Source code for qutip.solver.heom.bofin_baths

"""
This module provides utilities for describing baths when using the HEOM
(hierarchy equations of motion) to model system-bath interactions. See the
``qutip.nonmarkov.bofin_solvers`` module for the associated solver.

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.

The "bath" classes in this module are closely related to the "environment"
classes in the `qutip.core.environment` module. The bath classes were
implemented first, specifically for the HEOM solver. The environment classes,
added later provide additional functionality and are designed to work also with
other QuTiP solvers.

The bath classes are kept partly for backwards compatibility, partly to use as
a "shortcut" when one only wants to use the HEOM solver.

Note that this module also contains the `BathExponent` class, which is used by
the HEOM solver internally and in the result object describing its output.
"""

from qutip.core import data as _data
from qutip.core import environment
from qutip.core.qobj import Qobj

__all__ = [
    "BathExponent",
    "Bath",
    "BosonicBath",
    "DrudeLorentzBath",
    "DrudeLorentzPadeBath",
    "UnderDampedBath",
    "FermionicBath",
    "LorentzianBath",
    "LorentzianPadeBath",
]


def _isequal(Q1, Q2, tol):
    """ Return true if Q1 and Q2 are equal to within the given tolerance. """
    return _data.iszero(_data.sub(Q1.data, Q2.data), tol=tol)


[docs] class BathExponent(environment.CFExponent): """ Represents a single exponent (naively, an excitation mode) within the decomposition of the correlation functions of a bath. This class extends the :class:`CFExponent <qutip.core.environment.CFExponent>` of the environment-module for use with the HEOM solver. In addition to the exponent itself, the `BathExponent` keeps track of the corresponding system coupling operator ``Q``, as well as the parameters ``dim`` and ``sigma_bar_k_offset``. Parameters ---------- type : {"R", "I", "RI", "+", "-"} or ``CFExponent.ExponentType`` The type of bath exponent. "R" and "I" are bosonic bath exponents that appear in the real and imaginary parts of the correlation expansion. "RI" is combined bosonic bath exponent that appears in both the real and imaginary parts of the correlation expansion. The combined exponent has a single ``vk``. The ``ck`` is the coefficient in the real expansion and ``ck2`` is the coefficient in the imaginary expansion. "+" and "-" are fermionic bath exponents. These fermionic bath exponents must specify ``sigma_bar_k_offset`` which specifies the amount to add to ``k`` (the exponent index within the bath of this exponent) to determine the ``k`` of the corresponding exponent with the opposite sign (i.e. "-" or "+"). dim : int or None The dimension (i.e. maximum number of excitations for this exponent). Usually ``2`` for fermionic exponents or ``None`` (i.e. unlimited) for bosonic exponents. Q : Qobj The coupling operator for this excitation mode. vk : complex The frequency of the exponent of the excitation term. ck : complex The coefficient of the excitation term. ck2 : optional, complex For exponents of type "RI" this is the coefficient of the term in the imaginary expansion (and ``ck`` is the coefficient in the real expansion). sigma_bar_k_offset : optional, int For exponents of type "+" this gives the offset (within the list of exponents within the bath) of the corresponding "-" bath exponent. For exponents of type "-" it gives the offset of the corresponding "+" exponent. tag : optional, str, tuple or any other object A label for the exponent (often the name of the bath). It defaults to None. Attributes ---------- fermionic : bool True if the type of the exponent is a Fermionic type (i.e. either "+" or "-") and False otherwise. All of the parameters are also available as attributes. """ types = environment.CFExponent.types def _check_sigma_bar_k_offset(self, type, offset): if type in (self.types["+"], self.types["-"]): if offset is None: raise ValueError( "+ and - type exponents require sigma_bar_k_offset" ) else: if offset is not None: raise ValueError( "Offset of sigma bar (sigma_bar_k_offset) should only be" " specified for + and - type exponents" ) def __init__( self, type, dim, Q, ck, vk, ck2=None, sigma_bar_k_offset=None, tag=None, ): super().