#   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.

"""Transformations acting on operators and RDMs."""
from __future__ import absolute_import

import itertools

import numpy
from future.utils import iteritems

from openfermion.config import EQ_TOLERANCE
from openfermion.hamiltonians import MolecularData
from openfermion.ops import (FermionOperator,
                             normal_ordered,
                             InteractionOperator,
                             InteractionRDM,
                             PolynomialTensor,
                             QuadraticHamiltonian,
                             QubitOperator)
from openfermion.ops._interaction_operator import InteractionOperatorError
from openfermion.ops._quadratic_hamiltonian import QuadraticHamiltonianError
from openfermion.utils import (count_qubits,
                               jordan_wigner_sparse,
                               qubit_operator_sparse)


def get_sparse_operator(operator, n_qubits=None):
    """Map a FermionOperator, QubitOperator, or PolyomialTensor to a
    sparse matrix."""
    if isinstance(operator, PolynomialTensor):
        return polynomial_tensor_sparse(operator)
    elif isinstance(operator, FermionOperator):
        return jordan_wigner_sparse(operator, n_qubits)
    elif isinstance(operator, QubitOperator):
        return qubit_operator_sparse(operator, n_qubits)


def polynomial_tensor_sparse(polynomial_tensor):
    fermion_operator = get_fermion_operator(polynomial_tensor)
    sparse_operator = jordan_wigner_sparse(fermion_operator)
    return sparse_operator


def get_interaction_rdm(qubit_operator, n_qubits=None):
    """Build an InteractionRDM from measured qubit operators.

    Returns: An InteractionRDM object.
    """
    # Avoid circular import.
    from openfermion.transforms import jordan_wigner
    if n_qubits is None:
        n_qubits = count_qubits(qubit_operator)
    one_rdm = numpy.zeros((n_qubits,) * 2, dtype=complex)
    two_rdm = numpy.zeros((n_qubits,) * 4, dtype=complex)

    # One-RDM.
    for i, j in itertools.product(range(n_qubits), repeat=2):
        transformed_operator = jordan_wigner(FermionOperator(((i, 1), (j, 0))))
        for term, coefficient in iteritems(transformed_operator.terms):
            if term in qubit_operator.terms:
                one_rdm[i, j] += coefficient * qubit_operator.terms[term]

    # Two-RDM.
    for i, j, k, l in itertools.product(range(n_qubits), repeat=4):
        transformed_operator = jordan_wigner(FermionOperator(((i, 1), (j, 1),
                                                              (k, 0), (l, 0))))
        for term, coefficient in iteritems(transformed_operator.terms):
            if term in qubit_operator.terms:
                two_rdm[i, j, k, l] += coefficient * qubit_operator.terms[term]

    return InteractionRDM(one_rdm, two_rdm)


def get_interaction_operator(fermion_operator, n_qubits=None):
    """Convert a 2-body fermionic operator to InteractionOperator.

    This function should only be called on fermionic operators which
    consist of only a_p^\dagger a_q and a_p^\dagger a_q^\dagger a_r a_s
    terms. The one-body terms are stored in a matrix, one_body[p, q], and
    the two-body terms are stored in a tensor, two_body[p, q, r, s].

    Returns:
       interaction_operator: An instance of the InteractionOperator class.

    Raises:
        TypeError: Input must be a FermionOperator.
        TypeError: FermionOperator does not map to InteractionOperator.

    Warning:
        Even assuming that each creation or annihilation operator appears
        at most a constant number of times in the original operator, the
        runtime of this method is exponential in the number of qubits.
    """
    if not isinstance(fermion_operator, FermionOperator):
        raise TypeError('Input must be a FermionOperator.')

    if n_qubits is None:
        n_qubits = count_qubits(fermion_operator)
    if n_qubits < count_qubits(fermion_operator):
        raise ValueError('Invalid number of qubits specified.')

    # Normal order the terms and initialize.
    fermion_operator = normal_ordered(fermion_operator)
    constant = 0.
    one_body = numpy.zeros((n_qubits, n_qubits), complex)
    two_body = numpy.zeros((n_qubits, n_qubits,
                            n_qubits, n_qubits), complex)

    # Loop through terms and assign to matrix.
    for term in fermion_operator.terms:
        coefficient = fermion_operator.terms[term]
        # Ignore this term if the coefficient is zero
        if abs(coefficient) < EQ_TOLERANCE:
            continue

        # Handle constant shift.
        if len(term) == 0:
            constant = coefficient

        elif len(term) == 2:
            # Handle one-body terms.
            if [operator[1] for operator in term] == [1, 0]:
                p, q = [operator[0] for operator in term]
                one_body[p, q] = coefficient
            else:
                raise InteractionOperatorError('FermionOperator does not map '
                                               'to InteractionOperator.')

        elif len(term) == 4:
            # Handle two-body terms.
            if [operator[1] for operator in term] == [1, 1, 0, 0]:
                p, q, r, s = [operator[0] for operator in term]
                two_body[p, q, r, s] = coefficient
            else:
                raise InteractionOperatorError('FermionOperator does not map '
                                               'to InteractionOperator.')

        else:
            # Handle non-molecular Hamiltonian.
            raise InteractionOperatorError('FermionOperator does not map '
                                           'to InteractionOperator.')

    # Form InteractionOperator and return.
    interaction_operator = InteractionOperator(constant, one_body, two_body)
    return interaction_operator


def get_quadratic_hamiltonian(fermion_operator,
                              chemical_potential=0., n_qubits=None):
    """Convert a quadratic fermionic operator to QuadraticHamiltonian.

    This function should only be called on fermionic operators which
    consist of only a_p^\dagger a_q, a_p^\dagger a_q^\dagger, and a_p a_q
    terms.

    Returns:
       quadratic_hamiltonian: An instance of the QuadraticHamiltonian class.

    Raises:
        TypeError: Input must be a FermionOperator.
        TypeError: FermionOperator does not map to QuadraticHamiltonian.

    Warning:
        Even assuming that each creation or annihilation operator appears
        at most a constant number of times in the original operator, the
        runtime of this method is exponential in the number of qubits.
    """
    if not isinstance(fermion_operator, FermionOperator):
        raise TypeError('Input must be a FermionOperator.')

    if n_qubits is None:
        n_qubits = count_qubits(fermion_operator)
    if n_qubits < count_qubits(fermion_operator):
        raise ValueError('Invalid number of qubits specified.')

    # Normal order the terms and initialize.
    fermion_operator = normal_ordered(fermion_operator)
    constant = 0.
    combined_hermitian_part = numpy.zeros((n_qubits, n_qubits), complex)
    antisymmetric_part = numpy.zeros((n_qubits, n_qubits), complex)

    # Loop through terms and assign to matrix.
    for term in fermion_operator.terms:
        coefficient = fermion_operator.terms[term]
        # Ignore this term if the coefficient is zero
        if abs(coefficient) < EQ_TOLERANCE:
            continue

        if len(term) == 0:
            # Constant term
            constant = coefficient
        elif len(term) == 2:
            ladder_type = [operator[1] for operator in term]
            p, q = [operator[0] for operator in term]

            if ladder_type == [1, 0]:
                combined_hermitian_part[p, q] = coefficient
            elif ladder_type == [1, 1]:
                # Need to check that the corresponding [0, 0] term is present
                conjugate_term = ((p, 0), (q, 0))
                if conjugate_term not in fermion_operator.terms:
                    raise QuadraticHamiltonianError(
                        'FermionOperator does not map '
                        'to QuadraticHamiltonian (not Hermitian).')
                else:
                    matching_coefficient = -fermion_operator.terms[
                        conjugate_term].conjugate()
                    discrepancy = abs(coefficient - matching_coefficient)
                    if discrepancy > EQ_TOLERANCE:
                        raise QuadraticHamiltonianError(
                            'FermionOperator does not map '
                            'to QuadraticHamiltonian (not Hermitian).')
                antisymmetric_part[p, q] += .5 * coefficient
                antisymmetric_part[q, p] -= .5 * coefficient
            else:
                # ladder_type == [0, 0]
                # Need to check that the corresponding [1, 1] term is present
                conjugate_term = ((p, 1), (q, 1))
                if conjugate_term not in fermion_operator.terms:
                    raise QuadraticHamiltonianError(
                        'FermionOperator does not map '
                        'to QuadraticHamiltonian (not Hermitian).')
                else:
                    matching_coefficient = -fermion_operator.terms[
                        conjugate_term].conjugate()
                    discrepancy = abs(coefficient - matching_coefficient)
                    if discrepancy > EQ_TOLERANCE:
                        raise QuadraticHamiltonianError(
                            'FermionOperator does not map '
                            'to QuadraticHamiltonian (not Hermitian).')
                antisymmetric_part[p, q] -= .5 * coefficient.conjugate()
                antisymmetric_part[q, p] += .5 * coefficient.conjugate()
        else:
            # Operator contains non-quadratic terms
            raise QuadraticHamiltonianError('FermionOperator does not map '
                                            'to QuadraticHamiltonian '
                                            '(contains non-quadratic terms).')

