Overview of examples

In addition to the detailed tutorials, InQuanto contains several example scripts showing how various functionality is used. In this file we provide a broad overview of the intention of each example, highlighting the functionality that is demonstrated. Examples using the extensions are found elsewhere.

algorithms/adapt

Examples of ADAPT-VQE.

File

Description

algorithm_iqeb.py

A simulation of H2 in STO-3G using IQEB algorithm.

algorithm_fermionic_adapt.py

A simulation of H2 in STO-3G using the ADAPT algorithm with fermionic helper functions.

algorithm_adapt.py

A simulation of H2 in STO-3G using the ADAPT algorithm.

algorithms/qse

Examples of Quantum Subspace Expansion.

File

Description

algorithm_qse.py

A simulation of H2 in STO-3G using the QSE algorithm

algorithms/time_evolution

Examples of time evolution algorithms.

File

Description

vqs_real_example_paper_phased.py

A custom equation of motion VQS time evolution simulation.

vqs_real_example_paper.py

A AlgorithmMcLachlanRealTime time evolution simulation for a small system.

vqs_real_example.py

A AlgorithmMcLachlanRealTime time evolution simulation

imtime_evolution_example.py

An exact imaginary time evolution simulation using express methods

vqs_imag_example.py

A AlgorithmMcLachlanImagTime time evolution simulation

time_evolution_example.py

An exact time evolution simulation using express methods

algorithms/vqd

Examples of Variational Quantum Deflation.

File

Description

algorithm_vqd.py

Variational Quantum Deflation using computables.

algorithms/vqe

Examples of canonical Variational Quantum Eigensolver usage.

File

Description

algorithm_vqe_uccsd.py

A canonical VQE simulation of H2 in STO-3G using a UCCSD Ansatz.

algorithm_vqe_varCI.py

A canonical VQE simulation of H2 in STO-3G using a variational configuration interaction Ansatz.

algorithm_vqe_hea.py

A canonical VQE simulation of H2 in STO-3G using a hardware-efficient Ansatz.

algorithm_vqe_shots_minimizers.py

Use of minimizers in shot-based calculations.

ansatzes

Examples demonstrating usage of Ansatz classes.

File

Description

multiconfig_with_symbols.py

Use of a linear combination of fermionic occupation states as a variational ansatz.

multiconfigstate_6qubit.py

Preparation of a 6 qubit linear combination of fermionic occupation states with fixed coefficients.

multiconfigstatebox_6qubit.py

Preparation of a 6 qubit linear combination of fermionic occupation states with fixed coefficients.

layered_hea.py

Use of a layered hardware efficient Ansatz.

fermion_space_ansatze.py

Use of a general Fermionic Ansatz.

multiconfigstate_4qubit.py

Preparation of a 4 qubit linear combination of fermionic occupation states with fixed coefficients.

multiconfigstatebox_4qubit.py

Preparation of a 4 qubit linear combination of fermionic occupation states with fixed coefficients.

computables

Examples demonstrating usage of computables classes.

File

Description

computable_protocol_tutorial.py

Demonstrates the general use of computables and protocols.

computables/atomic

Examples demonstrating usage of atomic computable classes.

File

Description

using_protocol_list.py

An example using protocol list for finite differences

derivatives_methods.py

An example showing how to use evaluate gradients

expval_pauli.py

Protocol observable averaging to calculate expectation values.

computable_h2.py

Use of computables classes for STO-3G H2 expectation value measurement.

computable_h2_symbolic_derivatives.py

Use of computables classes for STO-3G H2 expectation value and gradients with symbolic protocol.

expval_symbolic.py

Use of symbolic protocol for expectation value.

expval_noisy_backend.py

Computable expression example (ExpectationValue)

computable_overlap_squared.py

Computable expression example (OverlapSquared)

finite_difference.py

An example showing how to use evaluate gradients and compare against finite differences

computables/composite

Examples demonstrating usage of composite computable classes.

File

Description

nonorthogonal_matrices.py

Basic CI calculation with NonOrthogonal computable.

qse_matrices.py

An example running QSE using computables

overlap_matrix.py

Simple overlap matrix calculation.

computables/composite/gf

Examples demonstrating usage of Green’s function computable classes.

File

Description

gf_measurenorm_element_shots_2.py

Computation (shots for Lanczos, shots for ground state) one element of GF of Hubbard dimer.

gf_measurenorm_matrix_mbgf_circuits.py

Generation of the circuits required for the full GF matrix of the Hubbard dimer.

krylov_4.py

Example of evaluating LanczosMatrixComputable with sandwiched moments from shot-based protocol.

gf_measurenorm_element.py

Noiseless statevector computation of one element of GF of Hubbard dimer by sandwiching Hamiltonian moments.

gf_measurenorm_matrix_mbgf.py

Computation (noiseless statevector) the full GF matrix of the Hubbard dimer at a single frequency.

gf_measurenorm_matrix_mbgf_spectral.py

Computation of the full GF matrix of the Hubbard dimer, and plot the spectral function A(omega).

krylov_3.py

Example of evaluating KrylovSubspaceComputable with sandwiched moments from shot-based protocol.

krylov_1.py

Example of evaluating LanczosMatrixComputable to get tridiagonal matrix for given dimension of Krylov space.

krylov_0.py

Example of evaluating LanczosCoefficientsComputable to get elements of tridiagonal matrix.

gf_measurenorm_element_shots_1.py

Computation (shots for Lanczos, statevector for ground state) one element of GF of Hubbard dimer.

krylov_2.py

Use of KrylovSubspaceComputable to get Green’s function element from shot-based protocol from 1st Lanczos vector.

gf_measurenorm_matrix_mbgf_spectral_shots.py

Computation of the full GF matrix of the Hubbard dimer with shots, and plot the spectral function A(omega).

krylov_-1.py

Example of building your own Lanczos routine, then comparing it to KrylovSubspaceComputable.

computables/composite/rdm

Examples demonstrating usage of reduced density matrix computable classes.

File

Description

rdm_nevpt2.py

Test of NEVPT2 using RDMs from

rdm_computable.py

An example for constructing an RDM using computables

computables/primitive

Examples demonstrating usage of primitive computable classes.

File

Description

basic_primitives.py

An example showing how to use quantum computables.

core

Examples demonstrating usage of logging and debugging functionality.

File

Description

symbols.py

Simple demonstrations of manipulating Symbols and SymbolDict in inquanto

context_printing.py

Using context for logging standard outputs

embeddings

Examples of usage of embedding methods.

File

Description

dmet_one_h2x3_express_vqe.py

One-shot DMET calculations on hydrogen rings

dmet_full_h2x3_express_hf.py

Full DMET calculations on hydrogen rings.

impurity_dmet_h2x3_express_vqe.py

An example impurity DMET simulation of a 3-dihydrogen ring using the express module.

dmet_one_h2x3_express_hf.py

One-shot DMET calculations on hydrogen rings.

express

Examples of usage of the built-in example molecular data in InQuanto.

File

Description

get_started_express.py

Basic code snippets to use express, operators and states.

h5_operations.py

Built-in example molecular data.

mappings

Examples of fermion-qubit mapping functionality.

File

Description

mapping_jw.py

Use of the Jordan-Wigner mapping from fermions to qubits.

mapping_bk.py

Use of the Bravyi-Kitaev mapping from fermions to qubits.

mapping_paraparticular.py

Use and comparison of the paraparticle mapping from fermions to qubits

minimizers

Examples of classical minimizers in InQuanto.

File

Description

minimizers.py

Use of minimizers.

integrators.py

Symbolic evaluation and comparing integrator methods.

operators

Examples of functionality of operator and state classes.

File

Description

orbital_optimizer.py

Orbital optimization using Pipek-Mezey as an example.

qubit_state.py

Construction of QubitState and demonstration of some functionality.

fermion_operator.py

Examples of some FermionOperator methods.

chemistry_integral_operators.py

Creation of ChemistryRestrictedIntegralOperator (CRIO) and conversion to FermionOperator.

fermion_state.py

Creation of FermionState objects and demonstration of some functionality.

orbital_transformer.py

Orbital transformation methods.

double_factorization_h2.py

Simple energy calculation using a double factorized hamiltonian.

qubit_operator.py

Construction of QubitOperator and demonstration of some functionality.

protocols

Examples demonstrating usage of protocol classes.

File

Description

hadamard_test_overlap.py

Calculating complex overlaps with the HadamardTestOverlap protocol.

phase_shift_df_grad_expr.py

Use of phase shift derivative for STO-3G H2 expectation value measurement.

feature_observable_averaging.py

Protocol observable averaging to calculate expectation values.

qermit_spam_zne.py

Running protocols via Qermit’s MitRes and MitEx.

expval_pmsv.py

Example using PMSV error mitigation to calculate expectation values.

overlap_squared_protocols.py

Compare different shot based protocols for calculating an overlap squared.

hadamard_direct_df_grad_expr.py

Use of phase shift derivative for STO-3G H2 expectation value measurement.

feature_partition_strategy.py

Partition measurement reduction strategies for PauliAveraging protocol.

feature_projective_measurements.py

Example using a simple ProjectiveMeasurements protocol.

expval_spam.py

Running PauliAveraging with inquanto’s noise mitigation.

expval_mitigation_methods+qermit.py

Running protocols via Qermit’s MitRes and MitEx and inquanto’s noise mitigation.

pauli_hadamard_protocols.py

Usage of the PauliAveraging and HadamardTest protocols.

feature_credits_cost.py

Protocol observable averaging to calculate expectation values.

phase_shift_df_grad_hea.py

Use of phase shift derivative for STO-3G H2 expectation value measurement.

protocols/phase_estimation

Examples demonstrating usage of the quantum phase estimation protocols.

File

Description

hadamard_test_iqpe_quantinuum.py

Demonstration of the generation of IPEA circuits with the specialized Quantinuum protocols.

hadamard_test_iqpe_statevector.py

Demonstration of the generation of IPEA unitaries for statevector simulation.

hadamard_test_iqpe.py

Demonstration of the generation of IPEA circuits, and their use for Hadamard test sampling.

spaces

Examples of space classes for generating operators and states.

File

Description

qubit_spaces.py

Use of QubitSpace object to generate qubit operators.

fermion_spaces.py

Use of FermionSpace objects to generate fermionic states and operators, including point group symmetry.

parafermion_space.py

Use of ParaFermionSpace objects to generate parafermionic states and operators.

symmetry

Examples of symmetry classes and functionality.

File

Description

qubit_symmetry_operators.py

Finding qubit Z2 symmetry operators.

fermionic_symmetry_operators.py

Finding fermionic Z2 symmetry operators.

qubit_tapering.py

Qubit tapering - operators and Ansatzae.

point_group.py

Use of PointGroup class containing point group symmetry information.