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thermostats.py
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"""Contains the classes that deal with constant temperature dynamics.
Copyright (C) 2013, Joshua More and Michele Ceriotti
This program is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with this program. If not, see <http.//www.gnu.org/licenses/>.
Contains the algorithms which propagate the thermostatting steps in the constant
temperature ensembles. Includes the new GLE thermostat, which can be used to
run PI+GLE dynamics, reducing the number of path integral beads required.
Classes:
Thermostat: Base thermostat class with the generic methods and attributes.
ThermoLangevin: Holds the algorithms for a langevin thermostat.
ThermoPILE_L: Holds the algorithms for a path-integral langevin equation
thermostat, with a thermostat coupled directly to the
centroid coordinate of each bead.
ThermoPILE_G: Holds the algorithms for a path-integral langevin equation
thermostat, with a thermostat coupled to the kinetic energy for
the entire system.
ThermoSVR: Holds the algorithms for a stochastic velocity rescaling
thermostat.
ThermoGLE: Holds the algorithms for a generalised langevin equation
thermostat.
ThermoNMGLE: Holds the algorithms for a generalised langevin equation
thermostat in the normal mode representation.
ThermoNMGLEG: Holds the algorithms for a generalised langevin equation
thermostat in the normal mode representation, with kinetic energy as
well as potential energy sampling optimization.
"""
__all__ = ['Thermostat', 'ThermoLangevin', 'ThermoPILE_L', 'ThermoPILE_G',
'ThermoSVR', 'ThermoGLE', 'ThermoNMGLE', 'ThermoNMGLEG']
import numpy as np
from ipi.utils.depend import *
from ipi.utils.units import *
from ipi.utils.mathtools import matrix_exp, stab_cholesky, root_herm
from ipi.utils.prng import Random
from ipi.utils.messages import verbosity, warning, info
from ipi.engine.beads import Beads
from ipi.engine.normalmodes import NormalModes
class Thermostat(dobject):
"""Base thermostat class.
Gives the standard methods and attributes needed in all the thermostat
classes.
Attributes:
prng: A pseudo random number generator object.
ndof: The number of degrees of freedom that the thermostat will be
attached to.
Depend objects:
dt: The time step used in the algorithms. Depends on the simulation dt.
temp: The simulation temperature. Higher than the system temperature by
a factor of the number of beads. Depends on the simulation temp.
ethermo: The total energy exchanged with the bath due to the thermostat.
p: The momentum vector that the thermostat is coupled to. Depends on the
beads p object.
m: The mass vector associated with p. Depends on the beads m object.
sm: The square root of the mass vector.
"""
def __init__(self, temp = 1.0, dt = 1.0, ethermo=0.0):
"""Initialises Thermostat.
Args:
temp: The simulation temperature. Defaults to 1.0.
dt: The simulation time step. Defaults to 1.0.
ethermo: The initial heat energy transferred to the bath.
Defaults to 0.0. Will be non-zero if the thermostat is
initialised from a checkpoint file.
"""
dset(self,"temp", depend_value(name='temp', value=temp))
dset(self,"dt", depend_value(name='dt', value=dt))
dset(self,"ethermo",depend_value(name='ethermo',value=ethermo))
def bind(self, beads=None, atoms=None, pm=None, prng=None, fixdof=None):
"""Binds the appropriate degrees of freedom to the thermostat.
This takes an object with degrees of freedom, and makes their momentum
and mass vectors members of the thermostat. It also then creates the
objects that will hold the data needed in the thermostat algorithms
and the dependency network.
Args:
beads: An optional beads object to take the mass and momentum vectors
from.
atoms: An optional atoms object to take the mass and momentum vectors
from.
pm: An optional tuple containing a single momentum value and its
conjugate mass.
prng: An optional pseudo random number generator object. Defaults to
Random().
fixdof: An optional integer which can specify the number of constraints
applied to the system. Defaults to zero.
