EnergyMinimizer::Option Struct Reference

Option names. More...

#include <energyMinimizer.h>

List of all members.

Static Public Attributes
const char *	MAXIMAL_NUMBER_OF_ITERATIONS
	Max number of iterations.
const char *	ENERGY_OUTPUT_FREQUENCY
	Energy output frequency.
const char *	SNAPSHOT_FREQUENCY
	Trajectory ouput frequency.
const char *	NUMBER_OF_ITERATION
	Number of iteration.
const char *	ENERGY_DIFFERENCE_BOUND
	Energy difference bound.
const char *	MAX_SAME_ENERGY
	The number of iterations without any change in energy.
const char *	MAX_GRADIENT
	The maximum RMS gradient allowed for convergence.
const char *	MAXIMUM_DISPLACEMENT
	Max shift of an atom per iteration.

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Detailed Description

Option names.

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Member Data Documentation

const char* EnergyMinimizer::Option::MAX_GRADIENT [static]

The maximum RMS gradient allowed for convergence. If the current rms gradient is below this one, we are converged.

const char* EnergyMinimizer::Option::MAX_SAME_ENERGY [static]

The number of iterations without any change in energy. This is used to detect convergence.