"""
This module provides solvers for system-bath evoluation using the
HEOM (hierarchy equations of motion).
See https://en.wikipedia.org/wiki/Hierarchical_equations_of_motion for a very
basic introduction to the technique.
The implementation is derived from the BoFiN library (see
https://github.com/tehruhn/bofin) which was itself derived from an earlier
implementation in QuTiP itself.
"""
from copy import deepcopy
import numpy as np
import scipy.sparse as sp
import scipy.integrate
from scipy.sparse.linalg import spsolve
from qutip import settings
from qutip import state_number_enumerate
from qutip.qobj import Qobj
from qutip.qobjevo import QobjEvo
from qutip.superoperator import liouvillian, spre, spost, vec2mat
from qutip.cy.spmatfuncs import cy_ode_rhs
from qutip.solver import Options, Result
from qutip.cy.spconvert import dense2D_to_fastcsr_fmode
from qutip.ui.progressbar import BaseProgressBar, TextProgressBar
from qutip.fastsparse import fast_identity, fast_csr_matrix
from qutip.nonmarkov.bofin_baths import (
BathExponent, DrudeLorentzBath,
)
# Load MKL spsolve if avaiable
if settings.has_mkl:
from qutip._mkl.spsolve import mkl_spsolve
else:
mkl_spsolve = None
[docs]class HierarchyADOs:
"""
A description of ADOs (auxilliary density operators) with the
hierarchical equations of motion.
The list of ADOs is constructed from a list of bath exponents
(corresponding to one or more baths). Each ADO is referred to by a label
that lists the number of "excitations" of each bath exponent. The
level of a label within the hierarchy is the sum of the "excitations"
within the label.
For example the label ``(0, 0, ..., 0)`` represents the density matrix
of the system being solved and is the only 0th level label.
The labels with a single 1, i.e. ``(1, 0, ..., 0)``, ``(0, 1, 0, ... 0)``,
etc. are the 1st level labels.
The second level labels all have either two 1s or a single 2, and so on
for the third and higher levels of the hierarchy.
Parameters
----------
exponents : list of BathExponent
The exponents of the correlation function describing the bath or
baths.
max_depth : int
The maximum depth of the hierarchy (i.e. the maximum sum of
"excitations" in the hierarchy ADO labels or maximum ADO level).
Attributes
----------
exponents : list of BathExponent
The exponents of the correlation function describing the bath or
baths.
max_depth : int
The maximum depth of the hierarchy (i.e. the maximum sum of
"excitations" in the hierarchy ADO labels).
dims : list of int
The dimensions of each exponent within the bath(s).
vk : list of complex
The frequency of each exponent within the bath(s).
ck : list of complex
The coefficient of each exponent within the bath(s).
ck2: list of complex
For exponents of type "RI", the coefficient of the exponent within
the imaginary expansion. For other exponent types, the entry is None.
sigma_bar_k_offset: list of int
For exponents of type "+" or "-" the offset within the list of modes
of the corresponding "-" or "+" exponent. For other exponent types,
the entry is None.
labels: list of tuples
A list of the ADO labels within the hierarchy.
"""
def __init__(self, exponents, max_depth):
self.exponents = exponents
self.max_depth = max_depth
self.dims = [exp.dim or (max_depth + 1) for exp in self.exponents]
self.vk = [exp.vk for exp in self.exponents]
self.ck = [exp.ck for exp in self.exponents]
self.ck2 = [exp.ck2 for exp in self.exponents]
self.sigma_bar_k_offset = [
exp.sigma_bar_k_offset for exp in self.exponents
]
self.labels = list(state_number_enumerate(self.dims, max_depth))
self._label_idx = {s: i for i, s in enumerate(self.labels)}
[docs] def idx(self, label):
"""
Return the index of the ADO label within the list of labels,
i.e. within ``self.labels``.
Parameters
----------
label : tuple
The label to look up.
Returns
-------
int
The index of the label within the list of ADO labels.
"""
return self._label_idx[label]
[docs] def next(self, label, k):
"""
Return the ADO label with one more excitation in the k'th exponent
dimension or ``None`` if adding the excitation would exceed the
dimension or maximum depth of the hierarchy.
Parameters
----------
label : tuple
The ADO label to add an excitation to.
k : int
The exponent to add the excitation to.
Returns
-------
tuple or None
The next label.
"""
if label[k] >= self.dims[k] - 1:
return None
if sum(label) >= self.max_depth:
return None
return label[:k] + (label[k] + 1,) + label[k + 1:]
[docs] def prev(self, label, k):
"""
Return the ADO label with one fewer excitation in the k'th
exponent dimension or ``None`` if the label has no exciations in the
k'th exponent.
Parameters
----------
label : tuple
The ADO label to remove the excitation from.
k : int
The exponent to remove the excitation from.
Returns
-------
tuple or None
The previous label.
"""
if label[k] <= 0:
return None
return label[:k] + (label[k] - 1,) + label[k + 1:]
[docs] def exps(self, label):
"""
Converts an ADO label into a tuple of exponents, with one exponent
for each "excitation" within the label.
The number of exponents returned is always equal to the level of the
label within the hierarchy (i.e. the sum of the indices within the
label).
Parameters
----------
label : tuple
The ADO label to convert to a list of exponents.
Returns
-------
tuple of BathExponent
A tuple of BathExponents.
Examples
--------
``ados.exps((1, 0, 0))`` would return ``[ados.exponents[0]]``
``ados.exps((2, 0, 0))`` would return
``[ados.exponents[0], ados.exponents[0]]``.
``ados.exps((1, 2, 1))`` would return
``[ados.exponents[0], ados.exponents[1], ados.exponents[1], \
ados.exponents[2]]``.
"""
return sum(
((exp,) * n for (n, exp) in zip(label, self.exponents) if n > 0),
(),
)
[docs] def filter(self, level=None, tags=None, dims=None, types=None):
"""
Return a list of ADO labels for ADOs whose "excitations"
match the given patterns.
Each of the filter parameters (tags, dims, types) may be either
unspecified (None) or a list. Unspecified parameters are excluded
from the filtering.
All specified filter parameters must be lists of the same length.
Each position in the lists describes a particular excitation and
any exponent that matches the filters may supply that excitation.
The level of all labels returned is thus equal to the length of
the filter parameter lists.
Within a filter parameter list, items that are None represent
wildcards and match any value of that exponent attribute
Parameters
----------
level : int
The hierarchy depth to return ADOs from.
tags : list of object or None
Filter parameter that matches the ``.tag`` attribute of
exponents.
dims : list of int
Filter parameter that matches the ``.dim`` attribute of
exponents.
types : list of BathExponent types or list of str
Filter parameter that matches the ``.type`` attribute
of exponents. Types may be supplied by name (e.g. "R", "I", "+")
instead of by the actual type (e.g. ``BathExponent.types.R``).
Returns
-------
list of tuple
The ADO label for each ADO whose exponent excitations
(i.e. label) match the given filters or level.
"""
if types is not None:
types = [
t if t is None or isinstance(t, BathExponent.types)
else BathExponent.types[t]
for t in types
]
filters = [("tag", tags), ("type", types), ("dim", dims)]
filters = [(attr, f) for attr, f in filters if f is not None]
n = max((len(f) for _, f in filters), default=0)
if any(len(f) != n for _, f in filters):
raise ValueError(
"The tags, dims and types filters must all be the same length."
)
if n > self.max_depth:
raise ValueError(
f"The maximum depth for the hierarchy is {self.max_depth} but"
f" {n} levels of excitation filters were given."
)
if level is None:
if not filters:
# fast path for when there are no excitation filters
return self.labels[:]
else:
if not filters:
# fast path for when there are no excitation filters
return [label for label in self.labels if sum(label) == level]
if level != n:
raise ValueError(
f"The level parameter is {level} but {n} levels of"
" excitation filters were given."
)
filtered_dims = [1] * len(self.exponents)
for lvl in range(n):
level_filters = [
(attr, f[lvl]) for attr, f in filters
if f[lvl] is not None
]
for j, exp in enumerate(self.exponents):
if any(getattr(exp, attr) != f for attr, f in level_filters):
continue
filtered_dims[j] += 1
filtered_dims[j] = min(self.dims[j], filtered_dims[j])
return [
label for label in state_number_enumerate(filtered_dims, n)
if sum(label) == n
]
[docs]class HierarchyADOsState:
"""
Provides convenient access to the full hierarchy ADO state at a particular
point in time, ``t``.
Parameters
----------
rho : :class:`~qutip.Qobj`
The current state of the system (i.e. the 0th component of the
hierarchy).
ados : :class:`HierarchyADOs`
The description of the hierarchy.
ado_state : numpy.array
The full state of the hierarchy.
Attributes
----------
rho : Qobj
The system state.
In addition, all of the attributes of the hierarchy description,
i.e. ``HierarchyADOs``, are provided directly on this class for
convenience. E.g. one can access ``.labels``, or ``.exponents`` or
call ``.idx(label)`` directly.
