nanotools.fdforces module

class nanotools.fdforces.Displacement(atom_index: int = 0, direction_index: int = 0, h_direction: ~nptyping.ndarray.NDArray[~typing.Any, ~typing.Any] = array([0, 0, 1]), h_magnitude=<Quantity(0.0001, 'angstrom')>, sign=1, energy: ~nanotools.energy.Energy | None = None, free_energy=None, workdir: str = '/')

Bases: Base

class nanotools.fdforces.FDForces(displacements=None, fd_scheme: str = 'forward', forces: ~nptyping.ndarray.NDArray[~typing.Any, ~typing.Any] | None = None, h_cartesian: bool = True, h_magnitude=<Quantity(0.0001, 'angstrom')>, free_energies=None, total_energy_calc: ~nanotools.totalenergy.TotalEnergy | None = None, workdir='./')

Bases: Base