exatomic.nbo.output module

exnbo Output Editor

class exatomic.nbo.output.Output(*args, **kwargs)

Bases: Editor

Parser for NBO output.

to_universe()

Convert the editor to a Universe object.

Parameters:

• name (str) – Name

• description (str) – Description of parsed file

• meta (dict) – Optional dictionary of metadata

• verbose (bool) – Verbose information on failed parse methods

• ignore (bool) – Ignore failed parse methods

parse_nao()

parse_nbo()

parse_nlmo()

class exatomic.nbo.output.MOMatrix(*args, **kwargs)

Bases: Editor

The NBO code has the ability to dump any orbital transformation it performs such as the NBOAO, NLMOAO, etc. As long as it is in the AO basis, it is possible to add this momatrix to a corresponding universe’s momatrix and view these orbitals.

to_universe()

Convert the editor to a Universe object.

Parameters:

• name (str) – Name

• description (str) – Description of parsed file

• meta (dict) – Optional dictionary of metadata

• verbose (bool) – Verbose information on failed parse methods

• ignore (bool) – Ignore failed parse methods

parse_momatrix(nbas, nmo=None, column=None, os=False, nbo6=False)

Requires the number of basis functions in this matrix.