Class Scine::Utils::IRCOptimizer

template<class OptimizerType>
class IRCOptimizer : public Scine::Utils::IRCOptimizerBase

A version of the GeometryOptimizer that optimizes along an internal reaction coordinate (IRC).

This optimizer mass-weights the actual gradient in order to optimize in the mass-weighted coordinate system.

Template Parameters

  • OptimizerType: Expects any of the Optimizer classes. Note that some special optimizers may not yet be supported or may need additional specialization.

Public Functions

IRCOptimizer(Core::Calculator &calculator)

Construct a new IRCOptimizer object.

Parameters

  • calculator: The calculator to be used for the single point/gradient calculations.

virtual int optimize(AtomCollection &atoms, const Eigen::VectorXd &mode, bool forward = true)

See IRCOptimizerBase::optimize().

Return

int The final number of optimization cycles carried out.

Parameters

  • atoms: The AtomCollection (Geometry) to be optimized.

  • mode: The mode to follow in the IRC.

  • forward: A boolean signaling to follow the mode forwards (true, current positions + mode) or backwards (false, current positions - mode)

virtual void setSettings(const Settings &settings)

Function to apply the given settings to underlying classes.

Parameters

  • settings: The new settings.

virtual Settings getSettings() const

Get the public settings as a Utils::Settings object.

Return

Settings A settings object with the current settings.

virtual void addObserver(std::function<void(const int&, const double&, const Eigen::VectorXd&)> function)

Add an observer function that will be triggered in each iteration.

Parameters

  • function: A function to be executed in every loop of the optimization. The function will have access to the current cycle count the current value and to a const reference of the current parameters.

virtual void clearObservers()

Clear all existing observer functions.

For optimization problems with very fast evaluations of the underlying function the removal of all observers can increase performance as the observers are given as std::functions and can not be added via templates.

Public Members

OptimizerType optimizer

The underlying optimizer, public in order to change it’s settings.

GradientBasedCheck check

The underlying convergence check, public in order to change it’s settings.