def __init__(self, stepSize, loops, temperature, timeScale,
frictionConstant, **kwargs):
L = kwargs.pop('L', 1)
isoF = propagators.MassiveIsokineticPropagator(temperature,
timeScale,
L,
forceDependent=True)
isoN = propagators.MassiveIsokineticPropagator(temperature,
timeScale,
L,
forceDependent=False)
v1 = ['v1_{}'.format(i) for i in range(L)]
v2 = ['v2_{}'.format(i) for i in range(L)]
DOU = propagators.OrnsteinUhlenbeckPropagator(
temperature,
frictionConstant,
v2[0],
'Q2',
'Q1*{}^2 - kT'.format(v1[0]),
Q2=kB * temperature * timeScale**2)
for i in range(1, L):
New = propagators.OrnsteinUhlenbeckPropagator(
temperature,
frictionConstant,
v2[i],
'Q2',
'Q1*{}^2 - kT'.format(v1[i]),
Q2=kB * temperature * timeScale**2)
DOU = propagators.ChainedPropagator(DOU, New)
bath = propagators.TrotterSuzukiPropagator(DOU, isoN)
super().__init__(stepSize, loops, None, isoF, bath, **kwargs)
def __init__(self, stepSize, loops, temperature, timeScale,
frictionConstant, **kwargs):
L = kwargs.pop('L', 1)
self._massive = kwargs.pop('massive', True)
newF = propagators.NewMethodPropagator(temperature,
timeScale,
L,
forceDependent=True)
newN = propagators.NewMethodPropagator(temperature,
timeScale,
L,
forceDependent=False)
mass = 'Q_eta' if self._massive else 'NDOF*Q_eta'
force = ('{}*m*v*v - kT'
if self._massive else '{}*mvv - NDOF*kT').format((L + 1) / L)
DOU = propagators.OrnsteinUhlenbeckPropagator(
temperature,
frictionConstant,
'v_eta',
mass,
force,
overall=(not self._massive),
Q_eta=L * kB * temperature * timeScale**2)
bath = propagators.TrotterSuzukiPropagator(DOU, newN)
super().__init__(stepSize, loops, None, newF, bath, **kwargs)
def __init__(self, stepSize, loops, temperature, frictionConstant,
**kwargs):
bath = propagators.OrnsteinUhlenbeckPropagator(temperature,
frictionConstant,
'v',
'm',
kT=kB * temperature)
super().__init__(stepSize, loops, None, None, bath, **kwargs)
def __init__(self, stepSize, loops, temperature, timeScale,
frictionConstant, **kwargs):
scaling = propagators.GenericScalingPropagator('v', 'v2')
DOU = propagators.OrnsteinUhlenbeckPropagator(temperature,
frictionConstant,
'v2',
'Q2',
'm*v^2 - kT',
Q2=kB * temperature *
timeScale**2,
kT=kB * temperature)
bath = propagators.TrotterSuzukiPropagator(DOU, scaling)
super().__init__(stepSize, loops, None, None, bath, **kwargs)