File Bfgs.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
Bfgs
: public Scine::Utils::Optimizer - #include <Bfgs.h>
An implementation of the BFGS optimization algorithm.
The implementation includes an optional GDIIS.
Public Functions
-
Bfgs
() Default constructor.
-
template<class
UpdateFunction
>
intoptimize
(Eigen::VectorXd ¶meters, UpdateFunction &&function, GradientBasedCheck &check) The main routine of the optimizer that carries out the actual optimization.
- Return
int Returns the number of optimization cycles carried out until the conclusion of the optimization function.
- Template Parameters
UpdateFunction
: A lambda function with a void return value, and the arguments:const Eigen::VectorXd& parameters
double& value
Eigen::VectorXd& gradients
- Parameters
parameters
: The parameters to be optimized.function
: The function to be evaluated in order to get values and gradients for a given set of parameters.check
: The ConvergenceCheck to be used in order to determine when the optimization is finished or should stop for other reasons.
-
virtual void
addSettingsDescriptors
(UniversalSettings::DescriptorCollection &collection) const Adds all relevant options to the given UniversalSettings::DescriptorCollection thus expanding it to include the BFGS’s options.
- Parameters
collection
: The DescriptorCollection to which new fields shall be added.
Public Members
-
bool
useTrustRadius
= false Enable the use of a trust radius for all steps.
-
double
trustRadius
= 0.1 The maximum size (RMS) of a taken step.
-
bool
useGdiis
= true Switch to enable the use of a GDIIS possibly accelerating convergence.
-
int
gdiisMaxStore
= 5 The maximum number of old steps used in the GDIIS.
-
Eigen::MatrixXd
invH
The inverse Hessian.
-
std::unique_ptr<std::function<void(Eigen::MatrixXd&)>>
projection
= nullptr A possible Hessian projection.
-
-
class
-
namespace