dft.periodic_cell_optimization

Restart-ready variable-cell relaxation for periodic plane-wave DFT.

import mlx_atomistic.dft.periodic_cell_optimization

Functions

optimize_periodic_cell

def optimize_periodic_cell(system: PeriodicDFTSystem, *, cutoff_hartree: float, kpoint_mesh: KPointMesh, n_bands: int | None = None, config: PeriodicCellOptimizationConfig | None = None, scf_config: PeriodicSCFConfig | None = None, xc_functional: ExchangeCorrelationFunctional | None = None, observer: RuntimeObserver | None = None, checkpoint_to: str | Path | None = None, checkpoint_step: int | None = None, resume_from: str | Path | None = None, provenance: Mapping[str, object] | None = None) -> PeriodicCellOptimizationResult

Relax a periodic cell at fixed scalar external pressure.

Parameters

Name	Type	Default	Description
system	PeriodicDFTSystem		Initial periodic GTH system.
cutoff_hartree	float		Plane-wave kinetic cutoff in Hartree.
kpoint_mesh	KPointMesh		Fixed reduced-coordinate k-point mesh.
n_bands	int | None	None	Fixed computed band count.
config	PeriodicCellOptimizationConfig | None	None	Cell, stress, pressure, and optional ionic controls.
scf_config	PeriodicSCFConfig | None	None	Exact periodic SCF controls.
xc_functional	ExchangeCorrelationFunctional | None	None	Exchange-correlation functional.
observer	RuntimeObserver | None	None	Optional shared runtime observer.
checkpoint_to	str | Path | None	None	Previously absent accepted-step checkpoint destination.
checkpoint_step	int | None	None	Accepted cell step at which to publish and stop.
resume_from	str | Path | None	None	Explicit accepted-cell checkpoint to resume.
provenance	Mapping[str, object] | None	None	Optional non-identity checkpoint provenance.

Returns

• PeriodicCellOptimizationResult — Complete accepted cell trajectory and final periodic state.

Raises

• TypeError — If public inputs have unsupported types.
• ValueError — If controls are invalid.