File GradientBasedCheck.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.
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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.
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namespace
Utils -
class
GradientBasedCheck: public Scine::Utils::ConvergenceCheck - #include <GradientBasedCheck.h>
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
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GradientBasedCheck() Default constructor.
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virtual
~GradientBasedCheck() Default destructor.
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virtual bool
checkConvergence(const Eigen::VectorXd ¶meter, double value, const Eigen::VectorXd &gradient) Checks for convergence.
- Return
true If converged.
false If not converged.
- Parameters
parameter: The current parameters.value: The current valuegradient: The current gradient.
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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
currentIteration: The number of the current iteration.
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virtual void
addSettingsDescriptors(UniversalSettings::DescriptorCollection &collection) const See Scine::Utils::ConvergenceCheck::addSettingsDescriptors()
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virtual void
applySettings(const Settings &s)
Public Members
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double
stepMaxCoeff= 1.0e-4 The threshold for the maximum absolute element of the last step taken.
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double
stepRMS= 5.0e-4 The threshold for the root mean square of the last step taken.
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double
gradMaxCoeff= 5.0e-5 The threshold for the maximum absolute element of the gradient.
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double
gradRMS= 1.0e-5 The threshold for the root mean square of the gradient.
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double
deltaValue= 1.0e-7 The threshold for the change in the functional value.
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unsigned int
maxIter= 100 The maximum number of iterations.
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unsigned int
requirement= 3 The number of criteria that have to converge besides the value criterion.
Public Static Attributes
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constexpr const char *
gconvStepMaxCoeffKey= "convergence_step_max_coefficient"¶
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constexpr const char *
gconvStepRMSKey= "convergence_step_rms"¶
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constexpr const char *
gconvGradMaxCoeffKey= "convergence_gradient_max_coefficient"¶
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constexpr const char *
gconvGradRMSKey= "convergence_gradient_rms"¶
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constexpr const char *
gconvDeltaValueKey= "convergence_delta_value"¶
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constexpr const char *
gconvMaxIterKey= "convergence_max_iterations"¶
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constexpr const char *
gconvRequirementKey= "convergence_requirement"¶
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class
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namespace