Subspace Class Reference

The Subspace class is a container class holding previous orbitals and residuals. More...

#include <subspace.h>

Public Member Functions
	Subspace (bool spinpol=false, int maxsub=4)
void	reproject ()
void	update_subspace (World &world, vector_complex_function_3d &awfs_new, const vector_complex_function_3d &awfs_old, const vector_complex_function_3d &rm)
void	update_subspace (World &world, vector_complex_function_3d &awfs_new, vector_complex_function_3d &bwfs_new, const vector_complex_function_3d &awfs_old, const vector_complex_function_3d &bwfs_old, const vector_complex_function_3d &rm)

Private Types
typedef std::pair< vector_complex_function_3d, vector_complex_function_3d >	pairvecT
typedef std::vector< pairvecT >	subspaceT

Private Attributes
int	_maxsub
tensor_complex	_Q
bool	_spinpol
subspaceT	_subspace

Detailed Description

The Subspace class is a container class holding previous orbitals and residuals.

The Solver class uses the Krylov Accelerated Inexact Newton Solver (KAIN) accelerate the convergence a given calculation. The KAIN solver needs to store a subspace of previous orbitals and residuals.

Member Typedef Documentation

pairvecT

typedef std::pair<vector_complex_function_3d,vector_complex_function_3d> Subspace::pairvecT

private

subspaceT

typedef std::vector<pairvecT> Subspace::subspaceT

private

Constructor & Destructor Documentation

Subspace()

Subspace::Subspace ( bool  spinpol = false, int  maxsub = 4  )

inline

Member Function Documentation

reproject()

void Subspace::reproject ( )

inline

update_subspace() [1/2]

void Subspace::update_subspace ( World &  world, vector_complex_function_3d &  awfs_new, const vector_complex_function_3d &  awfs_old, const vector_complex_function_3d &  rm  )

inline

References _maxsub, _Q, _subspace, c, e(), KAIN(), m, one(), and print().

update_subspace() [2/2]

void Subspace::update_subspace ( World &  world, vector_complex_function_3d &  awfs_new, vector_complex_function_3d &  bwfs_new, const vector_complex_function_3d &  awfs_old, const vector_complex_function_3d &  bwfs_old, const vector_complex_function_3d &  rm  )

inline

References _maxsub, _Q, _spinpol, _subspace, c, e(), KAIN(), m, one(), and print().

Member Data Documentation

_maxsub

int Subspace::_maxsub

private

Referenced by update_subspace(), and update_subspace().

_Q

tensor_complex Subspace::_Q

private

Referenced by update_subspace(), and update_subspace().

_spinpol

bool Subspace::_spinpol

private

Referenced by update_subspace().

_subspace

subspaceT Subspace::_subspace

private

Referenced by update_subspace(), and update_subspace().

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

• subspace.h