Raises:
TypeError: Raised if no appropriate degree of freedom or object
containing a momentum vector is specified for
the thermostat to couple to.
"""
if prng is None:
warning("Initializing thermostat from standard random PRNG", verbosity.medium)
self.prng = Random()
else:
self.prng = prng
if not beads is None:
dset(self,"p",beads.p.flatten())
dset(self,"m",beads.m3.flatten())
elif not atoms is None:
dset(self,"p",dget(atoms, "p"))
dset(self,"m",dget(atoms, "m3"))
elif not pm is None:
dset(self,"p",pm[0])
dset(self,"m",pm[1])
else:
raise TypeError("Thermostat.bind expects either Beads, Atoms, NormalModes, or a (p,m) tuple to bind to")
if fixdof is None:
self.ndof = len(self.p)
else:
self.ndof = float(len(self.p) - fixdof)
dset(self, "sm",
depend_array(name="sm", value=np.zeros(len(dget(self,"m"))),
func=self.get_sm, dependencies=[dget(self,"m")]))
def get_sm(self):
"""Retrieves the square root of the mass matrix.
Returns:
A vector of the square root of the mass matrix with one value for
each degree of freedom.
"""
return np.sqrt(self.m)
def step(self):
"""Dummy thermostat step."""
pass
class ThermoLangevin(Thermostat):
"""Represents a langevin thermostat.
Depend objects:
tau: Thermostat damping time scale. Larger values give a less strongly
coupled thermostat.
T: Coefficient of the diffusive contribution of the thermostat, i.e. the
drift back towards equilibrium. Depends on tau and the time step.
S: Coefficient of the stochastic contribution of the thermostat, i.e.
the uncorrelated Gaussian noise. Depends on T and the temperature.
"""
def get_T(self):
"""Calculates the coefficient of the overall drift of the velocities."""
return np.exp(-0.5*self.dt/self.tau)
def get_S(self):
"""Calculates the coefficient of the white noise."""
return np.sqrt(Constants.kb*self.temp*(1 - self.T**2))
def __init__(self, temp = 1.0, dt = 1.0, tau = 1.0, ethermo=0.0):
"""Initialises ThermoLangevin.
Args:
temp: The simulation temperature. Defaults to 1.0.
dt: The simulation time step. Defaults to 1.0.
tau: The thermostat damping timescale. Defaults to 1.0.
ethermo: The initial heat energy transferred to the bath.
Defaults to 0.0. Will be non-zero if the thermostat is
initialised from a checkpoint file.
"""
super(ThermoLangevin,self).__init__(temp, dt, ethermo)
dset(self,"tau",depend_value(value=tau,name='tau'))
dset(self,"T",
depend_value(name="T",func=self.get_T,
dependencies=[dget(self,"tau"), dget(self,"dt")]))
dset(self,"S",
depend_value(name="S",func=self.get_S,
dependencies=[dget(self,"temp"), dget(self,"T")]))
def step(self):
"""Updates the bound momentum vector with a langevin thermostat."""
p = depstrip(self.p).copy()
sm = depstrip(self.sm)
p /= sm
self.ethermo += np.dot(p,p)*0.5
p *= self.T
p += self.S*self.prng.gvec(len(p))
self.ethermo -= np.dot(p,p)*0.5
p *= sm
self.p = p
class ThermoPILE_L(Thermostat):
"""Represents a PILE thermostat with a local centroid thermostat.
Attributes:
_thermos: The list of the different thermostats for all the ring polymer
normal modes.
nm: A normal modes object to attach the thermostat to.
prng: Random number generator used in the stochastic integration
algorithms.
Depend objects:
tau: Centroid thermostat damping time scale. Larger values give a
less strongly coupled centroid thermostat.
tauk: Thermostat damping time scale for the non-centroid normal modes.
Depends on the ring polymer spring constant, and thus the simulation
temperature.
pilescale: A float used to reduce the intensity of the PILE thermostat if
required.
