#include <init.hpp>

Inheritance diagram for q3::UltrasoftPlanewaveKohnShamQuantumSystem:

Public Member Functions
	UltrasoftPlanewaveKohnShamQuantumSystem ()=default

	~UltrasoftPlanewaveKohnShamQuantumSystem () override=default

Real	d_matrix_element (int atom_index, int species_type, int projector_index_i, int projector_index_j, int spin=0) const override

bool	has_ultrasoft () const override

void	init (const Crystal &crystal_structure, const PlanewaveBasis &planewave_basis, const PseudopotentialSet &pseudopotential_set) override

void	require_identity_overlap (const std::string &purpose) const override

void	set_nonlocal_effective_potential (const UltrasoftPlanewaveEffectivePotential &nonlocal_effective_potential)

void	set_nonlocal_effective_potential (UltrasoftPlanewaveEffectivePotential *nonlocal_effective_potential)

const UltrasoftPlanewaveBasis &	ultrasoft_basis () const

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

	~NormConservingPlanewaveKohnShamQuantumSystem () override=default

const NormConservingPlanewaveBasis &	pseudopotential_basis () const

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

	PlanewaveKohnShamQuantumSystem (const KPointsGrid &kpoint_grid, const PlanewaveBasis &basis, int number_of_bands, int number_of_spin_components_value, Real number_of_electrons)

	~PlanewaveKohnShamQuantumSystem () override=default

void	allocate_electronic_states (const std::vector< int > &number_of_plane_waves_per_kpoint)

const PlanewaveBasis &	basis () const

void	copy_quantum_states_from (const QuantumSystem< PlanewaveKohnShamQuantumState > &source) override

Real	eigenvalue (int kpoint_state_index, int band_index) const

Matrix< Real >	eigenvalues_matrix () const

Real	fermi_energy () const

const KPointsGrid &	kpoint_grid () const

int	number_of_bands () const

Real	number_of_electrons () const

int	number_of_kpoint_states () const

int	number_of_occupied_bands_per_spin () const

int	number_of_plane_waves_for_kpoint_state (int kpoint_state_index) const

Real	occupation_by_kpoint_state_index_and_band_index (int kpoint_state_index, int band_index) const

Occupation	occupation_configuration () const
	Return a snapshot of the current occupation configuration.

PlanewaveKohnShamQuantumState &	quantum_state (int kpoint_state_index, int band_index)

const PlanewaveKohnShamQuantumState &	quantum_state (int kpoint_state_index, int band_index) const

void	set_basis (const PlanewaveBasis *basis)

void	set_eigenvalue (int kpoint_state_index, int band_index, Real value)

void	set_eigenvalues_from_matrix (const Matrix< Real > &eigenvalues)

void	set_fermi_energy (Real value)

void	set_kpoint_grid (const KPointsGrid *kpoint_grid)

void	set_number_of_bands (int value)

void	set_number_of_electrons (Real value)

void	set_occupation (int kpoint_state_index, int band_index, Real value)

Real	spin_degeneracy () const

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

Complex *	wavefunction_band_data (int kpoint_state_index, int band_index)

const Complex *	wavefunction_band_data (int kpoint_state_index, int band_index) const

Public Member Functions inherited from q3::KohnShamQuantumSystem< PlanewaveKohnShamQuantumState >
	~KohnShamQuantumSystem () override=default

Public Member Functions inherited from q3::QuantumSystem< QuantumStateType >
virtual	~QuantumSystem ()=default

virtual void	copy_quantum_states_from (const QuantumSystem< QuantumStateType > &source)

QuantumStateType &	get_quantum_state_by_index (int index)

const QuantumStateType &	get_quantum_state_by_index (int index) const
	Access a quantum state by flat index.

void	load_quantum_system (const QuantumSystem< QuantumStateType > &system)

int	number_of_quantum_states () const
	Number of quantum states in the system.

Protected Attributes
UltrasoftPlanewaveEffectivePotential *	active_nonlocal_effective_potential_ = nullptr

UltrasoftPlanewaveEffectivePotential	owned_nonlocal_effective_potential_

UltrasoftPlanewaveBasis *	ultrasoft_planewave_basis_ = nullptr
	Non-owning pointer to the ultrasoft-typed basis (owned by parent's unique_ptr).

Protected Attributes inherited from q3::NormConservingPlanewaveKohnShamQuantumSystem
std::unique_ptr< NormConservingPlanewaveBasis >	norm_conserving_basis_
	NC pseudopotential basis: local potential, beta projectors, core charge, atomic densities.

Protected Attributes inherited from q3::PlanewaveKohnShamQuantumSystem
const PlanewaveBasis *	basis_ = nullptr

Real	fermi_energy_ = 0.0

bool	is_fractionally_occupied_ = false

const KPointsGrid *	kpoint_grid_ = nullptr

int	number_of_bands_ = 0

Real	number_of_electrons_ = 0.0

Protected Attributes inherited from q3::QuantumSystem< QuantumStateType >
std::vector< QuantumStateType >	quantum_states_

Additional Inherited Members
Public Attributes inherited from q3::KohnShamQuantumSystem< PlanewaveKohnShamQuantumState >
int	number_of_spin_components

Public Attributes inherited from q3::QuantumSystem< QuantumStateType >
Crystal *	crystal_structure {nullptr}

const QuantumSystem< QuantumStateType > *	preloaded_quantum_system_ {nullptr}

Detailed Description

Ultrasoft pseudopotential quantum system.

Owns static augmentation data via UltrasoftPlanewaveBasis. Owns a copy of the effective D-matrix when used as a post-SCF snapshot (populated by set_nonlocal_effective_potential(const&) in result()). During SCF iterations the iterator holds the authoritative D-matrix and wires it in via set_nonlocal_effective_potential(pointer).

Definition at line 40 of file init.hpp.

Constructor & Destructor Documentation

◆ UltrasoftPlanewaveKohnShamQuantumSystem()

q3::UltrasoftPlanewaveKohnShamQuantumSystem::UltrasoftPlanewaveKohnShamQuantumSystem ( )

default

◆ ~UltrasoftPlanewaveKohnShamQuantumSystem()

q3::UltrasoftPlanewaveKohnShamQuantumSystem::~UltrasoftPlanewaveKohnShamQuantumSystem ( )

overridedefault

Member Function Documentation

◆ d_matrix_element()

Real q3::UltrasoftPlanewaveKohnShamQuantumSystem::d_matrix_element	(	int	atom_index,
		int	species_type,
		int	projector_index_i,
		int	projector_index_j,
		int	spin = `0`
	)		const

inlineoverridevirtual

Get D-matrix element for a pair of expanded projector channels. For norm-conserving PPs, dispatches to the bare D-matrix (dion) when the (l,m) indices match. For ultrasoft PPs, the ultrasoft subclass overrides this to return the effective D-matrix element. D_ij for one projector pair, in one spin channel.

Norm-conserving ignores spin: its D_ion comes straight from the dataset and has no v_eff dependence, so both channels share it exactly. Ultrasoft and PAW override this, where D = D_ion + ∫v_eff·Q_ij does depend on spin.

Reimplemented from q3::NormConservingPlanewaveKohnShamQuantumSystem.

Definition at line 101 of file init.hpp.

References active_nonlocal_effective_potential_, q3::PlanewaveKohnShamQuantumSystem::basis(), q3::UltrasoftPlanewaveEffectivePotential::element(), q3::UltrasoftPlanewaveEffectivePotential::is_initialized(), and q3::NormConservingPlanewaveKohnShamQuantumSystem::pseudopotential_basis().

◆ has_ultrasoft()

bool q3::UltrasoftPlanewaveKohnShamQuantumSystem::has_ultrasoft ( ) const

inlineoverridevirtual

This quantum system uses ultrasoft pseudopotentials.

Reimplemented from q3::NormConservingPlanewaveKohnShamQuantumSystem.

Definition at line 66 of file init.hpp.

◆ init()

void q3::UltrasoftPlanewaveKohnShamQuantumSystem::init	(	const Crystal &	crystal_structure,
		const PlanewaveBasis &	planewave_basis,
		const PseudopotentialSet &	pseudopotential_set
	)

inlineoverridevirtual

Initialize by creating and populating the internal PP basis.

Reimplemented from q3::NormConservingPlanewaveKohnShamQuantumSystem.

Definition at line 46 of file init.hpp.

References q3::PlanewaveKohnShamQuantumSystem::basis_, q3::QuantumSystem< QuantumStateType >::crystal_structure, q3::UltrasoftPlanewaveBasis::init(), q3::NormConservingPlanewaveKohnShamQuantumSystem::norm_conserving_basis_, ultrasoft_basis(), and ultrasoft_planewave_basis_.

