PIQTST.h File Reference

#include "eon/Eigen.h"
#include "eon/ParametersOptions.h"
#include "eon/PathIntegral.h"
#include "eon/Potential.h"
#include <functional>
#include <string>
#include <utility>
#include <vector>

Go to the source code of this file.

Classes
struct	eonc::piqtst::Coordinate
	The coordinate s = n . More...
struct	eonc::piqtst::ScanOptions
struct	eonc::piqtst::Plane
struct	eonc::piqtst::Rate
struct	eonc::piqtst::RecrossingOptions
struct	eonc::piqtst::Recrossing

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

Functions
std::vector< Plane >	eonc::piqtst::scan (Potential &pot, const Coordinate &coordinate, const ScanOptions &options)
	Samples one ring per plane and integrates the mean force.
void	eonc::piqtst::integrate (std::vector< Plane > &planes)
	Trapezoid integral of the mean forces, F(s_0) = 0, with errors from independent planes.
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.
void	eonc::piqtst::validateOptions (const instanton_options_t &o)
	Throws std::invalid_argument on an inconsistent [Instanton] pi_* key.
std::vector< std::string >	eonc::piqtst::runAfterInstanton (const Parameters &params, Potential &pot, const Matter &reactant, const Matter &saddle, const MatrixXd &hSaddle, const std::vector< VectorXd > &pathQ, const std::vector< double > &temperatures, std::vector< std::pair< std::string, double > > &extras)
	[Instanton] mode rate with pi_planes > 0: the planes and rate at each temperature, and with pi_recrossing_parents > 0 the transmission factor on the top plane and k_RPMD = kappa k_PI-QTST.