atomistics.workflows.langevin.get_first_half_step

atomistics.workflows.langevin.get_first_half_step#

atomistics.workflows.langevin.get_first_half_step(forces: ndarray, masses: ndarray, time_step: float, velocities: ndarray) → ndarray[source]#

Calculate the velocities at the first half step of the Langevin workflow.

Parameters:

  • forces (numpy.ndarray) – Per-atom forces in eV/angstrom.

  • masses (numpy.ndarray) – Per-atom masses in u.

  • time_step (float) – The MD time step in fs.

  • velocities (numpy.ndarray) – Per-atom velocities in angstrom/fs.

Returns:

Per-atom velocities at the first half step in angstrom/fs.

Return type:

(numpy.ndarray)