GPSurrogateJob.cpp File Reference

#include "eon/GPSurrogateJob.h"
#include "eon/BaseStructures.h"
#include "eon/NEBSplineExtrema.h"
#include "eon/NudgedElasticBand.h"
#include "eon/NudgedElasticBandJob.h"
#include "eon/SurrogatePotential.h"
#include "eon/helpers/Create.hpp"
#include "eon/potentials/CatLearnPot/CatLearnPot.h"
#include "eon/EonLogger.h"
#include <sstream>
#include <stdexcept>

Go to the source code of this file.

Namespaces
namespace	eonc
	RAII resource manager for the ARTn C library with global synchronization.
namespace	eonc::helpers
namespace	eonc::helpers::surrogate
namespace	eonc::helpers::eigen

Functions
MatrixXd	eonc::helpers::surrogate::get_features (const std::vector< Matter > &matobjs)
MatrixXd	eonc::helpers::surrogate::get_features (const std::vector< std::shared_ptr< Matter > > &matobjs)
MatrixXd	eonc::helpers::surrogate::get_targets (std::vector< Matter > &matobjs, std::shared_ptr< Potential > true_pot)
MatrixXd	eonc::helpers::surrogate::get_targets (std::vector< std::shared_ptr< Matter > > &matobjs, std::shared_ptr< Potential > true_pot)
std::vector< Matter >	eonc::helpers::surrogate::getMidSlice (const std::vector< Matter > &matobjs)
Eigen::VectorXd	eonc::helpers::surrogate::make_target (Matter &m1, std::shared_ptr< Potential > true_pot)
std::pair< double, Eigen::VectorXd::Index >	eonc::helpers::surrogate::getMaxUncertainty (const std::vector< std::shared_ptr< Matter > > &matobjs)
std::pair< Eigen::VectorXd, Eigen::VectorXd >	eonc::helpers::surrogate::getNewDataPoint (const std::vector< std::shared_ptr< Matter > > &matobjs, std::shared_ptr< Potential > true_pot)
bool	eonc::helpers::surrogate::accuratePES (std::vector< std::shared_ptr< Matter > > &matobjs, std::shared_ptr< Potential > true_pot)
MatrixXd	eonc::helpers::eigen::vertCat (const MatrixXd &m1, const MatrixXd &m2)
void	eonc::helpers::eigen::addVectorRow (MatrixXd &data, const Eigen::VectorXd &newrow)