c170ee46b0494058c9d4dd2e07f21a4be7a0ba74,dscribe/descriptors/acsf.py,ACSF,create_single,#ACSF#Any#Any#,153

Before Change

        output = self.acsf_wrapper.create(
            system.get_positions(),
            system.get_atomic_numbers(),
            dmat.toarray(),
            neighbours,
            indices,
        )

After Change

        // Calculate the sparse distance matrix using the radial cutoff to
        // reduce computational complexity from O(n^2) to O(n log(n))
        n_atoms = len(system)
        dmat = system.get_distance_matrix_within_radius(self.rcut, "coo_matrix")
        neighbours = dscribe.utils.geometry.get_adjacency_list(dmat, return_values=False)
        dmat_dense = np.full((n_atoms, n_atoms), sys.float_info.max)  // The non-neighbor values are treated as "infinitely far".
        dmat_dense[dmat.col, dmat.row] = dmat.data

        // Calculate ACSF with C++
        output = self.acsf_wrapper.create(

Instances