q3::PlanewaveDavidsonWorkspace Class Reference

#include <davidson.hpp>

Inheritance diagram for q3::PlanewaveDavidsonWorkspace:

Public Member Functions
virtual	~PlanewaveDavidsonWorkspace ()=default
virtual const Complex *	band_scratch () const =0
virtual Complex *	band_scratch ()=0
virtual const Complex *	basis_vectors () const =0
virtual Complex *	basis_vectors ()=0
virtual const Complex *	hamiltonian_basis_vectors () const =0
virtual Complex *	hamiltonian_basis_vectors ()=0
Real *	local_eigenvalues ()
const Real *	local_eigenvalues () const
virtual const Complex *	overlap_basis_vectors () const =0
virtual Complex *	overlap_basis_vectors ()=0
virtual void	resize (int maximum_basis_size, int number_of_plane_waves, int number_of_bands, bool overlap_is_identity)=0
virtual const Complex *	subspace_hamiltonian () const =0
virtual Complex *	subspace_hamiltonian ()=0
virtual const Complex *	subspace_overlap () const =0
virtual Complex *	subspace_overlap ()=0
virtual void	sync_to_host ()=0

Protected Attributes
std::vector< Real >	local_eigenvalues_host_

Detailed Description

Abstract workspace for Davidson diagonalizer.

Holds state resident in the appropriate memory space (CPU or GPU) to avoid memory copies during iterative steps.

Definition at line 61 of file davidson.hpp.

Constructor & Destructor Documentation

~PlanewaveDavidsonWorkspace()

virtual q3::PlanewaveDavidsonWorkspace::~PlanewaveDavidsonWorkspace ( )

virtualdefault

Member Function Documentation

band_scratch() [1/2]

virtual const Complex * q3::PlanewaveDavidsonWorkspace::band_scratch ( ) const

pure virtual

Implemented in q3::SerialDavidsonWorkspace, and q3::GPUDavidsonWorkspace.

band_scratch() [2/2]

virtual Complex * q3::PlanewaveDavidsonWorkspace::band_scratch ( )

pure virtual

One band-sized buffer the solver borrows for a rotation that cannot be done in place – the subspace collapse and the final extraction. It replaced the Ritz vectors, H|Ritz>, S|Ritz> and residual arrays, which the correction-vector build made unnecessary.

Implemented in q3::SerialDavidsonWorkspace, and q3::GPUDavidsonWorkspace.

basis_vectors() [1/2]

virtual const Complex * q3::PlanewaveDavidsonWorkspace::basis_vectors ( ) const

pure virtual

Implemented in q3::SerialDavidsonWorkspace, and q3::GPUDavidsonWorkspace.

basis_vectors() [2/2]

virtual Complex * q3::PlanewaveDavidsonWorkspace::basis_vectors ( )

pure virtual

Implemented in q3::SerialDavidsonWorkspace, and q3::GPUDavidsonWorkspace.

hamiltonian_basis_vectors() [1/2]

virtual const Complex * q3::PlanewaveDavidsonWorkspace::hamiltonian_basis_vectors ( ) const

pure virtual

Implemented in q3::SerialDavidsonWorkspace, and q3::GPUDavidsonWorkspace.

hamiltonian_basis_vectors() [2/2]

virtual Complex * q3::PlanewaveDavidsonWorkspace::hamiltonian_basis_vectors ( )

pure virtual

Implemented in q3::SerialDavidsonWorkspace, and q3::GPUDavidsonWorkspace.

local_eigenvalues() [1/2]

Real * q3::PlanewaveDavidsonWorkspace::local_eigenvalues ( )

inline

Definition at line 86 of file davidson.hpp.

References local_eigenvalues_host_.

local_eigenvalues() [2/2]

const Real * q3::PlanewaveDavidsonWorkspace::local_eigenvalues ( ) const

inline

Definition at line 89 of file davidson.hpp.

References local_eigenvalues_host_.

overlap_basis_vectors() [1/2]

virtual const Complex * q3::PlanewaveDavidsonWorkspace::overlap_basis_vectors ( ) const

pure virtual

Implemented in q3::SerialDavidsonWorkspace, and q3::GPUDavidsonWorkspace.

overlap_basis_vectors() [2/2]

virtual Complex * q3::PlanewaveDavidsonWorkspace::overlap_basis_vectors ( )

pure virtual

Implemented in q3::SerialDavidsonWorkspace, and q3::GPUDavidsonWorkspace.

resize()

virtual void q3::PlanewaveDavidsonWorkspace::resize ( int  maximum_basis_size, int  number_of_plane_waves, int  number_of_bands, bool  overlap_is_identity  )

pure virtual

Size the workspace for this k-point.

overlap_is_identity lets a norm-conserving run skip the S arrays entirely; the accessors then return the basis and Ritz buffers, which hold exactly the same values.

Implemented in q3::SerialDavidsonWorkspace, and q3::GPUDavidsonWorkspace.

subspace_hamiltonian() [1/2]

virtual const Complex * q3::PlanewaveDavidsonWorkspace::subspace_hamiltonian ( ) const

pure virtual

Implemented in q3::SerialDavidsonWorkspace, and q3::GPUDavidsonWorkspace.

subspace_hamiltonian() [2/2]

virtual Complex * q3::PlanewaveDavidsonWorkspace::subspace_hamiltonian ( )

pure virtual

Implemented in q3::SerialDavidsonWorkspace, and q3::GPUDavidsonWorkspace.

subspace_overlap() [1/2]

virtual const Complex * q3::PlanewaveDavidsonWorkspace::subspace_overlap ( ) const

pure virtual

Implemented in q3::SerialDavidsonWorkspace, and q3::GPUDavidsonWorkspace.

subspace_overlap() [2/2]

virtual Complex * q3::PlanewaveDavidsonWorkspace::subspace_overlap ( )

pure virtual

Implemented in q3::SerialDavidsonWorkspace, and q3::GPUDavidsonWorkspace.

sync_to_host()

virtual void q3::PlanewaveDavidsonWorkspace::sync_to_host ( )

pure virtual

Implemented in q3::SerialDavidsonWorkspace, and q3::GPUDavidsonWorkspace.

Member Data Documentation

local_eigenvalues_host_

std::vector<Real> q3::PlanewaveDavidsonWorkspace::local_eigenvalues_host_

protected

Definition at line 111 of file davidson.hpp.

Referenced by local_eigenvalues(), local_eigenvalues(), q3::SerialDavidsonWorkspace::resize(), q3::GPUDavidsonWorkspace::resize(), and q3::GPUDavidsonWorkspace::sync_to_device().

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

• src/layer_4_computation/diagonalizer/planewave/davidson.hpp