JDFTx  1.7.0
ShapeFunctionSCCS Namespace Reference

Shape function for SCCS models [1]. More...

Functions

void compute (const ScalarField &n, ScalarField &shape, double rhoMin, double rhoMax, double epsBulk)
 Compute the shape function (0 to 1) given the cavity-determining electron density.
 
void propagateGradient (const ScalarField &n, const ScalarField &E_shape, ScalarField &E_n, double rhoMin, double rhoMax, double epsBulk)
 Propagate gradient w.r.t shape function to that w.r.t cavity-determining electron density (accumulate to E_n)
 

Detailed Description

Shape function for SCCS models [1].