JDFTx  1.7.0
SCFparams Struct Reference

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.

◆ MixedVariable

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:
• electronic/SCFparams.h