Charged defect correction calculator. More...

#include <Dump_internal.h>

Classes
struct	Center
	Model charge decsription (one for each defect in unit cell) More...

Public Member Functions
void	dump (const Everything &e, ScalarField d_tot) const

Public Attributes
std::vector< Center >	center
	list of defect positions in unit cell

CoulombParams::Geometry	geometry
	geometry of Coulomb interaction used for correction (could differ from main calculation)

int	iDir
	slab trunctaion direction

string	dtotFname
	electrostatic potential from reference neutral calculation

double	bulkEps
	bulk dielectric constant (Bulk mode only)

string	slabEpsFname
	slab dielectric profile (Slab mode only)

double	rMin
	Minimum distance from defect used for calculating alignment.

double	rSigma
	Turn-on width of region used for calculating alignment.

Detailed Description

Charged defect correction calculator.

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

Classes