"""
def __init__(self, temp = 1.0, dt = 1.0, tau = 1.0, ethermo=0.0, scale=1.0):
"""Initialises ThermoPILE_L.
Args:
temp: The simulation temperature. Defaults to 1.0.
dt: The simulation time step. Defaults to 1.0.
tau: The centroid thermostat damping timescale. Defaults to 1.0.
ethermo: The initial conserved energy quantity. Defaults to 0.0. Will
be non-zero if the thermostat is initialised from a checkpoint file.
scale: A float used to reduce the intensity of the PILE thermostat if
required.
Raises:
TypeError: Raised if the thermostat is used with any object other than
a beads object, so that we make sure that the objects needed for the
normal mode transformation exist.
"""
super(ThermoPILE_L,self).__init__(temp,dt,ethermo)
dset(self,"tau",depend_value(value=tau,name='tau'))
dset(self,"pilescale",depend_value(value=scale,name='pilescale'))
def bind(self, nm=None, prng=None, bindcentroid=True, fixdof=None):
"""Binds the appropriate degrees of freedom to the thermostat.
This takes a beads object with degrees of freedom, and makes its momentum
and mass vectors members of the thermostat. It also then creates the
objects that will hold the data needed in the thermostat algorithms
and the dependency network.
Gives the interface for both the PILE_L and PILE_G thermostats, which
only differ in their treatment of the centroid coordinate momenta.
Args:
nm: An optional normal mode object to take the mass and momentum
vectors from.
prng: An optional pseudo random number generator object. Defaults to
Random().
bindcentroid: An optional boolean which decides whether a Langevin
thermostat is attached to the centroid mode of each atom
separately, or the total kinetic energy. Defaults to True, which
gives a thermostat bound to each centroid momentum.
fixdof: An optional integer which can specify the number of constraints
applied to the system. Defaults to zero.
Raises:
TypeError: Raised if no appropriate degree of freedom or object
containing a momentum vector is specified for
the thermostat to couple to.
"""
if nm is None or not type(nm) is NormalModes:
raise TypeError("ThermoPILE_L.bind expects a NormalModes argument to bind to")
if prng is None:
self.prng = Random()
else:
self.prng = prng
prev_ethermo = self.ethermo
# creates a set of thermostats to be applied to individual normal modes
self._thermos = [ ThermoLangevin(temp=1, dt=1, tau=1) for b in range(nm.nbeads) ]
# optionally does not bind the centroid, so we can re-use all of this
# in the PILE_G case
if not bindcentroid:
self._thermos[0] = None
self.nm = nm
dset(self,"tauk",
depend_array(name="tauk", value=np.zeros(nm.nbeads-1,float),
func=self.get_tauk, dependencies=[dget(self,"pilescale"), dget(nm,"dynomegak")] ) )
# must pipe all the dependencies in such a way that values for the nm thermostats
# are automatically updated based on the "master" thermostat
def make_taugetter(k):
return lambda: self.tauk[k-1]
it = 0
for t in self._thermos:
if t is None:
it += 1
continue
if it > 0:
fixdof = None # only the centroid thermostat may have constraints
# bind thermostat t to the it-th bead
t.bind(pm=(nm.pnm[it,:],nm.dynm3[it,:]),prng=self.prng, fixdof=fixdof)
# pipes temp and dt
deppipe(self,"temp", t, "temp")
deppipe(self,"dt", t, "dt")
# for tau it is slightly more complex
if it == 0:
deppipe(self,"tau", t, "tau")
else:
# Here we manually connect _thermos[i].tau to tauk[i].
# Simple and clear.
dget(t,"tau").add_dependency(dget(self,"tauk"))
dget(t,"tau")._func = make_taugetter(it)
dget(self,"ethermo").add_dependency(dget(t,"ethermo"))
it += 1
# since the ethermo will be "delegated" to the normal modes thermostats,
# one has to split
# any previously-stored value between the sub-thermostats
if bindcentroid:
for t in self._thermos:
t.ethermo = prev_ethermo/nm.nbeads
dget(self,"ethermo")._func = self.get_ethermo;
# if we are not binding the centroid just yet, this bit of the piping
# is delegated to the function which is actually calling this
def get_tauk(self):
"""Computes the thermostat damping time scale for the non-centroid
normal modes.
