matlantis_features.features.elasticity.elastic_tensor.stress_from_deform(dmat: DeformTensor, atoms: Atoms, opt_fn: Callable[[Atoms], Atoms], show_logger: bool, pbar: Optional[tqdm_asyncio], estimator_fn: Optional[Callable[[], Estimator]] = None) → StressTensor#

Calculate the stress tensor from the target atoms and deformation tensor, using specified optimization method.

Parameters

  • dmat (DeformTensor) – Deformation tensor applied to the system.

  • atoms (Atoms) – Atoms representing the target system.

  • opt_fn (Atoms -> Atoms) – Optimization function
    to optimize the system after the deformation.

  • show_logger (bool) – Show log information.

  • pbar (tqdm or None) – Progress bar.

  • estimator_fn (EstimatorFnType or None, optional) – A factory method to create a custom estimator.
    Please refer Customizing estimator used in matlantis-features for detail.

Returns

Resulting stress tensor.

Return type

StressTensor