exatomic.nbo.inputs module

exnbo Input Generator and Parser

class exatomic.nbo.inputs.InpMeta(name, bases, clsdict)[source]

Bases: TypedMeta

atom: alias of Atom

basis_set_order: alias of BasisSetOrder

momatrix: alias of MOMatrix

frame: alias of Frame

overlap: alias of Overlap

class exatomic.nbo.inputs.Input(*args, **kwargs)[source]

Bases: Editor

parse_atom()[source]

parse_basis_set_order()[source]

parse_overlap()[source]

parse_momatrix()[source]

classmethod from_universe(uni, mocoefs=None, orbocc=None, name='')[source]

Generate an NBO input from a properly populated universe. uni must have atom, basis_set, basis_set_order, overlap, momatrix and orbital information.

Args: uni (Universe): containing the above attributes mocoefs (str): column name of MO coefficients to use in uni.momatrix orbocc (str): column name of occupations in uni.orbital name (str): prefix of file name to write
Returns: editor (Input)

property atom

property basis_set_order

property frame

property momatrix

property overlap