perturbopy.postproc.calc_modes.trans.Trans

class perturbopy.postproc.calc_modes.trans.Trans(pert_dict)

Bases: CalcMode

Class representation of a Perturbo imsigma calculation.

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

conc

Dictionary of carrier concentrations used in each configuration. The keys give the configuration number, and the values are floats giving the concentration (with units conc.units)

Type:: UnitsDict

cond

Dictionary of conductivity tensors computed for each configuration. The keys are the configuration number, and the values are 3x3 arrays giving the conductivity tensor (with units cond.units)

Type:: UnitsDict

mob

Dictionary of mobility tensors computed for each configuration. The keys give the configuration number, and the values are 3x3 arrays for the mobility tensor (with units mob.units)

Type:: UnitsDict

seebeck

Dictionary of Seebeck coefficient tensors computed for each configuration. The keys give the configuration number, and the values are 3x3 arrays giving theSeebeck coefficient tensor (with units seebeck.units). If not computed, this field will be None.

Type:: UnitsDict

thermal_cond

Dictionary of thermal conductivity tensors computed for each configuration. The keys give the configuration number, and the values are 3x3 arrays giving the thermal conductivity tensor (with units thermal_cond.units) If not computed, this field will be None.

Type:: UnitsDict

bfield

Dictionary of magnetic fields used in each configuration, if running a magnetic field transport calculation (if not, this field will be None). The keys are the configuration number, and the values are the 3-dimensional magnetic field (with units of bfield.units)

Type:: UnitsDict

cond_iter

Dictionary of dictionaries giving conductivity tensor computed at each iteration when solving the iterative BTE, if running an ITA calculation (if not, this field will be None). The keys of the top level dictionary are the configuration number, and the values are additional dictionaries with keys giving the iteration number and values giving the conductivity tensor at that iteration.

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