generate_spherical_wavevectors

mdcraft.analysis.structure.generate_spherical_wavevectors(dimensions: ndarray[float], *, n_points: int | tuple[int] = 32, q_max: float = None, wavenumbers: bool = False) → ndarray[float]

Generates spherical wavevectors \(\mathbf{q}\) for a triclinic simulation box.

Parameters:

dimensionsnp.ndarray

Simulation box dimensions.

Shape: \((3,\,3)\).

n_pointsint or tuple, default: 32

Number of points along each axis. If an int is provided, the same value is used for all axes.

q_maxfloat, optional

Maximum wavenumber \(q\).

Reference unit: \(\mathrm{Å}^{-1}\).

wavenumbersbool, default: False

Determines whether the wavenumbers are returned.

Returns:

wavevectorsnp.ndarray

Wavevectors \(\mathbf{q}\).

Shape: \((N_q,\,3)\).

wavenumbersnp.ndarray

Wavenumbers \(q\).

Shape: \((N_q,\,)\).