Change Log

0.33.2 (2023-06-12)

Fixed

  • Fixed an error in check of upper limit for the number of spatial orbitals for Hartree-Fock calculation.

0.32.0 (2022-10-07)

Fixed

  • Fixed the wrong selection of orbital indices in active space setting with ECP.

  • Fixed incorrect settings of the active space when the geometry optimization is enabled.

0.31.0 (2022-08-05)

Added

  • Upper limit for the number of spatial orbitals for Hartree-Fock calculation is introduced.

  • Upper limit for the number of qubits is introduced.

0.30.0 (2022-06-16)

Removed

  • ADAM optimizer is removed.

Fixed

  • Bug fix when SYMMETRY_CONSERVING_BRAVYI_KITAEV is used.

0.29.0 (2022-04-11)

Added

  • ECP and atom specific bases are now enabled for periodic systems

Fixed

  • You can now specify the basis of each atom (this functionality is needed to fully support ecp)

  • fixed the bug of the sampling evaluator

0.28.0 (2022-02-14)

Added

  • You can now specify the effective core potentials passed to PySCF for Hartree-Fock and post-hf calculations

  • You can now use the real version of HARDWARE_EFFICIENT ansatz (so-called RY ansatz) by setting is_state_real as true.

  • You can now get gradient and hessian in HF level.

  • You can now use python SDK to login.

Changed

  • Changed natural_orbital to optimized_orbital.

0.27.0 (2021-12-27)

Changed

  • Removed --user option in Qamuy installation.

0.26.0 (2021-12-07)

Added

  • You can now use skip_parameter_optimization to skip parameter optimization calculation.

Deprecated

  • PROPERTY_EVAL solver will be deprecated. You can use skip_parameter_optimization in VQE solver alternatively.

Fixed

  • Fixed Invalid choice of ansatz bug appearing after user-input validation.

  • Fixed mistakes in H2 example on Web manual.

  • Fixed broken link on Web manual.

0.25.0 (2021-11-05)

Added

  • You can now use the sampling strategy WEIGHTED_RANDOM

  • The sampling strategy takes an extra input seed, which provides the seed for the multinomial sampler used by WEIGHTED_RANDOM.

Changed

  • For State-Averaged CASSCF, the first-order differential calculations in nuclear coordinates are available now.

  • Disable the options of STATE_AVERAGED , STATE_SPECIFIC for CASCI.

  • The spin-multiplicity is now calculated for CASCI.

0.24.1 (2021-10-20)

Fixed

  • Fixed a problem about incorrect job status.

  • Fixed a bug that molcular properties cannot be evaluted in CASCI calcuation.

0.24.0 (2021-10-18)

Added

  • The classical reference value for the non_adiabatic_coupling, the non-adiabatic coupling, can be calculated with CASCI.

  • You can now use Cartesian d-orbitals and f-orbitals for Hartree-Fock calculations by adding the Boolean variable cart_basis in molecular and periodic system calculations.

Changed

  • The number of shots is set to num_overlap_shots when calculating the transition dipole moments with sampling simulations of VQD.

Fixed

  • Fixed the bug that post-HF calculations are not available when users set hf_charge and charge to different values.

  • Fixed a bug that the importlib_metadata package, which is required for Qamuy in some environments, was not installed.

  • Fixed an issue that sub commands of qamuy command with hyphens (e.g. reset-password) could not be executed in some cases.

  • Fixed a bug where the band structure calculation always return the same number of valence band energies and the conduction band energies.

0.23.0 (2021-09-22)

Added

  • The classical reference value for the dipole_moment, the electric permanent dipole moment, can be calculated with CASCI.

  • The classical reference value for the transition_dipole_moment, the electric transition dipole moment, can be calculated with CASCI.

  • The classical reference value for the oscillator_strength, the oscillator strength, can be calculated with CASCI.

  • You can now use SYMMETRY_CONSERVING_BRAVYI_KITAEV mapping for quasi-particle band structure calculation.

  • Added the function get_version() to the Python SDK. You can now check the version of Qamuy Client SDK with the function.

  • Users can use --fcidump option on command line to generate Hamiltonian from fcidump file.

Changed

Fixed

  • Fixed a bug in the calculation of physical quantities (transition_dipole_moment and oscillator_strength) when using the VQD solver.

0.22.0 (2021-09-01)

Added

  • Added get_evaluated_properties(), get_evaluated_properties_for_state(), and get_evaluated_properties_for_state_pair(), which return the list of evaluated properties. They are useful when you specified multiple methods for one property.

  • Enabled fcidump input to generate Hamiltonian for VQE calculation.

  • You can set different complete active space for different k as a list of cas. Each cas can be specified by cas_list.

Changed

  • Added a Hartree-Fock band structure to the example Jupyter notebook.

  • Added an instruction to install Qamuy Client SDK using requirements.txt to Getting started.

  • Added Module Index of Qamuy Client SDK.

Fixed

0.21.1 (2021-08-04)

Added

  • You can now list your past jobs by qamuy list command.

  • Molecular structure input in xyz format is now supported.

  • You can now use UCC(S)D ansatz with symmetry_conserving_bravyi_kitaev mapping.

  • Added a sample usecase of molecular dynamics simulation to the document.

  • Juypter Notebook files of sample usecases can be downloaded from the document site.

  • Added Change Log page to the document.

Changed

  • Unified the arrangement of the two-qubit entangling gates (A-gates) of the non-real SYMMETRY PRESERVINGansatz with that of the real SYMMETRY PRESERVINGansatz.

  • VQD solver cannot be used for non_adiabatic_coupling evaluation anymore.

  • Added a part on the visualization of molecular structure and vibrational modes at the end of the sample notebook 02_geom_opt_vib.ipynb.

Fixed

  • Fixed a bug in which symmetry_conserving_bravyi_kitaev mapping did not work properly in some cases.