    # Compute Hermitian part
    hermitian_part = (combined_hermitian_part +
                      chemical_potential * numpy.eye(n_qubits))

    # Check that the operator is Hermitian
    difference = hermitian_part - hermitian_part.T.conj()
    discrepancy = numpy.max(numpy.abs(difference))
    if discrepancy > EQ_TOLERANCE:
        raise QuadraticHamiltonianError(
            'FermionOperator does not map '
            'to QuadraticHamiltonian (not Hermitian).')

    # Form QuadraticHamiltonian and return.
    discrepancy = numpy.max(numpy.abs(antisymmetric_part))
    if discrepancy < EQ_TOLERANCE:
        # Hamiltonian conserves particle number
        quadratic_hamiltonian = QuadraticHamiltonian(
            constant, hermitian_part, chemical_potential=chemical_potential)
    else:
        # Hamiltonian does not conserve particle number
        quadratic_hamiltonian = QuadraticHamiltonian(
            constant, hermitian_part, antisymmetric_part, chemical_potential)

    return quadratic_hamiltonian


def get_fermion_operator(polynomial_tensor):
    """Output PolynomialTensor as instance of FermionOperator class.

    Returns:
        fermion_operator: An instance of the FermionOperator class.
    """
    fermion_operator = FermionOperator()
    n_qubits = count_qubits(polynomial_tensor)

    for term in polynomial_tensor:
        fermion_operator += FermionOperator(
            term, coefficient=polynomial_tensor[term])

    return fermion_operator


def get_molecular_data(interaction_operator,
                       geometry=None, basis=None, multiplicity=None,
                       n_electrons=None, reduce_spin=True,
                       data_directory=None):
    """Output a MolecularData object generated from an InteractionOperator

    Args:
        interaction_operator(InteractionOperator): two-body interaction
            operator defining the "molecular interaction" to be simulated.
        geometry(string or list of atoms):
        basis(string):  String denoting the basis set used to discretize the
            system.
        multiplicity(int): Spin multiplicity desired in the system.
        n_electrons(int): Number of electrons in the system
        reduce_spin(bool): True if one wishes to perform spin reduction on
            integrals that are given in interaction operator.  Assumes
            spatial (x) spin structure generically.

    Returns:
        molecule(MolecularData):
            Instance that captures the
            interaction_operator converted into the format that would come
            from an electronic structure package adorned with some meta-data
            that may be useful.
    """

    n_spin_orbitals = interaction_operator.n_qubits

    # Introduce bare molecular operator to fill
    molecule = MolecularData(geometry=geometry,
                             basis=basis,
                             multiplicity=multiplicity,
                             data_directory=data_directory)

    molecule.nuclear_repulsion = interaction_operator.constant

    # Remove spin from integrals and put into molecular operator
    if reduce_spin:
        reduction_indices = list(range(0, n_spin_orbitals, 2))
    else:
        reduction_indices = list(range(n_spin_orbitals))

    molecule.n_orbitals = len(reduction_indices)

    molecule.one_body_integrals = interaction_operator.one_body_tensor[
        numpy.ix_(reduction_indices, reduction_indices)]
    molecule.two_body_integrals = interaction_operator.two_body_tensor[
        numpy.ix_(reduction_indices, reduction_indices,
                  reduction_indices, reduction_indices)]

