FireParameters Struct Reference

#include <energyoptimizer.h>

Public Attributes
double	dt0 = 0.05
double	dtMax = 0.5
double	alphaStart = 0.25
double	fAlpha = 0.99
double	fInc = 1.1
double	fDec = 0.5
int	nDelay = 5
double	maxMove = 0.05
double	mass = 1.0

Detailed Description

Defaults tuned for kJ/(mol*Angstrom) forces with unit mass per d.o.f. (Avogadro convention). The Guénolé 2020 paper assumes atomistic-MD units (eV/Angstrom, amu masses) and uses larger dt0 / maxMove.

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

• energyoptimizer.h