perturbopy.postproc.calc_modes.imsigma.Imsigma

class perturbopy.postproc.calc_modes.imsigma.Imsigma(pert_dict)

Bases: CalcMode

Class representation of a Perturbo imsigma calculation.

Database for the k-points used in the imsigma calculation, containing N points.

Type:: RecipPtDB

bands

Database for the band energies computed by the imsigma calculation. The keys are the band index, and the values are an array (of length N) containing the energies at each k-point with units bands.units

Type:: UnitsDict

temper

Dictionary of temperatures used in each configuration. The keys give the configuration number, and the values are floats giving the temperature (with units temper.units)

Type:: UnitsDict

chem_pot

Dictionary of chemical potentials used in each configuration. The keys give the configuration number, and the values are floats giving the chemical potential (with units chem_pot.units)

Type:: UnitsDict

imsigma

Dictionary of imaginary self-energies computed for each configuration. The top level keys are the configuration number, and the second level keys are the band index. The values are arrays of length N giving the imaginary self-energies along all the k-points at that band index for the configuration. Units are in imsigma.units.

Type:: UnitsDict

imsigma_mode

Dictionary of imaginary self-energies resolved by phonon mode computed. The top level keys are the configuration number, and the second level keys are the band index. The third level keys are the phonon mode. Finally,the values are arrays of length N giving the imaginary self-energies along all the k-points due to the given phonon mode at that band index for the configuration. Units are in imsigma_mode.units.

Type:: UnitsDict

Methods

from_yaml

Class method to create a CalcMode object from the YAML file generated by a Perturbo calculation.

classmethod from_yaml(yaml_path='pert_output.yml')

Class method to create a CalcMode object from the YAML file generated by a Perturbo calculation.

Parameters:: yaml_path (str, optional) – Path to the YAML file generated by a Perturbo calculation
Returns:: calc_mode – The CalcMode object generated from the YAML file
Return type:: CalcMode