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:

Public Member Functions