[unitaryHACK] Create a Pytorch simulator #1225 (#1360)

* add default torch * install plugin * basic circuits work * sampling for torch simulator * convert array to torch tensor * enable backprop on expvalues * rewrite sample_basis_state * cleaning * add docstring operations * add controlphaseshift + multiRZ * add new operations from tf_ops * stop check import * update * solve RZ gate * fixing all operations * check version compatibility * fix double exc gates * main docstring * docstring + cleaning * draft unit test * remove torch test * Device's tests added (test_default_qubit_torch.py) * correction * Some checks corrections * fix tests + autograd * code factor * code factor * code factor * Torch device test added (To check) * fix _asarray * coverage report * added torch device in passthru_devices * update test + passthru * enable inverse operation * correct inverse operation * update * passing 147 test-cases * suppress tf tests * changed semantic version * fix bug * fix bug * Version in line 279 * testing for cude device * Update with suggested changes * default_qubit_torch added to the documentation list * removing torch from autograd * removing cuda test * removing cuda test support * Update * Update * rewrite _tensordot * solving PR reviews * code reformatting after: black -l 100 pennylane tests * rmoved whitespaces * doc/requirements * doc/requirements * conflict solved * suggested change in docstring * Suggested change in docstring fixed * fix docstring default_qubit_torch * Update tests.yml * fix cuda * fix cuda * fix docs and CI * fix docs and CI * fix cuda * fix cuda in default.qubit instead of _qubit_device * fixed doc issue * pushed chages after black * fix version to 1.8.0 in torch.py * unremove test * black * suggested changes * fix versions * rewrite _apply_ops in torch + fix test * delete comment * adding default.qubit.torch to conftest.py * bump pytorch version * running black * fix _apply_state_vector + test_tape_torch * fix test_qnode_torch * added Ising operations * updated doc strings * running black * Update .github/workflows/tests.yml Co-authored-by: Christina Lee <chrissie.c.l@gmail.com> * Update default_qubit_torch.py * running black * Update tests/devices/test_default_qubit_torch.py * Update tests/devices/test_default_qubit_torch.py Co-authored-by: antalszava <antalszava@gmail.com> * Conflicts and code factor notes * Delete qubit.py * Update tests/devices/test_default_qubit_torch.py Co-authored-by: Christina Lee <chrissie.c.l@gmail.com> * Update tests/devices/test_default_qubit_torch.py * Part 1 of reformatting * reverting formatting changes pt 2 * reverting formatting changes pt 3 * revert formatting changes pt 4 * revert formatting changes pt last * fixing mistake * Apply suggestions from code review Co-authored-by: antalszava <antalszava@gmail.com> * Update tests/devices/test_default_qubit_torch.py * remove some white space * update docstring example * Update tests/devices/test_default_qubit_torch.py * format * autograd.py from master * autograd.py fixes * apply_state_vector fix * black * improve tests, fix diagonal gate application * Update pennylane/devices/default_qubit_torch.py Co-authored-by: antalszava <antalszava@gmail.com> * Update pennylane/devices/default_qubit_torch.py Co-authored-by: antalszava <antalszava@gmail.com> * finish polishing tests * formatting, remove print statements * add diagonal inverse test * changelog, black * style change * Update pennylane/devices/default_qubit_torch.py * Update pennylane/devices/default_qubit_torch.py * error if sampling for shots=None * test error if sampling for shots=None * torch test in device test properties test case * Ising ops support and adjust * Ising ops tests * remove commented tests * error import * format * Update pennylane/devices/default_qubit_torch.py * Update pennylane/devices/default_qubit_torch.py * Update pennylane/devices/default_qubit_torch.py * Update pennylane/devices/torch_ops.py * Update pennylane/devices/torch_ops.py * Update tests/devices/test_default_qubit_torch.py * Update tests/devices/test_default_qubit_torch.py * Update tests/devices/test_default_qubit_torch.py * Update pennylane/devices/torch_ops.py * Update pennylane/devices/default_qubit_torch.py * no warnings import * format * minor fixes * docstring, sampling super, and test qchem ops * remove unused import * black * test double excitation gates * black * revert sampling change * qml.quantumfunctionerror * please! * final black * I swear i just did black * Update pennylane/devices/default_qubit.py * fix Co-authored-by: Josh Izaac <josh146@gmail.com> Co-authored-by: estebanpc <you@example.com> Co-authored-by: PCesteban <estebandpc@outlook.com> Co-authored-by: arshpreetsingh <arsh840@gmail.com> Co-authored-by: vishnu <vishnuajith@gmail.com> Co-authored-by: Maria Schuld <mariaschuld@gmail.com> Co-authored-by: Christina Lee <christina@xanadu.ai> Co-authored-by: Nathan Killoran <co9olguy@users.noreply.github.com> Co-authored-by: antalszava <antalszava@gmail.com> Co-authored-by: Christina Lee <chrissie.c.l@gmail.com>
PennyLaneAI · Aug 27, 2021 · 40aaeb6 · 40aaeb6
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diff --git a/.github/CHANGELOG.md b/.github/CHANGELOG.md
@@ -2,6 +2,11 @@
 
