Implements IterativeSolver interface that is common to all solvers. More...

#include <IterativeSolverTemplate.h>

Inherits Solver< R, Q, P >.

Detailed Description

template<template< class, class, class > class Solver, class R, class Q, class P>
class molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >

Implements IterativeSolver interface that is common to all solvers.

Template Parameters

Solver one of the solvers that inherits from IterativeSolver.

Public Member Functions
	IterativeSolverTemplate ()=delete

	IterativeSolverTemplate (const IterativeSolverTemplate< Solver, R, Q, P > &)=delete

	IterativeSolverTemplate (IterativeSolverTemplate< Solver, R, Q, P > &&) noexcept=default

IterativeSolverTemplate< Solver, R, Q, P > &	operator= (const IterativeSolverTemplate< Solver, R, Q, P > &)=delete

IterativeSolverTemplate< Solver, R, Q, P > &	operator= (IterativeSolverTemplate< Solver, R, Q, P > &&) noexcept=default

int	add_vector (const VecRef< R > &parameters, const VecRef< R > &actions) override

int	add_vector (std::vector< R > &parameters, std::vector< R > &actions) override

int	add_vector (R &parameters, R &actions, value_type value=0) override

size_t	add_p (const CVecRef< P > &pparams, const array::Span< value_type > &pp_action_matrix, const VecRef< R > &parameters, const VecRef< R > &actions, fapply_on_p_type apply_p) override

void	clearP () override

void	solution (const std::vector< int > &roots, const VecRef< R > &parameters, const VecRef< R > &residual) override

void	solution (const std::vector< int > &roots, std::vector< R > &parameters, std::vector< R > &residual) override

void	solution (R &parameters, R &residual) override

void	solution_params (const std::vector< int > &roots, std::vector< R > &parameters) override

void	solution_params (const std::vector< int > &roots, const VecRef< R > &parameters) override

void	solution_params (R &parameters) override

std::vector< size_t >	suggest_p (const CVecRef< R > &solution, const CVecRef< R > &residual, size_t max_number, double threshold) override

const std::vector< int > &	working_set () const override

size_t	n_roots () const override

void	set_n_roots (size_t roots) override

void	set_options (const Options &options) override

std::shared_ptr< Options >	get_options () const override

const std::vector< scalar_type > &	errors () const override

const Statistics &	statistics () const override

void	report (std::ostream &cout, bool endl=true) const override

void	report () const override

void	set_convergence_threshold (double thresh) override

double	convergence_threshold () const override

void	set_convergence_threshold_value (double thresh) override

double	convergence_threshold_value () const override

void	set_verbosity (Verbosity v) override

void	set_verbosity (int v) override

Verbosity	get_verbosity () const override

void	set_max_iter (int n) override

int	get_max_iter () const override

void	set_max_p (int n) override

int	get_max_p () const override

void	set_p_threshold (double threshold) override

double	get_p_threshold () const override

const subspace::Dimensions &	dimensions () const override
	Access dimensions of the subspace. More...

scalar_type	value () const override

void	set_profiler (molpro::profiler::Profiler &profiler) override

const std::shared_ptr< molpro::profiler::Profiler > &	profiler () const override

bool	solve (const VecRef< R > &parameters, const VecRef< R > &actions, const Problem< R > &problem, bool generate_initial_guess=false) override

bool	solve (R &parameters, R &actions, const Problem< R > &problem, bool generate_initial_guess=false) override

bool	solve (std::vector< R > &parameters, std::vector< R > &actions, const Problem< R > &problem, bool generate_initial_guess=false) override

bool	test_problem (const Problem< R > &problem, R &v0, R &v1, int verbosity, double threshold) const override

Protected Member Functions
	IterativeSolverTemplate (std::shared_ptr< subspace::IXSpace< R, Q, P > > xspace, std::shared_ptr< subspace::ISubspaceSolver< R, Q, P > > solver, std::shared_ptr< ArrayHandlers< R, Q, P > > handlers, std::shared_ptr< Statistics > stats, std::shared_ptr< Logger > logger)

virtual	~IterativeSolverTemplate ()

virtual void	set_value_errors ()
	Implementation class should overload this to set errors in the current values (e.g. change in eigenvalues) More...

