#include <pseudo_atomic_orbital_set.hpp>

Inheritance diagram for q3::PlanewavePseudoAtomicOrbitalSet:

Public Member Functions
	PlanewavePseudoAtomicOrbitalSet (const Crystal &crystal_structure, const PseudopotentialSet &pseudopotential_set, const std::map< std::string, std::vector< int > > &trial_shells={})

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 override

std::vector< Vector3D >	centers_crystal () const override
	The atom each orbital is centred on; atom-centred by construction.

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

int	number_of_orbitals () const override

const std::vector< AtomicOrbitalLabel > &	orbital_labels () const

Public Member Functions inherited from q3::PlanewaveLocalOrbitalSet
virtual	~PlanewaveLocalOrbitalSet ()=default

Detailed Description

Definition at line 39 of file pseudo_atomic_orbital_set.hpp.

Constructor & Destructor Documentation

◆ PlanewavePseudoAtomicOrbitalSet()

q3::PlanewavePseudoAtomicOrbitalSet::PlanewavePseudoAtomicOrbitalSet	(	const Crystal &	crystal_structure,
		const PseudopotentialSet &	pseudopotential_set,
		const std::map< std::string, std::vector< int > > &	trial_shells = `{}`
	)

inline

One label per rendered orbital, in the order build_atomic_orbitals_g_space fills them.

Definition at line 41 of file pseudo_atomic_orbital_set.hpp.

Member Function Documentation

◆ build()

void q3::PlanewavePseudoAtomicOrbitalSet::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

inlineoverridevirtual

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.

Implements q3::PlanewaveLocalOrbitalSet.

Definition at line 76 of file pseudo_atomic_orbital_set.hpp.

References q3::build_atomic_orbitals_g_space(), and number_of_orbitals().