NEBSplineExtrema.h File Reference

#include "ConFileIO.h"
#include "Eigen.h"
#include "EigenmodeStrategy.h"
#include "EonLogger.h"
#include "Matter.h"
#include <filesystem>
#include <memory>
#include <optional>
#include <readcon-core.hpp>
#include <string>
#include <vector>

Go to the source code of this file.

Classes
struct	eonc::neb::ExtremaResult

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

Functions
ExtremaResult	eonc::neb::findSplineExtrema (const std::vector< std::shared_ptr< Matter > > &path, const std::vector< std::shared_ptr< AtomMatrix > > &tangent, long numImages)
	Find extrema along the MEP using cubic spline interpolation.
void	eonc::neb::printImageData (const std::vector< std::shared_ptr< Matter > > &path, const std::vector< std::shared_ptr< AtomMatrix > > &tangent, const std::vector< std::shared_ptr< EigenmodeStrategy > > &eigenmode_solvers, long numImages, bool estimateEigenvalues, bool writeToFile, size_t idx, eonc::log::Scoped log)
	Print NEB image data to log and optionally to file.
std::vector< readcon::ConFrame >	eonc::neb::pathToConFrames (const std::vector< std::shared_ptr< Matter > > &path, const std::vector< std::shared_ptr< AtomMatrix > > &tangent, const std::vector< std::shared_ptr< EigenmodeStrategy > > &eigenmode_solvers, long numImages, bool estimateEigenvalues, std::optional< size_t > bandIndex=std::nullopt)
	Build stamped ConFrames for a NEB band (same metadata as writePathCon).
eonc::io::IoStatus	eonc::neb::writePathCon (const std::vector< std::shared_ptr< Matter > > &path, const std::vector< std::shared_ptr< AtomMatrix > > &tangent, const std::vector< std::shared_ptr< EigenmodeStrategy > > &eigenmode_solvers, long numImages, bool estimateEigenvalues, std::string filename, std::optional< size_t > bandIndex=std::nullopt)
	Write a NEB band as a multi-frame .con via readcon ConFrameBuilder::clone().