pymatgen.phonon.dos module

class CompletePhononDos(structure, total_dos, pdoss)

Bases: pymatgen.phonon.dos.PhononDos

This wrapper class defines a total dos, and also provides a list of PDos.

Parameters:

• structure – Structure associated with this particular DOS.
• total_dos – total Dos for structure
• pdoss – The pdoss are supplied as an {Site: Densities}

pdos

Dict of partial densities of the form {Site:Densities}

as_dict()

Json-serializable dict representation of CompletePhononDos.

classmethod from_dict(d)

Returns CompleteDos object from dict representation.

get_element_dos()

Get element projected Dos.

Returns:Dos} Return type:dict of {Element

get_site_dos(site)

Get the Dos for a site.

Parameters:site – Site in Structure associated with CompletePhononDos. Returns:PhononDos containing summed orbital densities for site.

class PhononDos(frequencies, densities)

Bases: monty.json.MSONable

Basic DOS object. All other DOS objects are extended versions of this object.

Parameters:

• frequencies – A sequences of frequencies in THz
• densities – A list representing the density of states.

as_dict()

Json-serializable dict representation of PhononDos.

classmethod from_dict(d)

Returns PhononDos object from dict representation of PhononDos.

get_interpolated_value(frequency)

Returns interpolated density for a particular frequency.

Parameters:frequency – frequency to return the density for.

get_smeared_densities(sigma)

Returns the densities, but with a Gaussian smearing of std dev sigma applied.

Parameters:sigma – Std dev of Gaussian smearing function. Returns:Gaussian-smeared densities.