[Bugfix] qml.BasisRotation is not jax compatible

doc/releases/changelog-dev.md

@@ -104,6 +104,9 @@
 * The `qubit_observable` function is modified to return an ascending wire order for molecular 
   Hamiltonians.
   [(#5950)](https://github.com/PennyLaneAI/pennylane/pull/5950)
+
+* `qml.BasisRotation` and `qml.qchem.givens_decomposition` are now jit compatible.
+  [(#6019)](https://github.com/PennyLaneAI/pennylane/pull/6019)
 
 <h4>Community contributions 🥳</h4>
 
@@ -201,8 +204,7 @@
   [(#5978)](https://github.com/PennyLaneAI/pennylane/pull/5978)
 
 * `qml.AmplitudeEmbedding` has better support for features using low precision integer data types.
-[(#5969)](https://github.com/PennyLaneAI/pennylane/pull/5969)
-
+  [(#5969)](https://github.com/PennyLaneAI/pennylane/pull/5969)
 
 <h3>Contributors ✍️</h3>
 
@@ -224,6 +226,7 @@ Austin Huang,
 Christina Lee,
 William Maxwell,
 Vincent Michaud-Rioux,
+Pablo A. Moreno Casares,
 Mudit Pandey,
 Erik Schultheis,
 nate stemen.

pennylane/qchem/givens_decomposition.py

@@ -15,8 +15,6 @@
 This module contains the functions needed for performing basis transformations defined by a set of fermionic ladder operators.
 """
 
-import numpy as np
-
 import pennylane as qml
 
 
@@ -38,26 +36,27 @@ def _givens_matrix(a, b, left=True, tol=1e-8):
         tol (float): determines tolerance limits for :math:`|a|` and :math:`|b|` under which they are considered as zero.
 
     Returns:
-        np.ndarray (or tensor): Givens rotation matrix
+        qml.math.array (or tensor): Givens rotation matrix
 
     """
-    abs_a, abs_b = np.abs(a), np.abs(b)
-    if abs_a < tol:
-        cosine, sine, phase = 1.0, 0.0, 1.0
-    elif abs_b < tol:
-        cosine, sine, phase = 0.0, 1.0, 1.0
-    else:
-        hypot = np.hypot(abs_a, abs_b)
-        cosine = abs_b / hypot
-        sine = abs_a / hypot
-        phase = 1.0 * b / abs_b * a.conjugate() / abs_a
+    abs_a, abs_b, interface = qml.math.abs(a), qml.math.abs(b), qml.math.get_interface(a)
+    hypot = qml.math.hypot(abs_a, abs_b)
+
+    cosine = qml.math.where(abs_a < tol, 1.0, qml.math.where(abs_b < tol, 0.0, abs_b / hypot))
+    sine = qml.math.where(abs_a < tol, 0.0, qml.math.where(abs_b < tol, 1.0, abs_a / hypot))
+    phase = qml.math.where(
+        abs_a < tol,
+        1.0,
+        qml.math.where(abs_b < tol, 1.0, 1.0 * b / abs_b * qml.math.conj(a) / abs_a),
+    )
 
     if left:
-        return np.array([[phase * cosine, -sine], [phase * sine, cosine]])
+        return qml.math.array([[phase * cosine, -sine], [phase * sine, cosine]], like=interface)
 
-    return np.array([[phase * sine, cosine], [-phase * cosine, sine]])
+    return qml.math.array([[phase * sine, cosine], [-phase * cosine, sine]], like=interface)
 
 
+# pylint:disable = too-many-branches
 def givens_decomposition(unitary):
     r"""Decompose a unitary into a sequence of Givens rotation gates with phase shifts and a diagonal phase matrix.
 
