Function soapGTO

dscribe/ext/soapGTO.cpp:2433–2755

=================================================================================================================================================================

}
//=================================================================================================================================================================
void soapGTO(
    py::array_t<double> derivatives,
    py::array_t<double> descriptor,
    py::array_t<double> cdevX,
    py::array_t<double> cdevY,
    py::array_t<double> cdevZ,
    py::array_t<double> positions,
    py::array_t<double> centers,
    py::array_t<int> center_indices,
    py::array_t<double> alphasArr,
    py::array_t<double> betasArr,
    py::array_t<int> atomicNumbersArr,
    py::array_t<int> orderedSpeciesArr,
    py::array_t<double> speciesWeightsArr,
    const double rCut,
    const double cutoffPadding,
    const int nMax,
    const int lMax,
    const double eta,
    py::dict weighting,
    string average,
    string compression,
    py::array_t<int> indices,
    const bool attach,
    const bool return_descriptor,
    const bool return_derivatives,
    CellList cell_list_atoms
) {
  const int totalAN = atomicNumbersArr.shape(0);
  const int nCenters = centers.shape(0);
  auto derivatives_mu = derivatives.mutable_unchecked<4>();
  auto atomicNumbers = atomicNumbersArr.unchecked<1>();
  auto species = orderedSpeciesArr.unchecked<1>();
  auto speciesWeights = speciesWeightsArr.unchecked<1>();

  int nSpecies = orderedSpeciesArr.shape(0);
  auto indices_u = indices.unchecked<1>();
  double *alphas = (double*)alphasArr.request().ptr;
  double *betas = (double*)betasArr.request().ptr;
  double oOeta = 1.0/eta;
  double oOeta3O2 = sqrt(oOeta*oOeta*oOeta);
  double nMax2 = nMax*nMax;
  auto centers_u = centers.unchecked<2>(); 
  auto center_indices_u = center_indices.unchecked<1>(); 
  auto positions_u = positions.unchecked<2>(); 
  int nFeatures = 0;
  bool crossover = true;
  if ( compression == "mu1nu1" ){
    nFeatures = nSpecies*(lMax+1)*(nMax*nMax);
  } else if ( compression == "mu2" ){
      nSpecies = 1;
      nFeatures = nMax * (nMax+1) * (lMax+1) / 2;
  } else if ( compression == "crossover" ){
    nFeatures = nSpecies*(lMax+1)*((nMax+1)*nMax)/2;
    crossover = false;
  } else{
    nFeatures = (nSpecies*nMax)*(nSpecies*nMax+1)/2*(lMax+1);
  }