    # Fill in other metadata
    molecule.overlap_integrals = numpy.eye(molecule.n_orbitals)
    molecule.n_qubits = n_spin_orbitals
    molecule.n_electrons = n_electrons
    molecule.multiplicity = multiplicity

    return molecule

#   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.

"""Transformations acting on operators and RDMs."""
from __future__ import absolute_import

import itertools

import numpy
from future.utils import iteritems

from openfermion.config import EQ_TOLERANCE
from openfermion.hamiltonians import MolecularData
from openfermion.ops import (FermionOperator,
                             normal_ordered,
                             InteractionOperator,
                             InteractionRDM,
                             PolynomialTensor,
                             QuadraticHamiltonian,
                             QubitOperator)
from openfermion.ops._interaction_operator import InteractionOperatorError
from openfermion.ops._quadratic_hamiltonian import QuadraticHamiltonianError
from openfermion.utils import (count_qubits,
                               jordan_wigner_sparse,
                               qubit_operator_sparse)


def get_sparse_operator(operator, n_qubits=None):
    """Map a FermionOperator, QubitOperator, or PolyomialTensor to a
    sparse matrix."""
    if isinstance(operator, PolynomialTensor):
        return polynomial_tensor_sparse(operator)
    elif isinstance(operator, FermionOperator):
        return jordan_wigner_sparse(operator, n_qubits)
    elif isinstance(operator, QubitOperator):
        return qubit_operator_sparse(operator, n_qubits)


def polynomial_tensor_sparse(polynomial_tensor):
    fermion_operator = get_fermion_operator(polynomial_tensor)
    sparse_operator = jordan_wigner_sparse(fermion_operator)
    return sparse_operator


def get_interaction_rdm(qubit_operator, n_qubits=None):
    """Build an InteractionRDM from measured qubit operators.

    Returns: An InteractionRDM object.
    """
    # Avoid circular import.
    from openfermion.transforms import jordan_wigner
    if n_qubits is None:
        n_qubits = count_qubits(qubit_operator)
    one_rdm = numpy.zeros((n_qubits,) * 2, dtype=complex)
    two_rdm = numpy.zeros((n_qubits,) * 4, dtype=complex)

    # One-RDM.
    for i, j in itertools.product(range(n_qubits), repeat=2):
        transformed_operator = jordan_wigner(FermionOperator(((i, 1), (j, 0))))
        for term, coefficient in iteritems(transformed_operator.terms):
            if term in qubit_operator.terms:
                one_rdm[i, j] += coefficient * qubit_operator.terms[term]

    # Two-RDM.
    for i, j, k, l in itertools.product(range(n_qubits), repeat=4):
        transformed_operator = jordan_wigner(FermionOperator(((i, 1), (j, 1),
                                                              (k, 0), (l, 0))))
        for term, coefficient in iteritems(transformed_operator.terms):
            if term in qubit_operator.terms:
                two_rdm[i, j, k, l] += coefficient * qubit_operator.terms[term]

    return InteractionRDM(one_rdm, two_rdm)


def get_interaction_operator(fermion_operator, n_qubits=None):
    """Convert a 2-body fermionic operator to InteractionOperator.

    This function should only be called on fermionic operators which
    consist of only a_p^\dagger a_q and a_p^\dagger a_q^\dagger a_r a_s
    terms. The one-body terms are stored in a matrix, one_body[p, q], and
    the two-body terms are stored in a tensor, two_body[p, q, r, s].

    Returns:
       interaction_operator: An instance of the InteractionOperator class.

    Raises:
        TypeError: Input must be a FermionOperator.
        TypeError: FermionOperator does not map to InteractionOperator.

    Warning:
        Even assuming that each creation or annihilation operator appears
        at most a constant number of times in the original operator, the
        runtime of this method is exponential in the number of qubits.
    """
    if not isinstance(fermion_operator, FermionOperator):
        raise TypeError('Input must be a FermionOperator.')

    if n_qubits is None:
        n_qubits = count_qubits(fermion_operator)
    if n_qubits < count_qubits(fermion_operator):
        raise ValueError('Invalid number of qubits specified.')

