JDFTx  1.7.0
ShapeFunction Namespace Reference

Original shape function from [24], [15] and [12]. More...

Functions

void compute (const ScalarField &n, ScalarField &shape, double nc, double sigma)
 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 nc, double sigma)
 Propagate gradient w.r.t shape function to that w.r.t cavity-determining electron density (accumulate to E_n)
 

Detailed Description

Original shape function from [24], [15] and [12].