Returns:
An array with the damping time scales for the non-centroid modes.
"""
# Also include an optional scaling factor to reduce the intensity of NM thermostats
return np.array([ self.pilescale/(2*self.nm.dynomegak[k]) for k in range(1,len(self._thermos)) ])
def get_ethermo(self):
"""Computes the total energy transferred to the heat bath for all the
thermostats.
"""
et = 0.0;
for t in self._thermos:
et += t.ethermo
return et
def step(self):
"""Updates the bound momentum vector with a PILE thermostat."""
# super-cool! just loop over the thermostats! it's as easy as that!
for t in self._thermos:
t.step()
class ThermoSVR(Thermostat):
"""Represents a stochastic velocity rescaling thermostat.
Depend objects:
tau: Centroid thermostat damping time scale. Larger values give a
less strongly coupled centroid thermostat.
K: Scaling factor for the total kinetic energy. Depends on the
temperature.
et: Parameter determining the strength of the thermostat coupling.
Depends on tau and the time step.
"""
def get_et(self):
"""Calculates the damping term in the propagator."""
return np.exp(-0.5*self.dt/self.tau)
def get_K(self):
"""Calculates the average kinetic energy per degree of freedom."""
return Constants.kb*self.temp*0.5
def __init__(self, temp = 1.0, dt = 1.0, tau = 1.0, ethermo=0.0):
"""Initialises ThermoSVR.
Args:
temp: The simulation temperature. Defaults to 1.0.
dt: The simulation time step. Defaults to 1.0.
tau: The thermostat damping timescale. Defaults to 1.0.
ethermo: The initial conserved energy quantity. Defaults to 0.0. Will
be non-zero if the thermostat is initialised from a checkpoint file.
"""
super(ThermoSVR,self).__init__(temp,dt,ethermo)
dset(self,"tau",depend_value(value=tau,name='tau'))
dset(self,"et",
depend_value(name="et",func=self.get_et,
dependencies=[dget(self,"tau"), dget(self,"dt")]))
dset(self,"K",
depend_value(name="K",func=self.get_K, dependencies=[dget(self,"temp")]))
def step(self):
"""Updates the bound momentum vector with a stochastic velocity rescaling
thermostat. See G Bussi, D Donadio, M Parrinello,
Journal of Chemical Physics 126, 014101 (2007)
"""
K = np.dot(depstrip(self.p),depstrip(self.p)/depstrip(self.m))*0.5
# rescaling is un-defined if the KE is zero
if K == 0.0:
return
# gets the stochastic term (basically a Gamma distribution for the kinetic energy)
r1 = self.prng.g
if (self.ndof-1)%2 == 0:
rg = 2.0*self.prng.gamma((self.ndof-1)/2)
else:
rg = 2.0*self.prng.gamma((self.ndof-2)/2) + self.prng.g**2
alpha2 = self.et + self.K/K*(1 - self.et)*(r1**2 + rg) + 2.0*r1*np.sqrt(self.K/K*self.et*(1 - self.et))
alpha = np.sqrt(alpha2)
if (r1 + np.sqrt(2*K/self.K*self.et/(1 - self.et))) < 0:
alpha *= -1
self.ethermo += K*(1 - alpha2)
self.p *= alpha
class ThermoPILE_G(ThermoPILE_L):
"""Represents a PILE thermostat with a global centroid thermostat.
Simply replaces the Langevin thermostat for the centroid normal mode with
a global velocity rescaling thermostat.
