quemb.molbe.pfrag

Functions

schmidt_decomposition(mo_coeff, nocc, AO_in_frag)	Perform Schmidt decomposition on the molecular orbital coefficients.
union_of_frag_MOs_and_index(Fobjs, S[, epsilon])	Get the union of all fragment MOs as one Matrix and the respective indices for each fragment to refer to the global fragment MO matrix.

Classes

Frags(AO_in_frag, ifrag, AO_per_edge, ...[, ...])

Class for handling fragments in bootstrap embedding.