q3::PseudopotentialSet Class Reference

#include <set.hpp>

Public Member Functions
	PseudopotentialSet ()=default
	PseudopotentialSet (const PseudopotentialSet &)=delete
	PseudopotentialSet (PseudopotentialSet &&)=default
const PawPseudopotential &	as_paw (int index) const
	Access as PAW pseudopotential.
const UltrasoftPseudopotential &	as_ultrasoft (int index) const
PseudopotentialSet	clone () const
	Deep-clone the entire set (preserves derived types).
bool	empty () const
bool	has_augmentation_charges () const
bool	has_pseudopotential_type (PseudopotentialType target_type) const
PseudopotentialSet &	operator= (const PseudopotentialSet &)=delete
PseudopotentialSet &	operator= (PseudopotentialSet &&)=default
Pseudopotential &	operator[] (int index)
	Access by index (mutable reference).
const Pseudopotential &	operator[] (int index) const
	Access by index (const reference).
void	push_back (std::unique_ptr< Pseudopotential > pseudopotential)
	Move a unique_ptr into the set.
int	size () const

Detailed Description

Polymorphic container for pseudopotentials.

Stores unique_ptrs internally but exposes const Pseudopotential& via operator[], so all existing .field access patterns work unchanged.

Definition at line 29 of file set.hpp.

Constructor & Destructor Documentation

PseudopotentialSet() [1/3]

q3::PseudopotentialSet::PseudopotentialSet ( const PseudopotentialSet &  )

delete

PseudopotentialSet() [2/3]

q3::PseudopotentialSet::PseudopotentialSet ( PseudopotentialSet &&  )

default

PseudopotentialSet() [3/3]

q3::PseudopotentialSet::PseudopotentialSet ( )

default

Member Function Documentation

as_paw()

const PawPseudopotential & q3::PseudopotentialSet::as_paw ( int  index ) const

inline

Access as PAW pseudopotential.

Definition at line 81 of file set.hpp.

as_ultrasoft()

const UltrasoftPseudopotential & q3::PseudopotentialSet::as_ultrasoft ( int  index ) const

inline

Access as ultrasoft pseudopotential.

A PAW dataset also satisfies this cast — it extends the ultrasoft class because it carries the same augmentation apparatus — so the check below tests the storage layout, not the pseudopotential kind. Use pseudopotential_type_enum() to distinguish the two.

Definition at line 63 of file set.hpp.

Referenced by q3::UltrasoftPlanewaveBasis::augmentation_overlap_integral(), and q3::UltrasoftPlanewaveBasis::compute_q_g_single().

clone()

PseudopotentialSet q3::PseudopotentialSet::clone ( ) const

inline

Deep-clone the entire set (preserves derived types).

Definition at line 139 of file set.hpp.

References push_back().

Referenced by q3::NormConservingPlanewaveBasis::init(), and q3::bindings::SCFSolver::solve().

empty()

bool q3::PseudopotentialSet::empty ( ) const

inline

Definition at line 102 of file set.hpp.

Referenced by q3::tabulate_atomic_charge_density_in_g_space().

has_augmentation_charges()

bool q3::PseudopotentialSet::has_augmentation_charges ( ) const

inline

Whether any species needs the augmentation machinery.

The question the plane-wave side actually asks — it wants to know whether to build Q(G) tables, an S-operator and a per-step D matrix, and both ultrasoft and PAW datasets answer yes. Asking it by capability rather than by == ultrasoft is what lets a PAW dataset reach that machinery at all: PAW is a layered extension of ultrasoft here, so a type equality test silently routes it down the norm-conserving path where its augmentation charges are simply dropped.

Definition at line 129 of file set.hpp.

References size().

Referenced by q3::internal::build_wannier_interface_record(), q3::NonlocalPseudopotentialForceCalculator::compute(), q3::NormConservingPlanewaveBasisFactory::create(), q3::NormConservingPlanewaveKohnShamQuantumSystemFactory::create(), q3::create_kohn_sham_iterator(), and q3::hubbard_augmentation_overlap().

has_pseudopotential_type()

bool q3::PseudopotentialSet::has_pseudopotential_type ( PseudopotentialType  target_type ) const

inline

Check whether any pseudopotential in this set is of the given type.

Definition at line 109 of file set.hpp.

References size().

Referenced by q3::create_kohn_sham_iterator().

operator=() [1/2]

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

delete

operator=() [2/2]

PseudopotentialSet & q3::PseudopotentialSet::operator= ( PseudopotentialSet &&  )

default

operator[]() [1/2]

Pseudopotential & q3::PseudopotentialSet::operator[] ( int  index )

inline

Access by index (mutable reference).

Definition at line 50 of file set.hpp.

operator[]() [2/2]

const Pseudopotential & q3::PseudopotentialSet::operator[] ( int  index ) const

inline

Access by index (const reference).

Definition at line 44 of file set.hpp.

push_back()

void q3::PseudopotentialSet::push_back ( std::unique_ptr< Pseudopotential >  pseudopotential )

inline

Move a unique_ptr into the set.

Definition at line 39 of file set.hpp.

Referenced by clone(), q3::enumerate_atomic_orbitals(), and q3::load_pseudopotentials().

size()

int q3::PseudopotentialSet::size ( ) const

inline

Definition at line 98 of file set.hpp.

Referenced by q3::paw_one_center::PawOneCenterTerms::build(), q3::ProjectorMappingTable::build(), q3::build_atomic_orbitals_g_space(), q3::CoreCorrectionStressTensorCalculator::compute(), q3::compute_kleinman_bylander_projectors(), q3::create_beta_function_table(), has_augmentation_charges(), has_pseudopotential_type(), q3::NormConservingPlanewaveBasis::init(), q3::AugmentationQTable::init(), q3::CoreChargeData::initialize(), q3::NormConservingPlanewaveBasis::number_of_projectors(), q3::UltrasoftPlanewaveBasis::precompute_q_functions_g(), q3::UltrasoftPlanewaveBasis::projector_degree_for_gaunt_table(), q3::tabulate_atomic_charge_density_in_g_space(), q3::tabulate_atomic_wavefunctions_in_q_space(), q3::tabulate_core_charge_density_in_g_space(), and q3::tabulate_local_potential_in_g_space().

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

• src/layer_3_representation/pseudopotential/set.hpp