__init__(type, ck, vk, ck2, tag) self.dim = dim self.Q = Q self._check_sigma_bar_k_offset(self.type, sigma_bar_k_offset) self.sigma_bar_k_offset = sigma_bar_k_offset def __repr__(self): dims = getattr(self.Q, "dims", None) return ( f"<{self.__class__.__name__} type={self.type.name}" f" dim={self.dim!r}" f" Q.dims={dims!r}" f" ck={self.ck!r} vk={self.vk!r} ck2={self.ck2!r}" f" sigma_bar_k_offset={self.sigma_bar_k_offset!r}" f" fermionic={self.fermionic!r}" f" tag={self.tag!r}>" ) def _can_combine(self, other, rtol, atol): if not super()._can_combine(other, rtol, atol): return False if not _isequal(self.Q, other.Q, tol=atol): return False return True def _combine(self, other): # Assumes can combine was checked return super()._combine(other, dim=None, Q=self.Q)
[docs] class Bath: """ Represents a list of bath expansion exponents. Parameters ---------- exponents : list of :class:`.BathExponent` The exponents of the correlation function describing the bath. """ def __init__(self, exponents): self.exponents = exponents
[docs] class BosonicBath(environment.ExponentialBosonicEnvironment): """ A helper class for constructing a bosonic bath from the expansion coefficients and frequencies for the real and imaginary parts of the bath correlation function. If the correlation functions ``C(t)`` is split into real and imaginary parts:: C(t) = C_real(t) + i * C_imag(t) then:: C_real(t) = sum(ck_real * exp(- vk_real * t)) C_imag(t) = sum(ck_imag * exp(- vk_imag * t)) Defines the coefficients ``ck`` and the frequencies ``vk``. Note that the ``ck`` and ``vk`` may be complex, even through ``C_real(t)`` and ``C_imag(t)`` (i.e. the sum) is real. Parameters ---------- Q : Qobj The coupling operator for the bath. ck_real : list of complex The coefficients of the expansion terms for the real part of the correlation function. The corresponding frequencies are passed as vk_real. vk_real : list of complex The frequencies (exponents) of the expansion terms for the real part of the correlation function. The corresponding ceofficients are passed as ck_real. ck_imag : list of complex The coefficients of the expansion terms in the imaginary part of the correlation function. The corresponding frequencies are passed as vk_imag. vk_imag : list of complex The frequencies (exponents) of the expansion terms for the imaginary part of the correlation function. The corresponding ceofficients are passed as ck_imag. combine : bool, default True Whether to combine exponents with the same frequency (and coupling operator). See :meth:`.ExponentialBosonicEnvironment.combine` for details. tag : optional, str, tuple or any other object A label for the bath exponents (for example, the name of the bath). It defaults to None but can be set to help identify which bath an exponent is from. Notes ----- This class is part of the "bath" API, which is now mirrored by the newer "environment" API. The bath classes are kept in QuTiP for reasons of backwards compatibility and convenience. This class is an extended version of the :class:`.ExponentialBosonicEnvironment`, adding the parameter ``Q``, which is not included in the newer "environment" API. """ def _make_exponent(self, type, ck, vk, ck2=None, tag=None): return BathExponent(type, None, self._Q, ck, vk, ck2, tag=tag) def _check_coup_op(self, Q): if not isinstance(Q, Qobj): raise ValueError("The coupling operator Q must be a Qobj.") def __init__( self, Q, ck_real, vk_real, ck_imag, vk_imag, combine=True, tag=None ): self._check_coup_op(Q) self._Q = Q super().__init__(ck_real, vk_real, ck_imag, vk_imag, combine=combine, tag=tag)
