quemb.molbe.mbe.BE.initialize

BE.initialize(eri_, compute_hf, restart=False)

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.

Return type:

None