@@ -86,7 +85,7 @@ def givens_decomposition(unitary):
 
     .. code-block:: python
 
-        unitary = np.array([[ 0.73678+0.27511j, -0.5095 +0.10704j, -0.06847+0.32515j],
+        unitary = qml.math.array([[ 0.73678+0.27511j, -0.5095 +0.10704j, -0.06847+0.32515j],
                             [-0.21271+0.34938j, -0.38853+0.36497j,  0.61467-0.41317j],
                             [ 0.41356-0.20765j, -0.00651-0.66689j,  0.32839-0.48293j]])
 
@@ -110,7 +109,7 @@ def givens_decomposition(unitary):
         unitary (tensor): unitary matrix on which decomposition will be performed
 
     Returns:
-        (np.ndarray, list[(np.ndarray, tuple)]): diagonal elements of the phase matrix :math:`D` and Givens rotation matrix :math:`T` with their indices.
+        (qml.math.ndarray, list[(qml.math.ndarray, tuple)]): diagonal elements of the phase matrix :math:`D` and Givens rotation matrix :math:`T` with their indices.
 
     Raises:
         ValueError: if the provided matrix is not square.
@@ -147,43 +146,68 @@ def givens_decomposition(U):
                             # Update U = T(N+j-i-1, N+j-i) @ U
 
     """
+    interface = qml.math.get_deep_interface(unitary)
+    unitary = qml.math.copy(unitary) if interface == "jax" else qml.math.toarray(unitary).copy()
+    M, N = qml.math.shape(unitary)
 
-    unitary, (M, N) = qml.math.toarray(unitary).copy(), unitary.shape
     if M != N:
         raise ValueError(f"The unitary matrix should be of shape NxN, got {unitary.shape}")
 
     left_givens, right_givens = [], []
-    for i in range(1, N):
-        if i % 2:
-            for j in range(0, i):
-                indices = [i - j - 1, i - j]
-                grot_mat = _givens_matrix(*unitary[N - j - 1, indices].T, left=True)
-                unitary[:, indices] = unitary[:, indices] @ grot_mat.T
-                right_givens.append((grot_mat.conj(), indices))
-        else:
-            for j in range(1, i + 1):
-                indices = [N + j - i - 2, N + j - i - 1]
-                grot_mat = _givens_matrix(*unitary[indices, j - 1], left=False)
-                unitary[indices] = grot_mat @ unitary[indices]
-                left_givens.append((grot_mat, indices))
+    if interface == "jax":
+        for i in range(1, N):
+            if i % 2:
+                for j in range(0, i):
+                    indices = [i - j - 1, i - j]
+                    grot_mat = _givens_matrix(*unitary[N - j - 1, indices].T, left=True)
+                    unitary = unitary.at[:, indices].set(unitary[:, indices] @ grot_mat.T)
+                    right_givens.append((qml.math.conj(grot_mat), indices))
+            else:
+                for j in range(1, i + 1):
+                    indices = [N + j - i - 2, N + j - i - 1]
+                    grot_mat = _givens_matrix(*unitary[indices, j - 1], left=False)
+                    unitary = unitary.at[indices, :].set(grot_mat @ unitary[indices, :])
+                    left_givens.append((grot_mat, indices))
+    else:
+        for i in range(1, N):
+            if i % 2:
+                for j in range(0, i):
+                    indices = [i - j - 1, i - j]
+                    grot_mat = _givens_matrix(*unitary[N - j - 1, indices].T, left=True)
+                    unitary[:, indices] = unitary[:, indices] @ grot_mat.T
+                    right_givens.append((qml.math.conj(grot_mat), indices))
+            else:
+                for j in range(1, i + 1):
+                    indices = [N + j - i - 2, N + j - i - 1]
+                    grot_mat = _givens_matrix(*unitary[indices, j - 1], left=False)
+                    unitary[indices] = grot_mat @ unitary[indices]
+                    left_givens.append((grot_mat, indices))
 
     nleft_givens = []
     for grot_mat, (i, j) in reversed(left_givens):
-        sphase_mat = np.diag(np.diag(unitary)[[i, j]])
-        decomp_mat = grot_mat.conj().T @ sphase_mat
+        sphase_mat = qml.math.diag(qml.math.diag(unitary)[qml.math.array([i, j])])
+        decomp_mat = qml.math.conj(grot_mat).T @ sphase_mat
         givens_mat = _givens_matrix(*decomp_mat[1, :].T)
         nphase_mat = decomp_mat @ givens_mat.T
 
         # check for T_{m,n}^{-1} x D = D x T.
-        if not np.allclose(nphase_mat @ givens_mat.conj(), decomp_mat):  # pragma: no cover
+        if not qml.math.is_abstract(decomp_mat) and not qml.math.allclose(
+            nphase_mat @ qml.math.conj(givens_mat), decomp_mat
+        ):  # pragma: no cover
             raise ValueError("Failed to shift phase transposition.")
 
-        unitary[i, i], unitary[j, j] = np.diag(nphase_mat)
-        nleft_givens.append((givens_mat.conj(), (i, j)))
+        if interface == "jax":
+            unitary = unitary.at[i, i].set(qml.math.diag(nphase_mat)[0])
+            unitary = unitary.at[j, j].set(qml.math.diag(nphase_mat)[1])
+        else:
+            unitary[i, i], unitary[j, j] = qml.math.diag(nphase_mat)
+        nleft_givens.append((qml.math.conj(givens_mat), (i, j)))
 
-    phases, ordered_rotations = np.diag(unitary), []
+    phases, ordered_rotations = qml.math.diag(unitary), []
     for grot_mat, (i, j) in list(reversed(nleft_givens)) + list(reversed(right_givens)):
-        if not np.all(np.isreal(grot_mat[0, 1]) and np.isreal(grot_mat[1, 1])):  # pragma: no cover
+        if not qml.math.is_abstract(grot_mat) and not qml.math.all(
+            qml.math.isreal(grot_mat[0, 1]) and qml.math.isreal(grot_mat[1, 1])
+        ):  # pragma: no cover
             raise ValueError(f"Incorrect Givens Rotation encountered, {grot_mat}")
         ordered_rotations.append((grot_mat, (i, j)))
 

pennylane/templates/subroutines/basis_rotation.py

@@ -15,8 +15,6 @@
 This module contains the template for performing basis transformation defined by a set of fermionic ladder operators.
 """
 
-import numpy as np
-
 import pennylane as qml
 from pennylane.operation import AnyWires, Operation
 from pennylane.qchem.givens_decomposition import givens_decomposition
@@ -110,15 +108,18 @@ def _primitive_bind_call(cls, wires, unitary_matrix, check=False, id=None):
         return cls._primitive.bind(*wires, unitary_matrix, check=check, id=id)
 
     def __init__(self, wires, unitary_matrix, check=False, id=None):
-        M, N = unitary_matrix.shape
+        M, N = qml.math.shape(unitary_matrix)
+
         if M != N:
             raise ValueError(
-                f"The unitary matrix should be of shape NxN, got {unitary_matrix.shape}"
+                f"The unitary matrix should be of shape NxN, got {qml.math.shape(unitary_matrix)}"
             )
 
         if check:
-            umat = qml.math.toarray(unitary_matrix)
-            if not np.allclose(umat @ umat.conj().T, np.eye(M, dtype=complex), atol=1e-6):
+            umat = qml.math.copy(unitary_matrix)
+            if not qml.math.allclose(
+                umat @ umat.conj().T, qml.math.eye(M, dtype=complex), atol=1e-6
+            ):
                 raise ValueError("The provided transformation matrix should be unitary.")
 
         if len(wires) < 2:
@@ -153,35 +154,39 @@ def compute_decomposition(
             list[.Operator]: decomposition of the operator
         """
 
-        M, N = unitary_matrix.shape
+        M, N = qml.math.shape(unitary_matrix)
         if M != N:
             raise ValueError(
                 f"The unitary matrix should be of shape NxN, got {unitary_matrix.shape}"
             )
 
         if check:
-            umat = qml.math.toarray(unitary_matrix)
-            if not np.allclose(umat @ umat.conj().T, np.eye(M, dtype=complex), atol=1e-4):
-                raise ValueError("The provided transformation matrix should be unitary.")
+            umat = qml.math.copy(unitary_matrix)
+            if not qml.math.is_abstract(unitary_matrix):
+                if not qml.math.allclose(
+                    umat @ umat.conj().T, qml.math.eye(M, dtype=complex), atol=1e-4
+                ):
+                    raise ValueError("The provided transformation matrix should be unitary.")
 
