File AFIROptimizer.h

Copyright

This code is licensed under the 3-clause BSD license.

Copyright ETH Zurich, Laboratory for Physical Chemistry, Reiher Group.

See LICENSE.txt for details.

namespace Scine

This header file contains functions that allow for common notation for common things that can be done at a different degree of derivatives.

This header contains alias definitions defining which classes to use for the different degrees of derivatives.

namespace Utils
template<class OptimizerType>
class AFIROptimizer : public Scine::Utils::AFIROptimizerBase
#include <AFIROptimizer.h>

A version of the GeometryOptimizer that optimizes the underlying structure while applying an additional artificial force for the induction of reactions.

For more details about AFIR see the base class Utils::AFIROptimizerBase .

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

AFIROptimizer(Core::Calculator &calculator)

Construct a new AFIROptimizer object.

Parameters

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

virtual int optimize(AtomCollection &atoms)

See AFIROptimizerBase::optimize().

Return

int The final number of optimization cycles carried out.

Parameters

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.

Private Members

Core::Calculator &_calculator