q3::ScfStateMeanFieldProjectorSource::projectors(), q3::PlanewavePseudopotentialKohnShamSCFIterator::result(), q3::QEPlanewaveKohnShamChargeDensityCheckpoint::write_to_file(), and q3::QEPlanewaveKohnShamWavefunctionCheckpoint::write_to_file().

◆ real_space_potential

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

Definition at line 51 of file init.hpp.

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

◆ total_potential_g

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

Definition at line 38 of file init.hpp.

Referenced by q3::build_mean_field_record(), and q3::PlanewavePseudopotentialKohnShamSCFIterator::result().

◆ total_potential_g_by_spin

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

The same potential per spin channel, un-averaged. Empty for an unpolarized run, where total_potential_g already is the whole story.

Layer 5 needs both: the augmentation force and stress contract the potential against the projector occupancies, and doing that with the spin average against the spin sum drops ∫(V↑−V↓)(ρ↑−ρ↓) dQ/dR / 2 — identically zero without a moment, and not zero with one.

Definition at line 49 of file init.hpp.

Referenced by q3::build_mean_field_record(), and q3::PlanewavePseudopotentialKohnShamSCFIterator::result().

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

src/layer_4_computation/state/kohn_sham/planewave/init.hpp

Public Member Functions

Public Attributes

Detailed Description

Constructor & Destructor Documentation

◆ PlanewaveKohnShamSCFState() [1/3]

◆ PlanewaveKohnShamSCFState() [2/3]

◆ PlanewaveKohnShamSCFState() [3/3]

Member Function Documentation

◆ charge_density_for_spin()

◆ eigenvalue()

◆ energies()

◆ g_vector_indices_at_kpoint()

◆ number_of_bands()

◆ number_of_occupied_bands_per_spin()

◆ number_of_plane_waves()

◆ number_of_spin_components()

◆ occupation()

◆ operator=() [1/2]

◆ operator=() [2/2]

◆ quantum_system()

◆ spin_degeneracy()

◆ wavefunction_coefficient()

Member Data Documentation

◆ charge_density_g

◆ charge_density_real

◆ crystal_structure

◆ exchange_correlation

◆ exchange_correlation_potential_g

◆ execution_policy

◆ kpoint_grid

◆ planewave_basis

◆ real_space_potential

◆ total_potential_g

◆ total_potential_g_by_spin