    # Normal order the terms and initialize.
    fermion_operator = normal_ordered(fermion_operator)
    constant = 0.
    one_body = numpy.zeros((n_qubits, n_qubits), complex)
    two_body = numpy.zeros((n_qubits, n_qubits,
                            n_qubits, n_qubits), complex)

    # Loop through terms and assign to matrix.
    for term in fermion_operator.terms:
        coefficient = fermion_operator.terms[term]
        # Ignore this term if the coefficient is zero
        if abs(coefficient) < EQ_TOLERANCE:
            continue

        # Handle constant shift.
        if len(term) == 0:
            constant = coefficient

        elif len(term) == 2:
            # Handle one-body terms.
            if [operator[1] for operator in term] == [1, 0]:
                p, q = [operator[0] for operator in term]
                one_body[p, q] = coefficient
            else:
                raise InteractionOperatorError('FermionOperator does not map '
                                               'to InteractionOperator.')

        elif len(term) == 4:
            # Handle two-body terms.
            if [operator[1] for operator in term] == [1, 1, 0, 0]:
                p, q, r, s = [operator[0] for operator in term]
                two_body[p, q, r, s] = coefficient
            else:
                raise InteractionOperatorError('FermionOperator does not map '
                                               'to InteractionOperator.')

        else:
            # Handle non-molecular Hamiltonian.
            raise InteractionOperatorError('FermionOperator does not map '
                                           'to InteractionOperator.')

    # Form InteractionOperator and return.
    interaction_operator = InteractionOperator(constant, one_body, two_body)
    return interaction_operator


def get_quadratic_hamiltonian(fermion_operator,
                              chemical_potential=0., n_qubits=None):
    """Convert a quadratic fermionic operator to QuadraticHamiltonian.

    This function should only be called on fermionic operators which
    consist of only a_p^\dagger a_q, a_p^\dagger a_q^\dagger, and a_p a_q
    terms.

    Returns:
       quadratic_hamiltonian: An instance of the QuadraticHamiltonian class.

    Raises:
        TypeError: Input must be a FermionOperator.
        TypeError: FermionOperator does not map to QuadraticHamiltonian.

    Warning:
        Even assuming that each creation or annihilation operator appears
        at most a constant number of times in the original operator, the
        runtime of this method is exponential in the number of qubits.
    """
    if not isinstance(fermion_operator, FermionOperator):
        raise TypeError('Input must be a FermionOperator.')

    if n_qubits is None:
        n_qubits = count_qubits(fermion_operator)
    if n_qubits < count_qubits(fermion_operator):
        raise ValueError('Invalid number of qubits specified.')

    # Normal order the terms and initialize.
    fermion_operator = normal_ordered(fermion_operator)
    constant = 0.
    combined_hermitian_part = numpy.zeros((n_qubits, n_qubits), complex)
    antisymmetric_part = numpy.zeros((n_qubits, n_qubits), complex)

    # Loop through terms and assign to matrix.
    for term in fermion_operator.terms:
        coefficient = fermion_operator.terms[term]
        # Ignore this term if the coefficient is zero
        if abs(coefficient) < EQ_TOLERANCE:
            continue

        if len(term) == 0:
            # Constant term
            constant = coefficient
        elif len(term) == 2:
            ladder_type = [operator[1] for operator in term]
            p, q = [operator[0] for operator in term]

