Add qml.commutator function

doc/releases/changelog-dev.md

@@ -39,6 +39,37 @@
   is now strictly faster for jax.
   [(#4963)](https://github.com/PennyLaneAI/pennylane/pull/4963)
 
+* New `qml.commutator` function that allows to compute commutators between
+  `qml.operation.Operator`, `qml.pauli.PauliWord` and `qml.pauli.PauliSentence` instances.
+  [(#5051)](https://github.com/PennyLaneAI/pennylane/pull/5051)
+
+  Basic usage with PennyLane operators.
+
+  ```pycon
+  >>> qml.commutator(qml.PauliX(0), qml.PauliY(0))
+  2j*(PauliZ(wires=[0]))
+  ```
+
+  We can return a `PauliSentence` instance by setting `pauli=True`.
+
+  ```pycon
+  >>> op1 = qml.PauliX(0) @ qml.PauliX(1)
+  >>> op2 = qml.PauliY(0) + qml.PauliY(1)
+  >>> qml.commutator(op1, op2, pauli=True)
+  2j * X(1) @ Z(0)
+  + 2j * Z(1) @ X(0)
+  ```
+
+  We can also input `PauliWord` and `PauliSentence` instances.
+
+  ```pycon
+  >>> op1 = PauliWord({0:"X", 1:"X"})
+  >>> op2 = PauliWord({0:"Y"}) + PauliWord({1:"Y"})
+  >>> qml.commutator(op1, op2, pauli=True)
+  2j * Z(0) @ X(1)
+  + 2j * X(0) @ Z(1)
+  ```
+
 <h3>Improvements 🛠</h3>
 
 * `device_vjp` can now be used with normal Tensorflow. Support has not yet been added

pennylane/__init__.py

@@ -112,6 +112,8 @@
     matrix,
     simplify,
     iterative_qpe,
+    commutator,
+    comm,
 )
 from pennylane.optimize import *
 from pennylane.vqe import ExpvalCost

pennylane/ops/functions/__init__.py

@@ -33,9 +33,12 @@
     ~matrix
     ~simplify
     ~iterative_qpe
+    ~commutator
+    ~comm
 
 """
 from .bind_new_parameters import bind_new_parameters
+from .commutator import commutator, comm
 from .dot import dot
 from .eigvals import eigvals
 from .equal import equal

