quemb.molbe.mbe.BE.initialize¶
- BE.initialize(eri_, *, restart, int_transform, initialize_fragment_idx)¶
Initialize the Bootstrap Embedding calculation.
- Parameters:
eri (ndarray) – Electron repulsion integrals.
restart (bool, optional) – Whether to restart from a previous calculation, by default False.
int_transfrom – Which integral transformation to perform.
initialize_fragment_idx (
list[int]) – Perform ERI transformations for the fragments with these indices.
- Return type: