pymatgen.phonon.dos module

class CompletePhononDos(structure, total_dos, pdoss)[source]

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()[source]

Json-serializable dict representation of CompletePhononDos.

classmethod from_dict(d)[source]

Returns CompleteDos object from dict representation.

get_element_dos()[source]

Get element projected Dos.

Returns:Dos}
Return type:dict of {Element
get_site_dos(site)[source]

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)[source]

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()[source]

Json-serializable dict representation of PhononDos.

classmethod from_dict(d)[source]

Returns PhononDos object from dict representation of PhononDos.

get_interpolated_value(frequency)[source]

Returns interpolated density for a particular frequency.

Parameters:frequency – frequency to return the density for.
get_smeared_densities(sigma)[source]

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.