Source code for pennylane.templates.layers.particle_conserving_u2

# 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.
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r"""
Contains the hardware-efficient ParticleConservingU2 template.
"""
# pylint: disable-msg=too-many-branches,too-many-arguments,protected-access
import pennylane as qml
from pennylane.operation import Operation, AnyWires


def u2_ex_gate(phi, wires=None):
    r"""Implements the two-qubit exchange gate :math:`U_{2,\mathrm{ex}}` proposed in
    `arXiv:1805.04340 <https://arxiv.org/abs/1805.04340>`_ to build particle-conserving VQE ansatze
    for Quantum Chemistry simulations.

    The unitary matrix :math:`U_{2, \mathrm{ex}}` acts on the Hilbert space of two qubits

    .. math::

        U_{2, \mathrm{ex}}(\phi) = \left(\begin{array}{cccc}
        1 & 0 & 0 & 0 \\
        0 & \mathrm{cos}(\phi) & -i\;\mathrm{sin}(\phi) & 0 \\
        0 & -i\;\mathrm{sin}(\phi) & \mathrm{cos}(\phi) & 0 \\
        0 & 0 & 0 & 1 \\
        \end{array}\right).

    Args:
        phi (float): angle entering the controlled-RX operator :math:`CRX(2\phi)`
        wires (list[Wires]): the two wires ``n`` and ``m`` the circuit acts on

    Returns:
        list[.Operator]: sequence of operators defined by this function
    """
    return [qml.CNOT(wires=wires), qml.CRX(2 * phi, wires=wires[::-1]), qml.CNOT(wires=wires)]


