quemb.molbe.ube.UBE.initialize

UBE.initialize(eri_, compute_hf)

Initialize the Bootstrap Embedding calculation.

Parameters:

• eri (ndarray) – Electron repulsion integrals.

• compute_hf (bool) – Whether to compute Hartree-Fock energy.

• restart (bool, optional) – Whether to restart from a previous calculation, by default False.