Class Scine::Utils::GradientBasedCheck¶

class GradientBasedCheck : public Scine::Utils::ConvergenceCheck ¶

A convergence check based on parameter, value and gradient information.

Checks the RMS of the gradient and step, the maximum coefficient of the gradient and step and also the change in value.

For convergence the value and a set number of the other four criteria need to converge.

Public Functions

virtual bool checkConvergence(const Eigen::VectorXd &parameter, double value, const Eigen::VectorXd &gradient)¶

Checks for convergence.

Return

true If converged.

false If not converged.

Parameters

bool checkMaxIterations(unsigned int currentIteration)¶

Checks if the curret iteration is within the maximum of allowed iterations.

Return

true If the current iteration is smaller than the maximum allowed number of iterations.

false If the current iteration is equal to or greater than the maximum allowed number of iterations.

Parameters

virtual void addSettingsDescriptors(UniversalSettings::DescriptorCollection &collection) const¶: See Scine::Utils::ConvergenceCheck::addSettingsDescriptors()

virtual void applySettings(const Settings &s)¶: See Scine::Utils::ConvergenceCheck::applySettings()

Public Members

double stepMaxCoeff = 1.0e-4¶: The threshold for the maximum absolute element of the last step taken.

double stepRMS = 5.0e-4¶: The threshold for the root mean square of the last step taken.

double gradMaxCoeff = 5.0e-5¶: The threshold for the maximum absolute element of the gradient.

double gradRMS = 1.0e-5¶: The threshold for the root mean square of the gradient.

double deltaValue = 1.0e-7¶: The threshold for the change in the functional value.

unsigned int requirement = 3¶: The number of criteria that have to converge besides the value criterion.