narupa.ase.wall_constraint module

class narupa.ase.wall_constraint.VelocityWallConstraint

Bases: object

Reflective walls implemented as a constraint.

adjust_forces(atoms: ase.atoms.Atoms, forces: numpy.ndarray)

adjust_momenta(atoms: ase.atoms.Atoms, momenta: numpy.ndarray)

adjust_positions(atoms: ase.atoms.Atoms, positions: numpy.ndarray)