pytc.tc_helper.get_eri¶

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

Get two-body integrals in MO basis.

Parameters:

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

Returns:

Two-body integrals (chemists’ notation)

Return type:

numpy.ndarray