diatom_scan.py

Calculation functions

diatom_scan(lammps_command: str, potential: Potential, symbols: list, mpi_command: str | None = None, rmin: float = 0.02, rmax: float = 6.0, rsteps: int = 300) → dict

Performs a diatom energy scan over a range of interatomic spaces, r.

Parameters:

  • lammps_command (str) – Command for running LAMMPS.

  • potential (atomman.lammps.Potential) – The LAMMPS implemented potential to use.

  • symbols (list) – The potential symbols associated with the two atoms in the diatom.

  • mpi_command (str, optional) – The MPI command for running LAMMPS in parallel. If not given, LAMMPS will run serially.

  • rmin (float, optional) – The minimum r spacing to use (default value is 0.02 angstroms).

  • rmax (float, optional) – The maximum r spacing to use (default value is 6.0 angstroms).

  • rsteps (int, optional) – The number of r spacing steps to evaluate (default value is 300).

Returns:

Dictionary of results consisting of keys:

  • ’r_values’ (numpy.array of float) - All interatomic spacings, r, explored.

  • ’energy_values’ (numpy.array of float) - The computed potential energies for each r value.

Return type:

dict