pytc.tc_helper.get_hcore¶

pytc.tc_helper.get_hcore(mf, mo_coeff=None)[source]¶

Get core Hamiltonian in MO basis.

Parameters:

mf – PySCF mean-field object
mo_coeff – Molecular orbital coefficients. If None, use mf.mo_coeff

Returns:

Core Hamiltonian matrix

Return type:

numpy.ndarray