NEBSpringForce.h File Reference

#include "Eigen.h"
#include "Matter.h"
#include "Parameters.h"
#include "SafeMath.h"
#include <variant>
#include <vector>

Go to the source code of this file.

Classes
struct	eonc::neb::SpringResult
	Result of spring force computation for a single image. More...
struct	eonc::neb::UniformSpring
	Uniform spring constant for all images. More...
struct	eonc::neb::WeightedSpring
	Energy-weighted spring constants (variable per segment). More...
struct	eonc::neb::OnsagerMachlupSpring
	Onsager-Machlup action-based springs (Mandelli & Parrinello 2021). More...

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

Typedefs
using	eonc::neb::SpringStrategy

Functions
SpringStrategy	eonc::neb::buildSpringStrategy (const Parameters &params, const std::vector< std::shared_ptr< Matter > > &path, long numImages, int atoms, double maxEnergy, double E_ref)
	Build the appropriate spring strategy from parameters and current path state.