#include <init.hpp>

Inheritance diagram for q3::PlanewaveKohnShamQuantumSystem:

Public Member Functions
	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
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

Planewave representation of the electronic quantum system.

Stores an array of PlanewaveKohnShamQuantumState indexed as [kpoint_state_index * number_of_bands + band_index].

Definition at line 36 of file init.hpp.

Constructor & Destructor Documentation

◆ PlanewaveKohnShamQuantumSystem() [1/2]

q3::PlanewaveKohnShamQuantumSystem::PlanewaveKohnShamQuantumSystem ( )

default

◆ ~PlanewaveKohnShamQuantumSystem()

q3::PlanewaveKohnShamQuantumSystem::~PlanewaveKohnShamQuantumSystem ( )

overridedefault

◆ PlanewaveKohnShamQuantumSystem() [2/2]

q3::PlanewaveKohnShamQuantumSystem::PlanewaveKohnShamQuantumSystem	(	const KPointsGrid &	kpoint_grid,
		const PlanewaveBasis &	basis,
		int	number_of_bands,
		int	number_of_spin_components_value,
		Real	number_of_electrons
	)

inline

Definition at line 41 of file init.hpp.

References q3::KohnShamQuantumSystem< PlanewaveKohnShamQuantumState >::number_of_spin_components.

Member Function Documentation

◆ allocate_electronic_states()

void q3::PlanewaveKohnShamQuantumSystem::allocate_electronic_states ( const std::vector< int > & number_of_plane_waves_per_kpoint )

inline

Allocate quantum states using per-k-point PW counts from the basis. Creates number_of_kpoint_states * number_of_bands states, each with its wavefunction sized to the appropriate number of plane waves.

Definition at line 261 of file init.hpp.

References kpoint_grid_, number_of_bands_, number_of_kpoint_states(), q3::KPointsGrid::number_of_kpoints(), and q3::QuantumSystem< QuantumStateType >::quantum_states_.

Referenced by q3::PlanewaveKohnShamSCFIterator::allocate_electronic_states().

◆ basis()

const PlanewaveBasis & q3::PlanewaveKohnShamQuantumSystem::basis ( ) const

inline

Definition at line 85 of file init.hpp.

References basis_.

Referenced by q3::UltrasoftPseudopotentialOverlapOperator::apply(), q3::UltrasoftPseudopotentialOverlapOperator::apply_batch(), q3::NormConservingPlanewaveKohnShamQuantumSystem::d_matrix_element(), q3::UltrasoftPlanewaveKohnShamQuantumSystem::d_matrix_element(), and set_basis().

◆ copy_quantum_states_from()

void q3::PlanewaveKohnShamQuantumSystem::copy_quantum_states_from ( const QuantumSystem< PlanewaveKohnShamQuantumState > & source )

inlineoverride

Copy all electronic state data from another PlanewaveKohnShamQuantumSystem.

Used to populate the owned quantum_system_snapshot_ in NormConservingPlanewaveKohnShamSCFState at convergence. Copies wavefunction coefficients, eigenvalues, occupations, Fermi energy, spin configuration, and the k-point grid / basis pointers needed to interpret them. Does NOT touch PP-specific data — that must already be set up by the factory on the destination.

Definition at line 231 of file init.hpp.

References basis_, q3::QuantumSystem< QuantumStateType >::copy_quantum_states_from(), fermi_energy_, is_fractionally_occupied_, kpoint_grid_, number_of_bands_, number_of_electrons_, and q3::KohnShamQuantumSystem< PlanewaveKohnShamQuantumState >::number_of_spin_components.

Referenced by q3::PlanewaveKohnShamSCFIterator::preload_single_particle_states().

◆ eigenvalue()

Real q3::PlanewaveKohnShamQuantumSystem::eigenvalue	(	int	kpoint_state_index,
		int	band_index
	)		const

inline

Definition at line 118 of file init.hpp.

References number_of_bands_, and q3::QuantumSystem< QuantumStateType >::quantum_states_.

Referenced by q3::PlanewaveKohnShamEnergyCalculator::compute_band_energy(), q3::PlanewaveKohnShamEnergyCalculator::compute_smearing_entropy(), q3::PlanewaveKohnShamSCFIterator::eigenvalue(), q3::PlanewaveKohnShamSCFState::eigenvalue(), q3::PlanewaveKohnShamSCFIterator::report_convergence_details(), and q3::PlanewaveDavidsonDiagonalizer::solve().

◆ eigenvalues_matrix()

Matrix< Real > q3::PlanewaveKohnShamQuantumSystem::eigenvalues_matrix ( ) const

inline

Copy all eigenvalues into a Matrix<Real>.

Definition at line 171 of file init.hpp.

References number_of_bands_, number_of_kpoint_states(), and q3::QuantumSystem< QuantumStateType >::quantum_states_.

Referenced by q3::PlanewaveKohnShamSCFIterator::eigenvalues().

◆ fermi_energy()

Real q3::PlanewaveKohnShamQuantumSystem::fermi_energy ( ) const

inline

Definition at line 200 of file init.hpp.

References fermi_energy_.

Referenced by q3::PlanewaveFermiEnergyCalculator::calculate_occupations(), and q3::PlanewaveKohnShamEnergyCalculator::compute_smearing_entropy().

◆ kpoint_grid()

const KPointsGrid & q3::PlanewaveKohnShamQuantumSystem::kpoint_grid ( ) const

inline

Definition at line 80 of file init.hpp.

References kpoint_grid_.

Referenced by set_kpoint_grid().

◆ number_of_bands()

int q3::PlanewaveKohnShamQuantumSystem::number_of_bands ( ) const

inline

Definition at line 54 of file init.hpp.

References number_of_bands_.

Referenced by q3::PlanewaveKohnShamSCFState::number_of_bands(), and q3::QEPlanewaveKohnShamWavefunctionCheckpoint::write_to_file().

◆ number_of_electrons()

Real q3::PlanewaveKohnShamQuantumSystem::number_of_electrons ( ) const

inline

Definition at line 62 of file init.hpp.

References number_of_electrons_.

◆ number_of_kpoint_states()

int q3::PlanewaveKohnShamQuantumSystem::number_of_kpoint_states ( ) const

inline

Definition at line 57 of file init.hpp.

References kpoint_grid_, q3::KPointsGrid::number_of_kpoints(), and q3::KohnShamQuantumSystem< PlanewaveKohnShamQuantumState >::number_of_spin_components.

Referenced by allocate_electronic_states(), eigenvalues_matrix(), set_eigenvalues_from_matrix(), and set_occupation().

◆ number_of_occupied_bands_per_spin()

int q3::PlanewaveKohnShamQuantumSystem::number_of_occupied_bands_per_spin ( ) const

inline

Each spin channel holds N/2 electrons: 2 per band when unpolarized (spin_degeneracy 2), 1 per band in LSDA where the two channels are separate k-point states. Fixed occupations therefore describe a zero-total-moment configuration; magnetized systems need smearing (per-channel electron counts then come from the common Fermi level).

Definition at line 156 of file init.hpp.

References number_of_electrons_.

Referenced by q3::PlanewaveKohnShamSCFIterator::number_of_occupied_bands_per_spin(), q3::PlanewaveKohnShamSCFState::number_of_occupied_bands_per_spin(), occupation_by_kpoint_state_index_and_band_index(), occupation_configuration(), set_occupation(), and q3::PlanewaveDavidsonDiagonalizer::solve().