pennylane/ops/functions/commutator.py

@@ -0,0 +1,113 @@
+# Copyright 2024 Xanadu Quantum Technologies Inc.
+
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+
+#     http://www.apache.org/licenses/LICENSE-2.0
+
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.
+"""
+This file contains the implementation of the commutator function in PennyLane
+"""
+import pennylane as qml
+from pennylane.pauli import PauliWord, PauliSentence
+
+
+def commutator(op1, op2, pauli=False):
+    r"""Compute commutator between two operators in PennyLane
+
+    .. math:: [O_1, O_2] = O_1 O_2 - O_2 O_1
+
+    Args:
+        op1 (Union[Operator, PauliWord, PauliSentence]): First operator
+        op2 (Union[Operator, PauliWord, PauliSentence]): Second operator
+        pauli (bool): When ``True``, all results are passed as a ``PauliSentence`` instance. Else, results are always returned as ``Operator`` instances.
+
+    Returns:
+        ~Operator or ~PauliSentence: The commutator
+
+    **Examples**
+
+    You can compute commutators between operators in PennyLane.
+
+    >>> qml.commutator(qml.PauliX(0), qml.PauliY(0))
+    2j*(PauliZ(wires=[0]))
+
+    >>> op1 = qml.PauliX(0) @ qml.PauliX(1)
+    >>> op2 = qml.PauliY(0) @ qml.PauliY(1)
+    >>> qml.commutator(op1, op2)
+    0*(Identity(wires=[0, 1]))
+
+    We can return a :class:`~PauliSentence` instance by setting ``pauli=True``.
+
+    >>> op1 = qml.PauliX(0) @ qml.PauliX(1)
+    >>> op2 = qml.PauliY(0) + qml.PauliY(1)
+    >>> qml.commutator(op1, op2, pauli=True)
+    2j * X(1) @ Z(0)
+    + 2j * Z(1) @ X(0)
+
+    We can also input :class:`~PauliWord` and :class:`~PauliSentence` instances.
+
+    >>> op1 = PauliWord({0:"X", 1:"X"})
+    >>> op2 = PauliWord({0:"Y"}) + PauliWord({1:"Y"})
+    >>> qml.commutator(op1, op2, pauli=True)
+    2j * Z(0) @ X(1)
+    + 2j * X(0) @ Z(1)
+
+    Note that when ``pauli=False``, even if Pauli operators are used
+    as inputs, ``qml.commutator`` returns Operators.
+
+    >>> qml.commutator(op1, op2, pauli=True)
+    (2j*(PauliX(wires=[1]) @ PauliZ(wires=[0]))) + (2j*(PauliZ(wires=[1]) @ PauliX(wires=[0])))
+
+    .. details::
+        :title: Usage Details
+
+        The input and result of ``qml.commutator`` is not recorded in a tape context (and inside a :class:`~QNode`).
+
+        .. code-block::python3
+
+            with qml.tape.QuantumTape() as tape:
+                a = qml.PauliX(0)      # gets recorded
+                b = PauliWord({0:"Y"}) # does not get recorded
+                comm = qml.commutator(a, b) # does not get recorded
+
+        In this example, we obtain ``tape.operations = [qml.PauliX(0)]``. When desired, we can still record the result of
+        the commutator by using :func:`~apply`, i.e. ``qml.apply(comm)`` inside the recording context.
+
+        A peculiarity worth repeating is how in a recording context every created operator is recorded.
+
+        .. code-block::python3
+
+            with qml.tape.QuantumTape() as tape:
+                comm = qml.commutator(qml.PauliX(0), qml.PauliY(0))
+
+        In this example, both :class:`~PauliX` and :class:`PauliY` get recorded because they were created inside the
+        recording context. To avoid this, create the input to ``qml.commutator`` outside the recording context / qnode
+        or insert an extra ``stop_recording()`` context (see :class:`~QueuingManager`).
+
+    """
+    if pauli:
+        if not isinstance(op1, PauliSentence):
+            op1 = qml.pauli.pauli_sentence(op1)
+        if not isinstance(op2, PauliSentence):
+            op2 = qml.pauli.pauli_sentence(op2)
+        return op1 @ op2 - op2 @ op1
+
+    with qml.QueuingManager.stop_recording():
+        if isinstance(op1, (PauliWord, PauliSentence)):
+            op1 = op1.operation()
+        if isinstance(op2, (PauliWord, PauliSentence)):
+            op2 = op2.operation()
+
+        res = qml.sum(qml.prod(op1, op2), qml.s_prod(-1.0, qml.prod(op2, op1)))
+        res = res.simplify()
+    return res
+
+
+comm = commutator  # Slightly shorter alias

pennylane/ops/functions/equal.py

@@ -269,7 +269,6 @@ def _equal_operators(
 # pylint: disable=unused-argument, protected-access
 def _equal_prod_and_sum(op1: CompositeOp, op2: CompositeOp, **kwargs):
     """Determine whether two Prod or Sum objects are equal"""
-
     if len(op1.operands) != len(op2.operands):
         return False
 

pennylane/pauli/conversion.py

@@ -340,6 +340,13 @@ def pauli_sentence(op):
     Returns:
         .PauliSentence: the PauliSentence representation of an arithmetic operator or Hamiltonian
     """
+
+    if isinstance(op, PauliWord):
+        return PauliSentence({op: 1.0})
+
+    if isinstance(op, PauliSentence):
+        return op
+
     if (ps := op.pauli_rep) is not None:
         return ps