"""
def __init__(self, temp = 1.0, dt = 1.0, tau = 1.0, ethermo=0.0, scale = 1.0):
"""Initialises ThermoPILE_G.
Args:
temp: The simulation temperature. Defaults to 1.0.
dt: The simulation time step. Defaults to 1.0.
tau: The centroid thermostat damping timescale. Defaults to 1.0.
ethermo: The initial conserved energy quantity. Defaults to 0.0. Will
be non-zero if the thermostat is initialised from a checkpoint file.
scale: A float used to reduce the intensity of the PILE thermostat if
required.
"""
super(ThermoPILE_G,self).__init__(temp,dt,tau,ethermo)
dset(self,"pilescale",depend_value(value=scale,name='pilescale'))
def bind(self, nm=None, prng=None, fixdof=None):
"""Binds the appropriate degrees of freedom to the thermostat.
This takes a beads object with degrees of freedom, and makes its momentum
and mass vectors members of the thermostat. It also then creates the
objects that will hold the data needed in the thermostat algorithms
and the dependency network.
Uses the PILE_L bind interface, with bindcentroid set to false so we can
specify that thermostat separately, by binding a global
thermostat to the centroid mode.
Args:
beads: An optional beads object to take the mass and momentum vectors
from.
prng: An optional pseudo random number generator object. Defaults to
Random().
fixdof: An optional integer which can specify the number of constraints
applied to the system. Defaults to zero.
"""
# first binds as a local PILE, then substitutes the thermostat on the centroid
prev_ethermo = self.ethermo
super(ThermoPILE_G,self).bind(nm=nm,prng=prng,bindcentroid=False, fixdof=fixdof)
#centroid thermostat
self._thermos[0] = ThermoSVR(temp=1, dt=1, tau=1)
t = self._thermos[0]
t.bind(pm=(nm.pnm[0,:],nm.dynm3[0,:]),prng=self.prng, fixdof=fixdof)
deppipe(self,"temp", t, "temp")
deppipe(self,"dt", t, "dt")
deppipe(self,"tau", t, "tau")
dget(self,"ethermo").add_dependency(dget(t,"ethermo"))
# splits any previous ethermo between the thermostats, and finishes to bind ethermo to the sum function
for t in self._thermos:
t.ethermo = prev_ethermo/nm.nbeads
dget(self,"ethermo")._func = self.get_ethermo;
class ThermoGLE(Thermostat):
"""Represents a GLE thermostat.
This is similar to a langevin thermostat, in that it uses Gaussian random
numbers to simulate a heat bath acting on the system, but simulates a
non-Markovian system by using a Markovian formulation in an extended phase
space. This allows for a much greater degree of flexibility, and this
thermostat, properly fitted, can give the an approximation to the correct
quantum ensemble even for a classical, 1-bead simulation. More reasonably,
using this thermostat allows for a far smaller number of replicas of the
system to be used, as the convergence of the properties
of the system is accelerated with respect to number of beads when PI+GLE
are used in combination. (See M. Ceriotti, D. E. Manolopoulos, M. Parinello,
J. Chem. Phys. 134, 084104 (2011)).
Attributes:
ns: The number of auxilliary degrees of freedom.
s: An array holding all the momenta, including the ones for the
auxilliary degrees of freedom.
Depend objects:
A: Drift matrix giving the damping time scales for all the different
degrees of freedom.
C: Static covariance matrix.
Satisfies A.C + C.transpose(A) = B.transpose(B), where B is the
diffusion matrix, giving the strength of the coupling of the system
with the heat bath, and thus the size of the stochastic
contribution of the thermostat.
T: Matrix for the diffusive contribution of the thermostat, i.e. the
drift back towards equilibrium. Depends on A and the time step.
S: Matrix for the stochastic contribution of the thermostat, i.e.
the uncorrelated Gaussian noise. Depends on C and T.
"""
def get_T(self):
"""Calculates the matrix for the overall drift of the velocities."""
return matrix_exp(-0.5*self.dt*self.A)
def get_S(self):
"""Calculates the matrix for the coloured noise."""
