quemb.molbe.mbe.initialize_pot

quemb.molbe.mbe.initialize_pot(n_frag, relAO_per_edge)

Initialize the potential array for bootstrap embedding.

This function initializes a potential array for a given number of fragments (n_frag) and their corresponding edge indices (relAO_per_edge). The potential array is initialized with zeros for each pair of edge site indices within each fragment, followed by an additional zero for the global chemical potential.

Parameters:

• n_frag (int) – Number of fragments.

• relAO_per_edge (list of list of list of int) – List of edge indices for each fragment. Each element is a list of lists, where each sublist contains the indices of edge sites for a particular fragment.

Returns:

Initialized potential array with zeros.

Return type:

list of float