Solves non-linear equations using DIIS. More...

#include <SubspaceSolverDIIS.h>

Inheritance diagram for molpro::linalg::itsolv::subspace::SubspaceSolverDIIS< RT, QT, PT >:

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Collaboration diagram for molpro::linalg::itsolv::subspace::SubspaceSolverDIIS< RT, QT, PT >:

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Detailed Description

template<class RT, class QT, class PT>
class molpro::linalg::itsolv::subspace::SubspaceSolverDIIS< RT, QT, PT >

Solves non-linear equations using DIIS.

Public Types
using	value_type = typename ISubspaceSolver< RT, QT, PT >::value_type

using	value_type_abs = typename ISubspaceSolver< RT, QT, PT >::value_type_abs

using	R = typename ISubspaceSolver< RT, QT, PT >::R

using	Q = typename ISubspaceSolver< RT, QT, PT >::Q

using	P = typename ISubspaceSolver< RT, QT, PT >::P

Public Types inherited from molpro::linalg::itsolv::subspace::ISubspaceSolver< RT, QT, PT >
using	R = RT

using	Q = QT

using	P = PT

using	value_type = typename array::ArrayHandler< R, R >::value_type

using	value_type_abs = typename array::ArrayHandler< R, R >::value_type_abs

Public Member Functions
	SubspaceSolverDIIS (std::shared_ptr< Logger > logger, const bool &converged)

void	solve (IXSpace< R, Q, P > &xspace, const size_t nroots_max) override
	Solve the subspace problem.

void	set_error (int root, value_type_abs error) override
	Set error value for solution root

void	set_error (const std::vector< int > &roots, const std::vector< value_type_abs > &errors) override
	Update errors for a group of roots.

const Matrix< value_type > &	solutions () const override
	Access solutions from the last solve() call.

const std::vector< value_type > &	eigenvalues () const override
	Access eigenvalues from the last solve() call.

const std::vector< value_type_abs > &	errors () const override
	Access errors corresponding to each solution.

size_t	size () const override
	Number of solutions.

void	set_logger (std::shared_ptr< Logger > logger) override

Public Member Functions inherited from molpro::linalg::itsolv::subspace::ISubspaceSolver< RT, QT, PT >
virtual	~ISubspaceSolver ()=default

Public Attributes
value_type_abs	m_svd_solver_threshold = precision_scaled<value_type_abs>(1e-14)
	threshold to select null space during SVD in eigenproblem, rescaled from double to the working precision

Protected Attributes
Matrix< value_type >	m_solutions
	solution matrix with row vectors

std::vector< value_type_abs >	m_errors
	errors in subspace solutions

std::shared_ptr< Logger >	m_logger {}

Member Typedef Documentation

◆ P

template<class RT , class QT , class PT >

using molpro::linalg::itsolv::subspace::SubspaceSolverDIIS< RT, QT, PT >::P = typename ISubspaceSolver<RT, QT, PT>::P

◆ Q

template<class RT , class QT , class PT >

using molpro::linalg::itsolv::subspace::SubspaceSolverDIIS< RT, QT, PT >::Q = typename ISubspaceSolver<RT, QT, PT>::Q

◆ R

template<class RT , class QT , class PT >

using molpro::linalg::itsolv::subspace::SubspaceSolverDIIS< RT, QT, PT >::R = typename ISubspaceSolver<RT, QT, PT>::R

◆ value_type

template<class RT , class QT , class PT >

using molpro::linalg::itsolv::subspace::SubspaceSolverDIIS< RT, QT, PT >::value_type = typename ISubspaceSolver<RT, QT, PT>::value_type

◆ value_type_abs

template<class RT , class QT , class PT >

using molpro::linalg::itsolv::subspace::SubspaceSolverDIIS< RT, QT, PT >::value_type_abs = typename ISubspaceSolver<RT, QT, PT>::value_type_abs

Constructor & Destructor Documentation

◆ SubspaceSolverDIIS()

template<class RT , class QT , class PT >

molpro::linalg::itsolv::subspace::SubspaceSolverDIIS< RT, QT, PT >::SubspaceSolverDIIS	(	std::shared_ptr< Logger >	logger,
		const bool &	converged
	)

inlineexplicit

Member Function Documentation

◆ eigenvalues()

template<class RT , class QT , class PT >

const std::vector< value_type > & molpro::linalg::itsolv::subspace::SubspaceSolverDIIS< RT, QT, PT >::eigenvalues ( ) const

inlineoverridevirtual

Access eigenvalues from the last solve() call.

