Clean up Device.batch_transform to use split_non_commuting

doc/releases/changelog-dev.md

@@ -115,6 +115,7 @@
 * `qml.transforms.split_non_commuting` can now handle circuits containing measurements of multi-term observables.
   [(#5729)](https://github.com/PennyLaneAI/pennylane/pull/5729)
   [(#5853)](https://github.com/PennyLaneAI/pennylane/pull/5838)
+  [(#5828)](https://github.com/PennyLaneAI/pennylane/pull/5828)
   [(#5869)](https://github.com/PennyLaneAI/pennylane/pull/5869)
 
 * The qchem module has dedicated functions for calling `pyscf` and `openfermion` backends. The

pennylane/_device.py

@@ -26,15 +26,11 @@
 
 import pennylane as qml
 from pennylane.measurements import (
-    CountsMP,
     Expectation,
-    ExpectationMP,
     MeasurementProcess,
     MidMeasureMP,
     Probability,
-    ProbabilityMP,
     Sample,
-    SampleMP,
     ShadowExpvalMP,
     State,
     Variance,
@@ -738,79 +734,92 @@ def batch_transform(self, circuit: QuantumTape):
             the sequence of circuits to be executed, and a post-processing function
             to be applied to the list of evaluated circuit results.
         """
-        supports_hamiltonian = self.supports_observable("Hamiltonian")
-        supports_sum = self.supports_observable("Sum")
+
+        def null_postprocess(results):
+            return results[0]
+
         finite_shots = self.shots is not None
-        grouping_known = all(
-            obs.grouping_indices is not None
-            for obs in circuit.observables
-            if isinstance(obs, (Hamiltonian, LinearCombination))
+        has_shadow = any(isinstance(m, ShadowExpvalMP) for m in circuit.measurements)
+        is_analytic_or_shadow = not finite_shots or has_shadow
+        all_obs_usable = self._all_multi_term_obs_supported(circuit)
+        exists_multi_term_obs = any(
+            isinstance(m.obs, (Hamiltonian, Sum, Prod, SProd)) for m in circuit.measurements
         )
-        # device property present in braket plugin
-        use_grouping = getattr(self, "use_grouping", True)
-
-        hamiltonian_in_obs = any(
-            isinstance(obs, (Hamiltonian, LinearCombination)) for obs in circuit.observables
+        has_overlapping_wires = len(circuit.obs_sharing_wires) > 0
+        single_hamiltonian = len(circuit.measurements) == 1 and isinstance(
+            circuit.measurements[0].obs, (Hamiltonian, Sum)
         )
-
-        expval_sum_or_prod_in_obs = any(
-            isinstance(m.obs, (Sum, Prod, SProd)) and isinstance(m, ExpectationMP)
-            for m in circuit.measurements
+        single_hamiltonian_with_grouping_known = (
+            single_hamiltonian and circuit.measurements[0].obs.grouping_indices is not None
         )
 
-        is_shadow = any(isinstance(m, ShadowExpvalMP) for m in circuit.measurements)
+        if not getattr(self, "use_grouping", True) and single_hamiltonian and all_obs_usable:
+            # Special logic for the braket plugin
+            circuits = [circuit]
+            processing_fn = null_postprocess
 
-        hamiltonian_unusable = not supports_hamiltonian or (finite_shots and not is_shadow)
+        elif not exists_multi_term_obs and not has_overlapping_wires:
+            circuits = [circuit]
+            processing_fn = null_postprocess
 
-        if hamiltonian_in_obs and (hamiltonian_unusable or (use_grouping and grouping_known)):
-            # If the observable contains a Hamiltonian and the device does not
-            # support Hamiltonians, or if the simulation uses finite shots, or
-            # if the Hamiltonian explicitly specifies an observable grouping,
-            # split tape into multiple tapes of diagonalizable known observables.
-            try:
-                circuits, hamiltonian_fn = qml.transforms.hamiltonian_expand(circuit, group=False)
-            except ValueError:
-                circuits, hamiltonian_fn = qml.transforms.sum_expand(circuit)
+        elif is_analytic_or_shadow and all_obs_usable and not has_overlapping_wires:
+            circuits = [circuit]
+            processing_fn = null_postprocess
 
-        elif expval_sum_or_prod_in_obs and not is_shadow and not supports_sum:
-            circuits, hamiltonian_fn = qml.transforms.sum_expand(circuit)
+        elif single_hamiltonian_with_grouping_known:
 
-        elif (
-            len(circuit.obs_sharing_wires) > 0
-            and not hamiltonian_in_obs
-            and all(
-                not isinstance(m, (SampleMP, ProbabilityMP, CountsMP)) for m in circuit.measurements
-            )
-        ):
-            # Check for case of non-commuting terms and that there are no Hamiltonians
-            # TODO: allow for Hamiltonians in list of observables as well.
-            circuits, hamiltonian_fn = qml.transforms.split_non_commuting(circuit)
+            # Use qwc grouping if the circuit contains a single measurement of a
+            # Hamiltonian/Sum with grouping indices already calculated.
+            circuits, processing_fn = qml.transforms.split_non_commuting(circuit, "qwc")
 
-        else:
-            # otherwise, return the output of an identity transform
-            circuits = [circuit]
+        elif any(isinstance(m.obs, (Hamiltonian, LinearCombination)) for m in circuit.measurements):
 
-            def hamiltonian_fn(res):
-                return res[0]
+            # Otherwise, use wire-based grouping if the circuit contains a Hamiltonian
+            # that is potentially very large.
+            circuits, processing_fn = qml.transforms.split_non_commuting(circuit, "wires")
 
-        # Check whether the circuit was broadcasted (then the Hamiltonian-expanded
-        # ones will be as well) and whether broadcasting is supported
+        else:
+            circuits, processing_fn = qml.transforms.split_non_commuting(circuit)
+
+        # Check whether the circuit was broadcasted and whether broadcasting is supported
         if circuit.batch_size is None or self.capabilities().get("supports_broadcasting"):
             # If the circuit wasn't broadcasted or broadcasting is supported, no action required
-            return circuits, hamiltonian_fn
+            return circuits, processing_fn
 
         # Expand each of the broadcasted Hamiltonian-expanded circuits
         expanded_tapes, expanded_fn = qml.transforms.broadcast_expand(circuits)
 
         # Chain the postprocessing functions of the broadcasted-tape expansions and the Hamiltonian
         # expansion. Note that the application order is reversed compared to the expansion order,
-        # i.e. while we first applied `hamiltonian_expand` to the tape, we need to process the
+        # i.e. while we first applied `split_non_commuting` to the tape, we need to process the
         # results from the broadcast expansion first.
         def total_processing(results):
-            return hamiltonian_fn(expanded_fn(results))
+            return processing_fn(expanded_fn(results))
 
         return expanded_tapes, total_processing
 
+    def _all_multi_term_obs_supported(self, circuit):
+        """Check whether all multi-term observables in the circuit are supported."""
+
+        for mp in circuit.measurements:
+
+            if mp.obs is None:
+                # Some measurements are not observable based.
+                continue
+
+            if mp.obs.name == "LinearCombination" and not self.supports_observable("Hamiltonian"):
+                return False
+
+            if mp.obs.name in (
+                "Hamiltonian",
+                "Sum",
+                "Prod",
+                "SProd",
+            ) and not self.supports_observable(mp.obs.name):
+                return False
+
+        return True
+
     @property
     def op_queue(self):
         """The operation queue to be applied.

pennylane/devices/qubit/sampling.py

@@ -103,7 +103,30 @@ def _get_num_executions_for_expval_H(obs):
     indices = obs.grouping_indices
     if indices:
         return len(indices)
-    return sum(int(not isinstance(o, qml.Identity)) for o in obs.terms()[1])
+    return _get_num_wire_groups_for_expval_H(obs)
+
+
+def _get_num_wire_groups_for_expval_H(obs):
+    _, obs_list = obs.terms()
+    wires_list = []
+    added_obs = []
+    num_groups = 0
+    for o in obs_list:
+        if o in added_obs:
+            continue
+        if isinstance(o, qml.Identity):
+            continue
+        added = False
+        for wires in wires_list:
+            if len(qml.wires.Wires.shared_wires([wires, o.wires])) == 0:
+                added_obs.append(o)
+                added = True
+                break
+        if not added:
+            added_obs.append(o)
+            wires_list.append(o.wires)
+            num_groups += 1
+    return num_groups
 
 
 def _get_num_executions_for_sum(obs):

tests/conftest.py

@@ -228,6 +228,12 @@ def new_opmath_only():
         pytest.skip("This feature only works with new opmath enabled")
 
 
+@pytest.fixture
+def legacy_opmath_only():
+    if qml.operation.active_new_opmath():
+        pytest.skip("This test exclusively tests legacy opmath")
+
+
 #######################################################################
 
 try:

tests/devices/default_qubit/test_default_qubit_tracking.py

@@ -195,40 +195,28 @@ def circuit_3(y):
 