            if ladder_type == [1, 0]:
                combined_hermitian_part[p, q] = coefficient
            elif ladder_type == [1, 1]:
                # Need to check that the corresponding [0, 0] term is present
                conjugate_term = ((p, 0), (q, 0))
                if conjugate_term not in fermion_operator.terms:
                    raise QuadraticHamiltonianError(
                        'FermionOperator does not map '
                        'to QuadraticHamiltonian (not Hermitian).')
                else:
                    matching_coefficient = -fermion_operator.terms[
                        conjugate_term].conjugate()
                    discrepancy = abs(coefficient - matching_coefficient)
                    if discrepancy > EQ_TOLERANCE:
                        raise QuadraticHamiltonianError(
                            'FermionOperator does not map '
                            'to QuadraticHamiltonian (not Hermitian).')
                antisymmetric_part[p, q] += .5 * coefficient
                antisymmetric_part[q, p] -= .5 * coefficient
            else:
                # ladder_type == [0, 0]
                # Need to check that the corresponding [1, 1] term is present
                conjugate_term = ((p, 1), (q, 1))
                if conjugate_term not in fermion_operator.terms:
                    raise QuadraticHamiltonianError(
                        'FermionOperator does not map '
                        'to QuadraticHamiltonian (not Hermitian).')
                else:
                    matching_coefficient = -fermion_operator.terms[
                        conjugate_term].conjugate()
                    discrepancy = abs(coefficient - matching_coefficient)
                    if discrepancy > EQ_TOLERANCE:
                        raise QuadraticHamiltonianError(
                            'FermionOperator does not map '
                            'to QuadraticHamiltonian (not Hermitian).')
                antisymmetric_part[p, q] -= .5 * coefficient.conjugate()
                antisymmetric_part[q, p] += .5 * coefficient.conjugate()
        else:
            # Operator contains non-quadratic terms
            raise QuadraticHamiltonianError('FermionOperator does not map '
                                            'to QuadraticHamiltonian '
                                            '(contains non-quadratic terms).')

    # Compute Hermitian part
    hermitian_part = (combined_hermitian_part +
                      chemical_potential * numpy.eye(n_qubits))

    # Check that the operator is Hermitian
    difference = hermitian_part - hermitian_part.T.conj()
    discrepancy = numpy.max(numpy.abs(difference))
    if discrepancy > EQ_TOLERANCE:
        raise QuadraticHamiltonianError(
            'FermionOperator does not map '
            'to QuadraticHamiltonian (not Hermitian).')

    # Form QuadraticHamiltonian and return.
    discrepancy = numpy.max(numpy.abs(antisymmetric_part))
    if discrepancy < EQ_TOLERANCE:
        # Hamiltonian conserves particle number
        quadratic_hamiltonian = QuadraticHamiltonian(
            constant, hermitian_part, chemical_potential=chemical_potential)
    else:
        # Hamiltonian does not conserve particle number
        quadratic_hamiltonian = QuadraticHamiltonian(
            constant, hermitian_part, antisymmetric_part, chemical_potential)

    return quadratic_hamiltonian


def get_fermion_operator(polynomial_tensor):
    """Output PolynomialTensor as instance of FermionOperator class.

    Returns:
        fermion_operator: An instance of the FermionOperator class.
    """
    fermion_operator = FermionOperator()
    n_qubits = count_qubits(polynomial_tensor)

    for term in polynomial_tensor:
        fermion_operator += FermionOperator(
            term, coefficient=polynomial_tensor[term])

    return fermion_operator


def get_molecular_data(interaction_operator,
                       geometry=None, basis=None, multiplicity=None,
                       n_electrons=None, reduce_spin=True,
                       data_directory=None):
    """Output a MolecularData object generated from an InteractionOperator

    Args:
        interaction_operator(InteractionOperator): two-body interaction
            operator defining the "molecular interaction" to be simulated.
        geometry(string or list of atoms):
        basis(string):  String denoting the basis set used to discretize the
            system.
        multiplicity(int): Spin multiplicity desired in the system.
        n_electrons(int): Number of electrons in the system
        reduce_spin(bool): True if one wishes to perform spin reduction on
            integrals that are given in interaction operator.  Assumes
            spatial (x) spin structure generically.

