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PulayParams Struct Reference

Parameters to control Pulay mixing. More...

#include <PulayParams.h>

Inheritance diagram for PulayParams:
SCFparams

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: