Parameters controlling SCF iteration. More...

#include <SCFparams.h>

Inheritance diagram for SCFparams:

Public Types
enum	MixedVariable { MV_Density, MV_Potential }

Public Attributes
int	nEigSteps
	number of steps of the eigenvalue solver per iteration (use elecMinParams.nIterations if 0)

double	eigDiffThreshold
	convergence threshold on the RMS change of eigenvalues

string	historyFilename
	Read SCF history in order to resume a previous run.

enum SCFparams::MixedVariable	mixedVariable
	Whether we are mixing the density or the potential.

double	qKerker
	Wavevector controlling Kerker preconditioning.

double	qKappa
	wavevector controlling long-range damping (if negative, auto-set to zero or fluid Debye wave-vector as appropriate)

bool	verbose
	Whether the inner eigensolver will print progress.

double	mixFractionMag
	Mixing fraction for magnetization density / potential.

Public Attributes inherited from PulayParams
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 controlling SCF iteration.

Member Enumeration Documentation

Enumerator
MV_Density	Mix electron density (n) and kinetic energy density (tau)
MV_Potential	Mix the local electronic potential (Vscloc) and the kinetic energy potential (Vtau)

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