dft.restart

Dense SCF restart persistence for small DFT systems.

import mlx_atomistic.dft.restart

Classes

DenseSCFRestart

class DenseSCFRestart
    def __init__(density: np.ndarray, orbitals: np.ndarray, positions: np.ndarray, cell_lengths: np.ndarray, metadata: dict[str, Any])

Loaded dense SCF restart data.

Parameters

Name	Type	Default	Description
density	np.ndarray
orbitals	np.ndarray
positions	np.ndarray
cell_lengths	np.ndarray
metadata	dict[str, Any]

Methods

to_dict

def to_dict() -> dict[str, Any]

Return a JSON-safe restart summary without dense fields.

Returns

• dict[str, Any]

Functions

load_dense_scf_restart

def load_dense_scf_restart(path: str | Path) -> DenseSCFRestart

Load a dense SCF restart file.

Parameters

Name	Type	Default	Description
path	str | Path

Returns

• DenseSCFRestart

save_dense_scf_restart

def save_dense_scf_restart(path: str | Path, result: SCFResult, *, positions, cell_lengths, metadata: dict[str, Any] | None = None) -> None

Save density, orbitals, and ion/cell state to compressed NPZ.

Parameters

Name	Type	Default	Description
path	str | Path
result	SCFResult
positions
cell_lengths
metadata	dict[str, Any] | None	None

Returns

• None