eonc::piqtst::ScanOptions Struct Reference

#include <PIQTST.h>

Public Attributes
std::vector< double >	planes
	Plane positions in amu^0.5 Angstrom, ascending.
long	equilibration {500}
long	production {2000}
long	blocks {10}
	Equal blocks of the production run for the standard error.
pathintegral::Options	ring
	Beads, temperature, units (kB in eV / K, hbar in eV time units), time step and thermostat of the ring.
std::function< VectorXd(double)>	seed
	Cartesian centroid to start the ring at on the plane at s.

Detailed Description

Definition at line 52 of file PIQTST.h.

Member Data Documentation

blocks

long eonc::piqtst::ScanOptions::blocks {10}

Equal blocks of the production run for the standard error.

Definition at line 59 of file PIQTST.h.

{10};

equilibration

long eonc::piqtst::ScanOptions::equilibration {500}

Definition at line 56 of file PIQTST.h.

{500};

planes

std::vector<double> eonc::piqtst::ScanOptions::planes

Plane positions in amu^0.5 Angstrom, ascending.

The last plane is the dividing surface s*.

Definition at line 55 of file PIQTST.h.

production

long eonc::piqtst::ScanOptions::production {2000}

Definition at line 57 of file PIQTST.h.

{2000};

ring

pathintegral::Options eonc::piqtst::ScanOptions::ring

Beads, temperature, units (kB in eV / K, hbar in eV time units), time step and thermostat of the ring.

Definition at line 62 of file PIQTST.h.

seed

std::function<VectorXd(double)> eonc::piqtst::ScanOptions::seed

Cartesian centroid to start the ring at on the plane at s.

Empty starts on the line reference + s M^(-1/2) n.

Definition at line 65 of file PIQTST.h.

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

• /home/runner/work/eOn/eOn/include/eon/PIQTST.h