otter.PreparedMulticomponentIonStructure

class otter.PreparedMulticomponentIonStructure(qoz_signature: tuple[Any, ...], electronic_signature: tuple[Any, ...], species: tuple[str, ...], r: ndarray, k: ndarray, transform: Any, n_scr_r: ndarray, n_ion_r: ndarray, n_ion_k: ndarray, screening_density_source: tuple[str, ...], zbar: ndarray, zbar_partition: ndarray, q_scr_native_raw: ndarray, zbar_electronic: ndarray, n_i: ndarray, charge_fix: Any, qoz: Any, v_ie_r: ndarray, v_ee_r: ndarray, preparation_s: float)

Bases: object

Reusable, ion-temperature-independent input to mixture HNC solves.

The electronic response, screening transforms, and effective pair potential are fixed by the electronic state at T_e. Only the HNC coupling V_ij / T_i and the electron-ion direct correlation change across an ion-temperature scan. Keeping this intermediate object out of the exported state format avoids duplicating large arrays on disk.

Methods

__init__(qoz_signature, ...)

Attributes

• qoz_signature

• electronic_signature

• species

• r

• k

• transform

• n_scr_r

• n_ion_r

• n_ion_k

• screening_density_source

• zbar

• zbar_partition

• q_scr_native_raw

• zbar_electronic

• n_i

• charge_fix

• qoz

• v_ie_r

• v_ee_r

• preparation_s