GPSurrogateJob.h File Reference

#include "HelperFunctions.h"
#include "Job.h"
#include "Parameters.h"
#include "PyGuard.h"
#include <format>
#include <pybind11/eigen.h>
#include "NudgedElasticBand.h"

Go to the source code of this file.

Classes
class	eonc::GPSurrogateJob
class	GPSurrogateJob

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