◆ require_identity_overlap()

void q3::UltrasoftPlanewaveKohnShamQuantumSystem::require_identity_overlap ( const std::string & purpose ) const

inlineoverridevirtual

Always refuses: augmentation charges bring an overlap operator S, so the eigenproblem is H ψ = E S ψ. PAW runs use this system too.

Reimplemented from q3::NormConservingPlanewaveKohnShamQuantumSystem.

Definition at line 74 of file init.hpp.

◆ set_nonlocal_effective_potential() [1/2]

void q3::UltrasoftPlanewaveKohnShamQuantumSystem::set_nonlocal_effective_potential ( const UltrasoftPlanewaveEffectivePotential & nonlocal_effective_potential )

inline

Copy the converged non-local effective potential into this object's owned storage. Used by UltrasoftPlanewaveKohnShamSCFIterator::result() to produce a self-contained snapshot that does not rely on the iterator's lifetime.

Definition at line 86 of file init.hpp.

References active_nonlocal_effective_potential_, and owned_nonlocal_effective_potential_.

Referenced by q3::UltrasoftPlanewavePseudopotentialKohnShamSCFIterator::prepare_hamiltonian(), and q3::UltrasoftPlanewavePseudopotentialKohnShamSCFIterator::result().

◆ set_nonlocal_effective_potential() [2/2]

void q3::UltrasoftPlanewaveKohnShamQuantumSystem::set_nonlocal_effective_potential ( UltrasoftPlanewaveEffectivePotential * nonlocal_effective_potential )

inline

Wire in the non-local effective potential via non-owning pointer. Used during SCF iterations where the iterator owns the authoritative D-matrix.

Definition at line 96 of file init.hpp.

References active_nonlocal_effective_potential_.

◆ ultrasoft_basis()

const UltrasoftPlanewaveBasis & q3::UltrasoftPlanewaveKohnShamQuantumSystem::ultrasoft_basis ( ) const

inline

Access the ultrasoft basis for direct augmentation table queries.

Definition at line 59 of file init.hpp.

References ultrasoft_planewave_basis_.

Referenced by q3::PlanewaveWannierCapture::build_ultrasoft(), q3::HubbardStressTensorCalculator::compute(), and init().

Member Data Documentation

◆ active_nonlocal_effective_potential_

UltrasoftPlanewaveEffectivePotential* q3::UltrasoftPlanewaveKohnShamQuantumSystem::active_nonlocal_effective_potential_ = nullptr

protected

Active effective potential pointer. Points to owned_nonlocal_effective_potential_ for snapshots, or to the iterator's member during SCF iterations.

Definition at line 140 of file init.hpp.

Referenced by d_matrix_element(), set_nonlocal_effective_potential(), and set_nonlocal_effective_potential().

◆ owned_nonlocal_effective_potential_

UltrasoftPlanewaveEffectivePotential q3::UltrasoftPlanewaveKohnShamQuantumSystem::owned_nonlocal_effective_potential_

protected

Owned copy of the converged effective D-matrix. Populated only for post-SCF snapshots (via the const-ref overload).

Definition at line 134 of file init.hpp.

Referenced by set_nonlocal_effective_potential().

◆ ultrasoft_planewave_basis_

UltrasoftPlanewaveBasis* q3::UltrasoftPlanewaveKohnShamQuantumSystem::ultrasoft_planewave_basis_ = nullptr

protected

Non-owning pointer to the ultrasoft-typed basis (owned by parent's unique_ptr).

Definition at line 128 of file init.hpp.

Referenced by init(), and ultrasoft_basis().

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

src/layer_3_representation/quantum_system/kohn_sham/planewave/ultrasoft/init.hpp

Public Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ UltrasoftPlanewaveKohnShamQuantumSystem()

◆ ~UltrasoftPlanewaveKohnShamQuantumSystem()

Member Function Documentation

◆ d_matrix_element()

◆ has_ultrasoft()

◆ init()

◆ require_identity_overlap()

◆ set_nonlocal_effective_potential() [1/2]

◆ set_nonlocal_effective_potential() [2/2]

◆ ultrasoft_basis()

Member Data Documentation

◆ active_nonlocal_effective_potential_

◆ owned_nonlocal_effective_potential_

◆ ultrasoft_planewave_basis_