q3::NormConservingPlanewaveKohnShamQuantumSystemFactory Struct Reference

Creates the appropriate pseudopotential quantum system snapshot (NC or USPP). More...

#include <factory.hpp>

Static Public Member Functions
static std::unique_ptr< NormConservingPlanewaveKohnShamQuantumSystem >	create (const Crystal &crystal_structure, const PlanewaveBasis &planewave_basis, const PseudopotentialSet &pseudopotential_set)
static std::shared_ptr< NormConservingPlanewaveKohnShamQuantumSystem >	create_shared (const Crystal &crystal_structure, const PlanewaveBasis &planewave_basis, const PseudopotentialSet &pseudopotential_set)

Detailed Description

Creates the appropriate pseudopotential quantum system snapshot (NC or USPP).

Definition at line 20 of file factory.hpp.

Member Function Documentation

create()

static std::unique_ptr< NormConservingPlanewaveKohnShamQuantumSystem > q3::NormConservingPlanewaveKohnShamQuantumSystemFactory::create ( const Crystal &  crystal_structure, const PlanewaveBasis &  planewave_basis, const PseudopotentialSet &  pseudopotential_set  )

inlinestatic

Capability, not type: a PAW dataset carries the same augmentation apparatus and needs the same quantum system, so a == ultrasoft test would route it to the norm-conserving one and drop its augmentation charges without a word.

Definition at line 22 of file factory.hpp.

References q3::PseudopotentialSet::has_augmentation_charges().

Referenced by create_shared().

create_shared()

static std::shared_ptr< NormConservingPlanewaveKohnShamQuantumSystem > q3::NormConservingPlanewaveKohnShamQuantumSystemFactory::create_shared ( const Crystal &  crystal_structure, const PlanewaveBasis &  planewave_basis, const PseudopotentialSet &  pseudopotential_set  )

inlinestatic

Create a shared quantum system snapshot for ownership sharing between the iterator and the SCF state (avoids redundant PP basis initialization).

Definition at line 50 of file factory.hpp.

References create().

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

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

• src/layer_3_representation/quantum_system/kohn_sham/planewave/norm_conserving/factory.hpp