SST = Constants.kb*(self.C - np.dot(self.T,np.dot(self.C,self.T.T)))
# Uses a symetric decomposition rather than Cholesky, since it is more stable
return root_herm(SST)
def get_C(self):
"""Calculates C from temp (if C is not set explicitly)"""
rC = np.identity(self.ns + 1,float)*self.temp
return rC[:]
def __init__(self, temp = 1.0, dt = 1.0, A = None, C = None, ethermo=0.0):
"""Initialises ThermoGLE.
Args:
temp: The simulation temperature. Defaults to 1.0.
dt: The simulation time step. Defaults to 1.0.
A: An optional matrix giving the drift matrix. Defaults to a single
value of 1.0.
C: An optional matrix giving the covariance matrix. Defaults to an
identity matrix times temperature with the same dimensions as the
total number of degrees of freedom in the system.
ethermo: The initial heat energy transferred to the bath.
Defaults to 0.0. Will be non-zero if the thermostat is
initialised from a checkpoint file.
"""
super(ThermoGLE,self).__init__(temp,dt,ethermo)
if A is None:
A = np.identity(1,float)
dset(self,"A",depend_value(value=A.copy(),name='A'))
self.ns = len(self.A) - 1;
# now, this is tricky. if C is taken from temp, then we want it to be updated
# as a depend of temp. Otherwise, we want it to be an independent beast.
if C is None:
C = np.identity(self.ns+1,float)*self.temp
dset(self,"C",
depend_value(name='C', func=self.get_C,
dependencies=[dget(self,"temp")]))
else:
dset(self,"C",depend_value(value=C.copy(),name='C'))
dset(self,"T",
depend_value(name="T",func=self.get_T,
dependencies=[dget(self,"A"), dget(self,"dt")]))
dset(self,"S",
depend_value(name="S",func=self.get_S,
dependencies=[dget(self,"C"), dget(self,"T")]))
self.s = np.zeros(0)
def bind(self, beads=None, atoms=None, pm=None, prng=None, fixdof=None):
"""Binds the appropriate degrees of freedom to the thermostat.
This takes an object with degrees of freedom, and makes their momentum
and mass vectors members of the thermostat. It also then creates the
objects that will hold the data needed in the thermostat algorithms
and the dependency network.
Args:
beads: An optional beads object to take the mass and momentum vectors
from.
atoms: An optional atoms object to take the mass and momentum vectors
from.
pm: An optional tuple containing a single momentum value and its
conjugate mass.
prng: An optional pseudo random number generator object. Defaults to
Random().
fixdof: An optional integer which can specify the number of constraints
applied to the system. Defaults to zero.
Raises:
TypeError: Raised if no appropriate degree of freedom or object
containing a momentum vector is specified for
the thermostat to couple to.
"""
super(ThermoGLE,self).bind(beads,atoms,pm,prng,fixdof)
# allocates, initializes or restarts an array of s's
if self.s.shape != (self.ns + 1, len(dget(self,"m"))):
if len(self.s) > 0:
warning("Mismatch in GLE s array size on restart, will reinitialise to free particle.", verbosity.low)
self.s = np.zeros((self.ns + 1, len(dget(self,"m"))))
# Initializes the s vector in the free-particle limit
info(" GLE additional DOFs initialised to the free-particle limit.", verbosity.low)
SC = stab_cholesky(self.C*Constants.kb)
self.s[:] = np.dot(SC, self.prng.gvec(self.s.shape))
else:
info("GLE additional DOFs initialised from input.", verbosity.medium)
def step(self):
"""Updates the bound momentum vector with a GLE thermostat"""
p = depstrip(self.p).copy()
self.s[0,:] = self.p/self.sm
self.ethermo += np.dot(self.s[0],self.s[0])*0.5
self.s[:] = np.dot(self.T,self.s) + np.dot(self.S,self.prng.gvec(self.s.shape))
self.ethermo -= np.dot(self.s[0],self.s[0])*0.5
self.p = self.s[0]*self.sm
class ThermoNMGLE(Thermostat):
"""Represents a 'normal-modes' GLE thermostat.