 <h3>New features since last release</h3>
 
+
+* A new pytorch device, `qml.device('default.qubit.torch', wires=wires)`, supports
+  backpropogation with the torch interface.
+  [(#1225)](https://github.com/PennyLaneAI/pennylane/pull/1360)
+
 * The ability to define *batch* transforms has been added via the new
   `@qml.batch_transform` decorator.
   [(#1493)](https://github.com/PennyLaneAI/pennylane/pull/1493)
@@ -364,10 +369,9 @@ and requirements-ci.txt (unpinned). This latter would be used by the CI.
 
 This release contains contributions from (in alphabetical order):
 
-
-Vishnu Ajith, Akash Narayanan B, Thomas Bromley, Tanya Garg, Josh Izaac, Prateek Jain, Johannes Jakob Meyer, Pratul Saini, Maria Schuld,
-Ingrid Strandberg, David Wierichs, Vincent Wong.
-
+Vishnu Ajith, Akash Narayanan B, Thomas Bromley, Tanya Garg, Josh Izaac, Prateek Jain, Christina Lee,
+Johannes Jakob Meyer, Esteban Payares, Pratul Saini, Maria Schuld, Arshpreet Singh, Ingrid Strandberg,
+Slimane Thabet, David Wierichs, Vincent Wong.
 
 # Release 0.17.0 (current release)
 

diff --git a/pennylane/devices/__init__.py b/pennylane/devices/__init__.py
@@ -24,11 +24,13 @@
 
     default_qubit
     default_qubit_jax
+    default_qubit_torch
     default_qubit_tf
     default_qubit_autograd
     default_gaussian
     default_mixed
     tf_ops
+    torch_ops
     autograd_ops
     tests
 """

diff --git a/pennylane/devices/default_qubit.py b/pennylane/devices/default_qubit.py
@@ -502,7 +502,7 @@ def expval(self, observable, shot_range=None, bin_size=None):
                     if isinstance(coeff, qml.numpy.tensor) and not coeff.requires_grad:
                         coeff = qml.math.toarray(coeff)
 
-                    res = res + (
+                    res = qml.math.convert_like(res, product) + (
                         qml.math.cast(qml.math.convert_like(coeff, product), "complex128") * product
                     )
             return qml.math.real(res)
@@ -536,6 +536,7 @@ def capabilities(cls):
             returns_state=True,
             passthru_devices={
                 "tf": "default.qubit.tf",
+                "torch": "default.qubit.torch",
                 "autograd": "default.qubit.autograd",
                 "jax": "default.qubit.jax",
             },
@@ -609,7 +610,7 @@ def _apply_state_vector(self, state, device_wires):
         if state.ndim != 1 or n_state_vector != 2 ** len(device_wires):
             raise ValueError("State vector must be of length 2**wires.")
 
-        if not np.allclose(np.linalg.norm(state, ord=2), 1.0, atol=tolerance):
+        if not qml.math.allclose(qml.math.linalg.norm(state, ord=2), 1.0, atol=tolerance):
             raise ValueError("Sum of amplitudes-squared does not equal one.")
 
         if len(device_wires) == self.num_wires and sorted(device_wires) == device_wires:

diff --git a/pennylane/devices/default_qubit_torch.py b/pennylane/devices/default_qubit_torch.py
@@ -0,0 +1,301 @@
+# Copyright 2018-2021 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 module contains a PyTorch implementation of the :class:`~.DefaultQubit`
+reference plugin.
+"""
+import semantic_version
+
+try:
+    import torch
+
+    VERSION_SUPPORT = semantic_version.match(">=1.8.1", torch.__version__)
+    if not VERSION_SUPPORT:
+        raise ImportError("default.qubit.torch device requires Torch>=1.8.1")
+
+except ImportError as e:
+    raise ImportError("default.qubit.torch device requires Torch>=1.8.1") from e
+
+import numpy as np
+from pennylane.operation import DiagonalOperation
+from pennylane.devices import torch_ops
+from . import DefaultQubit
+
+
+class DefaultQubitTorch(DefaultQubit):
+    """Simulator plugin based on ``"default.qubit"``, written using PyTorch.
+
+    **Short name:** ``default.qubit.torch``
+
+    This device provides a pure-state qubit simulator written using PyTorch.
+    As a result, it supports classical backpropagation as a means to compute the Jacobian. This can
+    be faster than the parameter-shift rule for analytic quantum gradients
+    when the number of parameters to be optimized is large.
+
+    To use this device, you will need to install PyTorch:
+
+    .. code-block:: console
+
+        pip install torch>=1.8.0
+
+    **Example**
+
+    The ``default.qubit.torch`` is designed to be used with end-to-end classical backpropagation
+    (``diff_method="backprop"``) and the PyTorch interface. This is the default method
+    of differentiation when creating a QNode with this device.
+
+    Using this method, the created QNode is a 'white-box', and is
+    tightly integrated with your PyTorch computation:
+
+    .. code-block:: python
+
+        dev = qml.device("default.qubit.torch", wires=1)
+
+        @qml.qnode(dev, interface="torch", diff_method="backprop")
+        def circuit(x):
+            qml.RX(x[1], wires=0)
+            qml.Rot(x[0], x[1], x[2], wires=0)
+            return qml.expval(qml.PauliZ(0))
+
+    >>> weights = torch.tensor([0.2, 0.5, 0.1], requires_grad=True)
+    >>> res = circuit(weights)
+    >>> res.backward()
+    >>> print(weights.grad)
+    tensor([-2.2527e-01, -1.0086e+00,  1.3878e-17])
+
+    Autograd mode will also work when using classical backpropagation:
+
+    >>> def cost(weights):
+    ...    return torch.sum(circuit(weights)**3) - 1
+    >>> res = circuit(weights)
+    >>> res.backward()
+    >>> print(weights.grad)
+    tensor([-4.5053e-01, -2.0173e+00,  5.9837e-17])
+
+    Executing the pipeline in PyTorch will allow the whole computation to be run on the GPU,
+    and therefore providing an acceleration. Your parameters need to be instantiated on the same
+    device as the backend device.
+
+    .. code-block:: python
+
+        dev = qml.device("default.qubit.torch", wires=1, torch_device='cuda')
+
+        @qml.qnode(dev, interface="torch", diff_method="backprop")
+        def circuit(x):
+            qml.RX(x[1], wires=0)
+            qml.Rot(x[0], x[1], x[2], wires=0)
+            return qml.expval(qml.PauliZ(0))
+
+    >>> weights = torch.tensor([0.2, 0.5, 0.1], requires_grad=True, device='cuda')
+    >>> res = circuit(weights)
+    >>> res.backward()
+    >>> print(weights.grad)
+    tensor([-2.2527e-01, -1.0086e+00,  1.3878e-17])
+
+
+    There are a couple of things to keep in mind when using the ``"backprop"``
+    differentiation method for QNodes:
+
+    * You must use the ``"torch"`` interface for classical backpropagation, as PyTorch is
+      used as the device backend.
+
+    * Only exact expectation values, variances, and probabilities are differentiable.
+      When instantiating the device with ``shots!=None``, differentiating QNode
+      outputs will result in ``None``.
+
+    If you wish to use a different machine-learning interface, or prefer to calculate quantum
+    gradients using the ``parameter-shift`` or ``finite-diff`` differentiation methods,
+    consider using the ``default.qubit`` device instead.
+
+    Args:
+        wires (int, Iterable): Number of subsystems represented by the device,
+            or iterable that contains unique labels for the subsystems. Default 1 if not specified.
+        shots (None, int): How many times the circuit should be evaluated (or sampled) to estimate
+            the expectation values. Defaults to ``None`` if not specified, which means
+            that the device returns analytical results.
+            If ``shots > 0`` is used, the ``diff_method="backprop"``
+            QNode differentiation method is not supported and it is recommended to consider
+            switching device to ``default.qubit`` and using ``diff_method="parameter-shift"``.
+        torch_device='cpu' (str): the device on which the computation will be run, ``'cpu'`` or ``'cuda'``
+    """
+
+    name = "Default qubit (Torch) PennyLane plugin"
+    short_name = "default.qubit.torch"
+
+    parametric_ops = {
+        "PhaseShift": torch_ops.PhaseShift,
+        "ControlledPhaseShift": torch_ops.ControlledPhaseShift,
+        "RX": torch_ops.RX,
+        "RY": torch_ops.RY,
+        "RZ": torch_ops.RZ,
+        "MultiRZ": torch_ops.MultiRZ,
+        "Rot": torch_ops.Rot,
+        "CRX": torch_ops.CRX,
+        "CRY": torch_ops.CRY,
+        "CRZ": torch_ops.CRZ,
+        "CRot": torch_ops.CRot,
+        "IsingXX": torch_ops.IsingXX,
+        "IsingYY": torch_ops.IsingYY,
+        "IsingZZ": torch_ops.IsingZZ,
+        "SingleExcitation": torch_ops.SingleExcitation,
+        "SingleExcitationPlus": torch_ops.SingleExcitationPlus,
+        "SingleExcitationMinus": torch_ops.SingleExcitationMinus,
+        "DoubleExcitation": torch_ops.DoubleExcitation,
+        "DoubleExcitationPlus": torch_ops.DoubleExcitationPlus,
+        "DoubleExcitationMinus": torch_ops.DoubleExcitationMinus,
+    }
+
+    C_DTYPE = torch.complex128
+    R_DTYPE = torch.float64
+
+    _abs = staticmethod(torch.abs)
+    _einsum = staticmethod(torch.einsum)
+    _flatten = staticmethod(torch.flatten)
+    _reshape = staticmethod(torch.reshape)
+    _roll = staticmethod(torch.roll)
+    _stack = staticmethod(lambda arrs, axis=0, out=None: torch.stack(arrs, axis=axis, out=out))
+    _tensordot = staticmethod(
+        lambda a, b, axes: torch.tensordot(
+            a, b, axes if isinstance(axes, int) else tuple(map(list, axes))
+        )
+    )
+    _transpose = staticmethod(lambda a, axes=None: a.permute(*axes))
+    _asnumpy = staticmethod(lambda x: x.cpu().numpy())
+    _conj = staticmethod(torch.conj)
+    _imag = staticmethod(torch.imag)
+    _norm = staticmethod(torch.norm)
+    _flatten = staticmethod(torch.flatten)
+
+    def __init__(self, wires, *, shots=None, analytic=None, torch_device="cpu"):
+        self._torch_device = torch_device
+        super().__init__(wires, shots=shots, cache=0, analytic=analytic)
+
+        # Move state to torch device (e.g. CPU, GPU, XLA, ...)
+        self._state.requires_grad = True
+        self._state = self._state.to(self._torch_device)
+        self._pre_rotated_state = self._state
+
+    @staticmethod
+    def _asarray(a, dtype=None):
+        if isinstance(a, list):
+            # Handle unexpected cases where we don't have a list of tensors
+            if not isinstance(a[0], torch.Tensor):
+                res = np.asarray(a)
+                res = torch.from_numpy(res)
+            else:
+                res = torch.cat([torch.reshape(i, (-1,)) for i in a], dim=0)
+            res = torch.cat([torch.reshape(i, (-1,)) for i in res], dim=0)
+        else:
+            res = torch.as_tensor(a, dtype=dtype)
+        return res
+
+    @staticmethod
+    def _dot(x, y):
+        if x.device != y.device:
+            if x.device != "cpu":
