quemb.molbe.eri_sparse_DF.calculate_abs_overlap

quemb.molbe.eri_sparse_DF.calculate_abs_overlap(mol, grid_level=2)

Calculates the overlap matrix \(S_ij = \int |phi_i(r)| |phi_j(r)| dr\) using numerical integration on a DFT grid.

Parameters:

mol (Mole)

Return type:

ndarray[tuple[int, ...], dtype[float64]]