madness::SubspaceK< T, NDIM > Class Template Reference

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

#include <solver.h>

Collaboration diagram for madness::SubspaceK< T, NDIM >:

Public Member Functions
	SubspaceK (World &world, const ElectronicStructureParams &params, const std::vector< KPoint > &kpoints)
void	update_subspace (vecfuncT &awfs_new, vecfuncT &bwfs_new, const vecfuncT &awfs_old, const vecfuncT &bwfs_old)

Private Types
typedef Function< valueT, NDIM >	functionT
typedef std::pair< vecfuncT, vecfuncT >	pairvecfuncT
typedef std::vector< pairvecfuncT >	subspaceT
typedef Tensor< valueT >	tensorT
typedef std::complex< T >	valueT
typedef std::vector< functionT >	vecfuncT
typedef std::vector< subspaceT >	vecsubspaceT
typedef std::vector< tensorT >	vectensorT

Private Attributes
std::vector< KPoint >	_kpoints
ElectronicStructureParams	_params
vectensorT	_Q
double	_residual
vecsubspaceT	_subspace
World &	_world

Detailed Description

template<typename T, int NDIM>
class madness::SubspaceK< T, NDIM >

The SubspaceK 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. In the case is this implementation, the orbitals are store according to which k-point to which they belong.

Member Typedef Documentation

functionT

template<typename T , int NDIM>

typedef Function<valueT,NDIM> madness::SubspaceK< T, NDIM >::functionT

private

pairvecfuncT

template<typename T , int NDIM>

typedef std::pair<vecfuncT,vecfuncT> madness::SubspaceK< T, NDIM >::pairvecfuncT

private

subspaceT

template<typename T , int NDIM>

typedef std::vector<pairvecfuncT> madness::SubspaceK< T, NDIM >::subspaceT

private

tensorT

template<typename T , int NDIM>

typedef Tensor<valueT> madness::SubspaceK< T, NDIM >::tensorT

private

valueT

template<typename T , int NDIM>

typedef std::complex<T> madness::SubspaceK< T, NDIM >::valueT

private

vecfuncT

template<typename T , int NDIM>

typedef std::vector<functionT> madness::SubspaceK< T, NDIM >::vecfuncT

private

vecsubspaceT

template<typename T , int NDIM>

typedef std::vector<subspaceT> madness::SubspaceK< T, NDIM >::vecsubspaceT

private

vectensorT

template<typename T , int NDIM>

typedef std::vector<tensorT> madness::SubspaceK< T, NDIM >::vectensorT

private

Constructor & Destructor Documentation

SubspaceK()

template<typename T , int NDIM>

madness::SubspaceK< T, NDIM >::SubspaceK ( World &  world, const ElectronicStructureParams &  params, const std::vector< KPoint > &  kpoints  )

inline

References madness::SubspaceK< T, NDIM >::_kpoints, madness::SubspaceK< T, NDIM >::_Q, madness::SubspaceK< T, NDIM >::_residual, and madness::SubspaceK< T, NDIM >::_subspace.

Member Function Documentation

update_subspace()

template<typename T , int NDIM>

void madness::SubspaceK< T, NDIM >::update_subspace ( vecfuncT &  awfs_new, vecfuncT &  bwfs_new, const vecfuncT &  awfs_old, const vecfuncT &  bwfs_old  )

inline

References madness::_(), madness::SubspaceK< T, NDIM >::_kpoints, madness::SubspaceK< T, NDIM >::_params, madness::SubspaceK< T, NDIM >::_Q, madness::SubspaceK< T, NDIM >::_residual, madness::SubspaceK< T, NDIM >::_subspace, madness::SubspaceK< T, NDIM >::_world, madness::abs(), madness::WorldGopInterface::broadcast(), madness::WorldGopInterface::broadcast_serializable(), c, madness::compress(), e(), madness::WorldGopInterface::fence(), madness::gaxpy(), madness::World::gop, madness::KAIN(), m, madness::ElectronicStructureParams::maxsub, madness::print(), madness::Tensor< T >::ptr(), madness::World::rank(), madness::World::size(), madness::ElectronicStructureParams::spinpol, madness::sub(), and madness::WorldGopInterface::sum().

Member Data Documentation

_kpoints

template<typename T , int NDIM>

std::vector<KPoint> madness::SubspaceK< T, NDIM >::_kpoints

private

Referenced by madness::SubspaceK< T, NDIM >::SubspaceK(), and madness::SubspaceK< T, NDIM >::update_subspace().

_params

template<typename T , int NDIM>

ElectronicStructureParams madness::SubspaceK< T, NDIM >::_params

private

Referenced by madness::SubspaceK< T, NDIM >::update_subspace().

_Q

template<typename T , int NDIM>

vectensorT madness::SubspaceK< T, NDIM >::_Q

private

Referenced by madness::SubspaceK< T, NDIM >::SubspaceK(), and madness::SubspaceK< T, NDIM >::update_subspace().

_residual

template<typename T , int NDIM>

double madness::SubspaceK< T, NDIM >::_residual

private

Referenced by madness::SubspaceK< T, NDIM >::SubspaceK(), and madness::SubspaceK< T, NDIM >::update_subspace().

_subspace

template<typename T , int NDIM>

vecsubspaceT madness::SubspaceK< T, NDIM >::_subspace

private

Referenced by madness::SubspaceK< T, NDIM >::SubspaceK(), and madness::SubspaceK< T, NDIM >::update_subspace().

_world

template<typename T , int NDIM>

World& madness::SubspaceK< T, NDIM >::_world

private

Referenced by madness::SubspaceK< T, NDIM >::update_subspace().

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

• solver.h