JDFTx  1.7.0
DumpSelfInteractionCorrection Class Reference

Output self-interaction correction for the KS eigenvalues. More...

#include <Dump_internal.h>

Public Member Functions

 DumpSelfInteractionCorrection (const Everything &e)
 
double operator() (std::vector< diagMatrix > *correctedEigenvalues)
 Evaluates the self interaction energy and (optionally) returns the corrected band eigenvalues.
 
void dump (const char *filenamePattern)
 

Public Attributes

bool needsTau
 The kinetic energy density is needed for meta-gga functionals.
 

Detailed Description

Output self-interaction correction for the KS eigenvalues.


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