File IRCOptimizer.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
class IRCOptimizerBase
#include <IRCOptimizer.h>

The base class for all IRC optimizers.

The main purpose of this base class is to hide the template parameter(s) of the derived class(es).

Subclassed by Scine::Utils::IRCOptimizer< OptimizerType >

Public Functions

IRCOptimizerBase()

Default constructor.

virtual ~IRCOptimizerBase()

Virtual default destructor.

virtual int optimize(AtomCollection &atoms, const Eigen::VectorXd &mode, bool forward = true) = 0

The main functionality of the IRC optimizer.

This function wraps the optimize functions of the underlying optimizer.

Return

int The final number of optimization cycles carried out.

Parameters

virtual void setSettings(const Settings &settings) = 0

Function to apply the given settings to underlying classes.

Parameters

  • settings: The new settings.

virtual Settings getSettings() const = 0

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) = 0

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() = 0

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

double initialStepSize = 0.01

The size of the initial step along the chosen mode.

bool transformCoordinates = true

Switch to transform the coordinates from Cartesian into an internal space.

The optimization will be carried out in the internal coordinate space possibly accellerating convergence.

Public Static Attributes

constexpr const char *ircInitialStepSizeKey = "irc_initial_step_size"
constexpr const char *ircTransfromCoordinatesKey = "irc_transfrom_coordinates"
template<class OptimizerType, class ConvergenceCheckType>
class IRCOptimizerSettings : public Scine::Utils::Settings
#include <IRCOptimizer.h>

Settings for an IRCOptimizer.

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

Template Parameters

Public Functions

IRCOptimizerSettings(const IRCOptimizerBase &ircBase, const OptimizerType &optimizer, const ConvergenceCheckType &check)

Construct a new IRCOptimizerSettings object.

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

Parameters

  • ircBase: The IRC optimizer.

  • optimizer: The optimizer.

  • check: The convergence check criteria.

template<class OptimizerType>
class IRCOptimizer : public Scine::Utils::IRCOptimizerBase
#include <IRCOptimizer.h>

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.

Private Members

Core::Calculator &_calculator