See :class:`HierarchyADOs` for a full list of the available attributes
and methods.
"""
def __init__(self, rho, ados, ado_state):
self.rho = rho
self._ado_state = ado_state
self._ados = ados
def __getattr__(self, name):
return getattr(self._ados, name)
[docs]class HEOMSolver:
"""
HEOM solver that supports multiple baths.
The baths must be all either bosonic or fermionic baths.
Parameters
----------
H_sys : QObj, QobjEvo or a list
The system Hamiltonian or Liouvillian specified as either a
:obj:`~qutip.Qobj`, a :obj:`~qutip.QobjEvo`, or a list of elements
that may be converted to a :obj:`~qutip.QobjEvo`.
bath : Bath or list of Bath
A :obj:`Bath` containing the exponents of the expansion of the
bath correlation funcion and their associated coefficients
and coupling operators, or a list of baths.
If multiple baths are given, they must all be either fermionic
or bosonic baths.
max_depth : int
The maximum depth of the heirarchy (i.e. the maximum number of bath
exponent "excitations" to retain).
options : :class:`qutip.solver.Options`
Generic solver options. If set to None the default options will be
used.
progress_bar : None, True or :class:`BaseProgressBar`
Optional instance of BaseProgressBar, or a subclass thereof, for
showing the progress of the solver. If True, an instance of
:class:`TextProgressBar` is used instead.
Attributes
----------
ados : :obj:`HierarchyADOs`
The description of the hierarchy constructed from the given bath
and maximum depth.
"""
def __init__(
self, H_sys, bath, max_depth, options=None, progress_bar=None,
):
self.H_sys = self._convert_h_sys(H_sys)
self.options = Options() if options is None else options
self._is_timedep = isinstance(self.H_sys, QobjEvo)
self._H0 = self.H_sys.to_list()[0] if self._is_timedep else self.H_sys
self._is_hamiltonian = self._H0.type == "oper"
self._L0 = liouvillian(self._H0) if self._is_hamiltonian else self._H0
self._sys_shape = (
self._H0.shape[0] if self._is_hamiltonian
else int(np.sqrt(self._H0.shape[0]))
)
self._sup_shape = self._L0.shape[0]
self._sys_dims = (
self._H0.dims if self._is_hamiltonian
else self._H0.dims[0]
)
self.ados = HierarchyADOs(
self._combine_bath_exponents(bath), max_depth,
)
self._n_ados = len(self.ados.labels)
self._n_exponents = len(self.ados.exponents)
# pre-calculate identity matrix required by _grad_n
self._sId = fast_identity(self._sup_shape)
# pre-calculate superoperators required by _grad_prev and _grad_next:
Qs = [exp.Q for exp in self.ados.exponents]
self._spreQ = [spre(op).data for op in Qs]
self._spostQ = [spost(op).data for op in Qs]
self._s_pre_minus_post_Q = [
self._spreQ[k] - self._spostQ[k] for k in range(self._n_exponents)
]
self._s_pre_plus_post_Q = [
self._spreQ[k] + self._spostQ[k] for k in range(self._n_exponents)
]
self._spreQdag = [spre(op.dag()).data for op in Qs]
self._spostQdag = [spost(op.dag()).data for op in Qs]
self._s_pre_minus_post_Qdag = [
self._spreQdag[k] - self._spostQdag[k]
for k in range(self._n_exponents)
]
self._s_pre_plus_post_Qdag = [
self._spreQdag[k] + self._spostQdag[k]
for k in range(self._n_exponents)
]
if progress_bar is None:
self.progress_bar = BaseProgressBar()
elif progress_bar is True:
self.progress_bar = TextProgressBar()
elif isinstance(progress_bar, BaseProgressBar):
self.progress_bar = progress_bar
else:
raise TypeError(
"progress_bar is not an instance of "
"qutip.ui.BaseProgressBar"
)
self._configure_solver()
def _convert_h_sys(self, H_sys):
""" Process input system Hamiltonian, converting and raising as needed.
"""
if isinstance(H_sys, (Qobj, QobjEvo)):
pass
elif isinstance(H_sys, list):
try:
H_sys = QobjEvo(H_sys)
except Exception as err:
raise ValueError(
"Hamiltonian (H_sys) of type list cannot be converted to"
" QObjEvo"
) from err
else:
raise TypeError(
f"Hamiltonian (H_sys) has unsupported type: {type(H_sys)!r}")
return H_sys
def _combine_bath_exponents(self, bath):
""" Combine the exponents for the specified baths. """
if not isinstance(bath, (list, tuple)):
exponents = bath.exponents
else:
exponents = []
for b in bath:
exponents.extend(b.exponents)
all_bosonic = all(
exp.type in (exp.types.R, exp.types.I, exp.types.RI)
for exp in exponents
)
all_fermionic = all(
exp.type in (exp.types["+"], exp.types["-"])
for exp in exponents
)
if not (all_bosonic or all_fermionic):
raise ValueError(
"Bath exponents are currently restricted to being either"
" all bosonic or all fermionic, but a mixture of bath"
" exponents was given."
)
if not all(exp.Q.dims == exponents[0].Q.dims for exp in exponents):
raise ValueError(
"All bath exponents must have system coupling operators"
" with the same dimensions but a mixture of dimensions"
" was given."
)
return exponents
def _dsuper_list_td(self, t, y, L_list):
""" Auxiliary function for the time-dependent integration. Called every
time step.
"""
L = L_list[0][0]
for n in range(1, len(L_list)):
L = L + L_list[n][0] * L_list[n][1](t)
return L * y
def _grad_n(self, L, he_n):
""" Get the gradient for the hierarchy ADO at level n. """
vk = self.ados.vk
vk_sum = sum(he_n[i] * vk[i] for i in range(len(vk)))
op = L - vk_sum * self._sId
return op
def _grad_prev(self, he_n, k):
""" Get the previous gradient. """
if self.ados.exponents[k].type in (
BathExponent.types.R, BathExponent.types.I,
BathExponent.types.RI
):
return self._grad_prev_bosonic(he_n, k)
elif self.ados.exponents[k].type in (
BathExponent.types["+"], BathExponent.types["-"]
):
return self._grad_prev_fermionic(he_n, k)
else:
raise ValueError(
f"Mode {k} has unsupported type {self.ados.exponents[k].type}")
def _grad_prev_bosonic(self, he_n, k):
if self.ados.exponents[k].type == BathExponent.types.R:
op = (-1j * he_n[k] * self.ados.ck[k]) * (
self._s_pre_minus_post_Q[k]
)
elif self.ados.exponents[k].type == BathExponent.types.I:
op = (-1j * he_n[k] * 1j * self.ados.ck[k]) * (
self._s_pre_plus_post_Q[k]
)
elif self.ados.exponents[k].type == BathExponent.types.RI:
term1 = (he_n[k] * -1j * self.ados.ck[k]) * (
self._s_pre_minus_post_Q[k]
)
term2 = (he_n[k] * self.ados.ck2[k]) * self._s_pre_plus_post_Q[k]
op = term1 + term2
else:
raise ValueError(
f"Unsupported type {self.ados.exponents[k].type}"
f" for exponent {k}"
)
return op
def _grad_prev_fermionic(self, he_n, k):
ck = self.ados.ck
n_excite = sum(he_n)
sign1 = (-1) ** (n_excite + 1)
n_excite_before_m = sum(he_n[:k])
sign2 = (-1) ** (n_excite_before_m)
sigma_bar_k = k + self.ados.sigma_bar_k_offset[k]
if self.ados.exponents[k].type == BathExponent.types["+"]:
op = -1j * sign2 * (
(ck[k] * self._spreQdag[k]) -
(sign1 * np.conj(ck[sigma_bar_k]) * self._spostQdag[k])
)
elif self.ados.exponents[k].type == BathExponent.types["-"]:
op = -1j * sign2 * (
(ck[k] * self._spreQ[k]) -
(sign1 * np.conj(ck[sigma_bar_k]) * self._spostQ[k])
)
else:
raise ValueError(
f"Unsupported type {self.ados.exponents[k].type}"
f" for exponent {k}"
)
return op
def _grad_next(self, he_n, k):
""" Get the previous gradient. """
if self.ados.exponents[k].type in (
BathExponent.types.R, BathExponent.types.I,
BathExponent.types.RI
):
return self._grad_next_bosonic(he_n, k)
elif self.ados.exponents[k].type in (
BathExponent.types["+"], BathExponent.types["-"]
):
return self._grad_next_fermionic(he_n, k)
else:
raise ValueError(
