quemb.molbe.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='eri_file.h5', unrestricted=False)¶
Constructor function for
Fragsclass.- Parameters:
AO_in_frag (
Sequence[NewType(GlobalAOIdx,NewType(AOIdx,NewType(OrbitalIdx,integer)))]) – list of AOs in the fragment (i.e.BE.AO_per_frag[i]orFragPart.AO_per_frag[i])ifrag (
int) – fragment index (∈ [0, BE.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 inquemb.molbe.autofrag.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 inquemb.molbe.autofrag.FragPart.relAO_per_edge (
Sequence[Sequence[NewType(RelAOIdx,NewType(AOIdx,NewType(OrbitalIdx,integer)))]]) – list of lists of indices for edge site AOs within the fragment. Read more detailed description inquemb.molbe.autofrag.FragPart.relAO_in_ref_per_edge (
Sequence[Sequence[NewType(RelAOIdxInRef,NewType(AOIdx,NewType(OrbitalIdx,integer)))]]) – list of lists of indices within the fragment specified incenterthat points to the edge site AOs. Read more detailed description inquemb.molbe.autofrag.FragPart.weight_and_relAO_per_center (
tuple[float,Sequence[NewType(RelAOIdx,NewType(AOIdx,NewType(OrbitalIdx,integer)))]]) – weight used for energy contributions and the indices. Read more detailed description inquemb.molbe.autofrag.FragPart.relAO_per_origin (
Sequence[NewType(RelAOIdx,NewType(AOIdx,NewType(OrbitalIdx,integer)))]) – indices of the origin site atoms in the fragment Read more detailed description inquemb.molbe.autofrag.FragPart.eri_file (
str|PathLike) – two-electron integrals stored as h5py file, by default ‘eri_file.h5’unrestricted (
bool) – unrestricted calculation, by default False