NEBZoom.cpp File Reference

#include "eon/NEBZoom.h"
#include "eon/NEBInitialPaths.hpp"
#include <algorithm>
#include <cmath>
#include <span>
#include <utility>

Go to the source code of this file.

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

Functions
Window	eonc::neb::zoom::selectWindow (const std::vector< double > &energy, std::size_t climbingImage, const neb_options_t::zoom_options_t &cfg)
	Auto: contiguous images around the climbing image whose energy is above E_ref + alpha * barrier.
bool	eonc::neb::zoom::redistributePath (std::vector< std::shared_ptr< Matter > > &path, Window window, neb_options_t::zoom_options_t::Interpolation how)
	Place every band image on the window by equal arc length.