         if len(wires) < 2:
             raise ValueError(f"This template requires at least two wires, got {len(wires)}")
 
         op_list = []
+
         phase_list, givens_list = givens_decomposition(unitary_matrix)
 
         for idx, phase in enumerate(phase_list):
-            op_list.append(qml.PhaseShift(np.angle(phase), wires=wires[idx]))
+            op_list.append(qml.PhaseShift(qml.math.angle(phase), wires=wires[idx]))
 
         for grot_mat, indices in givens_list:
-            theta = np.arccos(np.real(grot_mat[1, 1]))
-            phi = np.angle(grot_mat[0, 0])
+            theta = qml.math.arccos(qml.math.real(grot_mat[1, 1]))
+            phi = qml.math.angle(grot_mat[0, 0])
 
             op_list.append(
                 qml.SingleExcitation(2 * theta, wires=[wires[indices[0]], wires[indices[1]]])
             )
 
-            if not np.isclose(phi, 0.0):
+            if qml.math.is_abstract(phi) or not qml.math.isclose(phi, 0.0):
                 op_list.append(qml.PhaseShift(phi, wires=wires[indices[0]]))
 
         return op_list

tests/templates/test_subroutines/test_basis_rotation.py

@@ -334,11 +334,12 @@ def test_id(self):
         assert template.id == "a"
 
 
-def circuit_template(unitary_matrix):
-    qml.BasisState(np.array([1, 1, 0]), wires=[0, 1, 2])
+def circuit_template(unitary_matrix, check=False):
+    qml.BasisState(qml.math.array([1, 1, 0]), wires=[0, 1, 2])
     qml.BasisRotation(
         wires=range(3),
         unitary_matrix=unitary_matrix,
+        check=check,
     )
     return qml.expval(qml.PauliZ(0) @ qml.PauliZ(1))
 
@@ -402,7 +403,7 @@ def test_autograd(self, tol):
         assert np.allclose(grads, np.zeros_like(unitary_matrix, dtype=complex), atol=tol, rtol=0)
 
     @pytest.mark.jax
-    def test_jax(self, tol):
+    def test_jax_jit(self, tol):
         """Test the jax interface."""
 
         import jax
@@ -415,36 +416,25 @@ def test_jax(self, tol):
                 [-0.58608928 + 0.0j, 0.03902657 + 0.04633548j, -0.57220635 + 0.57044649j],
             ]
         )
-        weights = jnp.array(
-            [
-                2.2707802713289267,
-                2.9355948424220206,
-                -1.4869222527726533,
-                1.2601662579297865,
-                2.3559705032936717,
-                1.1748572730890159,
-                2.2500537657656356,
-                -0.7251404204443089,
-                2.3577346350335198,
-            ]
-        )
 
         dev = qml.device("default.qubit", wires=3)
 
-        circuit = qml.QNode(circuit_template, dev)
-        circuit2 = qml.QNode(circuit_decomposed, dev)
+        circuit = jax.jit(qml.QNode(circuit_template, dev), static_argnames="check")
+        circuit2 = qml.QNode(circuit_template, dev)
 
         res = circuit(unitary_matrix)
-        res2 = circuit2(weights)
-        assert qml.math.allclose(res, res2, atol=tol, rtol=0)
+        res2 = circuit2(unitary_matrix)
+        res3 = circuit2(qml.math.toarray(unitary_matrix))
+        assert jnp.allclose(res, res2, atol=tol, rtol=0)
+        assert qml.math.allclose(res, res3, atol=tol, rtol=0)
 
         grad_fn = jax.grad(circuit)
         grads = grad_fn(unitary_matrix)
 
         grad_fn2 = jax.grad(circuit2)
-        grads2 = grad_fn2(weights)
+        grads2 = grad_fn2(unitary_matrix)
 
-        assert np.allclose(grads[0], grads2[0], atol=tol, rtol=0)
+        assert qml.math.allclose(grads[0], grads2[0], atol=tol, rtol=0)
 
     @pytest.mark.tf
     def test_tf(self, tol):