q3::NormConservingPlanewaveKohnShamSCFState Struct Reference

#include <init.hpp>

Inheritance diagram for q3::NormConservingPlanewaveKohnShamSCFState:

Public Member Functions
	NormConservingPlanewaveKohnShamSCFState ()=default
	NormConservingPlanewaveKohnShamSCFState (NormConservingPlanewaveKohnShamSCFState &&)=default
	~NormConservingPlanewaveKohnShamSCFState () override=default
const NormConservingPlanewaveKohnShamEnergies &	energies () const override
	Return the converged energy breakdown (covariant return).
NormConservingPlanewaveKohnShamSCFState &	operator= (NormConservingPlanewaveKohnShamSCFState &&)=default
const NormConservingPlanewaveKohnShamQuantumSystem &	quantum_system () const override
Public Member Functions inherited from q3::PlanewaveKohnShamSCFState
	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 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
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
NormConservingPlanewaveKohnShamEnergies	energies_data_
std::vector< std::vector< Complex > >	hubbard_d_matrix_per_spin
std::vector< HubbardManifold >	hubbard_manifolds
	DFT+U (Hubbard) resolved manifolds at convergence; empty means no correction is active.
std::string	hubbard_projector_type = "atomic"
Matrix< Real >	projector_overlap_coefficients
std::vector< Matrix< Real > >	projector_overlap_coefficients_by_spin
std::shared_ptr< NormConservingPlanewaveKohnShamQuantumSystem >	quantum_system_snapshot_
Public Attributes inherited from q3::PlanewaveKohnShamSCFState
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 pseudopotential plane-wave Kohn-Sham calculation.

Concrete leaf of the SCFState hierarchy. Owns all converged data:

• quantum_system_snapshot_: shared_ptr to the NormConservingPlanewaveKohnShamQuantumSystem at convergence. Carries both the electronic state (wavefunction coefficients, eigenvalues, occupations) and all static pseudopotential data (projectors, local potential, core charge). Shared with the iterator to avoid re-initializing the expensive pseudopotential basis.
• energies_data_: the converged energy breakdown.

Non-owning (iterator-owned, valid for the iterator's lifetime):

• planewave_basis* (inherited from PlanewaveKohnShamSCFState)
• exchange_correlation* (inherited from PlanewaveKohnShamSCFState)

Definition at line 31 of file init.hpp.

Constructor & Destructor Documentation

NormConservingPlanewaveKohnShamSCFState() [1/2]

q3::NormConservingPlanewaveKohnShamSCFState::NormConservingPlanewaveKohnShamSCFState ( )

default

Explicitly default move operations: when a base class has a deleted copy constructor the derived class's implicit move constructor is also suppressed. We must restore it.

NormConservingPlanewaveKohnShamSCFState() [2/2]

q3::NormConservingPlanewaveKohnShamSCFState::NormConservingPlanewaveKohnShamSCFState ( NormConservingPlanewaveKohnShamSCFState &&  )

default

~NormConservingPlanewaveKohnShamSCFState()

q3::NormConservingPlanewaveKohnShamSCFState::~NormConservingPlanewaveKohnShamSCFState ( )

overridedefault

Member Function Documentation

energies()

const NormConservingPlanewaveKohnShamEnergies & q3::NormConservingPlanewaveKohnShamSCFState::energies ( ) const

inlineoverridevirtual

Return the converged energy breakdown (covariant return).

Implements q3::PlanewaveKohnShamSCFState.

Definition at line 87 of file init.hpp.

References energies_data_.

Referenced by q3::ExchangeCorrelationStressTensorCalculator::compute(), and q3::HartreeStressTensorCalculator::compute().

operator=()

NormConservingPlanewaveKohnShamSCFState & q3::NormConservingPlanewaveKohnShamSCFState::operator= ( NormConservingPlanewaveKohnShamSCFState &&  )

default

quantum_system()

const NormConservingPlanewaveKohnShamQuantumSystem & q3::NormConservingPlanewaveKohnShamSCFState::quantum_system ( ) const

inlineoverridevirtual

Return the converged pseudopotential quantum system (covariant return). Callers with the concrete type get NormConservingPlanewaveKohnShamQuantumSystem&; callers with PlanewaveKohnShamSCFState& get PlanewaveKohnShamQuantumSystem& via base.

Implements q3::PlanewaveKohnShamSCFState.

