3.7.12. horton.meanfield.response – Evaluation of response functions

horton.meanfield.response.compute_noninteracting_response(*args, **kwargs)

Compute the non-interacting response matrix for a given orbital expansion


An instance of DenseExpansion.
A list of one-body operators.

Optional arguments:

A work array with shape (len(operators), nfn, nfn), where nfn is the number of occupied and virtual orbitals.

Returns: a symmetric matrix where each element corresponds to a pair of operators. Note that this function is only reliable when no degenerate orbitals are present at the fermi level. For example, in case of fractional occupations in DFT, this method does not give the correct non-interacting response matrix.