 shot_testing_combos = [
     # expval combinations
-    ([qml.expval(qml.PauliX(0))], 1, 10),
-    ([qml.expval(qml.PauliX(0)), qml.expval(qml.PauliY(0))], 2, 20),
+    ([qml.expval(qml.X(0))], 1, 10),
+    ([qml.expval(qml.X(0)), qml.expval(qml.Y(0))], 2, 20),
     # Hamiltonian test cases
-    ([qml.expval(qml.Hamiltonian([1, 1], [qml.PauliX(0), qml.PauliX(1)]))], 2, 20),
-    (
-        [qml.expval(qml.Hamiltonian([1, 1], [qml.PauliX(0), qml.PauliX(1)], grouping_type="qwc"))],
-        1,
-        10,
-    ),
-    (
-        [qml.expval(qml.Hamiltonian([1, 1], [qml.PauliX(0), qml.PauliY(0)], grouping_type="qwc"))],
-        2,
-        20,
-    ),
+    ([qml.expval(qml.Hamiltonian([1, 0.5, 1], [qml.X(0), qml.Y(0), qml.X(1)]))], 2, 20),
+    ([qml.expval(qml.Hamiltonian([1, 1], [qml.X(0), qml.X(1)], grouping_type="qwc"))], 1, 10),
+    ([qml.expval(qml.Hamiltonian([1, 1], [qml.X(0), qml.Y(0)], grouping_type="qwc"))], 2, 20),
     # op arithmetic test cases
-    ([qml.expval(qml.sum(qml.PauliX(0), qml.PauliY(0)))], 2, 20),
-    ([qml.expval(qml.sum(qml.PauliX(0), qml.PauliX(0) @ qml.PauliX(1)))], 1, 10),
-    ([qml.expval(qml.sum(qml.PauliX(0), qml.Hadamard(0)))], 2, 20),
-    (
-        [qml.expval(qml.sum(qml.PauliX(0), qml.PauliY(1) @ qml.PauliX(1), grouping_type="qwc"))],
-        1,
-        10,
-    ),
+    ([qml.expval(qml.sum(qml.X(0), qml.Y(0)))], 2, 20),
+    ([qml.expval(qml.sum(qml.X(0), qml.X(0) @ qml.X(1)))], 1, 10),
+    ([qml.expval(qml.sum(qml.X(0), qml.Hadamard(0)))], 2, 20),
+    ([qml.expval(qml.sum(qml.X(0), qml.Y(1) @ qml.X(1), grouping_type="qwc"))], 1, 10),
     (
         [
-            qml.expval(qml.prod(qml.PauliX(0), qml.PauliX(1))),
-            qml.expval(qml.prod(qml.PauliX(1), qml.PauliX(2))),
+            qml.expval(qml.prod(qml.X(0), qml.X(1))),
+            qml.expval(qml.prod(qml.X(1), qml.X(2))),
         ],
         1,
         10,
     ),
     # computational basis measurements
     ([qml.probs(wires=(0, 1)), qml.sample(wires=(0, 1))], 1, 10),
-    ([qml.probs(wires=(0, 1)), qml.sample(wires=(0, 1)), qml.expval(qml.PauliX(0))], 2, 20),
+    ([qml.probs(wires=(0, 1)), qml.sample(wires=(0, 1)), qml.expval(qml.X(0))], 2, 20),
     # classical shadows
     ([qml.shadow_expval(H0)], 10, 10),
     ([qml.shadow_expval(H0), qml.probs(wires=(0, 1))], 11, 20),

tests/devices/qutrit_mixed/test_qutrit_mixed_tracking.py

@@ -157,7 +157,7 @@ def circuit_3(y):
     ([qml.expval(qml.GellMann(0, 1))], 1, 10),
     ([qml.expval(qml.GellMann(0, 1)), qml.expval(qml.GellMann(0, 2))], 2, 20),
     # Hamiltonian test cases
-    ([qml.expval(qml.Hamiltonian([1, 1], [qml.GellMann(0, 1), qml.GellMann(1, 5)]))], 2, 20),
+    ([qml.expval(qml.Hamiltonian([1, 1], [qml.GellMann(0, 1), qml.GellMann(1, 5)]))], 1, 10),
     # op arithmetic test cases
     ([qml.expval(qml.sum(qml.GellMann(0, 1), qml.GellMann(1, 4)))], 2, 20),
     (

tests/interfaces/test_autograd.py

@@ -182,7 +182,6 @@ class TestBatchTransformExecution:
     """Tests to ensure batch transforms can be correctly executed
     via qml.execute and map_batch_transform"""
 
-    @pytest.mark.usefixtures("use_new_opmath")
     def test_no_batch_transform(self, mocker):
         """Test that batch transforms can be disabled and enabled"""
         dev = qml.device("default.qubit.legacy", wires=2, shots=100000)
@@ -200,47 +199,20 @@ def test_no_batch_transform(self, mocker):
         tape = qml.tape.QuantumScript.from_queue(q)
         spy = mocker.spy(dev, "batch_transform")
 