[docs] @classmethod def from_environment(cls, env, Q, dim=None): """ Converts from the "environment" API to the "bath" API. A `BosonicBath` combines the information from an `ExponentialBosonicEnvironment` and a coupling operator. Parameters ---------- env : :class:`.ExponentialBosonicEnvironment` The bath. Q : Qobj The coupling operator for the bath. dim : optional, int or ``None`` (default ``None``) The maximum number of excitations for each exponent. Usually ``None`` (i.e. unlimited). """ bath_exponents = [] for exponent in env.exponents: new_exponent = BathExponent( exponent.type, dim, Q, exponent.ck, exponent.vk, exponent.ck2, None, env.tag ) bath_exponents.append(new_exponent) result = cls(Q, [], [], [], [], tag=env.tag) result.exponents = bath_exponents return result
[docs] class DrudeLorentzBath(BosonicBath): """ A helper class for constructing a Drude-Lorentz bosonic bath from the bath parameters (see parameters below). Parameters ---------- Q : Qobj Operator describing the coupling between system and bath. lam : float Coupling strength. gamma : float Bath spectral density cutoff frequency. T : float Bath temperature. Nk : int Number of exponential terms used to approximate the bath correlation functions. combine : bool, default True Whether to combine exponents with the same frequency (and coupling operator). See :meth:`.ExponentialBosonicEnvironment.combine` for details. tag : optional, str, tuple or any other object A label for the bath exponents (for example, the name of the bath). It defaults to None but can be set to help identify which bath an exponent is from. Notes ----- This class is part of the "bath" API, which is now mirrored by the newer "environment" API. The bath classes are kept in QuTiP for reasons of backwards compatibility and convenience. Creating a `DrudeLorentzBath` is equivalent to creating a :class:`.DrudeLorentzEnvironment`, performing a :meth:`Matsubara <.DrudeLorentzEnvironment.approx_by_matsubara>` approximation, and finally bundling the result together with the coupling operator ``Q`` for convenient use with the HEOM solver. """ def __new__( mcs, Q, lam, gamma, T, Nk, combine=True, tag=None, ): # Basically this makes `DrudeLorentzBath` a function # (Q, lam, ...) -> BosonicBath # but it is made to look like a class because it was a class in the # initial bofin release env = environment.DrudeLorentzEnvironment(T, lam, gamma) matsubara_approx, delta = env.approx_by_matsubara( Nk=Nk, combine=combine, compute_delta=True, tag=tag ) result = BosonicBath.from_environment(matsubara_approx, Q) result.terminator = lambda: ( delta, environment.system_terminator(Q, delta) ) return result
[docs] def terminator(self): """ Return the Matsubara terminator for the bath and the calculated approximation discrepancy. Returns ------- delta: float The approximation discrepancy. That is, the difference between the true correlation function of the Drude-Lorentz bath and the sum of the ``Nk`` exponential terms is approximately ``2 * delta * dirac(t)``, where ``dirac(t)`` denotes the Dirac delta function. terminator : Qobj The Padé terminator -- i.e. a liouvillian term representing the contribution to the system-bath dynamics of all exponential expansion terms beyond ``Nk``. It should be used by adding it to the system liouvillian (i.e. ``liouvillian(H_sys)``). """ # This is only here to keep the API doc ...
