#include <projections.hpp>

Public Member Functions
	PlanewaveTrialOrbitalProjectionCalculator (const PlanewaveLocalOrbitalSet &trial_orbitals)

std::vector< std::vector< Complex > >	compute_projections_at_kpoint (int kpoint_index, int kpoint_state_index, int number_of_plane_waves, int number_of_bands, const std::vector< int > &g_vector_indices, const Crystal &crystal_structure, const KPointsGrid &kpoint_grid, const PlanewaveBasis &planewave_basis, const PlanewaveKohnShamQuantumSystem &quantum_system, const OverlapOperator *overlap_operator, int first_band_index=0) const

int	number_of_orbitals () const

Detailed Description

Definition at line 38 of file projections.hpp.

Constructor & Destructor Documentation

◆ PlanewaveTrialOrbitalProjectionCalculator()

q3::PlanewaveTrialOrbitalProjectionCalculator::PlanewaveTrialOrbitalProjectionCalculator ( const PlanewaveLocalOrbitalSet & trial_orbitals )

inlineexplicit

Definition at line 40 of file projections.hpp.

Member Function Documentation

◆ compute_projections_at_kpoint()

std::vector< std::vector< Complex > > q3::PlanewaveTrialOrbitalProjectionCalculator::compute_projections_at_kpoint	(	int	kpoint_index,
		int	kpoint_state_index,
		int	number_of_plane_waves,
		int	number_of_bands,
		const std::vector< int > &	g_vector_indices,
		const Crystal &	crystal_structure,
		const KPointsGrid &	kpoint_grid,
		const PlanewaveBasis &	planewave_basis,
		const PlanewaveKohnShamQuantumSystem &	quantum_system,
		const OverlapOperator *	overlap_operator,
		int	first_band_index = `0`
	)		const

inline

Compute A_mn(k) = <psi_mk|S|g'_n>, where g'_n is the trial-orbital set Löwdin-orthogonalized in the S metric: projections[band_index] [orbital_index]. overlap_operator is null for norm-conserving pseudopotentials (S = I); ultrasoft/PAW callers pass create_overlap_operator()'s result, built from the live SCF state at this k-point (the projector matrix it needs is k-point dependent, so it cannot be cached across k-points inside this calculator).

Definition at line 59 of file projections.hpp.

References q3::apply_overlap_operator_to_orbitals(), q3::PlanewaveLocalOrbitalSet::build(), q3::compute_orbital_overlap_matrix_in_s_metric(), q3::lowdin_orthogonalize_orbitals(), and q3::PlanewaveKohnShamQuantumSystem::wavefunction_band_data().

◆ number_of_orbitals()

int q3::PlanewaveTrialOrbitalProjectionCalculator::number_of_orbitals ( ) const

inline

Definition at line 44 of file projections.hpp.

References q3::PlanewaveLocalOrbitalSet::number_of_orbitals().

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