-        res = qml.execute([tape], dev, None, device_batch_transform=False)
-        assert np.allclose(res[0], np.cos(y), atol=0.1)
-
-        spy.assert_not_called()
-
-        res = qml.execute([tape], dev, None, device_batch_transform=True)
-        spy.assert_called()
-
-        assert isinstance(res[0], np.ndarray)
-        assert res[0].shape == ()
-        assert np.allclose(res[0], np.cos(y), atol=0.1)
-
-    @pytest.mark.usefixtures("use_legacy_opmath")
-    def test_no_batch_transform_legacy_opmath(self, mocker):
-        """Test functionality to enable and disable"""
-        dev = qml.device("default.qubit.legacy", wires=2, shots=100000)
-
-        H = qml.PauliZ(0) @ qml.PauliZ(1) - qml.PauliX(0)
-        x = 0.6
-        y = 0.2
-
-        with qml.queuing.AnnotatedQueue() as q:
-            qml.RX(x, wires=0)
-            qml.RY(y, wires=1)
-            qml.CNOT(wires=[0, 1])
-            qml.expval(H)
-
-        tape = qml.tape.QuantumScript.from_queue(q)
-        spy = mocker.spy(dev, "batch_transform")
-
-        with pytest.raises(AssertionError, match="Hamiltonian must be used with shots=None"):
+        if not qml.operation.active_new_opmath():
+            with pytest.raises(AssertionError, match="Hamiltonian must be used with shots=None"):
+                _ = qml.execute([tape], dev, None, device_batch_transform=False)
+        else:
             res = qml.execute([tape], dev, None, device_batch_transform=False)
+            assert np.allclose(res[0], np.cos(y), atol=0.1)
 
         spy.assert_not_called()
 
         res = qml.execute([tape], dev, None, device_batch_transform=True)
         spy.assert_called()
 
-        assert isinstance(res[0], np.ndarray)
-        assert res[0].shape == ()
-        assert np.allclose(res[0], np.cos(y), atol=0.1)
+        assert qml.math.shape(res[0]) == ()
+        assert np.allclose(res[0], np.cos(y), rtol=0.05)
 
     def test_batch_transform_dynamic_shots(self):
         """Tests that the batch transform considers the number of shots for the execution, not those
@@ -462,10 +434,10 @@ def f(x):
         assert qml.math.allclose(out, expected)
 
     def test_single_backward_pass_split_hamiltonian(self):
-        """Tests that the backward pass is one single batch, not a bunch of batches, when parameter shift
-        derivatives are requested for a a tape that the device split into batches."""
+        """Tests that the backward pass is one single batch, not a bunch of batches, when parameter
+        shift derivatives are requested for a tape that the device split into batches."""
 
-        dev = qml.device("default.qubit.legacy", wires=2)
+        dev = qml.device("default.qubit.legacy", wires=2, shots=50000)
 
         H = qml.Hamiltonian([1, 1], [qml.PauliY(0), qml.PauliZ(0)], grouping_type="qwc")
 
@@ -480,7 +452,7 @@ def f(x):
         assert dev.tracker.totals["batches"] == 2
         assert dev.tracker.history["batch_len"] == [2, 4]
 
-        assert qml.math.allclose(out, -np.cos(x) - np.sin(x))
+        assert qml.math.allclose(out, -np.cos(x) - np.sin(x), atol=0.05)
 
 
 execute_kwargs_integration = [

tests/interfaces/test_autograd_qnode.py

@@ -1666,7 +1666,7 @@ def test_hamiltonian_expansion_finite_shots(
             gradient_kwargs = {"h": 0.05}
 
         dev = qml.device(dev_name, wires=3, shots=50000)
-        spy = mocker.spy(qml.transforms, "hamiltonian_expand")
+        spy = mocker.spy(qml.transforms, "split_non_commuting")
         obs = [qml.PauliX(0), qml.PauliX(0) @ qml.PauliZ(1), qml.PauliZ(0) @ qml.PauliZ(1)]
 
         @qnode(

tests/interfaces/test_jax_jit_qnode.py

@@ -1540,7 +1540,7 @@ def test_hamiltonian_expansion_analytic(
             tol = TOL_FOR_SPSA
 
         dev = qml.device(dev_name, wires=3, shots=None)
-        spy = mocker.spy(qml.transforms, "hamiltonian_expand")
+        spy = mocker.spy(qml.transforms, "split_non_commuting")
         obs = [qml.PauliX(0), qml.PauliX(0) @ qml.PauliZ(1), qml.PauliZ(0) @ qml.PauliZ(1)]
 
         @qnode(
@@ -1609,7 +1609,7 @@ def test_hamiltonian_expansion_finite_shots(
             tol = TOL_FOR_SPSA
 
         dev = qml.device(dev_name, wires=3, shots=50000)
-        spy = mocker.spy(qml.transforms, "hamiltonian_expand")
+        spy = mocker.spy(qml.transforms, "split_non_commuting")
         obs = [qml.PauliX(0), qml.PauliX(0) @ qml.PauliZ(1), qml.PauliZ(0) @ qml.PauliZ(1)]
 
         @qnode(