bond_angle_scan.py

Calculation functions

bond_angle_scan(lammps_command: str, potential: Potential, symbols: list, mpi_command: str | None = None, rmin: float = 0.5, rmax: float = 6.0, rnum: int = 100, thetamin: float = 1.0, thetamax: float = 180, thetanum: int = 100) → dict

Performs a three-body bond angle energy scan over a range of interatomic spaces, r, and angles, theta.

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 three atoms in the cluster.

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

  • rmin (float, optional) – The minimum value for the r_ij and r_ik spacings. Default value is 0.5.

  • rmax (float, optional) – The maximum value for the r_ij and r_ik spacings. Default value is 5.5.

  • rnum (int, optional) – The number of r_ij and r_ik spacings to evaluate. Default value is 100.

  • thetamin (float, optional) – The minimum value for the theta angle. Default value is 1.0.

  • thetamax (float, optional) – The maximum value for the theta angle. Default value is 180.0.

  • thetanum (int, optional) – The number of theta angles to evaluate. Default value is 100.

Returns:

Dictionary of results consisting of keys:

  • ’cluster’ (atomman.cluster.BondAngleMap) - Object that maps measured energies to r, theta coordinates, and contains built-in analysis tools.

  • results_file’ (str) - File name containing the raw energy scan results.

  • ’length_unit’ (str) - Unit of length used in the results_file.

  • ’energy_unit’ (str) - Unit of energy used in the results_file.

Return type:

dict