    Returns:
        molecule(MolecularData):
            Instance that captures the
            interaction_operator converted into the format that would come
            from an electronic structure package adorned with some meta-data
            that may be useful.
    """

    n_spin_orbitals = interaction_operator.n_qubits

    # Introduce bare molecular operator to fill
    molecule = MolecularData(geometry=geometry,
                             basis=basis,
                             multiplicity=multiplicity,
                             data_directory=data_directory)

    molecule.nuclear_repulsion = interaction_operator.constant

    # Remove spin from integrals and put into molecular operator
    if reduce_spin:
        reduction_indices = list(range(0, n_spin_orbitals, 2))
    else:
        reduction_indices = list(range(n_spin_orbitals))

    molecule.n_orbitals = len(reduction_indices)

    molecule.one_body_integrals = interaction_operator.one_body_tensor[
        numpy.ix_(reduction_indices, reduction_indices)]
    molecule.two_body_integrals = interaction_operator.two_body_tensor[
        numpy.ix_(reduction_indices, reduction_indices,
                  reduction_indices, reduction_indices)]

    # Fill in other metadata
    molecule.overlap_integrals = numpy.eye(molecule.n_orbitals)
    molecule.n_qubits = n_spin_orbitals
    molecule.n_electrons = n_electrons
    molecule.multiplicity = multiplicity

    return molecule

#   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. Transformations acting on operators and RDMs. Map a FermionOperator, QubitOperator, or PolyomialTensor to a     sparse matrix. Build an InteractionRDM from measured qubit operators.      Returns: An InteractionRDM object. # Avoid circular import. # One-RDM. # Two-RDM. Convert a 2-body fermionic operator to InteractionOperator.      This function should only be called on fermionic operators which     consist of only a_p^\dagger a_q and a_p^\dagger a_q^\dagger a_r a_s     terms. The one-body terms are stored in a matrix, one_body[p, q], and     the two-body terms are stored in a tensor, two_body[p, q, r, s].      Returns:        interaction_operator: An instance of the InteractionOperator class.      Raises:         TypeError: Input must be a FermionOperator.         TypeError: FermionOperator does not map to InteractionOperator.      Warning:         Even assuming that each creation or annihilation operator appears         at most a constant number of times in the original operator, the         runtime of this method is exponential in the number of qubits. # Normal order the terms and initialize. # Loop through terms and assign to matrix. # Ignore this term if the coefficient is zero # Handle constant shift. # Handle one-body terms. # Handle two-body terms. # Handle non-molecular Hamiltonian. # Form InteractionOperator and return. Convert a quadratic fermionic operator to QuadraticHamiltonian.      This function should only be called on fermionic operators which     consist of only a_p^\dagger a_q, a_p^\dagger a_q^\dagger, and a_p a_q     terms.      Returns:        quadratic_hamiltonian: An instance of the QuadraticHamiltonian class.      Raises:         TypeError: Input must be a FermionOperator.         TypeError: FermionOperator does not map to QuadraticHamiltonian.      Warning:         Even assuming that each creation or annihilation operator appears         at most a constant number of times in the original operator, the         runtime of this method is exponential in the number of qubits. # Normal order the terms and initialize. # Loop through terms and assign to matrix. # Ignore this term if the coefficient is zero # Constant term # Need to check that the corresponding [0, 0] term is present # ladder_type == [0, 0] # Need to check that the corresponding [1, 1] term is present # Operator contains non-quadratic terms # Compute Hermitian part # Check that the operator is Hermitian # Form QuadraticHamiltonian and return. # Hamiltonian conserves particle number # Hamiltonian does not conserve particle number Output PolynomialTensor as instance of FermionOperator class.      Returns:         fermion_operator: An instance of the FermionOperator class. Output a MolecularData object generated from an InteractionOperator      Args:         interaction_operator(InteractionOperator): two-body interaction             operator defining the "molecular interaction" to be simulated.         geometry(string or list of atoms):         basis(string):  String denoting the basis set used to discretize the             system.         multiplicity(int): Spin multiplicity desired in the system.         n_electrons(int): Number of electrons in the system         reduce_spin(bool): True if one wishes to perform spin reduction on             integrals that are given in interaction operator.  Assumes             spatial (x) spin structure generically.      Returns:         molecule(MolecularData):             Instance that captures the             interaction_operator converted into the format that would come             from an electronic structure package adorned with some meta-data             that may be useful. # Introduce bare molecular operator to fill # Remove spin from integrals and put into molecular operator # Fill in other metadata