# 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 PRESERVING`

ansatz with that of the real`SYMMETRY PRESERVING`

ansatz.`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.