An extension to the GLE thermostat which is applied in the
normal modes representation, and which allows to use a different
GLE for each normal mode
Attributes:
ns: The number of auxilliary degrees of freedom.
nb: The number of beads.
s: An array holding all the momenta, including the ones for the
auxilliary degrees of freedom.
Depend objects:
A: Drift matrix giving the damping time scales for all the different
degrees of freedom (must contain nb terms).
C: Static covariance matrix.
Satisfies A.C + C.transpose(A) = B.transpose(B), where B is the
diffusion matrix, giving the strength of the coupling of the system
with the heat bath, and thus the size of the stochastic
contribution of the thermostat.
"""
def get_C(self):
"""Calculates C from temp (if C is not set explicitely)."""
rv = np.ndarray((self.nb, self.ns+1, self.ns+1), float)
for b in range(0,self.nb):
rv[b] = np.identity(self.ns + 1,float)*self.temp
return rv[:]
def __init__(self, temp = 1.0, dt = 1.0, A = None, C = None, ethermo=0.0):
"""Initialises ThermoGLE.
Args:
temp: The simulation temperature. Defaults to 1.0.
dt: The simulation time step. Defaults to 1.0.
A: An optional matrix giving the drift matrix. Defaults to a single
value of 1.0.
C: An optional matrix giving the covariance matrix. Defaults to an
identity matrix times temperature with the same dimensions as the
total number of degrees of freedom in the system.
ethermo: The initial heat energy transferred to the bath.
Defaults to 0.0. Will be non-zero if the thermostat is
initialised from a checkpoint file.
"""
super(ThermoNMGLE,self).__init__(temp,dt,ethermo)
if A is None:
A = np.identity(1,float)
dset(self,"A",depend_value(value=A.copy(),name='A'))
self.nb = len(self.A)
self.ns = len(self.A[0]) - 1;
# now, this is tricky. if C is taken from temp, then we want it to be
# updated as a depend of temp.
# Otherwise, we want it to be an independent beast.
if C is None:
dset(self,"C",depend_value(name='C', func=self.get_C, dependencies=[dget(self,"temp")]))
else:
dset(self,"C",depend_value(value=C.copy(),name='C'))
def bind(self, nm=None, prng=None, fixdof=None):
"""Binds the appropriate degrees of freedom to the thermostat.
This takes an object with degrees of freedom, and makes their momentum
and mass vectors members of the thermostat. It also then creates the
objects that will hold the data needed in the thermostat algorithms
and the dependency network. Actually, this specific thermostat requires
being called on a beads object.
Args:
nm: An optional normal modes object to take the mass and momentum
vectors from.
prng: An optional pseudo random number generator object. Defaults to
Random().
fixdof: An optional integer which can specify the number of constraints
applied to the system. Defaults to zero.
Raises:
TypeError: Raised if no beads object is specified for
the thermostat to couple to.
