Molassembler  3.0.0
Molecule graph and conformer library
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Scine::Molassembler::Temple::Optimization Namespace Reference

Functionality common to multiple optimizers. More...

Data Structures

struct  FloatUpdateBuffer
 
struct  EigenUpdateBuffer
 
struct  NegateFunction
 

Functions

template<typename VectorType , typename UpdateFunction >
auto negateFunction (UpdateFunction &&fn)
 
template<typename Function , typename FloatType >
auto numericalGradient (Function &&function, const Eigen::Matrix< FloatType, Eigen::Dynamic, 1 > &parameters)
 
template<typename Function , typename FloatType >
auto numericalHessian (Function &&function, const Eigen::Matrix< FloatType, Eigen::Dynamic, 1 > &parameters)
 

Detailed Description

Functionality common to multiple optimizers.