openqemist.quantum_solvers.microsoft_qsharp package¶

Submodules¶

openqemist.quantum_solvers.microsoft_qsharp.broombridge_dummy module¶

openqemist.quantum_solvers.microsoft_qsharp.generate_uccsd_operators module¶

openqemist.quantum_solvers.microsoft_qsharp.generate_uccsd_operators.alpha_spinorbital(MO)[source]¶

Return the corresponding alpha spinorbital index given a molecular orbital (MO) index :param MO: molecular orbital index :type MO: int

Returns: alpha spin-orbital index
Return type: (2*MO)(int)

openqemist.quantum_solvers.microsoft_qsharp.generate_uccsd_operators.beta_spinorbital(MO)[source]¶

Return the corresponding beta spinorbital index given a molecular orbital (MO) index :param MO: molecular orbital index :type MO: int

Returns: beta spin-orbital index
Return type: (2*MO + 1)(int)

openqemist.quantum_solvers.microsoft_qsharp.generate_uccsd_operators.complex_as_dict(re, im)[source]¶

openqemist.quantum_solvers.microsoft_qsharp.generate_uccsd_operators.compute_cluster_operator(n_spinorbitals, n_electrons, amplitudes, multiply=False, operator=[])[source]¶

Compute or update the cluster operator for a given UCCSD-VQE run

n_spinorbitals(int): integer representing the number of spinorbitals (qubits) for
a given molecule and basis set

n_electrons(int): integer representing the number of electrons for a given molecule amplitudes(list): list of the amplitudes, with the singles appearing first, followed

by the diagonal (i,i,a,a) doubles and then the off-diagonal (i,j,a,b) doubles

multiply(bool): optional boolean to indicate whether we are performing an amplitude
update (i.e. multiplying a new set of amplitudes by the corresponding operators) or not

operator(list): optional list of the contributions to the cluster operator

Returns: tuple of tuples representing the reference configuration t(list): list of tuples representing the cluster operator
Return type: ref(tuple)

openqemist.quantum_solvers.microsoft_qsharp.generate_uccsd_operators.count_amplitudes(n_spinorbitals, n_electrons)[source]¶

Count the number of singles and doubles amplitudes for a given UCCSD-VQE run :param n_spinorbitals: integer representing the number of spinorbitals (qubits) for

a given molecule and basis set

Parameters: n_electrons (int) – integer representing the number of electrons for a given molecule
Returns: integer representing the total number of amplitudes (MO basis)
Return type: n_amplitudes(int)

openqemist.quantum_solvers.microsoft_qsharp.integrals_pyscf module¶

openqemist.quantum_solvers.microsoft_qsharp.integrals_pyscf.compute_integrals_fragment(mol, myhf)[source]¶: Compute the electronic integrals and store them in a data-structure that can be used by MicrosoftQSharp backend

openqemist.quantum_solvers.microsoft_qsharp.microsoft_qsharp_parametric_solver module¶

class openqemist.quantum_solvers.microsoft_qsharp.microsoft_qsharp_parametric_solver.MicrosoftQSharpParametricSolver(ansatz, molecule, mean_field=None, backend_options=None)[source]¶

Bases: openqemist.quantum_solvers.parametric_quantum_solver.ParametricQuantumSolver

Performs an energy estimation for a molecule with a parametric circuit.

Performs energy estimations for a given molecule and a choice of ansatz circuit that is supported.

n_samples¶

The number of samples to take from the hardware emulator.

Type: int

optimized_amplitudes¶

The optimized amplitudes.

Type: list

verbose¶

Toggles the printing of debug statements.

Type: bool

class Ansatze[source]¶

Bases: enum.Enum

Enumeration of the ansatz circuits that are supported.

UCCSD = 0¶

default_initial_var_parameters()[source]¶

Returns initial variational parameters for a VQE simulation.

Returns initial variational parameters for the circuit that is generated for a given ansatz.

Returns: Initial parameters.
Return type: list

get_rdm()[source]¶

Obtain the RDMs from the optimized amplitudes.

Obtain the RDMs from the optimized amplitudes by using the same function for energy evaluation. The RDMs are computed by using each fermionic Hamiltonian term, transforming them and computing the elements one-by-one. Note that the Hamiltonian coefficients will not be multiplied as in the energy evaluation. The first element of the Hamiltonian is the nuclear repulsion energy term, not the Hamiltonian term.

Returns: One & two-particle RDMs (rdm1_np & rdm2_np, float64).
Return type: (numpy.array, numpy.array)

simulate(amplitudes)[source]¶

Perform the simulation for the molecule.

If the mean field is not provided it is automatically calculated.

Parameters: amplitudes (list) – The initial amplitudes (float64).
Returns: The total energy (energy).
Return type: float64