virtual void	construct_residual (const std::vector< int > &roots, const CVecRef< R > &params, const VecRef< R > &actions)=0
	Constructs residual for given roots provided their parameters and actions. More...

virtual bool	linearEigensystem () const

size_t	solve_and_generate_working_set (const VecRef< R > &parameters, const VecRef< R > &action)
	Solves the subspace problems and selects the working set of roots, returning their parameters and residual in parameters and action. More...

template<typename TTT >
void	check_consistent_number_of_roots_and_solutions (const std::vector< TTT > &roots, const size_t nparams)

bool	end_iteration_needed () override

Protected Attributes
std::shared_ptr< ArrayHandlers< R, Q, P > >	m_handlers
	Array handlers. More...

std::shared_ptr< subspace::IXSpace< R, Q, P > >	m_xspace
	manages the subspace and associated data More...

std::shared_ptr< subspace::ISubspaceSolver< R, Q, P > >	m_subspace_solver
	solves the subspace problem More...

std::vector< double >	m_errors
	errors from the most recent solution More...

std::vector< double >	m_value_errors
	value errors from the most recent solution More...

std::vector< int >	m_working_set
	indices of roots in the working set More...

size_t	m_nroots {0}
	number of roots the solver is searching for More...

double	m_convergence_threshold {1.0e-8}
	residual norms less than this mark a converged solution More...

double	m_convergence_threshold_value
	value changes less than this mark a converged solution More...

std::shared_ptr< Statistics >	m_stats
	accumulates statistics of operations performed by the solver More...

std::shared_ptr< Logger >	m_logger
	logger More...

bool	m_normalise_solution = false
	whether to normalise the solutions More...

fapply_on_p_type	m_apply_p = {}
	function that evaluates effect of action on the P space projection More...

Verbosity	m_verbosity = Verbosity::Iteration
	how much output to print in solve() More...

int	m_max_iter = 100
	maximum number of iterations in solve() More...

size_t	m_max_p = 0
	maximum size of P space More...

double	m_p_threshold = std::numeric_limits<double>::max()
	threshold for selecting P space More...

bool	m_end_iteration_needed = true
	whether end_iteration should be called after any preconditioner More...

Constructor & Destructor Documentation

◆ IterativeSolverTemplate() [1/4]

template<template< class, class, class > class Solver, class R , class Q , class P >

molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::IterativeSolverTemplate ( )

delete

◆ IterativeSolverTemplate() [2/4]

template<template< class, class, class > class Solver, class R , class Q , class P >

molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::IterativeSolverTemplate ( const IterativeSolverTemplate< Solver, R, Q, P > & )

delete

◆ IterativeSolverTemplate() [3/4]

template<template< class, class, class > class Solver, class R , class Q , class P >

molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::IterativeSolverTemplate ( IterativeSolverTemplate< Solver, R, Q, P > && )

defaultnoexcept

◆ IterativeSolverTemplate() [4/4]

template<template< class, class, class > class Solver, class R , class Q , class P >

molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::IterativeSolverTemplate	(	std::shared_ptr< subspace::IXSpace< R, Q, P > >	xspace,
		std::shared_ptr< subspace::ISubspaceSolver< R, Q, P > >	solver,
		std::shared_ptr< ArrayHandlers< R, Q, P > >	handlers,
		std::shared_ptr< Statistics >	stats,
		std::shared_ptr< Logger >	logger
	)

inlineprotected

◆ ~IterativeSolverTemplate()

template<template< class, class, class > class Solver, class R , class Q , class P >

virtual molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::~IterativeSolverTemplate ( )

inlineprotectedvirtual

Member Function Documentation

◆ add_p()

template<template< class, class, class > class Solver, class R , class Q , class P >

size_t molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::add_p	(	const CVecRef< P > &	pparams,
		const array::Span< value_type > &	pp_action_matrix,
		const VecRef< R > &	parameters,
		const VecRef< R > &	actions,
		fapply_on_p_type	apply_p
	)

inlineoverride

◆ add_vector() [1/3]

template<template< class, class, class > class Solver, class R , class Q , class P >

int molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::add_vector	(	const VecRef< R > &	parameters,
		const VecRef< R > &	actions
	)

inlineoverride

◆ add_vector() [2/3]

template<template< class, class, class > class Solver, class R , class Q , class P >

int molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::add_vector	(	R &	parameters,
		R &	actions,
		value_type	value = `0`
	)

inlineoverride

◆ add_vector() [3/3]

template<template< class, class, class > class Solver, class R , class Q , class P >

int molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::add_vector	(	std::vector< R > &	parameters,
		std::vector< R > &	actions
	)

inlineoverride

◆ check_consistent_number_of_roots_and_solutions()

template<template< class, class, class > class Solver, class R , class Q , class P >

template<typename TTT >

void molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::check_consistent_number_of_roots_and_solutions	(	const std::vector< TTT > &	roots,
		const size_t	nparams
	)

inlineprotected

◆ clearP()

template<template< class, class, class > class Solver, class R , class Q , class P >

void molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::clearP ( )

inlineoverride

◆ construct_residual()

template<template< class, class, class > class Solver, class R , class Q , class P >

virtual void molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::construct_residual	(	const std::vector< int > &	roots,
		const CVecRef< R > &	params,
		const VecRef< R > &	actions
	)

protectedpure virtual

Constructs residual for given roots provided their parameters and actions.

Implemented in molpro::linalg::itsolv::LinearEigensystemDavidson< R, Q, P >, molpro::linalg::itsolv::LinearEigensystemRSPT< R, Q, P >, molpro::linalg::itsolv::LinearEquationsDavidson< R, Q, P >, molpro::linalg::itsolv::OptimizeBFGS< R, Q, P >, and molpro::linalg::itsolv::OptimizeSD< R, Q, P >.

◆ convergence_threshold()

template<template< class, class, class > class Solver, class R , class Q , class P >

double molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::convergence_threshold ( ) const

inlineoverride

◆ convergence_threshold_value()

template<template< class, class, class > class Solver, class R , class Q , class P >

double molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::convergence_threshold_value ( ) const

inlineoverride

◆ dimensions()

template<template< class, class, class > class Solver, class R , class Q , class P >

const subspace::Dimensions & molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::dimensions ( ) const

inlineoverride

Access dimensions of the subspace.

◆ end_iteration_needed()

template<template< class, class, class > class Solver, class R , class Q , class P >

bool molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::end_iteration_needed ( )

inlineoverrideprotected

◆ errors()

template<template< class, class, class > class Solver, class R , class Q , class P >

const std::vector< scalar_type > & molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::errors ( ) const

inlineoverride

◆ get_max_iter()

template<template< class, class, class > class Solver, class R , class Q , class P >

int molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::get_max_iter ( ) const

inlineoverride

◆ get_max_p()

template<template< class, class, class > class Solver, class R , class Q , class P >

int molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::get_max_p ( ) const

inlineoverride

◆ get_options()

template<template< class, class, class > class Solver, class R , class Q , class P >

std::shared_ptr< Options > molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::get_options ( ) const

inlineoverride

◆ get_p_threshold()

template<template< class, class, class > class Solver, class R , class Q , class P >

double molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::get_p_threshold ( ) const

inlineoverride

◆ get_verbosity()

template<template< class, class, class > class Solver, class R , class Q , class P >

Verbosity molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::get_verbosity ( ) const

inlineoverride

◆ linearEigensystem()

template<template< class, class, class > class Solver, class R , class Q , class P >

virtual bool molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::linearEigensystem ( ) const

inlineprotectedvirtual

Reimplemented in molpro::linalg::itsolv::LinearEigensystemRSPT< R, Q, P >.

