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.

Member Enumeration Documentation

◆ MixedVariable


Mix electron density (n) and kinetic energy density (tau)


Mix the local electronic potential (Vscloc) and the kinetic energy potential (Vtau)

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