[docs] class DrudeLorentzPadeBath(BosonicBath): """ A helper class for constructing a Padé expansion for a Drude-Lorentz bosonic bath from the bath parameters (see parameters below). A Padé approximant is a sum-over-poles expansion (see https://en.wikipedia.org/wiki/Pad%C3%A9_approximant). The application of the Padé method to spectrum decompoisitions is described in "Padé spectrum decompositions of quantum distribution functions and optimal hierarchical equations of motion construction for quantum open systems" [1]. The implementation here follows the approach in the paper. [1] J. Chem. Phys. 134, 244106 (2011); https://doi.org/10.1063/1.3602466 This is an alternative to the :class:`DrudeLorentzBath` which constructs a simpler exponential expansion. Parameters ---------- Q : Qobj Operator describing the coupling between system and bath. lam : float Coupling strength. gamma : float Bath spectral density cutoff frequency. T : float Bath temperature. Nk : int Number of Padé exponentials terms used to approximate the bath correlation functions. combine : bool, default True Whether to combine exponents with the same frequency (and coupling operator). See :meth:`.ExponentialBosonicEnvironment.combine` for details. tag : optional, str, tuple or any other object A label for the bath exponents (for example, the name of the bath). It defaults to None but can be set to help identify which bath an exponent is from. Notes ----- This class is part of the "bath" API, which is now mirrored by the newer "environment" API. The bath classes are kept in QuTiP for reasons of backwards compatibility and convenience. Creating a `DrudeLorentzPadeBath` is equivalent to creating a :class:`.DrudeLorentzEnvironment`, performing a :meth:`Pade <.DrudeLorentzEnvironment.approx_by_pade>` approximation, and finally bundling the result together with the coupling operator ``Q`` for convenient use with the HEOM solver. """ def __new__( mcs, Q, lam, gamma, T, Nk, combine=True, tag=None, ): # See DrudeLorentzBath comment env = environment.DrudeLorentzEnvironment(T, lam, gamma) pade_approx, delta = env.approx_by_pade( Nk=Nk, combine=combine, compute_delta=True, tag=tag ) result = BosonicBath.from_environment(pade_approx, Q) result.terminator = lambda: ( delta, environment.system_terminator(Q, delta) ) return result
[docs] def terminator(self): """ Return the Padé terminator for the bath and the calculated approximation discrepancy. Returns ------- delta: float The approximation discrepancy. That is, the difference between the true correlation function of the Drude-Lorentz bath and the sum of the ``Nk`` exponential terms is approximately ``2 * delta * dirac(t)``, where ``dirac(t)`` denotes the Dirac delta function. terminator : Qobj The Padé terminator -- i.e. a liouvillian term representing the contribution to the system-bath dynamics of all exponential expansion terms beyond ``Nk``. It should be used by adding it to the system liouvillian (i.e. ``liouvillian(H_sys)``). """ # This is only here to keep the API doc ...
[docs] class UnderDampedBath(BosonicBath): """ A helper class for constructing an under-damped bosonic bath from the bath parameters (see parameters below). Parameters ---------- Q : Qobj Operator describing the coupling between system and bath. lam : float Coupling strength. gamma : float Bath spectral density cutoff frequency. w0 : float Bath spectral density resonance frequency. T : float Bath temperature. Nk : int Number of exponential terms used to approximate the bath correlation functions. combine : bool, default True Whether to combine exponents with the same frequency (and coupling operator). See :meth:`.ExponentialBosonicEnvironment.combine` for details. tag : optional, str, tuple or any other object A label for the bath exponents (for example, the name of the bath). It defaults to None but can be set to help identify which bath an exponent is from. Notes ----- This class is part of the "bath" API, which is now mirrored by the newer "environment" API. The bath classes are kept in QuTiP for reasons of backwards compatibility and convenience. Creating an `UnderDampedBath` is equivalent to creating an :class:`.UnderDampedEnvironment`, performing a :meth:`Matsubara <.UnderDampedEnvironment.approx_by_matsubara>` approximation, and finally bundling the result together with the coupling operator ``Q`` for convenient use with the HEOM solver. """ def __new__( mcs, Q, lam, gamma, w0, T, Nk, combine=True, tag=None, ): # See DrudeLorentzBath comment env = environment.UnderDampedEnvironment(T, lam, gamma, w0) matsubara_approx = env.approx_by_matsubara( Nk=Nk, combine=combine, tag=tag ) return BosonicBath.from_environment(matsubara_approx, Q)
