quemb.kbe.pfrag.Frags.__init__

Frags.__init__(*, AO_in_frag, ifrag, AO_per_edge, ref_frag_idx_per_edge, relAO_per_edge, relAO_in_ref_per_edge, weight_and_relAO_per_center, relAO_per_origin, eri_file, unitcell_nkpt, unitcell)

Constructor function for Frags class.

Parameters:

• AO_in_frag (Sequence[NewType(GlobalAOIdx, NewType(AOIdx, NewType(OrbitalIdx, integer)))]) – list of AOs in the fragment (i.e. pbe.AO_per_frag[i] or FragPart.AO_per_frag[i]) Read more detailed description in quemb.kbe.fragment.FragPart.

• ifrag (int) – fragment index (\(\in [0, \text{pbe.n\_frag} - 1]\))

• AO_per_edge (Sequence[Sequence[NewType(GlobalAOIdx, NewType(AOIdx, NewType(OrbitalIdx, integer)))]]) – list of lists of edge site AOs for each atom in the fragment. Read more detailed description in quemb.kbe.fragment.FragPart.

• ref_frag_idx_per_edge (Sequence[NewType(FragmentIdx, integer)]) – list of fragment indices where edge site AOs are center site. Read more detailed description in quemb.kbe.fragment.FragPart.

• rel_AO_per_edge – list of lists of indices for edge site AOs within the fragment, Read more detailed description in quemb.kbe.fragment.FragPart.

• relAO_in_ref_per_edge (Sequence[Sequence[NewType(RelAOIdxInRef, NewType(AOIdx, NewType(OrbitalIdx, integer)))]]) – list of lists of indices within the fragment specified in center that points to the edge site AOs. Read more detailed description in quemb.kbe.fragment.FragPart.

• relAO_per_origin (Sequence[NewType(RelAOIdx, NewType(AOIdx, NewType(OrbitalIdx, integer)))]) – indices of the origin in the fragment, by default None

• weight_and_relAO_per_center (tuple[float, Sequence[NewType(RelAOIdx, NewType(AOIdx, NewType(OrbitalIdx, integer)))]]) – weight used for energy contributions, by default None

• eri_file (str | PathLike) – two-electron integrals stored as h5py file, by default ‘eri_file.h5’

• unitcell_nkpt (int)

• unitcell (int)