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DumpSelfInteractionCorrection Class Reference

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

#include <Dump_internal.h>

Public Member Functions

 DumpSelfInteractionCorrection (const Everything &everything)
 
double operator() (std::vector< diagMatrix > *correctedEigenvalues)
 Evaluates the self interaction energy and (optionally) returns the corrected band eigenvalues.
 
double coulombExciton (int q1, int n1, int q2, int n2)
 Approximates the coulomb excitonic contribution between two states.
 
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: