dft.grids

Real- and reciprocal-space grids for toy plane-wave DFT.

import mlx_atomistic.dft.grids

Classes

RealSpaceGrid

class RealSpaceGrid
    def __init__(shape: Sequence[int], cell: Cell | Sequence[float])

Uniform orthorhombic real-space grid in atomic units.

Parameters

Name	Type	Default	Description
shape	Sequence[int]
cell	Cell | Sequence[float]

Properties

• dv float — Volume represented by one grid point.
• lengths mx.array — Cell lengths in atomic units.
• ndim int — Number of grid dimensions.
• size int — Total number of grid points.
• spacing mx.array — Grid spacing in atomic units.
• volume float — Cell volume in bohr cubed.

Methods

coordinates

def coordinates() -> mx.array

Return cell-centered Cartesian grid coordinates with shape (*shape, 3).

Returns

• mx.array

ReciprocalGrid

class ReciprocalGrid
    def __init__(real_grid: RealSpaceGrid, vectors: mx.array, g2: mx.array, zero_mask: mx.array)

Reciprocal-space vectors matching a RealSpaceGrid FFT layout.

Parameters

Name	Type	Default	Description
real_grid	RealSpaceGrid
vectors	mx.array
g2	mx.array
zero_mask	mx.array

Methods

from_real_space

def from_real_space(grid: RealSpaceGrid) -> ReciprocalGrid

Build reciprocal vectors in NumPy FFT frequency order.

Parameters

Name	Type	Default	Description
grid	RealSpaceGrid

Returns

• ReciprocalGrid