overlap_matrices

get_sample_overlap_matrix(basis_info: BasisInfo, sample: OFData, spin: int | None = None) → tensor[source]

Constructs the overlap matrix for the given sample.

Parameters:

  • basis_info – The basis_info for the given sample.

  • sample – The sample for which the overlap matrix is constructed.

  • spin – The spin of the molecule. Defaults to None.

Returns:

The overlap matrix for the given sample.

Return type:

overlap_matrix