PathIntegral.h File Reference

#include "eon/Eigen.h"
#include "eon/Potential.h"
#include <cstdint>
#include <string>
#include <vector>

Go to the source code of this file.

Classes
struct	eonc::pathintegral::Options
struct	eonc::pathintegral::Sample
class	eonc::pathintegral::RingPolymer
	Ring-polymer NVT step. More...
struct	eonc::pathintegral::RingPolymer::ModeGle

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

Enumerations
enum class	eonc::pathintegral::Springs { eonc::pathintegral::Trotter , eonc::pathintegral::Eco }
	Trotter springs, or economised springs fitted to harmonic radii of gyration up to a maximum frequency (Zeng and Manolopoulos, arXiv:2607.06414). More...
enum class	eonc::pathintegral::Thermostat { eonc::pathintegral::Pile , eonc::pathintegral::Piglet }
	PILE-L, or a normal-mode GLE on the internal modes with a separate Langevin thermostat on the centroid. More...

Functions
void	eonc::pathintegral::requireTrotterSprings (const std::string &springs, const char *use)
	Economised springs and a normal-mode GLE are refused.
VectorXd	eonc::pathintegral::trotterEigenvalues (long nBeads)
	Dimensionless free-ring eigenvalues, mode 0 equal to 0.
VectorXd	eonc::pathintegral::ecoEigenvalues (long nBeads, double xmax)
MatrixXd	eonc::pathintegral::normalModeMatrix (long nBeads)
	Orthogonal bead-to-normal-mode matrix. Row k is mode k.