perturbopy.postproc.calc_modes.dyna_run.DynaRun

class perturbopy.postproc.calc_modes.dyna_run.DynaRun(cdyna_file, tet_file, pert_dict)

Bases: CalcMode

Class representation of a Perturbo dynamics-run calculation.

kpt

Database for the k-points used in the bands calculation.

Type:

RecipPtDB

bands

Database for the band energies computed by the bands calculation.

Type:

UnitsDict

num_runs

Number of separate simulations performed

Type:

int

_cdyna_file

HDF5 file containing the results of the dynamics-run calculation. We cannot store in RAM the whole file, so we will access the data as needed.

Type:

h5py.File

_tet_file

HDF5 file containing the results of the setup calculation required before the dynamics-run calculation.

Type:

h5py.File

_kpoints

Raw array of k-points. Shape (num_kpoints, 3)

Type:

array

_energies

Raw array of band energies. Shape (num_kpoints, num_bands)

Type:

array

_dat

Python dictionary of DynaIndivRun objects containing results from each simulation

Type:

dict

Methods

close_hdf5_files	Method to close the HDF5 files: _cdyna_file and _tet_file.
extract_steady_drift_vel	Method to extract the drift velocities and equilibrium carrier concentrations
from_hdf5_yaml	Class method to create a DynamicsRunCalcMode object from the HDF5 file and YAML file generated by a Perturbo calculation
from_yaml	Class method to create a CalcMode object from the YAML file generated by a Perturbo calculation.

close_hdf5_files()

Method to close the HDF5 files: _cdyna_file and _tet_file. After the DynaRun object is created, the HDF5 files are kept open. One has to close them manually.

extract_steady_drift_vel(dyna_pp_yaml_path)

Method to extract the drift velocities and equilibrium carrier concentrations

Returns:

num_runs – Number of runs

Return type:

int

classmethod from_hdf5_yaml(cdyna_path, tet_path, yaml_path='pert_output.yml')

Class method to create a DynamicsRunCalcMode object from the HDF5 file and YAML file generated by a Perturbo calculation

Parameters:

• cdyna_path (str) – Path to the HDF5 file generated by a dynamics-run calculation

• tet_path (str) – Path to the HDF5 file generated by the setup calculation required before the dynamics-run calculation

• yaml_path (str, optional) – Path to the YAML file generated by a dynamics-run calculation

Returns:

dyanamics_run – The DynamicsRunCalcMode object generated from the HDF5 and YAML files

Return type:

DynamicsRunCalcMode

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