Changelog

InQuanto 3.5.6

10 July 2024

• Hotfix sympy v1.13 dependency issues

InQuanto 3.5.5

4 June 2024

• Upgraded Zeus dependency to v0.0.1b6

InQuanto 3.5.4

13 May 2024

• Upgraded Sourcedefender dependency to v14.0

InQuanto 3.5.3

10 May 2024

• Upgraded Sourcedefender dependency to v13.0

InQuanto 3.5.2

10 May 2024

• Upgraded Sourcedefender dependency to v12.0

InQuanto 3.5.1

07 May 2024

• Resolved scipy dependency conflict.

• Bug fixes:

  • Fixed a slowdown in qubit mappings caused in 3.5.0. Mapping speed should now be consistent with InQuanto versions <3.5.0.

  • qubit_encode() for integral operators now takes the qubits argument, allowing QubitMappingBravyiKitaev support.

InQuanto 3.5.0

24 April 2024

• Introducing new protocols: ComputeUncomputeFactorizedOverlap and SwapFactorizedOverlap for computing complex overlaps.

• Expanded ProtocolList support to the following averaging protocols:

  • HadamardTest

  • SwapTest

  • ComputeUncompute

  • DestructiveSwapTest

  • HadamardTestOverlap

  • SwapFactorizedOverlap

  • ComputeUncomputeFactorizedOverlap

• End-to-end runners for averaging protocols now support symbolic compilation with the compile_symbolic argument (see get_runner()).

• Protocols now allow control over pytket optimisation_level arg at the build() step.

• Updated pandas dependency to version 2.2.

• Added the qubit_encode() method for FermionState and FermionStateString.

• Bug fix: The complex_type arg in HadamardTestDerivative now supports string input.

InQuanto 3.4.2

11 April 2024

• Update examples algorithm_vqe_varCI.py and algorithm_vqe_varCI_h3p.py to use up-to-date MultiConfigurationAnsatz API

• Bug fixes:

  • Corrected Qiskit API usage in get_noisy_backend()

  • PMSV input symmetry validation is now more robust

  • Fixed symbol_substitution() in FermionSpaceAnsatzChemicallyAwareUCCSD

InQuanto 3.4.1

08 March 2024

• Upgrade Sourcedefender dependency

InQuanto 3.4.0

07 March 2024

• Significant improvements to circuit depth in MultiConfigurationState and MultiConfigurationAnsatz

• New ansatz MultiConfigurationStateBox, uses pytket’s StatePreparationBox

• New composite computable ExpectationValueSumComputable

• New helper methods in inquanto.ansatzes: rotate_ansatz_restricted() and reference_circuit_builder()

• New examples for MultiConfigurationStateBox , inquanto.operators.ChemistryRestrictedIntegralOperator.double_factorize(), and using CCSD amplitudes as VQE initial parameters.

• Note: examples are now split between inquanto examples and inquanto-extension examples

• disp (display) option added for MinimizerSPSA

• Major improvements to API documentation throughout

• Bug fixes:

  • Fixed ‘=’ operator for SymbolDict

  • Several fixes in AlgorithmSCEOM

  • symbol_substitution() with string maps now works for all ansatzes

InQuanto 3.3.1

31 January 2024

• Bug fix relating to non-symbolic computables in PauliAveraging protocol runner

InQuanto 3.3.0

30 January 2024

• Support for Python 3.12. Drop support for Python 3.9

• New method dataframe_partitioning() in PauliAveraging protocol for seeing relation between Pauli words and circuits.

• Driver for generating transverse-field Ising model hamiltonians (for example DriverIsing1D)

• Introducing ProtocolList. Basic support for collecting PauliAveraging protocols with different states.

• Bug fix relating to qubit indexing error in symmetry analysis of QubitOperators

• Other bug fixes and development improvements

InQuanto-PySCF 1.5.0

30 January 2024

• get_double_factorized_system() method added for PySCF drivers

• Python 3.12 support and deprecate 3.9

InQuanto-NGLView v0.7.1

30 January 2024

• Python 3.12 support and deprecate 3.9

• Hotfix dependency update qcelemental

InQuanto-Phayes v0.2.0

30 January 2024

• Python 3.12 support and deprecate 3.9

InQuanto 3.2.1

19 January 2024

• Bug fix relating to symbol substitution in PauliAveraging protocol runner

InQuanto 3.2.0

12 January 2024

• Three new computables added

  • OverlapMatrixComputable for representing the general overlap matrix between two states \(S_{ij} = <\Psi_i|\hat{O}|\Psi_j>\)