f"Mode {k} has unsupported type {self.ados.exponents[k].type}")
def _grad_next_bosonic(self, he_n, k):
op = -1j * self._s_pre_minus_post_Q[k]
return op
def _grad_next_fermionic(self, he_n, k):
n_excite = sum(he_n)
sign1 = (-1) ** (n_excite + 1)
n_excite_before_m = sum(he_n[:k])
sign2 = (-1) ** (n_excite_before_m)
if self.ados.exponents[k].type == BathExponent.types["+"]:
if sign1 == -1:
op = (-1j * sign2) * self._s_pre_minus_post_Q[k]
else:
op = (-1j * sign2) * self._s_pre_plus_post_Q[k]
elif self.ados.exponents[k].type == BathExponent.types["-"]:
if sign1 == -1:
op = (-1j * sign2) * self._s_pre_minus_post_Qdag[k]
else:
op = (-1j * sign2) * self._s_pre_plus_post_Qdag[k]
else:
raise ValueError(
f"Unsupported type {self.ados.exponents[k].type}"
f" for exponent {k}"
)
return op
def _rhs(self, L):
""" Make the RHS for the HEOM. """
ops = _GatherHEOMRHS(self.ados.idx, block=L.shape[0], nhe=self._n_ados)
for he_n in self.ados.labels:
op = self._grad_n(L, he_n)
ops.add_op(he_n, he_n, op)
for k in range(len(self.ados.dims)):
next_he = self.ados.next(he_n, k)
if next_he is not None:
op = self._grad_next(he_n, k)
ops.add_op(he_n, next_he, op)
prev_he = self.ados.prev(he_n, k)
if prev_he is not None:
op = self._grad_prev(he_n, k)
ops.add_op(he_n, prev_he, op)
return ops.gather()
def _configure_solver(self):
""" Set up the solver. """
RHSmat = self._rhs(self._L0.data)
assert isinstance(RHSmat, sp.csr_matrix)
if self._is_timedep:
# In the time dependent case, we construct the parameters
# for the ODE gradient function _dsuper_list_td under the
# assumption that RHSmat(t) = RHSmat + time dependent terms
# that only affect the diagonal blocks of the RHS matrix.
# This assumption holds because only _grad_n dependents on
# the system Liovillian (and not _grad_prev or _grad_next).
h_identity_mat = sp.identity(self._n_ados, format="csr")
H_list = self.H_sys.to_list()
solver_params = [[RHSmat]]
for idx in range(1, len(H_list)):
temp_mat = sp.kron(
h_identity_mat, liouvillian(H_list[idx][0])
)
solver_params.append([temp_mat, H_list[idx][1]])
solver = scipy.integrate.ode(self._dsuper_list_td)
solver.set_f_params(solver_params)
else:
solver = scipy.integrate.ode(cy_ode_rhs)
solver.set_f_params(RHSmat.data, RHSmat.indices, RHSmat.indptr)
solver.set_integrator(
"zvode",
method=self.options.method,
order=self.options.order,
atol=self.options.atol,
rtol=self.options.rtol,
nsteps=self.options.nsteps,
first_step=self.options.first_step,
min_step=self.options.min_step,
max_step=self.options.max_step,
)
self._ode = solver
self.RHSmat = RHSmat
[docs] def steady_state(
self,
use_mkl=True, mkl_max_iter_refine=100, mkl_weighted_matching=False
):
"""
Compute the steady state of the system.
Parameters
----------
use_mkl : bool, default=False
Whether to use mkl or not. If mkl is not installed or if
this is false, use the scipy splu solver instead.
mkl_max_iter_refine : int
Specifies the the maximum number of iterative refinement steps that
the MKL PARDISO solver performs.
For a complete description, see iparm(8) in
http://cali2.unilim.fr/intel-xe/mkl/mklman/GUID-264E311E-ACED-4D56-AC31-E9D3B11D1CBF.htm.
mkl_weighted_matching : bool
MKL PARDISO can use a maximum weighted matching algorithm to
permute large elements close the diagonal. This strategy adds an
additional level of reliability to the factorization methods.
For a complete description, see iparm(13) in
http://cali2.unilim.fr/intel-xe/mkl/mklman/GUID-264E311E-ACED-4D56-AC31-E9D3B11D1CBF.htm.
Returns
-------
steady_state : Qobj
The steady state density matrix of the system.
steady_ados : :class:`HierarchyADOsState`
The steady state of the full ADO hierarchy. A particular ADO may be
extracted from the full state by calling :meth:`.extract`.