◆ n_roots()

template<template< class, class, class > class Solver, class R , class Q , class P >

size_t molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::n_roots ( ) const

inlineoverride

◆ operator=() [1/2]

template<template< class, class, class > class Solver, class R , class Q , class P >

IterativeSolverTemplate< Solver, R, Q, P > & molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::operator= ( const IterativeSolverTemplate< Solver, R, Q, P > & )

delete

◆ operator=() [2/2]

template<template< class, class, class > class Solver, class R , class Q , class P >

IterativeSolverTemplate< Solver, R, Q, P > & molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::operator= ( IterativeSolverTemplate< Solver, R, Q, P > && )

defaultnoexcept

◆ profiler()

template<template< class, class, class > class Solver, class R , class Q , class P >

const std::shared_ptr< molpro::profiler::Profiler > & molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::profiler ( ) const

inlineoverride

◆ report() [1/2]

template<template< class, class, class > class Solver, class R , class Q , class P >

void molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::report ( ) const

inlineoverride

◆ report() [2/2]

template<template< class, class, class > class Solver, class R , class Q , class P >

void molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::report	(	std::ostream &	cout,
		bool	endl = `true`
	)		const

inlineoverride

◆ set_convergence_threshold()

template<template< class, class, class > class Solver, class R , class Q , class P >

void molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::set_convergence_threshold ( double thresh )

inlineoverride

◆ set_convergence_threshold_value()

template<template< class, class, class > class Solver, class R , class Q , class P >

void molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::set_convergence_threshold_value ( double thresh )

inlineoverride

◆ set_max_iter()

template<template< class, class, class > class Solver, class R , class Q , class P >

void molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::set_max_iter ( int n )

inlineoverride

◆ set_max_p()

template<template< class, class, class > class Solver, class R , class Q , class P >

void molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::set_max_p ( int n )

inlineoverride

◆ set_n_roots()

template<template< class, class, class > class Solver, class R , class Q , class P >

void molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::set_n_roots ( size_t roots )

inlineoverride

◆ set_options()

template<template< class, class, class > class Solver, class R , class Q , class P >

void molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::set_options ( const Options & options )

inlineoverride

◆ set_p_threshold()

template<template< class, class, class > class Solver, class R , class Q , class P >

void molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::set_p_threshold ( double threshold )

inlineoverride

◆ set_profiler()

template<template< class, class, class > class Solver, class R , class Q , class P >

void molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::set_profiler ( molpro::profiler::Profiler & profiler )

inlineoverride

◆ set_value_errors()

template<template< class, class, class > class Solver, class R , class Q , class P >

virtual void molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::set_value_errors ( )

inlineprotectedvirtual

Implementation class should overload this to set errors in the current values (e.g. change in eigenvalues)

Reimplemented in molpro::linalg::itsolv::LinearEigensystemDavidson< R, Q, P >, molpro::linalg::itsolv::OptimizeBFGS< R, Q, P >, and molpro::linalg::itsolv::OptimizeSD< R, Q, P >.

◆ set_verbosity() [1/2]

template<template< class, class, class > class Solver, class R , class Q , class P >

void molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::set_verbosity ( int v )

inlineoverride

◆ set_verbosity() [2/2]

template<template< class, class, class > class Solver, class R , class Q , class P >

void molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::set_verbosity ( Verbosity v )

inlineoverride

◆ solution() [1/3]

template<template< class, class, class > class Solver, class R , class Q , class P >

void molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::solution	(	const std::vector< int > &	roots,
		const VecRef< R > &	parameters,
		const VecRef< R > &	residual
	)

inlineoverride

◆ solution() [2/3]

template<template< class, class, class > class Solver, class R , class Q , class P >

void molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::solution	(	const std::vector< int > &	roots,
		std::vector< R > &	parameters,
		std::vector< R > &	residual
	)

inlineoverride

◆ solution() [3/3]

template<template< class, class, class > class Solver, class R , class Q , class P >

void molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::solution	(	R &	parameters,
		R &	residual
	)

inlineoverride

◆ solution_params() [1/3]

template<template< class, class, class > class Solver, class R , class Q , class P >

void molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::solution_params	(	const std::vector< int > &	roots,
		const VecRef< R > &	parameters
	)

inlineoverride

◆ solution_params() [2/3]

template<template< class, class, class > class Solver, class R , class Q , class P >

void molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::solution_params	(	const std::vector< int > &	roots,
		std::vector< R > &	parameters
	)

inlineoverride

◆ solution_params() [3/3]

template<template< class, class, class > class Solver, class R , class Q , class P >

void molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::solution_params ( R & parameters )

inlineoverride

◆ solve() [1/3]

template<template< class, class, class > class Solver, class R , class Q , class P >

bool molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::solve	(	const VecRef< R > &	parameters,
		const VecRef< R > &	actions,
		const Problem< R > &	problem,
		bool	generate_initial_guess = `false`
	)

inlineoverride

◆ solve() [2/3]

template<template< class, class, class > class Solver, class R , class Q , class P >

bool molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::solve	(	R &	parameters,
		R &	actions,
		const Problem< R > &	problem,
		bool	generate_initial_guess = `false`
	)

inlineoverride

◆ solve() [3/3]

template<template< class, class, class > class Solver, class R , class Q , class P >

bool molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::solve	(	std::vector< R > &	parameters,
		std::vector< R > &	actions,
		const Problem< R > &	problem,
		bool	generate_initial_guess = `false`
	)

inlineoverride

◆ solve_and_generate_working_set()

template<template< class, class, class > class Solver, class R , class Q , class P >

size_t molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::solve_and_generate_working_set	(	const VecRef< R > &	parameters,
		const VecRef< R > &	action
	)

inlineprotected

Solves the subspace problems and selects the working set of roots, returning their parameters and residual in parameters and action.

Parameters

parameters	container for storing parameters of the working set
action	container for storing the residual of the working set
apply_p	function that accumulates action from the P space projection of parameters

Returns: size of the working set

◆ statistics()

template<template< class, class, class > class Solver, class R , class Q , class P >

const Statistics & molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::statistics ( ) const

inlineoverride

◆ suggest_p()

template<template< class, class, class > class Solver, class R , class Q , class P >

std::vector< size_t > molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::suggest_p	(	const CVecRef< R > &	solution,
		const CVecRef< R > &	residual,
		size_t	max_number,
		double	threshold
	)

inlineoverride

◆ test_problem()

template<template< class, class, class > class Solver, class R , class Q , class P >

bool molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::test_problem	(	const Problem< R > &	problem,
		R &	v0,
		R &	v1,
		int	verbosity,
		double	threshold
	)		const

inlineoverride

◆ value()

template<template< class, class, class > class Solver, class R , class Q , class P >

scalar_type molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::value ( ) const

inlineoverride

◆ working_set()

template<template< class, class, class > class Solver, class R , class Q , class P >

const std::vector< int > & molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::working_set ( ) const

inlineoverride

Member Data Documentation

◆ m_apply_p

template<template< class, class, class > class Solver, class R , class Q , class P >

fapply_on_p_type molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::m_apply_p = {}

protected

function that evaluates effect of action on the P space projection

◆ m_convergence_threshold

template<template< class, class, class > class Solver, class R , class Q , class P >

double molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::m_convergence_threshold {1.0e-8}

protected

residual norms less than this mark a converged solution

◆ m_convergence_threshold_value

template<template< class, class, class > class Solver, class R , class Q , class P >

double molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::m_convergence_threshold_value

protected

Initial value:

{

std::numeric_limits<double>::max()}

value changes less than this mark a converged solution

◆ m_end_iteration_needed

template<template< class, class, class > class Solver, class R , class Q , class P >

bool molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::m_end_iteration_needed = true

protected

whether end_iteration should be called after any preconditioner

◆ m_errors

template<template< class, class, class > class Solver, class R , class Q , class P >

std::vector<double> molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::m_errors

protected

errors from the most recent solution

◆ m_handlers

template<template< class, class, class > class Solver, class R , class Q , class P >

std::shared_ptr<ArrayHandlers<R, Q, P> > molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::m_handlers

protected

Array handlers.

◆ m_logger

template<template< class, class, class > class Solver, class R , class Q , class P >

std::shared_ptr<Logger> molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::m_logger

protected

logger

◆ m_max_iter

template<template< class, class, class > class Solver, class R , class Q , class P >

int molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::m_max_iter = 100

protected

maximum number of iterations in solve()

◆ m_max_p

template<template< class, class, class > class Solver, class R , class Q , class P >

size_t molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::m_max_p = 0

protected

maximum size of P space

◆ m_normalise_solution

template<template< class, class, class > class Solver, class R , class Q , class P >

bool molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::m_normalise_solution = false

protected

whether to normalise the solutions

◆ m_nroots

template<template< class, class, class > class Solver, class R , class Q , class P >

size_t molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::m_nroots {0}

protected

number of roots the solver is searching for

◆ m_p_threshold

template<template< class, class, class > class Solver, class R , class Q , class P >

double molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::m_p_threshold = std::numeric_limits<double>::max()

protected

threshold for selecting P space

◆ m_stats

template<template< class, class, class > class Solver, class R , class Q , class P >

std::shared_ptr<Statistics> molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::m_stats

protected

accumulates statistics of operations performed by the solver

◆ m_subspace_solver

template<template< class, class, class > class Solver, class R , class Q , class P >

std::shared_ptr<subspace::ISubspaceSolver<R, Q, P> > molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::m_subspace_solver

protected

solves the subspace problem

◆ m_value_errors

template<template< class, class, class > class Solver, class R , class Q , class P >

std::vector<double> molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::m_value_errors

protected

value errors from the most recent solution

◆ m_verbosity

template<template< class, class, class > class Solver, class R , class Q , class P >

Verbosity molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::m_verbosity = Verbosity::Iteration

protected

how much output to print in solve()

◆ m_working_set

template<template< class, class, class > class Solver, class R , class Q , class P >

std::vector<int> molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::m_working_set

protected

indices of roots in the working set

◆ m_xspace

template<template< class, class, class > class Solver, class R , class Q , class P >

std::shared_ptr<subspace::IXSpace<R, Q, P> > molpro::linalg::itsolv::IterativeSolverTemplate< Solver, R, Q, P >::m_xspace

protected

manages the subspace and associated data

Detailed Description

Public Member Functions

Protected Member Functions

Protected Attributes

Constructor & Destructor Documentation

◆ IterativeSolverTemplate() [1/4]

◆ IterativeSolverTemplate() [2/4]

◆ IterativeSolverTemplate() [3/4]

◆ IterativeSolverTemplate() [4/4]

◆ ~IterativeSolverTemplate()

Member Function Documentation

◆ add_p()

◆ add_vector() [1/3]

◆ add_vector() [2/3]

◆ add_vector() [3/3]

◆ check_consistent_number_of_roots_and_solutions()

◆ clearP()

◆ construct_residual()

◆ convergence_threshold()

◆ convergence_threshold_value()

◆ dimensions()

◆ end_iteration_needed()

◆ errors()

◆ get_max_iter()

◆ get_max_p()

◆ get_options()

◆ get_p_threshold()

◆ get_verbosity()

◆ linearEigensystem()

◆ n_roots()

◆ operator=() [1/2]

◆ operator=() [2/2]

◆ profiler()

◆ report() [1/2]

◆ report() [2/2]

◆ set_convergence_threshold()

◆ set_convergence_threshold_value()

◆ set_max_iter()

◆ set_max_p()

◆ set_n_roots()

◆ set_options()

◆ set_p_threshold()

◆ set_profiler()

◆ set_value_errors()

◆ set_verbosity() [1/2]

◆ set_verbosity() [2/2]

◆ solution() [1/3]

◆ solution() [2/3]

◆ solution() [3/3]

◆ solution_params() [1/3]

◆ solution_params() [2/3]

◆ solution_params() [3/3]

◆ solve() [1/3]

◆ solve() [2/3]

◆ solve() [3/3]

◆ solve_and_generate_working_set()

◆ statistics()

◆ suggest_p()

◆ test_problem()

◆ value()

◆ working_set()

Member Data Documentation

◆ m_apply_p

◆ m_convergence_threshold

◆ m_convergence_threshold_value

◆ m_end_iteration_needed

◆ m_errors

◆ m_handlers

◆ m_logger

◆ m_max_iter

◆ m_max_p

◆ m_normalise_solution

◆ m_nroots

◆ m_p_threshold

◆ m_stats

◆ m_subspace_solver

◆ m_value_errors

◆ m_verbosity

◆ m_working_set

◆ m_xspace