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qiskit-terra / opflow / gradients / gradient.py
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# This code is part of Qiskit.
#
# (C) Copyright IBM 2020, 2023.
#
# This code is licensed under the Apache License, Version 2.0. You may
# obtain a copy of this license in the LICENSE.txt file in the root directory
# of this source tree or at http://www.apache.org/licenses/LICENSE-2.0.
#
# Any modifications or derivative works of this code must retain this
# copyright notice, and modified files need to carry a notice indicating
# that they have been altered from the originals.

"""The base interface for Opflow's gradient."""

from typing import Union, List, Optional
import functools
import numpy as np

from qiskit.circuit.quantumcircuit import _compare_parameters
from qiskit.circuit import ParameterExpression, ParameterVector
from qiskit.utils import optionals as _optionals
from qiskit.utils.deprecation import deprecate_func
from .circuit_gradients.circuit_gradient import CircuitGradient
from ..expectations.pauli_expectation import PauliExpectation
from .gradient_base import GradientBase
from .derivative_base import _coeff_derivative
from ..list_ops.composed_op import ComposedOp
from ..list_ops.list_op import ListOp
from ..list_ops.summed_op import SummedOp
from ..list_ops.tensored_op import TensoredOp
from ..operator_base import OperatorBase
from ..operator_globals import Zero, One
from ..state_fns.circuit_state_fn import CircuitStateFn
from ..exceptions import OpflowError


class Gradient(GradientBase):
    """Deprecated: Convert an operator expression to the first-order gradient."""

    @deprecate_func(
        since="0.24.0",
        additional_msg="For code migration guidelines, visit https://qisk.it/opflow_migration.",
    )
    def __init__(self, grad_method: Union[str, CircuitGradient] = "param_shift", **kwargs):
        super().__init__(grad_method=grad_method, **kwargs)

    def convert(
        self,
        operator: OperatorBase,
        params: Optional[
            Union[ParameterVector, ParameterExpression, List[ParameterExpression]]
        ] = None,
    ) -> OperatorBase:
        r"""
        Args:
            operator: The operator we are taking the gradient of.
            params: The parameters we are taking the gradient with respect to. If not
                explicitly passed, they are inferred from the operator and sorted by name.

        Returns:
            An operator whose evaluation yields the Gradient.

        Raises:
            ValueError: If ``params`` contains a parameter not present in ``operator``.
            ValueError: If ``operator`` is not parameterized.
        """
        if len(operator.parameters) == 0:
            raise ValueError("The operator we are taking the gradient of is not parameterized!")
        if params is None:
            params = sorted(operator.parameters, key=functools.cmp_to_key(_compare_parameters))
        if isinstance(params, (ParameterVector, list)):
            param_grads = [self.convert(operator, param) for param in params]
            absent_params = [
                params[i] for i, grad_ops in enumerate(param_grads) if grad_ops is None
            ]
            if len(absent_params) > 0:
                raise ValueError(
                    "The following parameters do not appear in the provided operator: ",
                    absent_params,
                )
            return ListOp(param_grads)

        param = params
        # Preprocessing
        expec_op = PauliExpectation(group_paulis=False).convert(operator).reduce()
        cleaned_op = self._factor_coeffs_out_of_composed_op(expec_op)
        return self.get_gradient(cleaned_op, param)

    # pylint: disable=too-many-return-statements
    def get_gradient(
        self,
        operator: OperatorBase,
        params: Union[ParameterExpression, ParameterVector, List[ParameterExpression]],
    ) -> OperatorBase:
        """Get the gradient for the given operator w.r.t. the given parameters

        Args:
            operator: Operator w.r.t. which we take the gradient.
            params: Parameters w.r.t. which we compute the gradient.

        Returns:
            Operator which represents the gradient w.r.t. the given params.