"""
n = self._sys_shape
b_mat = np.zeros(n ** 2 * self._n_ados, dtype=complex)
b_mat[0] = 1.0
L = deepcopy(self.RHSmat)
L = L.tolil()
L[0, 0: n ** 2 * self._n_ados] = 0.0
L = L.tocsr()
L += sp.csr_matrix((
np.ones(n),
(np.zeros(n), [num * (n + 1) for num in range(n)])
), shape=(n ** 2 * self._n_ados, n ** 2 * self._n_ados))
if mkl_spsolve is not None and use_mkl:
L.sort_indices()
solution = mkl_spsolve(
L,
b_mat,
perm=None,
verbose=False,
max_iter_refine=mkl_max_iter_refine,
scaling_vectors=True,
weighted_matching=mkl_weighted_matching,
)
else:
L = L.tocsc()
solution = spsolve(L, b_mat)
data = dense2D_to_fastcsr_fmode(vec2mat(solution[:n ** 2]), n, n)
data = 0.5 * (data + data.H)
steady_state = Qobj(data, dims=self._sys_dims)
solution = solution.reshape((self._n_ados, n, n))
steady_ados = HierarchyADOsState(steady_state, self.ados, solution)
return steady_state, steady_ados
def _convert_e_ops(self, e_ops):
"""
Parse and convert a dictionary or list of e_ops.
Returns
-------
e_ops, expected : tuple
If the input ``e_ops`` was a list or scalar, ``expected`` is a list
with one item for each element of the original e_ops.
If the input ``e_ops`` was a dictionary, ``expected`` is a
dictionary with the same keys.
The output ``e_ops`` is always a dictionary. Its keys are the
keys or indexes for ``expected`` and its elements are the e_ops
functions or callables.
"""
if isinstance(e_ops, (list, dict)):
pass
elif e_ops is None:
e_ops = []
elif isinstance(e_ops, Qobj):
e_ops = [e_ops]
elif callable(e_ops):
e_ops = [e_ops]
else:
try:
e_ops = list(e_ops)
except Exception as err:
raise TypeError(
"e_ops must be an iterable, Qobj or function"
) from err
if isinstance(e_ops, dict):
expected = {k: [] for k in e_ops}
else:
expected = [[] for _ in e_ops]
e_ops = {i: op for i, op in enumerate(e_ops)}
if not all(
callable(op) or isinstance(op, Qobj) for op in e_ops.values()
):
raise TypeError("e_ops must only contain Qobj or functions")
return e_ops, expected
[docs] def run(self, rho0, tlist, e_ops=None, ado_init=False, ado_return=False):
"""
Solve for the time evolution of the system.
Parameters
----------
rho0 : Qobj or HierarchyADOsState or numpy.array
Initial state (:obj:`~qutip.Qobj` density matrix) of the system
if ``ado_init`` is ``False``.
If ``ado_init`` is ``True``, then ``rho0`` should be an
instance of :obj:`~HierarchyADOsState` or a numpy array
giving the initial state of all ADOs. Usually
the state of the ADOs would be determine from a previous call
to ``.run(..., ado_return=True)``. For example,
``result = solver.run(..., ado_return=True)`` could be followed
by ``solver.run(result.ado_states[-1], tlist, ado_init=True)``.
If a numpy array is passed its shape must be
``(number_of_ados, n, n)`` where ``(n, n)`` is the system shape
(i.e. shape of the system density matrix) and the ADOs must be
in the same order as in ``.ados.labels``.
tlist : list
An ordered list of times at which to return the value of the state.
e_ops : Qobj / callable / list / dict / None, optional
A list or dictionary of operators as `Qobj` and/or callable
functions (they can be mixed) or a single operator or callable
function. For an operator ``op``, the result will be computed
using ``(state * op).tr()`` and the state at each time ``t``. For
callable functions, ``f``, the result is computed using
``f(t, ado_state)``. The values are stored in ``expect`` on
(see the return section below).
ado_init: bool, default False
Indicates if initial condition is just the system state, or a
numpy array including all ADOs.
ado_return: bool, default True
Whether to also return as output the full state of all ADOs.
Returns
-------
:class:`qutip.solver.Result`
The results of the simulation run, with the following attributes:
* ``times``: the times ``t`` (i.e. the ``tlist``).
* ``states``: the system state at each time ``t`` (only available
if ``e_ops`` was ``None`` or if the solver option
``store_states`` was set to ``True``).
* ``ado_states``: the full ADO state at each time (only available
if ``ado_return`` was set to ``True``). Each element is an
instance of :class:`HierarchyADOsState`. .
The state of a particular ADO may be extracted from
``result.ado_states[i]`` by calling :meth:`.extract`.
* ``expect``: the value of each ``e_ops`` at time ``t`` (only
available if ``e_ops`` were given). If ``e_ops`` was passed
as a dictionary, then ``expect`` will be a dictionary with
the same keys as ``e_ops`` and values giving the list of
outcomes for the corresponding key.
