Make the contraction of quantum and classical Jacobians consistent in gradient_transform

doc/releases/changelog-dev.md

@@ -208,6 +208,10 @@
 
 <h3>Breaking changes 💔</h3>
 
+* Applying a `gradient_transform` to a QNode directly now gives the same shape and type independent
+  of whether there is classical processing in the node.
+  [(#4945)](https://github.com/PennyLaneAI/pennylane/pull/4945)
+
 * The private functions `_pauli_mult`, `_binary_matrix` and `_get_pauli_map` from the `pauli` module have been removed. The same functionality can be achieved using newer features in the ``pauli`` module.
   [(#5323)](https://github.com/PennyLaneAI/pennylane/pull/5323)
 
@@ -291,6 +295,10 @@
 
 <h3>Bug fixes 🐛</h3>
 
+* Fixed a bug where the shape and type of derivatives obtained by applying a gradient transform to
+  a QNode differed, based on whether the QNode uses classical coprocessing.
+  [(#4945)](https://github.com/PennyLaneAI/pennylane/pull/4945)
+
 * Fix Torch tensor locality with autoray-registered coerce method.
   [(#5438)](https://github.com/PennyLaneAI/pennylane/pull/5438)
 
@@ -336,4 +344,5 @@ Christina Lee,
 Vincent Michaud-Rioux,
 Mudit Pandey,
 Jay Soni,
+David Wierichs,
 Matthew Silverman.

pennylane/gradients/gradient_transform.py

@@ -391,52 +391,80 @@ def _contract_qjac_with_cjac(qjac, cjac, tape):
         cjac = cjac[0]
 
     cjac_is_tuple = isinstance(cjac, tuple)
-    if not cjac_is_tuple:
-        is_square = cjac.ndim == 2 and cjac.shape[0] == cjac.shape[1]
+    # skip_cjac = False
+    # if not cjac_is_tuple:
+    #     is_square = cjac.ndim == 2 and cjac.shape[0] == cjac.shape[1]
 
-        if not qml.math.is_abstract(cjac) and (
-            is_square and qml.math.allclose(cjac, qml.numpy.eye(cjac.shape[0]))
-        ):
-            # Classical Jacobian is the identity. No classical processing is present in the QNode
-            return qjac
+    #     if not qml.math.is_abstract(cjac) and (
+    #         is_square and qml.math.allclose(cjac, qml.numpy.eye(cjac.shape[0]))
+    #     ):
+    #         skip_cjac = True
 
     multi_meas = num_measurements > 1
 
     if cjac_is_tuple:
-        multi_params = True
+        single_tape_param = False
     else:
         _qjac = qjac
         if multi_meas:
             _qjac = _qjac[0]
         if has_partitioned_shots:
             _qjac = _qjac[0]
-        multi_params = isinstance(_qjac, tuple)
+        single_tape_param = not isinstance(_qjac, tuple)
 
     tdot = partial(qml.math.tensordot, axes=[[0], [0]])
 
-    if not multi_params:
+    if single_tape_param:
         # Without dimension (e.g. expval) or with dimension (e.g. probs)
         def _reshape(x):
             return qml.math.reshape(x, (1,) if x.shape == () else (1, -1))
 
         if not (multi_meas or has_partitioned_shots):
-            # Single parameter, single measurements
+            # Single parameter, single measurements, no shot vector
+            # if skip_cjac:
+            #     return qml.math.moveaxis(_reshape(qjac), 0, -1)
             return tdot(_reshape(qjac), cjac)
 
         if not (multi_meas and has_partitioned_shots):
+            # Single parameter, multiple measurements or shot vector, but not both
+            # if skip_cjac:
+            #     return tuple(qml.math.moveaxis(_reshape(q), 0, -1) for q in qjac)
             return tuple(tdot(_reshape(q), cjac) for q in qjac)
 
-        # Single parameter, multiple measurements
+        # Single parameter, multiple measurements, and shot vector
+        # if skip_cjac:
+        #     return tuple(tuple(qml.math.moveaxis(_reshape(_q), 0, -1) for _q in q) for q in qjac)
         return tuple(tuple(tdot(_reshape(_q), cjac) for _q in q) for q in qjac)
 
     if not multi_meas:
         # Multiple parameters, single measurement
         qjac = qml.math.stack(qjac)
         if not cjac_is_tuple:
+            if has_partitioned_shots:
+                # if skip_cjac:
+                #     return tuple(qml.math.moveaxis(qml.math.stack(q), 0, -1) for q in qjac)
+                return tuple(tdot(qml.math.stack(q), qml.math.stack(cjac)) for q in qjac)
+            # if skip_cjac:
+            #     return qml.math.moveaxis(qjac, 0, -1)
             return tdot(qjac, qml.math.stack(cjac))
+        if has_partitioned_shots:
+            return tuple(tuple(tdot(q, c) for c in cjac if c is not None) for q in qjac)
         return tuple(tdot(qjac, c) for c in cjac if c is not None)
 
     # Multiple parameters, multiple measurements
     if not cjac_is_tuple:
+        if has_partitioned_shots:
+            # if skip_cjac:
+            #     return tuple(tuple(qml.math.moveaxis(qml.math.stack(_q), 0, -1) for _q in q) for q in qjac)
+            return tuple(
+                tuple(tdot(qml.math.stack(_q), qml.math.stack(cjac)) for _q in q) for q in qjac
+            )
+        # if skip_cjac:
+        #     return tuple(qml.math.moveaxis(qml.math.stack(q), 0, -1) for q in qjac)
         return tuple(tdot(qml.math.stack(q), qml.math.stack(cjac)) for q in qjac)
+    if has_partitioned_shots:
+        return tuple(
+            tuple(tuple(tdot(qml.math.stack(_q), c) for c in cjac if c is not None) for _q in q)
+            for q in qjac
+        )
     return tuple(tuple(tdot(qml.math.stack(q), c) for c in cjac if c is not None) for q in qjac)

tests/gradients/core/test_gradient_transform.py

@@ -186,50 +186,64 @@ class TestGradientTransformIntegration:
 
     @pytest.mark.parametrize("shots, atol", [(None, 1e-6), (1000, 1e-1), ([1000, 500], 3e-1)])
     @pytest.mark.parametrize("slicing", [False, True])
-    def test_acting_on_qnodes_single_param(self, shots, slicing, atol):
+    @pytest.mark.parametrize("prefactor", [1.0, 2.0])
+    def test_acting_on_qnodes_single_param(self, shots, slicing, prefactor, atol):
         """Test that a gradient transform acts on QNodes with a single parameter correctly"""
         np.random.seed(412)
         dev = qml.device("default.qubit", wires=2, shots=shots)
 
         @qml.qnode(dev)
         def circuit(weights):
             if slicing:
-                qml.RX(weights[0], wires=[0])
+                qml.RX(prefactor * weights[0], wires=[0])
             else:
-                qml.RX(weights, wires=[0])
+                qml.RX(prefactor * weights, wires=[0])
             return qml.expval(qml.PauliZ(0)), qml.var(qml.PauliX(1))
 
         grad_fn = qml.gradients.param_shift(circuit)
 
         w = np.array([0.543] if slicing else 0.543, requires_grad=True)
         res = grad_fn(w)
         assert circuit.interface == "auto"
-        expected = np.array([-np.sin(w[0] if slicing else w), 0])
+
+        # Need to multiply 0 with w to get the right output shape for non-scalar w
+        expected = (-prefactor * np.sin(prefactor * w), w * 0)
+
         if isinstance(shots, list):
             assert all(np.allclose(r, expected, atol=atol, rtol=0) for r in res)
         else:
             assert np.allclose(res, expected, atol=atol, rtol=0)
 
     @pytest.mark.parametrize("shots, atol", [(None, 1e-6), (1000, 1e-1), ([1000, 100], 2e-1)])
-    def test_acting_on_qnodes_multi_param(self, shots, atol):
+    @pytest.mark.parametrize("prefactor", [1.0, 2.0])
+    def test_acting_on_qnodes_multi_param(self, shots, prefactor, atol):
         """Test that a gradient transform acts on QNodes with multiple parameters correctly"""
         np.random.seed(412)
         dev = qml.device("default.qubit", wires=2, shots=shots)
 
         @qml.qnode(dev)
         def circuit(weights):
             qml.RX(weights[0], wires=[0])
-            qml.RY(weights[1], wires=[1])
+            qml.RY(prefactor * weights[1], wires=[1])
             qml.CNOT(wires=[0, 1])
-            return qml.expval(qml.PauliZ(0)), qml.var(qml.PauliX(1))
+            return qml.expval(qml.PauliZ(0)), qml.var(qml.PauliZ(1))
 
         grad_fn = qml.gradients.param_shift(circuit)
 
         w = np.array([0.543, -0.654], requires_grad=True)
         res = grad_fn(w)
         assert circuit.interface == "auto"
         x, y = w
-        expected = np.array([[-np.sin(x), 0], [0, -2 * np.cos(y) * np.sin(y)]])
+        y *= prefactor
+        expected = np.array(
+            [
+                [-np.sin(x), 0],
+                [
+                    2 * np.cos(x) * np.sin(x) * np.cos(y) ** 2,
+                    2 * prefactor * np.cos(y) * np.sin(y) * np.cos(x) ** 2,
+                ],
+            ]
+        )
         if isinstance(shots, list):
             assert all(np.allclose(r, expected, atol=atol, rtol=0) for r in res)
         else: