JDFTx  1.7.0
ShapeFunctionCANDLE Namespace Reference

Shape function in CANDLE [32]. More...


void compute (const ScalarField &n, const ScalarFieldTilde &phi, ScalarField &shape, double nc, double sigma, double pCavity)
 Compute shape function that includes charge asymmetry from cavity-determining electron density and vacuum electric potential.
void propagateGradient (const ScalarField &n, const ScalarFieldTilde &phi, const ScalarField &E_shape, ScalarField &E_n, ScalarFieldTilde &E_phi, double &E_pCavity, double nc, double sigma, double pCavity, matrix3<> *E_RRT=0)
 Propagate gradients w.r.t shape function to n, phi and pCavity (accumulate to E_n, E_phi, E_pCavity)

Detailed Description

Shape function in CANDLE [32].