"""
e_ops, expected = self._convert_e_ops(e_ops)
e_ops_callables = any(
not isinstance(op, Qobj) for op in e_ops.values()
)
n = self._sys_shape
rho_shape = (n, n)
rho_dims = self._sys_dims
hierarchy_shape = (self._n_ados, n, n)
output = Result()
output.solver = "HEOMSolver"
output.times = tlist
if e_ops:
output.expect = expected
if not e_ops or self.options.store_states:
output.states = []
if ado_init:
if isinstance(rho0, HierarchyADOsState):
rho0_he = rho0._ado_state
else:
rho0_he = rho0
if rho0_he.shape != hierarchy_shape:
raise ValueError(
f"ADOs passed with ado_init have shape {rho0_he.shape}"
f"but the solver hierarchy shape is {hierarchy_shape}"
)
rho0_he = rho0_he.reshape(n ** 2 * self._n_ados)
else:
rho0_he = np.zeros([n ** 2 * self._n_ados], dtype=complex)
rho0_he[:n ** 2] = rho0.full().ravel('F')
if ado_return:
output.ado_states = []
solver = self._ode
solver.set_initial_value(rho0_he, tlist[0])
self.progress_bar.start(len(tlist))
for t_idx, t in enumerate(tlist):
self.progress_bar.update(t_idx)
if t_idx != 0:
solver.integrate(t)
if not solver.successful():
raise RuntimeError(
"HEOMSolver ODE integration error. Try increasing"
" the nsteps given in the HEOMSolver options"
" (which increases the allowed substeps in each"
" step between times given in tlist).")
rho = Qobj(
solver.y[:n ** 2].reshape(rho_shape, order='F'),
dims=rho_dims,
)
if self.options.store_states or not e_ops:
output.states.append(rho)
if ado_return or e_ops_callables:
ado_state = HierarchyADOsState(
rho, self.ados, solver.y.reshape(hierarchy_shape)
)
if ado_return:
output.ado_states.append(ado_state)
for e_key, e_op in e_ops.items():
if isinstance(e_op, Qobj):
e_result = (rho * e_op).tr()
else:
e_result = e_op(t, ado_state)
output.expect[e_key].append(e_result)
self.progress_bar.finished()
return output
[docs]class HSolverDL(HEOMSolver):
"""
A helper class for creating an :class:`HEOMSolver` that is backwards
compatible with the ``HSolverDL`` provided in ``qutip.nonmarkov.heom``
in QuTiP 4.6 and below.
See :class:`HEOMSolver` and :class:`DrudeLorentzBath` for more
descriptions of the underlying solver and bath construction.
An exact copy of the QuTiP 4.6 HSolverDL is provided in
``qutip.nonmarkov.dlheom_solver`` for cases where the functionality of
the older solver is required. The older solver will be completely
removed in QuTiP 5.
.. note::
Unlike the version of ``HSolverDL`` in QuTiP 4.6, this solver
supports supplying a time-dependent or Liouvillian ``H_sys``.
.. note::
For compatibility with ``HSolverDL`` in QuTiP 4.6 and below, the
parameter ``N_exp`` specifying the number of exponents to keep in
the expansion of the bath correlation function is one more than
the equivalent ``Nk`` used in the :class:`DrudeLorentzBath`. I.e.,
``Nk = N_exp - 1``. The ``Nk`` parameter in the
:class:`DrudeLorentzBath` does not count the zeroeth exponent in
order to better match common usage in the literature.
.. note::
The ``stats`` and ``renorm`` arguments accepted in QuTiP 4.6 and below
are no longer supported.
Parameters
----------
H_sys : Qobj or QobjEvo or list
The system Hamiltonian or Liouvillian. See :class:`HEOMSolver` for
a complete description.
coup_op : Qobj
Operator describing the coupling between system and bath.
See parameter ``Q`` in :class:`BosonicBath` for a complete description.
coup_strength : float
Coupling strength. Referred to as ``lam`` in :class:`DrudeLorentzBath`.
temperature : float
Bath temperature. Referred to as ``T`` in :class:`DrudeLorentzBath`.
N_cut : int
The maximum depth of the hierarchy. See ``max_depth`` in
:class:`HEOMSolver` for a full description.
N_exp : int
Number of exponential terms used to approximate the bath correlation
functions. The equivalent ``Nk`` in :class:`DrudeLorentzBath` is one
less than ``N_exp`` (see note above).
cut_freq : float
Bath spectral density cutoff frequency. Referred to as ``gamma`` in
:class:`DrudeLorentzBath`.
bnd_cut_approx : bool
Use boundary cut off approximation. If true, the Matsubara
terminator is added to the system Liouvillian (and H_sys is
promoted to a Liouvillian if it was a Hamiltonian).
options : :class:`qutip.solver.Options`
Generic solver options.