"""
if nm is None or not type(nm) is NormalModes:
raise TypeError("ThermoNMGLE.bind expects a NormalModes argument to bind to")
if prng is None:
self.prng = Random()
else:
self.prng = prng
if (nm.nbeads != self.nb):
raise IndexError("The parameters in nm_gle options correspond to a bead number "+str(self.nb)+ " which does not match the number of beads in the path" + str(nm.nbeads) )
# allocates, initializes or restarts an array of s's
if self.s.shape != (self.nb, self.ns + 1, nm.natoms *3) :
if len(self.s) > 0:
warning("Mismatch in GLE s array size on restart, will reinitialise to free particle.", verbosity.low)
self.s = np.zeros((self.nb, self.ns + 1, nm.natoms*3))
# Initializes the s vector in the free-particle limit
info(" GLE additional DOFs initialised to the free-particle limit.", verbosity.low)
for b in range(self.nb):
SC = stab_cholesky(self.C[b]*Constants.kb)
self.s[b] = np.dot(SC, self.prng.gvec(self.s[b].shape))
else:
info("GLE additional DOFs initialised from input.", verbosity.medium)
prev_ethermo = self.ethermo
# creates a set of thermostats to be applied to individual normal modes
self._thermos = [ThermoGLE(temp=1, dt=1, A=self.A[b], C=self.C[b]) for b in range(self.nb)]
# must pipe all the dependencies in such a way that values for the nm
# thermostats are automatically updated based on the "master" thermostat
def make_Agetter(k):
return lambda: self.A[k]
def make_Cgetter(k):
return lambda: self.C[k]
it = 0
for t in self._thermos:
t.s = self.s[it] # gets the s's as a slice of self.s
t.bind(pm=(nm.pnm[it,:],nm.dynm3[it,:]), prng=self.prng) # bind thermostat t to the it-th normal mode
# pipes temp and dt
deppipe(self,"temp", t, "temp")
deppipe(self,"dt", t, "dt")
# here we pipe the A and C of individual NM to the "master" arrays
dget(t,"A").add_dependency(dget(self,"A"))
dget(t,"A")._func = make_Agetter(it)
dget(t,"C").add_dependency(dget(self,"C"))
dget(t,"C")._func = make_Cgetter(it)
dget(self,"ethermo").add_dependency(dget(t,"ethermo"))
it += 1
# since the ethermo will be "delegated" to the normal modes thermostats,
# one has to split
# any previously-stored value between the sub-thermostats
for t in self._thermos:
t.ethermo = prev_ethermo/self.nb
dget(self,"ethermo")._func = self.get_ethermo;
def step(self):
"""Updates the thermostat in NM representation by looping over the
individual DOFs.
"""
for t in self._thermos:
t.step()
def get_ethermo(self):
"""Computes the total energy transferred to the heat bath for all the nm
thermostats.
"""
et = 0.0;
for t in self._thermos:
et += t.ethermo
return et
class ThermoNMGLEG(ThermoNMGLE):
"""Represents a 'normal-modes' GLE thermostat + SVR.
An extension to the above NMGLE thermostat which also adds a stochastic velocity
rescaling to the centroid.
Depend objects:
tau: Thermostat damping time scale. Larger values give a less strongly
coupled thermostat.
"""
def __init__(self, temp = 1.0, dt = 1.0, A = None, C = None, tau=1.0, ethermo=0.0):
super(ThermoNMGLEG,self).__init__(temp, dt, A, C, ethermo)
dset(self,"tau",depend_value(value=tau,name='tau'))
def bind(self, nm=None, prng=None, fixdof=None):
"""Binds the appropriate degrees of freedom to the thermostat.
This takes an object with degrees of freedom, and makes their momentum
and mass vectors members of the thermostat. It also then creates the
objects that will hold the data needed in the thermostat algorithms
and the dependency network. Actually, this specific thermostat requires
being called on a beads object.
Args:
nm: An optional normal modes object to take the mass and momentum
vectors from.
prng: An optional pseudo random number generator object. Defaults to
Random().
fixdof: An optional integer which can specify the number of constraints
applied to the system. Defaults to zero.
"""
super(ThermoNMGLEG,self).bind(nm, prng, fixdof)
t = ThermoSVR(self.temp, self.dt, self.tau)
t.bind(pm=(nm.pnm[0,:],nm.dynm3[0,:]), prng=self.prng) # bind global thermostat to centroid
# pipes temp and dt
deppipe(self,"temp", t, "temp")
deppipe(self,"dt", t, "dt")
deppipe(self,"tau", t, "tau")
dget(self,"ethermo").add_dependency(dget(t,"ethermo"))
self._thermos.append(t)

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