[docs] class FermionicBath(environment.ExponentialFermionicEnvironment): """ A helper class for constructing a fermionic bath from the expansion coefficients and frequencies for the ``+`` and ``-`` modes of the bath correlation function. There must be the same number of ``+`` and ``-`` modes and their coefficients must be specified in the same order so that ``ck_plus[i], vk_plus[i]`` are the plus coefficient and frequency corresponding to the minus mode ``ck_minus[i], vk_minus[i]``. In the fermionic case the order in which excitations are created or destroyed is important, resulting in two different correlation functions labelled ``C_plus(t)`` and ``C_plus(t)``:: C_plus(t) = sum(ck_plus * exp(- vk_plus * t)) C_minus(t) = sum(ck_minus * exp(- vk_minus * t)) where the expansions above define the coeffiients ``ck`` and the frequencies ``vk``. Parameters ---------- Q : Qobj The coupling operator for the bath. ck_plus : list of complex The coefficients of the expansion terms for the ``+`` part of the correlation function. The corresponding frequencies are passed as vk_plus. vk_plus : list of complex The frequencies (exponents) of the expansion terms for the ``+`` part of the correlation function. The corresponding ceofficients are passed as ck_plus. ck_minus : list of complex The coefficients of the expansion terms for the ``-`` part of the correlation function. The corresponding frequencies are passed as vk_minus. vk_minus : list of complex The frequencies (exponents) of the expansion terms for the ``-`` part of the correlation function. The corresponding ceofficients are passed as ck_minus. tag : optional, str, tuple or any other object A label for the bath exponents (for example, the name of the bath). It defaults to None but can be set to help identify which bath an exponent is from. Notes ----- This class is part of the "bath" API, which is now mirrored by the newer "environment" API. The bath classes are kept in QuTiP for reasons of backwards compatibility and convenience. This class is an extended version of the :class:`.ExponentialFermionicEnvironment`, adding the parameter ``Q``, which is not included in the newer "environment" API. """ def _check_cks_and_vks(self, ck_plus, vk_plus, ck_minus, vk_minus): lists_provided = super()._check_cks_and_vks( ck_plus, vk_plus, ck_minus, vk_minus) if lists_provided and len(ck_plus) != len(ck_minus): raise ValueError( "The must be the same number of plus and minus exponents" " in the bath, and elements of plus and minus arrays" " should be arranged so that ck_plus[i] is the plus mode" " corresponding to ck_minus[i]." ) return lists_provided def _check_coup_op(self, Q): if not isinstance(Q, Qobj): raise ValueError("The coupling operator Q must be a Qobj.") def __init__(self, Q, ck_plus, vk_plus, ck_minus, vk_minus, tag=None): self._check_cks_and_vks(ck_plus, vk_plus, ck_minus, vk_minus) self._check_coup_op(Q) exponents = [] for ckp, vkp, ckm, vkm in zip(ck_plus, vk_plus, ck_minus, vk_minus): exponents.append(BathExponent( "+", 2, Q, ckp, vkp, sigma_bar_k_offset=1, tag=tag, )) exponents.append(BathExponent( "-", 2, Q, ckm, vkm, sigma_bar_k_offset=-1, tag=tag, )) super().__init__(exponents=exponents, tag=tag)
[docs] @classmethod def from_environment(cls, env, Q, dim=2): """ Converts from the "environment" API to the "bath" API. A `FermionicBath` combines the information from an `ExponentialFermionicEnvironment` and a coupling operator. Note that the "environment" API does not require fermionic exponents to come in pairs. This method will add additional exponents with zero coefficient in order to achieve the same amount of ``+`` and ``-`` exponents. Parameters ---------- env : :class:`.ExponentialFermionicEnvironment` The bath. Q : Qobj The coupling operator for the bath. dim : optional, int or ``None`` (default ``2``) The maximum number of excitations for each exponent. Usually ``2``. """ # make same amount of plus and minus exponents by adding zeros plus_exponents = [] minus_exponents = [] for exponent in env.exponents: if exponent.type == BathExponent.types['+']: plus_exponents.append(exponent) else: minus_exponents.append(exponent) while len(plus_exponents) > len(minus_exponents): minus_exponents.append(environment.CFExponent('-', 0, 0)) while len(minus_exponents) > len(plus_exponents): plus_exponents.append(environment.CFExponent('+', 0, 0)) bath_exponents = [] for expp, expm in zip(plus_exponents, minus_exponents): bath_exponents.append(BathExponent( '+', dim, Q, expp.ck, expp.vk, None, 1, env.tag )) bath_exponents.append(BathExponent( '-', dim, Q, expm.ck, expm.vk, None, -1, env.tag )) result = cls(Q, [], [], [], [], tag=env.tag) result.exponents = bath_exponents return result
