#include <PIQTST.h>

Public Attributes
long	reactant {0}
	Index of the plane with the lowest F, the reactant.
double	barrier {0.0}
	F(s*) - F(reactant), eV, and its error.
double	barrierError {0.0}
double	logRate {0.0}
	ln k with k in inverse eOn time units (sqrt(amu Angstrom^2 / eV)), and its standard error.
double	logRateError {0.0}
double	firstPlaneHeight {0.0}
	beta (F(s_0) - F(reactant)): the reactant integral is cut at s_0, so a small value means the first plane is too close to the well.

Detailed Description

Definition at line 96 of file PIQTST.h.

Member Data Documentation

double eonc::piqtst::Rate::barrier {0.0}

F(s*) - F(reactant), eV, and its error.

Definition at line 100 of file PIQTST.h.

100{0.0};

double eonc::piqtst::Rate::barrierError {0.0}

Definition at line 101 of file PIQTST.h.

101{0.0};

double eonc::piqtst::Rate::firstPlaneHeight {0.0}

beta (F(s_0) - F(reactant)): the reactant integral is cut at s_0, so a small value means the first plane is too close to the well.

Definition at line 108 of file PIQTST.h.

108{0.0};

double eonc::piqtst::Rate::logRate {0.0}

ln k with k in inverse eOn time units (sqrt(amu Angstrom^2 / eV)), and its standard error.

Definition at line 104 of file PIQTST.h.

104{0.0};

double eonc::piqtst::Rate::logRateError {0.0}

Definition at line 105 of file PIQTST.h.

105{0.0};

long eonc::piqtst::Rate::reactant {0}

Index of the plane with the lowest F, the reactant.

Definition at line 98 of file PIQTST.h.

98{0};

The documentation for this struct was generated from the following file: