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Naming: "module" over "Qiskit Stack" (#935)
* use Qiskit module over application stack * update readme * chem renamings * finance renamings * ML renamings * fix title line length * Apply suggestions from code review * found some more "stack"s * fix copyright Co-authored-by: Manoel Marques <[email protected]>
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CHANGELOG.md

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- NFT optimizer, part of a project of Qiskit Camp Asia 2019 (#729)
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- Algorithm interface and result classes (#849)
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- Chemistry FCIDump file driver (#859)
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- Chemistry stack automatic Z2 symmetry reduction (#870)
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- Ising Optimization: The 0-1 Knapsack problem (#878)
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- Automatic Z2 symmetry reduction in the chemistry module (#870)
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- Ising optimization: The 0-1 Knapsack problem (#878)
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- VQE, VQC and QSVM accept `QuantumCircuit`s as variational forms/feature maps (#905)
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- New `GSLS` (Gaussian Smoothing Line Search) optimizer for variational algorithms (#877)
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- Qiskit optimization, an application stack for solving quadratic programs (#877)
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- Qiskit's optimization module: a full toolset for solving quadratic programs (#877)
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- QuadraticProblem: A class representing quadratic programs with quadratic and linear objective and constraints
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- OptimizationAlgorithm: A base class for optimization algorithm
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- OptimizationResult: A base class for optimization results

README.md

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* [Machine Learning](#machine-learning)
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* [Optimization](#optimization)
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_**Note**: the Chemistry application stack was the first domain worked on. At the time of writing
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_**Note**: the chemistry module was the first domain worked on. At the time of writing
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the other domains have some logic in them but are not as fully realised. Future work is expected to
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build out functionality in all application areas._
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The code comprises chemistry drivers, which when provided with a molecular
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configuration will return one and two-body integrals as well as other data that is efficiently
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computed classically. This output data from a driver can then be used as input to the chemistry
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application stack that contains logic which is able to translate this into a form that is suitable
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module that contains logic which is able to translate this into a form that is suitable
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for quantum algorithms. The conversion first creates a FermionicOperator which must then be mapped,
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e.g. by a Jordan Wigner mapping, to a qubit operator in readiness for the quantum computation.
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### Optional Installs
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To run chemistry experiments using Qiskit Chemistry, it is recommended that you to install a
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classical computation chemistry software program/library interfaced by Qiskit Chemistry.
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To run chemistry experiments using Qiskit's chemistry module, it is recommended that you to install
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a classical computation chemistry software program/library interfaced by Qiskit.
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Several, as listed below, are supported, and while logic to interface these programs is supplied by
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Qiskit Chemistry via the above pip installation, the dependent programs/libraries themselves need
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the chemistry module via the above pip installation, the dependent programs/libraries themselves need
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to be installed separately.
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Note: As `PySCF` can be installed via pip the installation of Qiskit (Aqua) will install PySCF
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### HDF5 Driver
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A useful functionality integrated into Qiskit Chemistry is its ability to serialize a file in
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Hierarchical Data Format 5 (HDF5) format representing all the output data from a chemistry driver.
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A useful functionality integrated into Qiskit's chemistry module is its ability to serialize a file
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in hierarchical Data Format 5 (HDF5) format representing all the output data from a chemistry driver.
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The [HDF5 driver](qiskit/chemistry/drivers/hdf5d/hdf5driver.py#L25)
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accepts such such HDF5 files as input so molecular experiments can be run, albeit on the fixed data
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[HDF5 Driver tutorial](https://github.com/Qiskit/qiskit-community-tutorials/blob/master/chemistry/hdf5_files_and_driver.ipynb)
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contains further information about creating and using such HDF5 files.
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### Creating Your First Qiskit Chemistry Programming Experiment
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### Creating Your First Chemistry Programming Experiment in Qiskit
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Now that Qiskit is installed, it's time to begin working with Chemistry.
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Now that Qiskit is installed, it's time to begin working with the chemistry module.
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Let's try a chemistry application experiment using VQE (Variational Quantum Eigensolver) algorithm
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to compute the ground-state (minimum) energy of a molecule.
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### Further examples
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Jupyter notebooks containing further examples, for Qiskit Chemistry, may be found in the
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Jupyter notebooks containing further chemistry examples may be found in the
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following Qiskit GitHub repositories at
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[qiskit-iqx-tutorials/qiskit/advanced/aqua/chemistry](https://github.com/Qiskit/qiskit-iqx-tutorials/tree/master/qiskit/advanced/aqua/chemistry)
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and
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Ising translators for portfolio optimizations and data providers to source real or random data to
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finance experiments.
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### Creating Your First Qiskit Finance Programming Experiment
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### Creating Your First Finance Programming Experiment in Qiskit
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Now that Qiskit is installed, it's time to begin working with Finance.
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Now that Qiskit is installed, it's time to begin working with the finance module.
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Let's try a experiment using Amplitude Estimation algorithm to
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evaluate a fixed income asset with uncertain interest rates.
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### Further examples
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Jupyter notebooks containing further examples, for Qiskit Finance, may be found in the
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Jupyter notebooks containing further finance examples may be found in the
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following Qiskit GitHub repositories at
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[qiskit-iqx-tutorials/qiskit/advanced/aqua/finance](https://github.com/Qiskit/qiskit-iqx-tutorials/tree/master/qiskit/advanced/aqua/finance)
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and
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can be used for experiments, and there is also QGAN (Quantum Generative Adversarial Network)
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algorithm.
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### Creating Your First Qiskit Machine Learning Programming Experiment
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### Creating Your First Machine Learning Programming Experiment in Qiskit
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Now that Qiskit is installed, it's time to begin working with Machine Learning.
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Let's try a experiment using VQC (Variational Quantum Classified) algorithm to
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### Further examples
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Jupyter notebooks containing further examples, for Qiskit Machine Learning, may be found in the
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Jupyter notebooks containing further Machine Learning examples may be found in the
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following Qiskit GitHub repositories at
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[qiskit-iqx-tutorials/qiskit/advanced/aqua/machine_learning](https://github.com/Qiskit/qiskit-iqx-tutorials/tree/master/qiskit/advanced/aqua/machine_learning)
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and
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generator for a problem model specified by the user as a model in
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[docplex](qiskit/optimization/ising/docplex.py#L16).
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### Creating Your First Qiskit Optimization Programming Experiment
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### Creating Your First Optimization Programming Experiment in Qiskit
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Now that Qiskit is installed, it's time to begin working with Optimization.
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Now that Qiskit is installed, it's time to begin working with the optimization module.
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Let's try a optimization experiment using QAOA (Quantum Approximate Optimization Algorithm)
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to compute the solution of a [Max-Cut](https://en.wikipedia.org/wiki/Maximum_cut) problem using
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a docplex model to create the Ising Hamiltonian operator for QAOA.
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### Further examples
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Jupyter notebooks containing further examples, for Qiskit Optimization, may be found in the
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Jupyter notebooks containing further examples, for the optimization module, may be found in the
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following Qiskit GitHub repositories at
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[qiskit-iqx-tutorials/qiskit/advanced/aqua/optimization](https://github.com/Qiskit/qiskit-iqx-tutorials/tree/master/qiskit/advanced/aqua/optimization)
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and

qiskit/chemistry/README.md

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# Qiskit Chemistry
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# Chemistry In Qiskit
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Qiskit Chemistry is a set of tools, algorithms and software for use with quantum computers
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Qiskit's chemistry module is a set of tools, algorithms and software for use with quantum computers
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to carry out research and investigate how to take advantage of quantum computing power to solve chemistry
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problems.
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If you need introductory material see the main [readme](../../README.md) which has
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[installation](../../README.md#installation) instructions and information on how to use Qiskit Chemistry for
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[installation](../../README.md#installation) instructions and information on how to use the
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chemisty module for
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[running a chemistry experiment](../../README.md#running-a-chemistry-experiment).
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This readme contains the following sections:
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This readme contains the following sections:
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* [Developers](#developers)
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* [Additional reading](#additional-reading)
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* *energies*
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An array of energies comprising the ground state energy and any excited states if they were computed
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* *nuclear_repulsion_energy*
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The nuclear repulsion energy
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The nuclear repulsion energy
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* *hf_energy*
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The Hartree-Fock ground state energy as computed by the driver
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* *nuclear_dipole_moment*, *electronic_dipole_moment*, *dipole_moment*
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Nuclear, electronic and combined dipole moments for x, y and z
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* *total_dipole_moment*
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Total dipole moment
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* *algorithm_retvals*
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Total dipole moment
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* *algorithm_retvals*
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The result dictionary of the algorithm that ran for the above values. See the algorithm for any further information.
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The result dictionary of the algorithm that ran for the above values. See the algorithm for any further information.
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### For writers of algorithms and other utilities such as optimizers and variational forms:
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Qiskit Aqua is the library of cross-domain algorithms and utilities. Please refer to the documentation
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Qiskit Aqua is the library of cross-domain algorithms and utilities. Please refer to the documentation
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there for more information on how to write and contribute such objects to Qiskit Aqua. Such objects are then available
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to be used by Qiskit Chemistry.
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to be used by Qiskit's chemistry module.
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### For unit test writers:
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qiskit/chemistry/__init__.py

