deeperwin.orbitals.get_envelope_exponents_from_atomic_orbitals

deeperwin.orbitals.get_envelope_exponents_from_atomic_orbitals(physical_config: deeperwin.configuration.PhysicalConfig, basis_set='6-31G', pad_full_det=False)[source]

Calculate an initial guess for the envelope parameters using a baseline calculation.

Envelopes have the form coeff_I exp(-alpha_I * r).

Returns: Tuple of len 2; for each spin has shape [n_ions x n_orb] alpha_values: Tuple of len 2; for each spin has shape [n_ions x n_orb]
Return type: coeff_values