#include <init.hpp>

Inheritance diagram for q3::PlanewaveLocalOrbitalSet:

Public Member Functions
virtual	~PlanewaveLocalOrbitalSet ()=default

virtual void	build (int kpoint_index, int number_of_plane_waves, const std::vector< int > &g_vector_indices, const Crystal &crystal_structure, const KPointsGrid &kpoint_grid, const PlanewaveBasis &planewave_basis, std::vector< std::vector< Complex > > &orbitals) const =0

virtual std::vector< Vector3D >	centers_crystal () const =0

virtual std::string	description () const =0
	One line for logs, naming the source and the count.

virtual int	number_of_orbitals () const =0

Detailed Description

Definition at line 34 of file init.hpp.

Constructor & Destructor Documentation

◆ ~PlanewaveLocalOrbitalSet()

virtual q3::PlanewaveLocalOrbitalSet::~PlanewaveLocalOrbitalSet ( )

virtualdefault

Member Function Documentation

◆ build()

virtual void q3::PlanewaveLocalOrbitalSet::build	(	int	kpoint_index,
		int	number_of_plane_waves,
		const std::vector< int > &	g_vector_indices,
		const Crystal &	crystal_structure,
		const KPointsGrid &	kpoint_grid,
		const PlanewaveBasis &	planewave_basis,
		std::vector< std::vector< Complex > > &	orbitals
	)		const

pure virtual

Render every orbital at one k-point: on return orbitals[orbital_index][g_index] holds the coefficient of the g_vector_indices[g_index]-th plane wave, so the result is stored against exactly the G-vector list the wavefunctions at that k-point use and can be contracted with them directly.

Normalisation is left to the implementation; consumers that need orthonormal orbitals in a given metric orthonormalize them.

Implemented in q3::PlanewaveHydrogenicOrbitalSet, and q3::PlanewavePseudoAtomicOrbitalSet.

Referenced by q3::PlanewaveTrialOrbitalProjectionCalculator::compute_projections_at_kpoint().

◆ centers_crystal()

virtual std::vector< Vector3D > q3::PlanewaveLocalOrbitalSet::centers_crystal ( ) const

pure virtual

Where each orbital sits, in crystal (fractional) coordinates, in orbital order. A localiser needs these: the branch of Im ln M_nn is fixed by choosing, for each diagonal overlap, the value nearest the one a known centre implies, and the trial orbital's own position is the one thing known about the Wannier function before anything has been minimised. Deriving a guide from the projection gauge's Berry-phase centres instead was tried and fails on exactly the structures that need guiding – when the branches are inconsistent across k, those centres are already wrong.

Implemented in q3::PlanewaveHydrogenicOrbitalSet, and q3::PlanewavePseudoAtomicOrbitalSet.