#include <init.hpp>

Inheritance diagram for q3::OverlapOperator:

Public Member Functions
virtual	~OverlapOperator ()=default

virtual void	apply (int number_of_plane_waves, const Complex wavefunction, Complex overlap_wavefunction) const =0

virtual void	apply_batch (int number_of_plane_waves, int number_of_vectors, const Complex wavefunctions, Complex overlap_wavefunctions) const

virtual void	build_dense_matrix (int number_of_plane_waves, std::vector< Complex > &overlap_matrix) const =0

virtual bool	is_identity () const

Detailed Description

Definition at line 24 of file init.hpp.

Constructor & Destructor Documentation

◆ ~OverlapOperator()

virtual q3::OverlapOperator::~OverlapOperator ( )

virtualdefault

Member Function Documentation

◆ apply()

virtual void q3::OverlapOperator::apply	(	int	number_of_plane_waves,
		const Complex *	wavefunction,
		Complex *	overlap_wavefunction
	)		const

pure virtual

Implemented in q3::PseudopotentialOverlapOperator, and q3::UltrasoftPseudopotentialOverlapOperator.

Referenced by apply_batch().

◆ apply_batch()

virtual void q3::OverlapOperator::apply_batch	(	int	number_of_plane_waves,
		int	number_of_vectors,
		const Complex *	wavefunctions,
		Complex *	overlap_wavefunctions
	)		const

inlinevirtual

Apply S to multiple wavefunctions in batch. wavefunctions[vector_index * number_of_plane_waves + g] and overlap_wavefunctions[vector_index * number_of_plane_waves + g]. Default: calls per-vector apply() in a loop. Subclasses may override for efficiency.

Reimplemented in q3::UltrasoftPseudopotentialOverlapOperator.

Definition at line 39 of file init.hpp.

References apply().

Referenced by q3::apply_overlap_operator_to_orbitals(), q3::GPUPlanewaveSubspaceManager::orthogonalize_batch(), and q3::SerialPlanewaveSubspaceManager::orthogonalize_batch().

◆ build_dense_matrix()

virtual void q3::OverlapOperator::build_dense_matrix	(	int	number_of_plane_waves,
		std::vector< Complex > &	overlap_matrix
	)		const

pure virtual

Build the dense overlap matrix S (column-major, number_of_plane_waves × number_of_plane_waves) used by the direct solver. An orthonormal basis leaves it empty (S = I is implicit in the standard solver).

Implemented in q3::PseudopotentialOverlapOperator, and q3::UltrasoftPseudopotentialOverlapOperator.

◆ is_identity()

virtual bool q3::OverlapOperator::is_identity ( ) const

inlinevirtual

Returns true if S = I (norm-conserving case). When true, Davidson can skip S·ψ ZGEMM and S_sub construction.

Reimplemented in q3::PseudopotentialOverlapOperator, and q3::UltrasoftPseudopotentialOverlapOperator.

Definition at line 55 of file init.hpp.

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

src/layer_4_computation/diagonalizer/planewave/internal/overlap/init.hpp

Public Member Functions