paddle_quantum.qchem.utils

The utilities.

paddle_quantum.qchem.utils.orb2spinorb(num_modes, single_ex_amps=None, double_ex_amps=None)

Transform molecular orbital integral into spin orbital integral, assume the quantum system is spin restricted.

Parameters:

• num_modes (int) – Number of molecular orbitals.

• single_ex_amps (ndarray | None) – One electron integral.

• double_ex_amps (ndarray | None) – Two electron integral.

Returns:

The molecular integral in spin orbital form.

Return type:

Tuple[ndarray]