def __init__(self, atoms, timestep=None, temperature=None, friction=None,
trajectory=None, **kwargs):
Langevin.__init__(self, atoms, timestep, temperature, friction)
OTF.__init__(self, **kwargs)
self.md_engine = 'Langevin'
def __init__(self, atoms, timestep, temperature, friction, fixcm=True,
trajectory=None, logfile=None, loginterval=1):
assert(getattr(Langevin_ASE, "_lgv_version", 1) >= 2)
ParallelMolDynMixin.__init__(self, "Langevin", atoms)
self._uselocaldata = False # Need to store on atoms for serial simul too.
self.calculator = atoms.get_calculator()
self.asap_md = asap3._asap.Langevin(atoms, self.calculator, timestep,
self.prefix+"sdpos", self.prefix+"sdmom",
self.prefix+"c1", self.prefix+"c2",
fixcm, randint(1 << 30))
if not atoms.has('momenta'):
atoms.set_momenta(np.zeros((len(atoms), 3), float))
if atoms.constraints:
assert len(atoms.constraints) == 1
constraint = atoms.constraints[0]
assert isinstance(constraint, asap3.constraints.FixAtoms)
constraint.prepare_for_asap(atoms)
# Make all constants arrays by making friction an array
friction = friction * np.zeros(len(atoms))
Langevin_ASE.__init__(self, atoms, timestep, temperature, friction, fixcm,
trajectory, logfile, loginterval, communicator=None)
def __init__(self, atoms, timestep, temperature, friction, fixcm=True,
trajectory=None, logfile=None, loginterval=1):
assert(getattr(Langevin_ASE, "_lgv_version", 1) >= 2)
ParallelMolDynMixin.__init__(self, "Langevin", atoms)
Langevin_ASE.__init__(self, atoms, timestep, temperature, friction, fixcm,
trajectory, logfile, loginterval, communicator=None)
