quemb.molbe.ube.UBE.__init__

UBE.__init__(mf, fobj, scratch_dir=None, eri_file='eri_file.h5', lo_method='lowdin', pop_method=None, compute_hf=True)

Initialize Unrestricted BE Object (ube🍠)

Note

Currently only supports embedding Hamiltonian construction for molecular systems In conjunction with molbe.misc.ube2fcidump, embedding Hamiltonians can be written for external use. See unrestricted branch for a work-in-progress full implmentation

Parameters:

  • mf (UHF) – pyscf meanfield UHF object

  • fobj (FragPart) – object that contains fragment information

  • eri_file (str | PathLike) – h5py file with ERIs

  • lo_method (str | PathLike) – Method for orbital localization. Supports ‘lowdin’, ‘boys’, and ‘wannier’, by default “lowdin”

  • pop_method (str | None) – Method for calculating orbital population, by default ‘meta-lowdin’ See pyscf.lo for more details and options