dft.kpoints

k-point meshes and band-structure diagnostics.

import mlx_atomistic.dft.kpoints

Classes

BandPath

class BandPath
    def __init__(points: Sequence[KPoint])

Explicit k-point path for non-SCF band diagnostics.

Parameters

Name	Type	Default	Description
points	Sequence[KPoint]

Methods

line

def line(start: Sequence[float], end: Sequence[float], *, count: int, start_label: str | None = None, end_label: str | None = None) -> BandPath

Build a linear path between two k points.

Parameters

Name	Type	Default	Description
start	Sequence[float]
end	Sequence[float]
count	int
start_label	str | None	None
end_label	str | None	None

Returns

• BandPath

BandStructureResult

class BandStructureResult
    def __init__(kpoints: tuple[KPoint, ...], eigenvalues: mx.array, reused_density: bool)

Non-SCF band energies along a path.

Parameters

Name	Type	Default	Description
kpoints	tuple[KPoint, ...]
eigenvalues	mx.array
reused_density	bool

Methods

to_dict

def to_dict() -> dict

Return JSON-safe band data.

Returns

• dict

KPoint

class KPoint
    def __init__(vector: Sequence[float], *, weight: float = 1.0, label: str | None = None)

One reciprocal-space k point in Cartesian reciprocal units.

Parameters

Name	Type	Default	Description
vector	Sequence[float]
weight	float	1.0
label	str | None	None

Methods

gamma

def gamma() -> KPoint

Return the Γ point.

Returns

• KPoint

to_dict

def to_dict() -> dict

Return a JSON-safe representation.

Returns

• dict

KPointMesh

class KPointMesh
    def __init__(points: Sequence[KPoint])

Weighted k-point mesh.

Parameters

Name	Type	Default	Description
points	Sequence[KPoint]

Methods

gamma

def gamma() -> KPointMesh

Return a one-point Γ mesh.

Returns

• KPointMesh

to_dict

def to_dict() -> dict

Return a JSON-safe representation.

Returns

• dict

MonkhorstPackGrid

class MonkhorstPackGrid(KPointMesh)
    def __init__(size: Sequence[int])

Simple Γ-centered Monkhorst-Pack-style mesh.

Parameters

Name	Type	Default	Description
size	Sequence[int]

Functions

run_band_structure

def run_band_structure(system: DFTSystem, scf_result: SCFResult, band_path: BandPath, *, n_bands: int = 1, xc_functional: ExchangeCorrelationFunctional | None = None) -> BandStructureResult

Evaluate non-SCF bands on top of a converged density.

Parameters

Name	Type	Default	Description
system	DFTSystem
scf_result	SCFResult
band_path	BandPath
n_bands	int	1
xc_functional	ExchangeCorrelationFunctional | None	None

Returns

• BandStructureResult