greenWTE.green

Green-operator utilities for WTE in the relaxation-time approximation (RTA).

Classes

`DiskGreenOperator`(container, omg_ft, k_ft, ...)	Disk-backed Green operator loaded from a `GreenContainer`.
`GreenOperatorBase`()	Abstract base class for Green operators \(\mathcal{G} = \mathcal{L}^{-1}\).
`GreenWTESolver`(omg_ft_array, k_ft, material, ...)	Wigner Transport Equation solver using precomputed Green's operators.
`RTAGreenOperator`(wigner_operator)	Green operator in RTA computed by inverting a `RTAWignerOperator`.
`RTAWignerOperator`(omg_ft, k_ft, material)	Wigner operator in the relaxation-time approximation (RTA).

class greenWTE.green.DiskGreenOperator(container: GreenContainer, omg_ft: float, k_ft: float, material: Material, atol: float = 0.0)

Bases: GreenOperatorBase

Disk-backed Green operator loaded from a GreenContainer.

Loads a single slab (nq, m, m) for the requested \(\omega\) and \(k\) into GPU memory on demand, allowing the solver to operate without recomputing or storing all Green operators simultaneously.

Parameters:

container (GreenContainer) – Container object that manages the disk storage of Green’s operators.
omg_ft (float) – Temporal Fourier variable in rad/s.
k_ft (float) – Spatial Fourier variable in rad/m.
material (Material) – Material object containing the necessary material properties.
atol (float, optional) – Absolute tolerance for matching stored \(\omega\) and \(k\) values.

material

Material associated with the Green’s operator.

Type:: Material

nq

Number of q-points.

Type:: int

nat3

Number of phonon modes (3 times the number of atoms in the unit cell).

Type:: int

dtyper

Data type for the real-valued arrays.

Type:: cupy.dtype

dtypec

Data type for the complex-valued arrays.

Type:: cupy.dtype

__getitem__(iq: int) → ndarray: Allow indexing to access the Green’s function for a specific q-point.

__init__(container: GreenContainer, omg_ft: float, k_ft: float, material: Material, atol: float = 0.0) → None: Initialize the disk-based Green’s operator. No I/O is performed here.

__iter__() → Self: Allow iteration over the Green’s function q-points.

_abc_impl = <_abc._abc_data object>

_require_ready() → None: Ensure the Green’s operator is computed before accessing it.

compute(recompute: bool = False) → None

Load the Green’s operator from disk.

Parameters:: recompute (bool, optional) – If False and the data is already present, do nothing. If True, reload from disk.

property dtype: dtype: Return the dtype of the Green’s function.

free() → None: Free the memory used by the Green’s operator.

property shape: tuple[int, int, int]: Return the shape of the Green’s function.

squeeze() → ndarray: Return the Green’s function with singleton dimensions removed.

class greenWTE.green.GreenOperatorBase

Bases: ABC

Abstract base class for Green operators \(\mathcal{G} = \mathcal{L}^{-1}\).

Provides a common interface for Green’s operators, whether computed or loaded from disk.