[docs] class LorentzianBath(FermionicBath): """ A helper class for constructing a Lorentzian fermionic bath from the bath parameters (see parameters below). .. note:: This Matsubara expansion used in this bath converges very slowly and ``Nk > 20`` may be required to get good convergence. The Padé expansion used by :class:`LorentzianPadeBath` converges much more quickly. Parameters ---------- Q : Qobj Operator describing the coupling between system and bath. gamma : float The coupling strength between the system and the bath. w : float The width of the environment. mu : float The chemical potential of the bath. T : float Bath temperature. Nk : int Number of exponential terms used to approximate the bath correlation functions. tag : optional, str, tuple or any other object A label for the bath exponents (for example, the name of the bath). It defaults to None but can be set to help identify which bath an exponent is from. Notes ----- This class is part of the "bath" API, which is now mirrored by the newer "environment" API. The bath classes are kept in QuTiP for reasons of backwards compatibility and convenience. Creating a `LorentzianBath` is equivalent to creating a :class:`.LorentzianEnvironment`, performing a :meth:`Matsubara <.LorentzianEnvironment.approx_by_matsubara>` approximation, and finally bundling the result together with the coupling operator ``Q`` for convenient use with the HEOM solver. """ def __new__(self, Q, gamma, w, mu, T, Nk, tag=None): # See DrudeLorentzBath comment env = environment.LorentzianEnvironment(T, mu, gamma, w) mats_approx = env.approx_by_matsubara(Nk, tag) return FermionicBath.from_environment(mats_approx, Q)
[docs] class LorentzianPadeBath(FermionicBath): """ A helper class for constructing a Padé expansion for Lorentzian fermionic bath from the bath parameters (see parameters below). A Padé approximant is a sum-over-poles expansion ( see https://en.wikipedia.org/wiki/Pad%C3%A9_approximant). The application of the Padé method to spectrum decompoisitions is described in "Padé spectrum decompositions of quantum distribution functions and optimal hierarchical equations of motion construction for quantum open systems" [1]. The implementation here follows the approach in the paper. [1] J. Chem. Phys. 134, 244106 (2011); https://doi.org/10.1063/1.3602466 This is an alternative to the :class:`LorentzianBath` which constructs a simpler exponential expansion that converges much more slowly in this particular case. Parameters ---------- Q : Qobj Operator describing the coupling between system and bath. gamma : float The coupling strength between the system and the bath. w : float The width of the environment. mu : float The chemical potential of the bath. T : float Bath temperature. Nk : int Number of exponential terms used to approximate the bath correlation functions. tag : optional, str, tuple or any other object A label for the bath exponents (for example, the name of the bath). It defaults to None but can be set to help identify which bath an exponent is from. Notes ----- This class is part of the "bath" API, which is now mirrored by the newer "environment" API. The bath classes are kept in QuTiP for reasons of backwards compatibility and convenience. Creating a `LorentzianPadeBath` is equivalent to creating a :class:`.LorentzianEnvironment`, performing a :meth:`Pade <.LorentzianEnvironment.approx_by_pade>` approximation, and finally bundling the result together with the coupling operator ``Q`` for convenient use with the HEOM solver. """ def __new__(self, Q, gamma, w, mu, T, Nk, tag=None): # See DrudeLorentzBath comment env = environment.LorentzianEnvironment(T, mu, gamma, w) mats_approx = env.approx_by_pade(Nk, tag) return FermionicBath.from_environment(mats_approx, Q)