diff --git a/src/ves/LinearBasisSetExpansion.cpp b/src/ves/LinearBasisSetExpansion.cpp index bacb894906c0ecb21d75974da8fa791acd1fe133..f4f5cf422d15659635c634b74ab39bc7a3a1f59e 100644 --- a/src/ves/LinearBasisSetExpansion.cpp +++ b/src/ves/LinearBasisSetExpansion.cpp @@ -577,7 +577,7 @@ void LinearBasisSetExpansion::calculateTargetDistAveragesFromGrid(const Grid* ta for(Grid::index_t l=rank; l<targetdist_grid_pntr->getSize(); l+=stride) { std::vector<double> args_values = targetdist_grid_pntr->getPoint(l); std::vector<double> basisset_values(ncoeffs_); - // parallelization done over the grid -> should NOT use parallel in getBasisSetValues!! + // parallelization done over the grid -> should NOT use parallel in getBasisSetValues!! getBasisSetValues(args_values,basisset_values,false); double weight = integration_weights[l]*targetdist_grid_pntr->getValue(l); for(unsigned int i=0; i<ncoeffs_; i++) {