+                return torch.tensordot(x, y.to(x.device), dims=1)
+            if y.device != "cpu":
+                return torch.tensordot(x.to(y.device), y, dims=1)
+
+        return torch.tensordot(x, y, dims=1)
+
+    def _cast(self, a, dtype=None):
+        return torch.as_tensor(self._asarray(a, dtype=dtype), device=self._torch_device)
+
+    @staticmethod
+    def _reduce_sum(array, axes):
+        if not axes:
+            return array
+        return torch.sum(array, dim=axes)
+
+    @staticmethod
+    def _conj(array):
+        if isinstance(array, torch.Tensor):
+            return torch.conj(array)
+        return np.conj(array)
+
+    @staticmethod
+    def _scatter(indices, array, new_dimensions):
+
+        # `array` is now a torch tensor
+        tensor = array
+        new_tensor = torch.zeros(new_dimensions, dtype=tensor.dtype, device=tensor.device)
+        new_tensor[indices] = tensor
+        return new_tensor
+
+    @classmethod
+    def capabilities(cls):
+        capabilities = super().capabilities().copy()
+        capabilities.update(passthru_interface="torch", supports_reversible_diff=False)
+        return capabilities
+
+    def _get_unitary_matrix(self, unitary):
+        """Return the matrix representing a unitary operation.
+
+        Args:
+            unitary (~.Operation): a PennyLane unitary operation
+
+        Returns:
+            torch.Tensor[complex]: Returns a 2D matrix representation of
+            the unitary in the computational basis, or, in the case of a diagonal unitary,
+            a 1D array representing the matrix diagonal.
+        """
+        op_name = unitary.base_name
+        if op_name in self.parametric_ops:
+            if op_name == "MultiRZ":
+                mat = self.parametric_ops[op_name](
+                    *unitary.parameters, len(unitary.wires), device=self._torch_device
+                )
+            else:
+                mat = self.parametric_ops[op_name](*unitary.parameters, device=self._torch_device)
+            if unitary.inverse:
+                if isinstance(unitary, DiagonalOperation):
+                    mat = self._conj(mat)
+                else:
+                    mat = self._transpose(self._conj(mat), axes=[1, 0])
+            return mat
+
+        if isinstance(unitary, DiagonalOperation):
+            return self._asarray(unitary.eigvals, dtype=self.C_DTYPE)
+        return self._asarray(unitary.matrix, dtype=self.C_DTYPE)
+
+    def sample_basis_states(self, number_of_states, state_probability):
+        """Sample from the computational basis states based on the state
+        probability.
+
+        This is an auxiliary method to the ``generate_samples`` method.
+
+        Args:
+            number_of_states (int): the number of basis states to sample from
+            state_probability (torch.Tensor[float]): the computational basis probability vector
+
+        Returns:
+            List[int]: the sampled basis states
+        """
+        return super().sample_basis_states(
+            number_of_states, state_probability.cpu().detach().numpy()
+        )
+
+    def _apply_operation(self, state, operation):
+        """Applies operations to the input state.
+
+        Args:
+            state (torch.Tensor[complex]): input state
+            operation (~.Operation): operation to apply on the device
+
+        Returns:
+            torch.Tensor[complex]: output state
+        """
+        if state.device != self._torch_device:
+            state = state.to(self._torch_device)
+        return super()._apply_operation(state, operation)
diff --git a/pennylane/devices/tests/conftest.py b/pennylane/devices/tests/conftest.py
@@ -33,7 +33,12 @@
 # Number of shots to call the devices with
 N_SHOTS = 1e6
 # List of all devices that are included in PennyLane
-LIST_CORE_DEVICES = {"default.qubit", "default.qubit.tf", "default.qubit.autograd"}
+LIST_CORE_DEVICES = {
+    "default.qubit",
+    "default.qubit.torch",
+    "default.qubit.tf",
+    "default.qubit.autograd",
+}
 
 
 @pytest.fixture(scope="function")