Implements molpro::linalg::itsolv::subspace::ISubspaceSolver< RT, QT, PT >.

◆ errors()

template<class RT , class QT , class PT >

const std::vector< value_type_abs > & molpro::linalg::itsolv::subspace::SubspaceSolverDIIS< RT, QT, PT >::errors ( ) const

inlineoverridevirtual

Access errors corresponding to each solution.

Implements molpro::linalg::itsolv::subspace::ISubspaceSolver< RT, QT, PT >.

◆ set_error() [1/2]

template<class RT , class QT , class PT >

void molpro::linalg::itsolv::subspace::SubspaceSolverDIIS< RT, QT, PT >::set_error	(	const std::vector< int > &	roots,
		const std::vector< value_type_abs > &	errors
	)

inlineoverridevirtual

Update errors for a group of roots.

Parameters

roots	group of roots
errors	errors corresponding to each root

Implements molpro::linalg::itsolv::subspace::ISubspaceSolver< RT, QT, PT >.

◆ set_error() [2/2]

template<class RT , class QT , class PT >

void molpro::linalg::itsolv::subspace::SubspaceSolverDIIS< RT, QT, PT >::set_error	(	int	root,
		value_type_abs	error
	)

inlineoverridevirtual

Set error value for solution root

Implements molpro::linalg::itsolv::subspace::ISubspaceSolver< RT, QT, PT >.

◆ set_logger()

template<class RT , class QT , class PT >

void molpro::linalg::itsolv::subspace::SubspaceSolverDIIS< RT, QT, PT >::set_logger ( std::shared_ptr< Logger > logger )

inlineoverridevirtual

Implements molpro::linalg::itsolv::subspace::ISubspaceSolver< RT, QT, PT >.

◆ size()

template<class RT , class QT , class PT >

size_t molpro::linalg::itsolv::subspace::SubspaceSolverDIIS< RT, QT, PT >::size ( ) const

inlineoverridevirtual

Number of solutions.

Implements molpro::linalg::itsolv::subspace::ISubspaceSolver< RT, QT, PT >.

◆ solutions()

template<class RT , class QT , class PT >

const Matrix< value_type > & molpro::linalg::itsolv::subspace::SubspaceSolverDIIS< RT, QT, PT >::solutions ( ) const

inlineoverridevirtual

Access solutions from the last solve() call.

Implements molpro::linalg::itsolv::subspace::ISubspaceSolver< RT, QT, PT >.

◆ solve()

template<class RT , class QT , class PT >

void molpro::linalg::itsolv::subspace::SubspaceSolverDIIS< RT, QT, PT >::solve	(	IXSpace< R, Q, P > &	xspace,
		const size_t	nroots_max
	)

inlineoverridevirtual

Solve the subspace problem.

Parameters

xspace	definition of the subspace
nroots_max	maximum number of roots to calculate

Implements molpro::linalg::itsolv::subspace::ISubspaceSolver< RT, QT, PT >.

Member Data Documentation

◆ m_errors

template<class RT , class QT , class PT >

std::vector<value_type_abs> molpro::linalg::itsolv::subspace::SubspaceSolverDIIS< RT, QT, PT >::m_errors

protected

errors in subspace solutions

◆ m_logger

template<class RT , class QT , class PT >

std::shared_ptr<Logger> molpro::linalg::itsolv::subspace::SubspaceSolverDIIS< RT, QT, PT >::m_logger {}

protected

◆ m_solutions

template<class RT , class QT , class PT >

Matrix<value_type> molpro::linalg::itsolv::subspace::SubspaceSolverDIIS< RT, QT, PT >::m_solutions

protected

solution matrix with row vectors

◆ m_svd_solver_threshold

template<class RT , class QT , class PT >

value_type_abs molpro::linalg::itsolv::subspace::SubspaceSolverDIIS< RT, QT, PT >::m_svd_solver_threshold = precision_scaled<value_type_abs>(1e-14)

threshold to select null space during SVD in eigenproblem, rescaled from double to the working precision

Detailed Description

Public Types

Public Member Functions

Public Attributes

Protected Attributes

Member Typedef Documentation

◆ P

◆ Q

◆ R

◆ value_type

◆ value_type_abs

Constructor & Destructor Documentation

◆ SubspaceSolverDIIS()

Member Function Documentation

◆ eigenvalues()

◆ errors()

◆ set_error() [1/2]

◆ set_error() [2/2]

◆ set_logger()

◆ size()

◆ solutions()

◆ solve()

Member Data Documentation

◆ m_errors

◆ m_logger

◆ m_solutions

◆ m_svd_solver_threshold