vibrav.adf.output module

class vibrav.adf.output.Tape21(path_stream_or_string, as_interned=False, nprint=30, name=None, description=None, meta=None, encoding=None, ignore=False)

Bases: Editor

Parser for ADF Tape21 that have been converted to an ASCII file with their dmpkf utility.

All properties are parsed based on the input order.

property atom

property frequency

property gradient

property j_coupling

property nmr_shielding

parse_atom(input_order=False)

Parse the atom table.

Parameters:

input_order (bool, optional) – Parse the atom table in the input order format. Defaults to False.

parse_frequency(cart=True)

ADF frequency parser.

Note

This will toss a warning if it cannot find the mass-weighted normal modes which must be used to generate the displaced structures for vibrational averaging. Also, it will be unable to calculate the reduced masses as it will have normalized cartesian coordinates where it expects normalized mass-weighted cartesian normal modes.

Parameters:

cart (bool, optional) – Parse the normalized cartesian coordinates or the mass-weighted normal modes. Defaults to True.

parse_gradient()

Parse the gradients in the input order.

parse_j_coupling()

parse_nmr_shielding()

Parse the NMR shielding tensors in the input order.

class vibrav.adf.output.Tape21Meta(name, bases, clsdict)

Bases: TypedMeta

atom

alias of Atom

frequency

alias of Frequency

gradient

alias of Gradient

j_coupling

alias of JCoupling

nmr_shielding

alias of NMRShielding