molpro::linalg::itsolv::detail::DSpaceResetter< Q > Class Template Reference

Resets D space constructing full solutions as the new working set, removing instabilities from Q space, and clearing D space. More...

#include <DSpaceResetter.h>

Detailed Description

template<class Q>
class molpro::linalg::itsolv::detail::DSpaceResetter< Q >

Resets D space constructing full solutions as the new working set, removing instabilities from Q space, and clearing D space.

Resetting can happen over multiple iterations if size of the working set is less than the number of solutions. In such cases, D space is still cleared at the start, so only the first batch of solutions will be reproduced at that iteration with the other possibly showing larger errors than before. By the end of resetting, all previous solutions will be in the Q space and previous energies and residuals will be reproduced.

After resetting, the size of Q space can be reduced. The maximum size can be controlled via set_max_Qsize().

Template Parameters

Q

Public Member Functions
	DSpaceResetter ()=default
	DSpaceResetter (std::size_t nreset, std::size_t max_Qsize)
bool	do_reset (size_t iter, const subspace::Dimensions &dims)
	Whether reset operation should be run.
void	set_nreset (size_t i)
auto	get_nreset () const
void	set_max_Qsize (size_t i)
auto	get_max_Qsize () const
template<class R , class P , typename value_type , typename value_type_abs >
std::vector< int >	run (const VecRef< R > &rparams, subspace::IXSpace< R, Q, P > &xspace, const subspace::Matrix< value_type > &solutions, const value_type_abs norm_thresh, const value_type_abs svd_thresh, ArrayHandlers< R, Q, P > &handlers, Logger &logger)
	Run the reset operation.

Protected Attributes
std::size_t	m_nreset = std::numeric_limits<std::size_t>::max()
	reset D space every n iterations
std::size_t	m_max_Qsize_after_reset
	maximum size of Q space after reset
std::list< Q >	solution_params
	all current solutions that will be moved to the Q space

Constructor & Destructor Documentation

DSpaceResetter() [1/2]

template<class Q >

molpro::linalg::itsolv::detail::DSpaceResetter< Q >::DSpaceResetter ( )

default

DSpaceResetter() [2/2]

template<class Q >

molpro::linalg::itsolv::detail::DSpaceResetter< Q >::DSpaceResetter ( std::size_t  nreset, std::size_t  max_Qsize  )

inline

Member Function Documentation

do_reset()

template<class Q >

bool molpro::linalg::itsolv::detail::DSpaceResetter< Q >::do_reset ( size_t  iter, const subspace::Dimensions &  dims  )

inline

Whether reset operation should be run.

get_max_Qsize()

template<class Q >

auto molpro::linalg::itsolv::detail::DSpaceResetter< Q >::get_max_Qsize ( ) const

inline

get_nreset()

template<class Q >

auto molpro::linalg::itsolv::detail::DSpaceResetter< Q >::get_nreset ( ) const

inline

run()

template<class Q >

template<class R , class P , typename value_type , typename value_type_abs >

std::vector< int > molpro::linalg::itsolv::detail::DSpaceResetter< Q >::run ( const VecRef< R > &  rparams, subspace::IXSpace< R, Q, P > &  xspace, const subspace::Matrix< value_type > &  solutions, const value_type_abs  norm_thresh, const value_type_abs  svd_thresh, ArrayHandlers< R, Q, P > &  handlers, Logger &  logger  )

inline

Run the reset operation.

set_max_Qsize()

template<class Q >

void molpro::linalg::itsolv::detail::DSpaceResetter< Q >::set_max_Qsize ( size_t  i )

inline

set_nreset()

template<class Q >

void molpro::linalg::itsolv::detail::DSpaceResetter< Q >::set_nreset ( size_t  i )

inline

Member Data Documentation

m_max_Qsize_after_reset

template<class Q >

std::size_t molpro::linalg::itsolv::detail::DSpaceResetter< Q >::m_max_Qsize_after_reset

protected

Initial value:

=
      std::numeric_limits<std::size_t>::max()

maximum size of Q space after reset

m_nreset

template<class Q >

std::size_t molpro::linalg::itsolv::detail::DSpaceResetter< Q >::m_nreset = std::numeric_limits<std::size_t>::max()

protected

reset D space every n iterations

solution_params

template<class Q >

std::list<Q> molpro::linalg::itsolv::detail::DSpaceResetter< Q >::solution_params

protected

all current solutions that will be moved to the Q space