JDFTx  1.7.0
ChargedDefect Struct Reference

Charged defect correction calculator. More...

#include <Dump_internal.h>


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< Centercenter
 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: