PolarizationDocument

class atomate2.vasp.schemas.ferroelectric.PolarizationDocument(*, pretty_formula=None, task_label_order=None, polarization_change=None, polarization_change_norm=None, same_branch_polarization=None, raw_electron_polarization=None, raw_ion_polarization=None, polarization_quanta=None, zval_dict=None, energies=None, energies_per_atom=None, structures=None, polarization_max_spline_jumps=None, energy_per_atom_max_spline_jumps=None, uuids=None, job_dirs=None)

Bases: BaseModel

Symmetry data set for materials documents.

Parameters:

• pretty_formula (str)

• task_label_order (list[str])

• polarization_change (list[float])

• polarization_change_norm (float)

• same_branch_polarization (dict)

• raw_electron_polarization (dict)

• raw_ion_polarization (dict)

• polarization_quanta (dict)

• zval_dict (dict)

• energies (list[float])

• energies_per_atom (list[float])

• structures (list[Structure])

• polarization_max_spline_jumps (list[float] | None)

• energy_per_atom_max_spline_jumps (float | None)

• uuids (list[str])

• job_dirs (list[str])

classmethod from_pol_output(p_elecs, p_ions, structures, energies, energies_per_atom, zval_dict, tasks, job_dirs, uuids)

Generate a PolarizationDocument from output of lcalcpol calculations.

Parameters:

• p_elecs (List[float]) – Electronic dipoles

• p_ions (List[float]) – Ionic dipoles

• structures (List[Structure]) – Structures in the order nonpolar, interpolated, polar

• energies (List[float]) – total energy for each calculation

• energies_per_atom (List[float]) – Total energy per atom for each calculation

• zval_dict (Dict) – zvals from pseudopotentials

• tasks (List[str]) – Labels of each polarization task calculation

• job_dirs (List[str]) – The directories where the polarization jobs were run

• uuids (List[str]) – The uuids of the polarization jobs

Return type:

Self

model_config = {}

Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].