Molassembler  1.0.0
Molecule graph and conformer library
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Data Structures | Public Types | Public Member Functions | Data Fields
Scine::Molassembler::Temple::NewtonRaphson< FloatType > Struct Template Reference

A very basic newton-raphson minimizer. More...

#include <NewtonRaphson.h>

Data Structures

struct  OptimizationReturnType
 Type returned from an optimization. More...
 

Public Types

using MatrixType = Eigen::Matrix< FloatType, Eigen::Dynamic, Eigen::Dynamic >
 
using VectorType = Eigen::Matrix< FloatType, Eigen::Dynamic, 1 >
 

Public Member Functions

template<typename UpdateFunction , typename Checker >
OptimizationReturnType minimize (Eigen::Ref< VectorType > parameters, UpdateFunction &&function, Checker &&check)
 

Data Fields

FloatType svdThreshold = 1.0e-12
 The SVD threshold for the decomposition of the Hessian.
 
FloatType trustRadius = 0.5
 The maximum RMS of a taken step.
 

Detailed Description

template<typename FloatType = double>
struct Scine::Molassembler::Temple::NewtonRaphson< FloatType >

A very basic newton-raphson minimizer.

No hessian adjustments, no line searches, no trust region safeties, etc. If this minimizes or just approaches saddle points or maxima is uncertain.

Template Parameters
FloatTypeFloating point type of the objective function
The documentation for this struct was generated from the following file: