Interface for a specific iterative solver, it can add special member functions or variables. More...

#include <IterativeSolver.h>

Inheritance diagram for molpro::linalg::itsolv::LinearEigensystem< R, Q, P >:

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Collaboration diagram for molpro::linalg::itsolv::LinearEigensystem< R, Q, P >:

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Detailed Description

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

Interface for a specific iterative solver, it can add special member functions or variables.

Public Member Functions
virtual std::vector< scalar_type >	eigenvalues () const =0
	The calculated eigenvalues of the subspace matrix. More...

virtual void	set_hermiticity (bool hermitian)=0
	Sets hermiticity of kernel. More...

virtual bool	get_hermiticity () const =0
	Gets hermiticity of kernel, if true than it is hermitian, otherwise it is not. More...

Public Member Functions inherited from molpro::linalg::itsolv::IterativeSolver< R, Q, P >
virtual	~IterativeSolver ()=default

	IterativeSolver ()=default

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

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

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

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

virtual bool	solve (const VecRef< R > &parameters, const VecRef< R > &actions, const Problem< R > &problem, bool generate_initial_guess=false)=0
	Simplified one-call solver. More...

virtual bool	solve (R &parameters, R &actions, const Problem< R > &problem, bool generate_initial_guess=false)=0

virtual bool	solve (std::vector< R > &parameters, std::vector< R > &actions, const Problem< R > &problem, bool generate_initial_guess=false)=0

virtual int	add_vector (const VecRef< R > &parameters, const VecRef< R > &actions)=0
	Take, typically, a current solution and residual, and add it to the solution space. More...

virtual int	add_vector (std::vector< R > &parameters, std::vector< R > &action)=0

virtual int	add_vector (R &parameters, R &action, value_type value=0)=0

virtual size_t	add_p (const CVecRef< P > &pparams, const array::Span< value_type > &pp_action_matrix, const VecRef< R > &parameters, const VecRef< R > &action, fapply_on_p_type apply_p)=0
	Add P-space vectors to the expansion set for linear methods. More...

virtual void	clearP ()=0

virtual void	solution (const std::vector< int > &roots, const VecRef< R > &parameters, const VecRef< R > &residual)=0
	Construct solution and residual for a given set of roots. More...

virtual void	solution_params (const std::vector< int > &roots, const VecRef< R > &parameters)=0
	Constructs parameters of selected roots. More...

virtual size_t	end_iteration (const VecRef< R > &parameters, const VecRef< R > &residual)=0
	Behaviour depends on the solver. More...

virtual bool	end_iteration_needed ()=0
	signal whether end_iteration should be called More...

virtual std::vector< size_t >	suggest_p (const CVecRef< R > &solution, const CVecRef< R > &residual, size_t max_number, double threshold)=0
	Get the solver's suggestion of which degrees of freedom would be best to add to the P-space. More...

virtual void	solution (const std::vector< int > &roots, std::vector< R > &parameters, std::vector< R > &residual)=0

virtual void	solution (R &parameters, R &residual)=0

virtual void	solution_params (const std::vector< int > &roots, std::vector< R > &parameters)=0

virtual void	solution_params (R &parameters)=0

virtual size_t	end_iteration (std::vector< R > &parameters, std::vector< R > &action)=0

virtual size_t	end_iteration (R &parameters, R &action)=0

virtual const std::vector< int > &	working_set () const =0
	Working set of roots that are not yet converged. More...

virtual std::vector< scalar_type >	working_set_eigenvalues () const

virtual size_t	n_roots () const =0

virtual void	set_n_roots (size_t nroots)=0

virtual const std::vector< scalar_type > &	errors () const =0

virtual const Statistics &	statistics () const =0

virtual void	report (std::ostream &cout, bool endl=true) const =0
	Writes a report to cout output stream. More...

virtual void	report () const =0
	Writes a report to std::cout. More...

virtual void	set_convergence_threshold (double thresh)=0
	Sets the convergence threshold. More...

virtual double	convergence_threshold () const =0
	Reports the convergence threshold. More...

virtual void	set_convergence_threshold_value (double thresh)=0
	Sets the value convergence threshold. More...

virtual double	convergence_threshold_value () const =0
	Reports the value convergence threshold. More...

virtual void	set_verbosity (Verbosity v)=0

virtual void	set_verbosity (int v)=0

virtual Verbosity	get_verbosity () const =0

virtual void	set_max_iter (int n)=0

virtual int	get_max_iter () const =0

virtual void	set_max_p (int n)=0

virtual int	get_max_p () const =0

virtual void	set_p_threshold (double thresh)=0

virtual double	get_p_threshold () const =0

virtual const subspace::Dimensions &	dimensions () const =0

virtual void	set_options (const Options &options)=0

virtual std::shared_ptr< Options >	get_options () const =0

virtual scalar_type	value () const =0
	Report the function value for the current optimum solution. More...

virtual bool	nonlinear () const =0
	Report whether the class is a non-linear solver. More...

virtual void	set_profiler (molpro::profiler::Profiler &profiler)=0
	Attach a profiler in order to collect performance data. More...

virtual const std::shared_ptr< molpro::profiler::Profiler > &	profiler () const =0

virtual bool	test_problem (const Problem< R > &problem, R &v0, R &v1, int verbosity=0, double threshold=1e-5) const =0
	Test a supplied problem class. More...

Additional Inherited Members
Public Types inherited from molpro::linalg::itsolv::IterativeSolver< R, Q, P >
using	value_type = typename R::value_type
	The underlying type of elements of vectors. More...

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

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

using	VectorP = std::vector< value_type >

using	fapply_on_p_type = std::function< void(const std::vector< VectorP > &, const CVecRef< P > &, const VecRef< R > &)>

Member Function Documentation

◆ eigenvalues()

template<class R , class Q , class P >

virtual std::vector< scalar_type > molpro::linalg::itsolv::LinearEigensystem< R, Q, P >::eigenvalues ( ) const

pure virtual

The calculated eigenvalues of the subspace matrix.

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

◆ get_hermiticity()

template<class R , class Q , class P >

virtual bool molpro::linalg::itsolv::LinearEigensystem< R, Q, P >::get_hermiticity ( ) const

pure virtual

Gets hermiticity of kernel, if true than it is hermitian, otherwise it is not.

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

◆ set_hermiticity()

template<class R , class Q , class P >

virtual void molpro::linalg::itsolv::LinearEigensystem< R, Q, P >::set_hermiticity ( bool hermitian )

pure virtual

Sets hermiticity of kernel.

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

Detailed Description

Public Member Functions

Additional Inherited Members

Member Function Documentation

◆ eigenvalues()

◆ get_hermiticity()

◆ set_hermiticity()