quemb.molbe.eri_sparse_DF.grid_S_abs

quemb.molbe.eri_sparse_DF.grid_S_abs(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)

• grid_level (int) – Directly passed on to pyscf grid generation.

Return type:

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