quemb.kbe.fragment.FragPart¶

class quemb.kbe.fragment.FragPart(unitcell, mol, frag_type, fsites, edge_sites, center, ebe_weight, edge_idx, center_idx, centerf_idx, n_BE, natom, frozen_core, self_match, allcen, iao_valence_basis, kpt)¶

Attributes

unitcell: int¶

mol: Cell¶

frag_type: str¶

fsites: list¶

edge_sites: list¶

center: list¶

ebe_weight: list¶

edge_idx: list¶

center_idx: list¶

centerf_idx: list¶

n_BE: int¶

natom: int¶

frozen_core: bool¶

self_match: bool¶

allcen: bool¶

iao_valence_basis: str¶

kpt: list[int] | tuple[int, int, int]¶

Nfrag: int¶

ncore: int | None¶

no_core_idx: list[int] | None¶

core_list: list[int] | None¶

Methods

__init__(unitcell, mol, frag_type, fsites, ...)

Method generated by attrs for class FragPart.