QMolecule.twoe_to_spin

static QMolecule.twoe_to_spin(mohijkl, mohijkl_bb=None, mohijkl_ba=None, threshold=1e-12)[source]

Convert two-body MO integrals to spin orbital basis

Takes two body integrals in molecular orbital basis and returns integrals in spin orbitals ready for use as coefficients to two body terms in 2nd quantized Hamiltonian.

Parameters

  • mohijkl (numpy.ndarray) – Two body orbitals in molecular basis (AlphaAlpha)

  • mohijkl_bb (numpy.ndarray) – Two body orbitals in molecular basis (BetaBeta)

  • mohijkl_ba (numpy.ndarray) – Two body orbitals in molecular basis (BetaAlpha)

  • threshold (float) – Threshold value for assignments

Returns

Two body integrals in spin orbitals

Return type

numpy.ndarray