Function getC

dscribe/ext/soapGeneral.cpp:1699–1724

    return summed;
}
void getC(double* C, double* ws, double* rw2, double * gns, double* summed, double rCut, int lMax, int rsize, int gnsize, int nCenters, int nNeighbours, double eta, double* weights)
{
    // Initialize to zero
    memset(C, 0.0, 2*(lMax+1)*(lMax+1)*gnsize*sizeof(double));

    for (int n = 0; n < gnsize; n++) {
        // For atoms at the center we add a precalculated constant value
        // because the numerical integration cannot handle them
        if (nCenters > 0) {
            double weight = weights[nNeighbours];
            for (int iCenter = 0; iCenter < nCenters; ++iCenter) {
                for (int rw = 0; rw < rsize; rw++) {
                    C[2*(lMax+1)*(lMax+1)*n] += weight * 0.5*0.564189583547756*rw2[rw]*ws[rw]*gns[rsize*n + rw]*exp(-eta*rw2[rw]);
                }
            }
        }
        for (int l = 0; l < lMax+1; l++) {
            for (int m = 0; m < l+1; m++) {
                for (int rw = 0; rw < rsize; rw++) {
                    C[2*(lMax+1)*(lMax+1)*n + l*2*(lMax+1) + 2*m    ] += rw2[rw]*ws[rw]*gns[rsize*n + rw]*summed[2*(lMax+1)*l*rsize + 2*m*rsize + 2*rw    ]; // Re
                    C[2*(lMax+1)*(lMax+1)*n + l*2*(lMax+1) + 2*m + 1] += rw2[rw]*ws[rw]*gns[rsize*n + rw]*summed[2*(lMax+1)*l*rsize + 2*m*rsize + 2*rw + 1]; //Im
                }
            }
        }
    }
}

void accumC(double* Cs, double* C, int lMax, int nMax, int typeI, int i, int nCoeffs)
{