Inheritance diagram for Morse_problem:

Collaboration diagram for Morse_problem:

Public Member Functions
	Morse_problem (Interpolate::point p0, Interpolate::point p1)

value_t	residual (const R &parameters, R &residual) const override
	Calculate the residual vector. Used by non-linear solvers (NonLinearEquations, Optimize) only. More...

Public Member Functions inherited from molpro::linalg::itsolv::Problem< R, P >
	Problem ()=default

virtual	~Problem ()=default

virtual value_t	residual (const R &parameters, R &residual) const
	Calculate the residual vector. Used by non-linear solvers (NonLinearEquations, Optimize) only. More...

virtual void	action (const CVecRef< R > &parameters, const VecRef< R > &action) const
	Calculate the action of the kernel matrix on a set of parameters. Used by linear solvers, but not by the non-linear solvers (NonLinearEquations, Optimize). More...

virtual bool	diagonals (container_t &d) const
	Optionally provide the diagonal elements of the underlying kernel. If implemented and returning true, the provided diagonals will be used by IterativeSolver for preconditioning (and therefore the precondition() function does not need to be implemented), and, in the case of linear problems, for selection of the P space. Otherwise, preconditioning will be done with precondition(), and any P space has to be provided manually. More...

virtual void	precondition (const VecRef< R > &residual, const std::vector< value_t > &shift) const
	Apply preconditioning to a residual vector in order to predict a step towards the solution. More...

virtual void	precondition (const VecRef< R > &residual, const std::vector< value_t > &shift, const R &diagonals) const
	Apply preconditioning to a residual vector in order to predict a step towards the solution. More...

virtual bool	RHS (R &RHS, unsigned int instance) const
	Return the inhomogeneous part of a linear equation system. More...

virtual std::vector< double >	pp_action_matrix (const std::vector< P > &pparams) const
	Calculate the kernel matrix in the P space. More...

virtual void	p_action (const std::vector< std::vector< value_t > > &p_coefficients, const CVecRef< P > &pparams, const VecRef< container_t > &actions) const
	Calculate the action of the kernel matrix on a set of vectors in the P space. More...

virtual bool	test_parameters (unsigned int instance, R &parameters) const
	Provide values of R vectors for testing the problem class. For use in a non-linear solver, the first vector (instance=0) should be a reference point, and the remainder (instance>0) should be close to it, such that meaningful numerical differentation can be done to test the residual function. More...

Additional Inherited Members
Public Types inherited from molpro::linalg::itsolv::Problem< R, P >
using	container_t = R

using	value_t = typename R::value_type

Constructor & Destructor Documentation

◆ Morse_problem()

Morse_problem::Morse_problem	(	Interpolate::point	p0,
		Interpolate::point	p1
	)

inline

Member Function Documentation

◆ residual()

value_t Morse_problem::residual	(	const R &	parameters,
		R &	residual
	)		const

inlineoverridevirtual

Calculate the residual vector. Used by non-linear solvers (NonLinearEquations, Optimize) only.

Parameters

parameters	The trial solution for which the residual is to be calculated
residual	The residual vector

Returns: In the case where the residual is an exact differential, the corresponding function value. Used by Optimize but not NonLinearEquations.

Reimplemented from molpro::linalg::itsolv::Problem< R, P >.

Public Member Functions

Additional Inherited Members

Constructor & Destructor Documentation

◆ Morse_problem()

Member Function Documentation

◆ residual()