File AFIROptimizerSettings.hΒΆ

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 ConvergenceCheckType>
class AFIROptimizerSettings : public Scine::Utils::Settings
#include <AFIROptimizerSettings.h>

Settings for an AFIROptimizer.

Uses template arguments in order to automatically include the settings of underlying objects into the given settings.

Template Parameters

Public Functions

AFIROptimizerSettings(const AFIROptimizerBase &afirBase, const OptimizerType &optimizer, const ConvergenceCheckType &check)

Construct a new AFIROptimizerSettings object.

Sets the default values of the settings to the current values set in the objects given to the constructor.

Parameters

  • afirBase: The AFIR optimizer.

  • optimizer: The optimizer.

  • check: The convergence check criteria.