Definition at line 82 of file init.hpp.

References quantum_system_snapshot_.

Referenced by q3::add_kleinman_bylander_projectors_to_mean_field_record(), q3::build_mean_field_record(), q3::ScfStateMeanFieldBandSource::coefficients(), q3::NormConservingPlanewaveForceCalculator::compute(), q3::NormConservingPlanewaveStressTensorCalculator::compute(), q3::HubbardStressTensorCalculator::compute(), q3::NonlocalPseudopotentialStressTensorCalculator::compute(), q3::HubbardForceCalculator::compute(), q3::NonlocalPseudopotentialForceCalculator::compute(), q3::ForceCalculator::compute_forces(), q3::compute_stress(), q3::ScfStateMeanFieldProjectorSource::projectors(), and q3::QEPlanewaveKohnShamWavefunctionCheckpoint::write_to_file().

Member Data Documentation

energies_data_

NormConservingPlanewaveKohnShamEnergies q3::NormConservingPlanewaveKohnShamSCFState::energies_data_

Definition at line 45 of file init.hpp.

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

hubbard_d_matrix_per_spin

std::vector<std::vector<Complex> > q3::NormConservingPlanewaveKohnShamSCFState::hubbard_d_matrix_per_spin

Converged per-spin Hubbard D-matrix, block-diagonal column-major buffers (one per spin), matching accumulate_hubbard_occupation_and_potential()'s own storage convention.

Definition at line 67 of file init.hpp.

Referenced by q3::HubbardStressTensorCalculator::compute(), q3::HubbardForceCalculator::compute(), and q3::PlanewavePseudopotentialKohnShamSCFIterator::result().

hubbard_manifolds

std::vector<HubbardManifold> q3::NormConservingPlanewaveKohnShamSCFState::hubbard_manifolds

DFT+U (Hubbard) resolved manifolds at convergence; empty means no correction is active.

Definition at line 62 of file init.hpp.

Referenced by q3::add_kleinman_bylander_projectors_to_mean_field_record(), q3::NormConservingPlanewaveForceCalculator::compute(), q3::HubbardStressTensorCalculator::compute(), q3::HubbardForceCalculator::compute(), q3::ForceCalculator::compute_forces(), q3::compute_stress(), q3::PlanewavePseudopotentialKohnShamSCFIterator::result(), and q3::HubbardStressTensorCalculator::supports().

hubbard_projector_type

std::string q3::NormConservingPlanewaveKohnShamSCFState::hubbard_projector_type = "atomic"

"atomic" or "ortho-atomic" – see InputData::hubbard_projector_type. Meaningless when hubbard_manifolds is empty.

Definition at line 72 of file init.hpp.

Referenced by q3::NormConservingPlanewaveStressTensorCalculator::compute(), q3::HubbardStressTensorCalculator::compute(), q3::HubbardForceCalculator::compute(), q3::PlanewavePseudopotentialKohnShamSCFIterator::result(), and q3::HubbardStressTensorCalculator::supports().

projector_overlap_coefficients

Matrix<Real> q3::NormConservingPlanewaveKohnShamSCFState::projector_overlap_coefficients

Projector overlap coefficients ⟨ψ|β_i⟩⟨β_j|ψ⟩ summed over bands. Empty for norm-conserving; populated for ultrasoft by the US iterator.

Definition at line 51 of file init.hpp.

Referenced by q3::ForceCalculator::compute_forces(), q3::compute_stress(), and q3::UltrasoftPlanewavePseudopotentialKohnShamSCFIterator::result().

projector_overlap_coefficients_by_spin

std::vector<Matrix<Real> > q3::NormConservingPlanewaveKohnShamSCFState::projector_overlap_coefficients_by_spin

The same coefficients per spin channel, un-summed. Empty for an unpolarized run and for norm-conserving.

Paired with total_potential_g_by_spin: the augmentation force and stress must contract spin channel against matching spin channel.

Definition at line 59 of file init.hpp.

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

quantum_system_snapshot_

std::shared_ptr<NormConservingPlanewaveKohnShamQuantumSystem> q3::NormConservingPlanewaveKohnShamSCFState::quantum_system_snapshot_

Definition at line 44 of file init.hpp.

Referenced by quantum_system(), q3::PlanewavePseudopotentialKohnShamSCFIterator::result(), and q3::UltrasoftPlanewavePseudopotentialKohnShamSCFIterator::result().

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

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