#include <Tunneling.h>

Public Attributes
std::vector< VectorXd >	beads
	N beads, q_N = q_0 implied.
std::vector< double >	energies
	V at every bead, eV.
double	beta = 0.0
	1 / (kB T), 1 / eV
double	betaN = 0.0
	beta / N
double	temperature = 0.0
	K.
double	crossover = 0.0
	T_c, K.
double	ringPotential = 0.0
	U_N, eV.
double	bN = 0.0
	sum_j \|q_{j+1} - q_j\|^2, amu Angstrom^2
double	negativeEigenvalue = 0.0
	of the ring Hessian, 1 / time^2
double	zeroEigenvalue = 0.0
	the eigenvalue left out
long	negativeModes = 0
	eigenvalues below the zero mode
long	iterations = 0
bool	converged = false
double	logRateTimesZr = 0.0
	ln(k Z_r), k in 1 / time
double	logZr = 0.0
	ln Z_r
double	logRate = 0.0
	ln k, k in 1 / time
double	rate = 0.0
	k in 1 / s
double	effectiveBarrier = 0.0
	-kB T ln(2 pi hbar beta k): the barrier an Eyring rate would need, eV.
double	classicalRate = 0.0
	Classical harmonic transition-state theory at the same T, 1 / s, when the saddle Hessian was given; its logarithm (k in 1 / time) does not underflow.
double	classicalLogRate = 0.0

Detailed Description

Definition at line 316 of file Tunneling.h.

Member Data Documentation

◆ beads

std::vector<VectorXd> eonc::tunneling::RateInstanton::beads

N beads, q_N = q_0 implied.

Definition at line 317 of file Tunneling.h.

◆ beta

double eonc::tunneling::RateInstanton::beta = 0.0

1 / (kB T), 1 / eV

Definition at line 319 of file Tunneling.h.

◆ betaN

double eonc::tunneling::RateInstanton::betaN = 0.0

beta / N

Definition at line 320 of file Tunneling.h.

◆ bN

double eonc::tunneling::RateInstanton::bN = 0.0

sum_j |q_{j+1} - q_j|^2, amu Angstrom^2

Definition at line 324 of file Tunneling.h.

◆ classicalLogRate

double eonc::tunneling::RateInstanton::classicalLogRate = 0.0

Definition at line 340 of file Tunneling.h.

◆ classicalRate

double eonc::tunneling::RateInstanton::classicalRate = 0.0

Classical harmonic transition-state theory at the same T, 1 / s, when the saddle Hessian was given; its logarithm (k in 1 / time) does not underflow.

Definition at line 339 of file Tunneling.h.

◆ converged

bool eonc::tunneling::RateInstanton::converged = false

Definition at line 329 of file Tunneling.h.

◆ crossover

double eonc::tunneling::RateInstanton::crossover = 0.0

T_c, K.

Definition at line 322 of file Tunneling.h.

◆ effectiveBarrier

double eonc::tunneling::RateInstanton::effectiveBarrier = 0.0

-kB T ln(2 pi hbar beta k): the barrier an Eyring rate would need, eV.

Definition at line 335 of file Tunneling.h.

◆ energies

std::vector<double> eonc::tunneling::RateInstanton::energies

V at every bead, eV.

Definition at line 318 of file Tunneling.h.

◆ iterations

long eonc::tunneling::RateInstanton::iterations = 0

Definition at line 328 of file Tunneling.h.

◆ logRate

double eonc::tunneling::RateInstanton::logRate = 0.0

ln k, k in 1 / time

Definition at line 332 of file Tunneling.h.

◆ logRateTimesZr

double eonc::tunneling::RateInstanton::logRateTimesZr = 0.0

ln(k Z_r), k in 1 / time

Definition at line 330 of file Tunneling.h.

◆ logZr

double eonc::tunneling::RateInstanton::logZr = 0.0

ln Z_r

Definition at line 331 of file Tunneling.h.

◆ negativeEigenvalue

double eonc::tunneling::RateInstanton::negativeEigenvalue = 0.0

of the ring Hessian, 1 / time^2

Definition at line 325 of file Tunneling.h.

◆ negativeModes

long eonc::tunneling::RateInstanton::negativeModes = 0

eigenvalues below the zero mode

Definition at line 327 of file Tunneling.h.

◆ rate

double eonc::tunneling::RateInstanton::rate = 0.0

k in 1 / s

Definition at line 333 of file Tunneling.h.

◆ ringPotential

double eonc::tunneling::RateInstanton::ringPotential = 0.0

U_N, eV.

Definition at line 323 of file Tunneling.h.

◆ temperature

double eonc::tunneling::RateInstanton::temperature = 0.0

K.

Definition at line 321 of file Tunneling.h.

◆ zeroEigenvalue

double eonc::tunneling::RateInstanton::zeroEigenvalue = 0.0

the eigenvalue left out

Definition at line 326 of file Tunneling.h.

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

/home/runner/work/eOn/eOn/include/eon/Tunneling.h

Public Attributes