[docs]class ParticleConservingU2(Operation): r"""Implements the heuristic VQE ansatz for Quantum Chemistry simulations using the particle-conserving entangler :math:`U_\mathrm{ent}(\vec{\theta}, \vec{\phi})` proposed in `arXiv:1805.04340 <https://arxiv.org/abs/1805.04340>`_. This template prepares :math:`N`-qubit trial states by applying :math:`D` layers of the entangler block :math:`U_\mathrm{ent}(\vec{\theta}, \vec{\phi})` to the Hartree-Fock state .. math:: \vert \Psi(\vec{\theta}, \vec{\phi}) \rangle = \hat{U}^{(D)}_\mathrm{ent}(\vec{\theta}_D, \vec{\phi}_D) \dots \hat{U}^{(2)}_\mathrm{ent}(\vec{\theta}_2, \vec{\phi}_2) \hat{U}^{(1)}_\mathrm{ent}(\vec{\theta}_1, \vec{\phi}_1) \vert \mathrm{HF}\rangle, where :math:`\hat{U}^{(i)}_\mathrm{ent}(\vec{\theta}_i, \vec{\phi}_i) = \hat{R}_\mathrm{z}(\vec{\theta}_i) \hat{U}_\mathrm{2,\mathrm{ex}}(\vec{\phi}_i)`. The circuit implementing the entangler blocks is shown in the figure below: | .. figure:: ../../_static/templates/layers/particle_conserving_u2.png :align: center :width: 60% :target: javascript:void(0); | Each layer contains :math:`N` rotation gates :math:`R_\mathrm{z}(\vec{\theta})` and :math:`N-1` particle-conserving exchange gates :math:`U_{2,\mathrm{ex}}(\phi)` that act on pairs of nearest-neighbors qubits. The repeated units across several qubits are shown in dotted boxes. The unitary matrix representing :math:`U_{2,\mathrm{ex}}(\phi)` (`arXiv:1805.04340 <https://arxiv.org/abs/1805.04340>`_) is decomposed into its elementary gates and implemented in the :func:`~.u2_ex_gate` function using PennyLane quantum operations. | .. figure:: ../../_static/templates/layers/u2_decomposition.png :align: center :width: 60% :target: javascript:void(0); | Args: weights (tensor_like): Weight tensor of shape ``(D, M)`` where ``D`` is the number of layers and ``M`` = ``2N-1`` is the total number of rotation ``(N)`` and exchange ``(N-1)`` gates per layer. wires (Iterable): wires that the template acts on init_state (tensor_like): iterable or shape ``(len(wires),)`` tensor representing the Hartree-Fock state used to initialize the wires. .. details:: :title: Usage Details #. The number of wires has to be equal to the number of spin orbitals included in the active space. #. The number of trainable parameters scales with the number of layers :math:`D` as :math:`D(2N-1)`. An example of how to use this template is shown below: .. code-block:: python import pennylane as qml import numpy as np from functools import partial # Build the electronic Hamiltonian symbols, coordinates = (['H', 'H'], np.array([0., 0., -0.66140414, 0., 0., 0.66140414])) h, qubits = qml.qchem.molecular_hamiltonian(symbols, coordinates) # Define the HF state ref_state = qml.qchem.hf_state(2, qubits) # Define the device dev = qml.device('default.qubit', wires=qubits) # Define the ansatz ansatz = partial(qml.ParticleConservingU2, init_state=ref_state) # Define the cost function cost_fn = qml.ExpvalCost(ansatz, h, dev) # Compute the expectation value of 'h' for a given set of parameters layers = 1 shape = qml.ParticleConservingU2.shape(layers, qubits) params = np.random.random(shape) print(cost_fn(params)) **Parameter shape** The shape of the trainable weights tensor can be computed by the static method :meth:`~qml.ParticleConservingU2.shape` and used when creating randomly initialised weight tensors: .. code-block:: python shape = qml.ParticleConservingU2.shape(n_layers=2, n_wires=2) params = np.random.random(size=shape) """ num_wires = AnyWires grad_method = None def __init__(self, weights, wires, init_state=None, do_queue=True, id=None): if len(wires) < 2: raise ValueError( f"This template requires the number of qubits to be greater than one;" f"got a wire sequence with {len(wires)} elements" ) shape = qml.math.shape(weights) if len(shape) != 2: raise ValueError(f"Weights tensor must be 2-dimensional; got shape {shape}") if shape[1] != 2 * len(wires) - 1: raise ValueError( f"Weights tensor must have a second dimension of length {2 * len(wires) - 1}; got {shape[1]}" ) self._hyperparameters = {"init_state": qml.math.toarray(init_state)} super().__init__(weights, wires=wires, do_queue=do_queue, id=id) @property def num_params(self): return 1
[docs] @staticmethod def compute_decomposition(weights, wires, init_state): # pylint: disable=arguments-differ r"""Representation of the ParticleConservingU2operator as a product of other operators. .. math:: O = O_1 O_2 \dots O_n. .. seealso:: :meth:`~.ParticleConservingU2.decomposition`. Args: weights (tensor_like): Weight tensor of shape ``(D, M)`` where ``D`` is the number of layers and ``M`` = ``2N-1`` is the total number of rotation ``(N)`` and exchange ``(N-1)`` gates per layer. wires (Any or Iterable[Any]): wires that the operator acts on init_state (tensor_like): iterable or shape ``(len(wires),)`` tensor representing the Hartree-Fock state used to initialize the wires. Returns: list[.Operator]: decomposition of the operator **Example** >>> torch.tensor([[0.3, 1., 0.2]]) >>> qml.ParticleConservingU2.compute_decomposition(weights, wires=["a", "b"], init_state=[0, 1]) [BasisEmbedding(wires=['a', 'b']), RZ(tensor(0.3000), wires=['a']), RZ(tensor(1.), wires=['b']), CNOT(wires=['a', 'b']), CRX(tensor(0.4000), wires=['b', 'a']), CNOT(wires=['a', 'b'])] """ nm_wires = [wires[l : l + 2] for l in range(0, len(wires) - 1, 2)] nm_wires += [wires[l : l + 2] for l in range(1, len(wires) - 1, 2)] n_layers = qml.math.shape(weights)[0] op_list = [qml.BasisEmbedding(init_state, wires=wires)] for l in range(n_layers): for j, _ in enumerate(wires): op_list.append(qml.RZ(weights[l, j], wires=wires[j])) for i, wires_ in enumerate(nm_wires): op_list.extend(u2_ex_gate(weights[l, len(wires) + i], wires=wires_)) return op_list
[docs] @staticmethod def shape(n_layers, n_wires): r"""Returns the shape of the weight tensor required for this template. Args: n_layers (int): number of layers n_wires (int): number of qubits Returns: tuple[int]: shape """ if n_wires < 2: raise ValueError( f"The number of qubits must be greater than one; got 'n_wires' = {n_wires}" ) return n_layers, 2 * n_wires - 1