PIQTST.cpp File Reference

#include "eon/PIQTST.h"
#include <algorithm>
#include <cmath>
#include <limits>
#include <numbers>
#include <stdexcept>
#include <string>

Go to the source code of this file.

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

Functions
void	eonc::piqtst::integrate (std::vector< Plane > &planes)
	Trapezoid integral of the mean forces, F(s_0) = 0, with errors from independent planes.
std::vector< Plane >	eonc::piqtst::scan (Potential &pot, const Coordinate &coordinate, const ScanOptions &options)
	Samples one ring per plane and integrates the mean force.
Rate	eonc::piqtst::rate (const std::vector< Plane > &planes, double beta)
	k = (1/2) sqrt(2 / (pi beta)) exp(-beta F(s*)) / int_{s_0}^{s*} exp(-beta F(s)) ds, the mass-weighted coordinate carrying unit mass, beta in 1 / eV.
Recrossing	eonc::piqtst::recrossing (Potential &pot, const Coordinate &coordinate, const RecrossingOptions &options)
	Bennett-Chandler transmission at s*: parents sampled with the centroid held on the plane, children with Maxwell-Boltzmann ring momenta at beta / P and the plane released, propagated by RPMD.