Parameters to control Pulay mixing. More...

#include <PulayParams.h>

Inheritance diagram for PulayParams:

Public Attributes
FILE *	fpLog
	Stream to log iterations to.

const char *	linePrefix
	prefix for each output line of Pulay (default "Pulay: ")

const char *	energyLabel
	Label for the minimized quantity (default "E")

const char *	energyFormat
	printf format for the minimized quantity (default "%22.15le")

int	nIterations
	maximum iterations (single point calculation if 0)

double	energyDiffThreshold
	convergence threshold for energy difference between successive iterations

double	residualThreshold
	convergence threshold on the residual

int	history
	Number of past residuals and vectors that are cached and used for mixing.

double	mixFraction
	Mixing fraction for total density / potential.

double	qMetric
	Wavevector controlling the metric for overlaps.

Detailed Description

Parameters to control Pulay mixing.

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

Public Attributes