  • NonOrthogonalMatricesComputable for representing matrices used by the non-orthogonal quantum eigensolver method

  • SCEOMMatrixComputable for representing the Quantum Self Consistent Equation of Motion matrix

• New protocol added ProjectiveMeasurements for measuring the probabilities of the basis states

• Added the simultaneous perturbation stochastic approximation (SPSA) minimizer MinimizerSPSA

• Added trotterize_as_linear_combination() to support second order

• pd_safe_eigh() utility method now available to solve generalized eigenvalue problem \(HC = SCE\)

• Express files added for Purvis’ BeH2 potential energy surface (see the express manual page)

• Added method to report point_group from a FermionSpace point_group()

• Added Cholesky decomposition option to double factorization

• Added ensure_hermitian() to truncate non-hermitian matrix elements

• Minor fix to DMET typing

• Added launching and retrieving methods to QPE algorithms and protocols

• Improved state hashing and comparison methods

• Allow Pauli partitioning in HadamardTestOverlap to reduce measurement circuits (direct option)

• Improved symbol substitution (parameter) errors and flexibility

• Various other minor bug-fixes and improvements

InQuanto-PySCF 1.4.0

14 December 2023

• Functions to get RDMs and PDMs from CASCI wavefunctions (e.g. get_casci_12rdms() )

• Bug fixes

InQuanto 3.1.2

28 November 2023

• Hotfix for PMSV by adding stabilizer tolerances

• Support for error mitigation when using protocol.build_from()

• Clarified the qubit_operator.eigenspectrum method

InQuanto 3.1.1

15 November 2023

• Hotfix: added unitary check options to the DMETRHF embedding class

InQuanto 3.1.0

14 November 2023

• Python 3.11 support

• GraphColouringMethod https://cqcl.github.io/tket/pytket/api/partition.html#pytket.partition.GraphColourMethod is now configurable in PauliAveraging protocol

• New protocol HadamardTestOverlap for computing overlaps

• Various big fixes and small improvements

• Added compilation pass options to ansatz’s to_CircuitAnsatz method

InQuanto 3.0.2

17 October 2023

• Added support for pytket 1.21

• Updated GeometryMolecular to accept xyz strings

• Fixes for FCIDump reader

• Added exact diagonalization helper method to QubitOperators eigenspectrum()

InQuanto 3.0.1

10 October 2023

• Improved license activation workflow

• Improved API documentation

InQuanto 3.0.0

19 September 2023

• Quantum phase estimation added

  • New algorithm class AlgorithmDeterministicQPE

  • New protocols for phase estimation:

    • CanonicalPhaseEstimation

    • IterativePhaseEstimationSingleCircuit

    • IterativePhaseEstimation

    • IterativePhaseEstimationQuantinuum

    • IterativePhaseEstimationStatevector

• Green’s functions added

  • Constructed and run through the use of new composite computables:

    • KrylovSubspaceComputable

    • LanczosMatrixComputable

    • LanczosCoefficientsComputable

    • ParticleGFComputable

    • HoleGFComputable

    • ManyBodyGFComputable

• Added Qermit integration for quantum error mitigation: https://github.com/CQCL/Qermit

• Additions to the inquanto.express module

  • get_system() : for quickly retrieving only the hamiltonian, fermion space, and fermion state from an express datafile

  • save_h5_system() : for saving a hamiltonian, fermion space, and fermion state to h5 file

  • get_noisy_backend() : for generating a simple, configurable, noisy quantum simulator

• Overhaul of the inquanto.computables module

  • Computables no longer have responsibility for building or running circuits. They contain ingredients for computing an observable, and relations to other computables in an expression tree. Many have been renamed, and are now categorised into three submodules (* marks a new computable, and [old name if applicable]):

  • inquanto.computables.primitive (primitive objects for building computable expression trees):

    • ComputableNode *

    • ComputableSingleChild *

    • ComputableFunction *

    • ComputableList

    • ComputableTuple [Computables]

    • ComputableNDArray [ComputableArray]

  • inquanto.computables.atomic (these interact directly with inquanto protocols):

    • ExpectationValue

    • ExpectationValueNonHermitian

    • ExpectationValueDerivative *

    • ExpectationValueBraDerivativeReal

    • ExpectationValueBraDerivativeImag

    • ExpectationValueKetDerivativeReal *

    • ExpectationValueKetDerivativeImag *

    • MetricTensorReal [ComputableMetricTensorReal] (no longer multiplied by factor of 1/4)

    • MetricTensorImag *

    • Overlap

    • OverlapReal *

    • OverlapImag *

    • OverlapSquared

  • inquanto.computables.composite (these are composed of atomic computables, and always have “Computable” appended to the end of the name):

    • RestrictedOneBodyRDMComputable [ComputableRestrictedOneBodyRDM]

    • UnrestrictedOneBodyRDMComputable [ComputableUnrestrictedOneBodyRDM]

    • RestrictedOneBodyRDMRealComputable [ComputableRestrictedOneBodyRDMReal]

    • UnrestrictedOneBodyRDMRealComputable [ComputableUnrestrictedOneBodyRDMReal]

    • SpinlessNBodyRDMArrayRealComputable [ComputableSpinlessNBodyRDMTensorReal]

    • SpinlessNBodyPDMArrayRealComputable [ComputableSpinlessNBodyPDMTensorReal]

    • RDM1234RealComputable [ComputableRDM1234Real]

    • PDM1234RealComputable [ComputablePDM1234Real]

    • CommutatorComputable [ComputableCommutator]

    • QSEMatricesComputable [ComputableQSEMatrices]

  • The following computables are no longer available:

    • ExpectationValueDerivativeReal

    • OverlapSquaredKetDerivative

• Overhaul of the inquanto.protocols module.

  • Protocols now have complete responsibility for building and running observable measurement circuits. They’ve also been renamed and refactored to be simpler to use. Many are pickle-able for easy pause-resume of experiments.

  • New protocol names [old name]:

    • PauliAveraging [ProtocolDirect]

    • HadamardTest [ProtocolIndirect]

    • SwapTest [ProtocolCSP]

    • DestructiveSwapTest [ProtocolDSP]

    • ComputeUncompute [ProtocolVacuum]

    • PhaseShift [ProtocolPhaseShift]

    • HadamardTestDerivative [ProtocolHadamardDirectPauliY, ProtocolHadamardIndirectPauliY, ProtocolHadamardDirectPauliZ, ProtocolHadamardIndirectPauliZ]

    • HadamardTestDerivativeOverlap [ProtocolHadamardDerivativeOverlap]

    • SparseStatevectorProtocol [ProtocolStateVectorSparse]

    • BackendStatevectorProtocol [ProtocolStateVectorBackendSupport]

    • SymbolicProtocol [ProtocolSymbolic]

  • The following protocols are no longer available:

    • ProtocolMidMeasurementGradient

    • ProtocolVacuumPhaseShift

• inquanto.protocols.supporters submodule is no longer available.

  • Error mitigation is performed using Qermit or with new noise mitigation classes (available from the inquanto.protocols module):

    • PMSV

    • SPAM

    • CombinedMitigation

• Changes to the inquanto.ansatzes module

  • Renaming of some ansatzes [old name]:

    • MultiConfigurationAnsatz [GivensAnsatz]

    • MultiConfigurationState [MultiReferenceState]

  • RealBasisRotationAnsatz is replaced by three new classes, which have improved circuit depths:

    • RealGeneralizedBasisRotationAnsatz

    • RealRestrictedBasisRotationAnsatz

    • RealUnrestrictedBasisRotationAnsatz

• QubitState/FermionState have been restructured to make their usage more consistent with QubitOperator/FermionOperator

• Many bug fixes

InQuanto-PySCF 1.3.0

• Upgraded to PySCF 2.3.0

• Many more configurable options for drivers

• More memory-efficient DMET calculations with inquanto-pyscf integral operators

• Support for starting calculations from checkpoint files

• CAS-AC0 calculations via pyscf-ac0 https://github.com/CQCL/pyscf-ac0

• WFT-in-DFT embedding, for molecular and periodic systems

• Compatibility with InQuanto 3.0

2.1.1

27 April 2023

• Some performance improvements

• Fixed networkx dependence

• Fixed numpy errors due to _typing

• Other small fixes

A PDF version of InQuanto Version 2 documentation is also available: InQuanto-v211-PDF.

2.1.0

27 March 2023

• Added double factorization inquanto.operators.DoubleFactorizedHamiltonian

• Added Real Basis Rotation Ansatz inquanto.ansatzes.RealBasisRotationAnsatz

• Addition of some C++ components and functionality (speed up compact integrals)

• Adding various tools for manipulating inquanto.operators.QubitOperatorList

• Qubitwise commutativity + improved tools for general commutativity

• Added inquanto.operators.OperatorList.sublist() and some inquanto.algorithms.adapt.AlgorithmFermionicAdaptVQE convenience methods.

• Hotfix to inquanto.geometries.GeometryMolecular.save_xyz()

• Extra inquanto.algorithms.time_evolution.AlgorithmVQS examples

• Upgrading Python support (up to 3.11) in line with pytket

• Remove restriction on pytket-qiskit dependency requirement

• inquanto.embeddings.dmet docstrings

• Improved Impurity DMET exact diagonalization and VQE solver

• Improved API documentation

• inquanto-pyscf : inquanto.extensions.pyscf.fmo.FMO, NEVPT2 methods e.g. get_nevpt2_correction(), and fixes.

• inquanto-nglview: improved API docs and fixes

2.0.0

5 December 2022

• Re-designed ansatzes to provide more uniform interface, allow multireference calculations and easier custom ansatz development.

• New ansatz classes added. CircuitAnsatz, TrotterAnsatz, GivensAnsatz, MultiReferenceState, LayeredAnsatz..

• ProtocolStateVectorSparse now caches results.

• New ProtocolSymbolic class allows for evaluation of expressions with symbolic ansatzes.

• Implementation of the QRDM-NEVPT2 method. Several new computables for RDM calculations.

• Add support for real-time evolution in AlgorithmVQS.

• New CompactTwoBodyIntegralsS8 for eight-fold symmetric compact integrals.

• Computable.cost_estimate and cost_estimate_elementwise for circuit cost estimation on Quantinuum hardware.

• kupCCGSpD refactored to kUpCCGSDSinglet.

• Pyscf refactored to PySCF.

1.3.0

22 November 2022

• Fix FermionSpace.construct_number_alpha_operator and FermionSpace.construct_number_beta_operator.

• Add FermionOperator.to_latex and QubitOperator.to_latex.

• Add descriptions to files listed by inquanto.express.list_h5.

• Fix bug where the PMSV supporter was sometimes not applied.

• Add QubitOperatorList.all_qubits and QubitOperatorList.to_sparse_matrices.

• Allow ChemistryRestrictedIntegralOperator and FermionOperator to be constructed from FCI files.

• Add QubitState.from_ndarray.

• Remove QubitSpace.generate_qubit_trotter_operator.

• Add exponentiation and Trotterization functionality to QubitOperator and QubitOperatorList.

1.2.2

22 September 2022

• Fixed a typo in auxiliary expressions in ADAPT and VQS.

1.2.1

21 September 2022

• Added import for QubitMappingParity at module level.

1.2.0

16 September 2022

• Added optional compiler_passes argument to Computable.run().

• Logger configured.

• Workflow to synchronise branches develop and research-develop improved.

• Compact 2-body integrals implemented.

• ChemistryUnrestrictedIntegralOperator._freeze() implemented.

• Ansatzes deep copy implemented.

• HVA fixed.

• Convenience method to convert FermionOperator to integral operators implemented.

• Imaginary gradients sign fixed in protocols.

• Various FermionOperator helper methods implemented (is_hermitian, is_antihermitian, is_self_inverse etc.).

• Disable QubitOperatorString to be constructed with two Paulis on the same qubit.

• save_h5 and load_h5 implemented for spaces classes.

• Added custom_prefix for circuit names to Computable.run(), .launch() and .generate_circuits().

• Improvements to API documentation and type hints: Ansatzes, Algorithms, Mappings, Core, Geometries, Operators, Symmetry, Embeddings.

• Fix exponent order issue in FermionSpaceStateExpChemicallyAware.

1.1.0

29 July 2022

• toeplitz_decomposition added for QubitOperator.

• ProtocolSymbolic added for symbolic evaluation of expectation values and computables.

• Fixed a bug in Gradients (State vector protocols, ProtocolPhaseShift() and ProtocolHadamardDirectPauliY())

• Fixed triplet excitations generator (can be used in QSE now)

• General improvements in express module

  • MetricTensor can now be used as part of Computables objects

• Padding methods added to QubitOperator

• Improved documentation

1.0.5

04 July 2022

• Added ability for authentication by password.

• Enabled support for any pytket v1.x release.

1.0.4

15 June 2022

• Various minor bugfixes.

• Improved validation output.

• Updated sourcedefender dependency version.

1.0.3

10 June 2022

• Added additional tests for parameter classes.

• Fix for type safety in trigonometric methods.

• Allowed api-key to be fetched from keyring or environment variable.

1.0.2

01 June 2022

• Fixed bug in contracted systems symmetries.

• Added finite difference metric tensor tests.

1.0.1

25 May 2022

• Fixed bug in contracted systems symmetries.

• Fixed bug in AlgorithmVQE property.

• Fixed time-limit issue on decryption.