quemb.molbe.misc.be2fcidump

quemb.molbe.misc.be2fcidump(be_obj, fcidump_prefix, basis)

Construct FCIDUMP file for each fragment in a given BE object Assumes molecular, restricted BE calculation

Parameters:

• be_obj (BE) – BE object

• fcidump_prefix (str or Path) – Prefix for path & filename to the output fcidump files Each file is named [fcidump_prefix]f0, [fcidump_prefix]f1, …

• basis (str) – ‘embedding’ to get the integrals in the embedding basis ‘fragment_mo’ to get the integrals in the fragment MO basis