        Raises:
            ValueError: If ``params`` contains a parameter not present in ``operator``.
            OpflowError: If the coefficient of the operator could not be reduced to 1.
            OpflowError: If the differentiation of a combo_fn requires JAX but the package is not
                       installed.
            TypeError: If the operator does not include a StateFn given by a quantum circuit
            Exception: Unintended code is reached
            MissingOptionalLibraryError: jax not installed
        """

        def is_coeff_c(coeff, c):
            if isinstance(coeff, ParameterExpression):
                expr = coeff._symbol_expr
                return expr == c
            return coeff == c

        def is_coeff_c_abs(coeff, c):
            if isinstance(coeff, ParameterExpression):
                expr = coeff._symbol_expr
                return np.abs(expr) == c
            return np.abs(coeff) == c

        if isinstance(params, (ParameterVector, list)):
            param_grads = [self.get_gradient(operator, param) for param in params]
            # If get_gradient returns None, then the corresponding parameter was probably not
            # present in the operator. This needs to be looked at more carefully as other things can
            # probably trigger a return of None.
            absent_params = [
                params[i] for i, grad_ops in enumerate(param_grads) if grad_ops is None
            ]
            if len(absent_params) > 0:
                raise ValueError(
                    "The following parameters do not appear in the provided operator: ",
                    absent_params,
                )
            return ListOp(param_grads)

        # By now params is a single parameter
        param = params
        # Handle Product Rules
        if not is_coeff_c(operator._coeff, 1.0) and not is_coeff_c(operator._coeff, 1.0j):
            # Separate the operator from the coefficient
            coeff = operator._coeff
            op = operator / coeff
            if np.iscomplex(coeff):
                from .circuit_gradients.lin_comb import LinComb

                if isinstance(self.grad_method, LinComb):
                    op *= 1j
                    coeff /= 1j

            # Get derivative of the operator (recursively)
            d_op = self.get_gradient(op, param)
            # ..get derivative of the coeff
            d_coeff = _coeff_derivative(coeff, param)

            grad_op = 0
            if d_op != ~Zero @ One and not is_coeff_c(coeff, 0.0):
                grad_op += coeff * d_op
            if op != ~Zero @ One and not is_coeff_c(d_coeff, 0.0):
                grad_op += d_coeff * op
            if grad_op == 0:
                grad_op = ~Zero @ One
            return grad_op

        # Base Case, you've hit a ComposedOp!
        # Prior to execution, the composite operator was standardized and coefficients were
        # collected. Any operator measurements were converted to Pauli-Z measurements and rotation
        # circuits were applied. Additionally, all coefficients within ComposedOps were collected
        # and moved out front.
        if isinstance(operator, ComposedOp):

            # Gradient of an expectation value
            if not is_coeff_c_abs(operator._coeff, 1.0):
                raise OpflowError(
                    "Operator pre-processing failed. Coefficients were not properly "
                    "collected inside the ComposedOp."
                )

            # Do some checks to make sure operator is sensible
            # TODO add compatibility with sum of circuit state fns
            if not isinstance(operator[-1], CircuitStateFn):
                raise TypeError(
                    "The gradient framework is compatible with states that are given as "
                    "CircuitStateFn"
                )

            return self.grad_method.convert(operator, param)

        elif isinstance(operator, CircuitStateFn):
            # Gradient of an a state's sampling probabilities
            if not is_coeff_c(operator._coeff, 1.0):
                raise OpflowError(
                    "Operator pre-processing failed. Coefficients were not properly "
                    "collected inside the ComposedOp."
                )
            return self.grad_method.convert(operator, param)

        # Handle the chain rule
        elif isinstance(operator, ListOp):
            grad_ops = [self.get_gradient(op, param) for op in operator.oplist]

            # pylint: disable=comparison-with-callable
            if operator.combo_fn == ListOp.default_combo_fn:  # If using default
                return ListOp(oplist=grad_ops)
            elif isinstance(operator, SummedOp):
                return SummedOp(oplist=[grad for grad in grad_ops if grad != ~Zero @ One]).reduce()
            elif isinstance(operator, TensoredOp):
                return TensoredOp(oplist=grad_ops)

            if operator.grad_combo_fn:
                grad_combo_fn = operator.grad_combo_fn
            else:
                _optionals.HAS_JAX.require_now("automatic differentiation")
                from jax import jit, grad

                grad_combo_fn = jit(grad(operator.combo_fn, holomorphic=True))

            def chain_rule_combo_fn(x):
                result = np.dot(x[1], x[0])
                if isinstance(result, np.ndarray):
                    result = list(result)
                return result

            return ListOp(
                [ListOp(operator.oplist, combo_fn=grad_combo_fn), ListOp(grad_ops)],
                combo_fn=chain_rule_combo_fn,
            )