mdsuite.calculators.einstein_diffusion_coefficients module¶

MDSuite: A Zincwarecode package.

License¶

This program and the accompanying materials are made available under the terms of the Eclipse Public License v2.0 which accompanies this distribution, and is available at https://www.eclipse.org/legal/epl-v20.html

SPDX-License-Identifier: EPL-2.0

Copyright Contributors to the Zincwarecode Project.

Contact Information¶

email: zincwarecode@gmail.com github: https://github.com/zincware web: https://zincwarecode.com/

Citation¶

If you use this module please cite us with:

Summary¶

Module for the computation of self-diffusion coefficients using the Einstein method.

class mdsuite.calculators.einstein_diffusion_coefficients.Args(data_range: int, correlation_time: int, atom_selection: np.s_, tau_values: np.s_, molecules: bool, species: list, fit_range: int)[source]¶

Bases: object

Data class for the saved properties.

atom_selection: np.s_¶

correlation_time: int¶

data_range: int¶

fit_range: int¶

molecules: bool¶

species: list¶

tau_values: np.s_¶

class mdsuite.calculators.einstein_diffusion_coefficients.EinsteinDiffusionCoefficients(**kwargs)[source]¶

Bases: TrajectoryCalculator, ABC

Class for the Einstein diffusion coefficient implementation.

msd_array¶

MSd data updated during each ensemble computation.

Type:: np.ndarray