If set to None the default options will be used.
progress_bar : None, True or :class:`BaseProgressBar`
Optional instance of BaseProgressBar, or a subclass thereof, for
showing the progress of the solver. If True, an instance of
:class:`TextProgressBar` is used instead.
combine : bool, default True
Whether to combine exponents with the same frequency (and coupling
operator). See :meth:`BosonicBath.combine` for details.
"""
def __init__(
self, H_sys, coup_op, coup_strength, temperature,
N_cut, N_exp, cut_freq, bnd_cut_approx=False, options=None,
progress_bar=None, combine=True,
):
bath = DrudeLorentzBath(
Q=coup_op,
lam=coup_strength,
gamma=cut_freq,
Nk=N_exp - 1,
T=temperature,
combine=combine,
)
if bnd_cut_approx:
# upgrade H_sys to a Liouvillian if needed and add the
# bath terminator
H_sys = self._convert_h_sys(H_sys)
is_timedep = isinstance(H_sys, QobjEvo)
H0 = H_sys.to_list()[0] if is_timedep else H_sys
is_hamiltonian = H0.type == "oper"
if is_hamiltonian:
H_sys = liouvillian(H_sys)
_, terminator = bath.terminator()
H_sys = H_sys + terminator
super().__init__(
H_sys, bath=bath, max_depth=N_cut, options=options,
progress_bar=progress_bar,
)
# store input parameters as attributes for politeness and compatibility
# with HSolverDL in QuTiP 4.6 and below.
self.coup_strength = coup_strength
self.cut_freq = cut_freq
self.temperature = temperature
self.N_exp = N_exp
self.bnd_cut_approx = bnd_cut_approx
class _GatherHEOMRHS:
""" A class for collecting elements of the right-hand side matrix
of the HEOM.
Parameters
----------
f_idx: function(he_state) -> he_idx
A function that returns the index of a hierarchy state
(i.e. an ADO label).
block : int
The size of a single ADO Liovillian operator in the hierarchy.
nhe : int
The number of ADOs in the hierarchy.
"""
def __init__(self, f_idx, block, nhe):
self._block = block
self._nhe = nhe
self._f_idx = f_idx
self._ops = []
def add_op(self, row_he, col_he, op):
""" Add an block operator to the list. """
self._ops.append(
(self._f_idx(row_he), self._f_idx(col_he), op)
)
def gather(self):
""" Create the HEOM liouvillian from a sorted list of smaller (fast) CSR
matrices.
.. note::
The list of operators contains tuples of the form
``(row_idx, col_idx, op)``. The row_idx and col_idx give the
*block* row and column for each op. An operator with
block indices ``(N, M)`` is placed at position
``[N * block: (N + 1) * block, M * block: (M + 1) * block]``
in the output matrix.
Returns
-------
rhs : :obj:`qutip.fastsparse.fast_csr_matrix`
A combined matrix of shape ``(block * nhe, block * ne)``.
"""
block = self._block
nhe = self._nhe
ops = self._ops
shape = (block * nhe, block * nhe)
if not ops:
return sp.csr_matrix(shape, dtype=np.complex128)
ops.sort()
nnz = sum(op.nnz for _, _, op in ops)
indptr = np.zeros(shape[0] + 1, dtype=np.int32)
indices = np.zeros(nnz, dtype=np.int32)
data = np.zeros(nnz, dtype=np.complex128)
end = 0
op_idx = 0
op_len = len(ops)
for row_idx in range(nhe):
prev_op_idx = op_idx
while op_idx < op_len:
if ops[op_idx][0] != row_idx:
break
op_idx += 1
row_ops = ops[prev_op_idx: op_idx]
rowpos = row_idx * block
for op_row in range(block):
for _, col_idx, op in row_ops:
colpos = col_idx * block
op_row_start = op.indptr[op_row]
op_row_end = op.indptr[op_row + 1]
op_row_len = op_row_end - op_row_start
if op_row_len == 0:
continue
indices[end: end + op_row_len] = (
op.indices[op_row_start: op_row_end] + colpos
)
data[end: end + op_row_len] = (
op.data[op_row_start: op_row_end]
)
end += op_row_len
indptr[rowpos + op_row + 1] = end
return fast_csr_matrix(
(data, indices, indptr), shape=shape, dtype=np.complex128,
)