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