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# copyright notice, and modified files need to carry a notice indicating
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# that they have been altered from the originals.
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r"""
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==============================================================
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Chemistry application stack for Aqua (:mod:`qiskit.chemistry`)
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==============================================================
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===================================================
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Qiskit's chemistry module (:mod:`qiskit.chemistry`)
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===================================================
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.. currentmodule:: qiskit.chemistry
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This is the chemistry application stack for Aqua that provides for experimentation with chemistry
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This is Qiskit's chemistry module that provides for experimentation with chemistry
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domain problems such as ground state energy and excited state energies of molecules.
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Overview
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========
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This is an overview of the workings of the chemistry stack and how it may be used. There
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This is an overview of the workings of the chemistry module and how it may be used. There
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are different levels of exposure to its functionality, allowing for experimentation at different
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abstractions. The outline below starts with the flow that provides the most control of the
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process.
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Mappings
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To map the FermionicOperator to a qubit operator Qiskit Chemistry supports the following mappings:
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To map the FermionicOperator to a qubit operator the chemistry module supports the following
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mappings:
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Jordan Wigner
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The `Jordan-Wigner transformation <https://rd.springer.com/article/10.1007%2FBF01331938>`__,

qiskit/chemistry/_logging.py

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def get_qiskit_chemistry_logging() -> int:
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"""
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"""Returns the current Qiskit chemistry logging level
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int: logging level
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def set_qiskit_chemistry_logging(level: int, filepath: Optional[str] = None) -> None:
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"""Updates the Qiskit chemistry logging with the appropriate logging level
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Args:
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level: minimum severity of the messages that are displayed.

qiskit/chemistry/drivers/__init__.py

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=========================================================
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.. currentmodule:: qiskit.chemistry.drivers
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Qiskit Chemistry requires a computational chemistry program or library, accessed via a chemistry
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*driver*, to be installed on the system for the electronic-structure computation of a given
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molecule. A driver is created with a molecular configuration, passed in the format compatible with
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that particular driver. This allows custom configuration specific to each computational chemistry
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program or library to be passed.
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Qiskit's chemistry module requires a computational chemistry program or library, accessed via a
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chemistry *driver*, to be installed on the system for the electronic-structure computation of a
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given molecule. A driver is created with a molecular configuration, passed in the format compatible
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with that particular driver. This allows custom configuration specific to each computational
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chemistry program or library to be passed.
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Qiskit Chemistry thus allows the user to configure a chemistry problem in a way that a chemist
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The chemistry module thus allows the user to configure a chemistry problem in a way that a chemist
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already using the underlying chemistry program or library will be familiar with. The driver is
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used to compute some intermediate data, which later will be used to form the input to an Aqua
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algorithm. Such intermediate data, is populated into a :class:`~qiskit.chemistry.QMolecule`
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used to compute it. However the values and level of accuracy of such data will depend on the
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Qiskit Chemistry offers the option to serialize the Qmolecule data in a binary format known as
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`Hierarchical Data Format 5 (HDF5) <https://support.hdfgroup.org/HDF5/>`__.
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Qiskit's chemistry module offers the option to serialize the Qmolecule data in a binary format known
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as `Hierarchical Data Format 5 (HDF5) <https://support.hdfgroup.org/HDF5/>`__.
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This is done to allow chemists to reuse the same input data in the future and to enable researchers
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to exchange input data with each other --- which is especially useful to researchers who may not
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Drivers
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Qiskit Chemistry drivers obtain their information from classical ab-initio programs
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The drivers in the chemistry module obtain their information from classical ab-initio programs
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or libraries. Several drivers, interfacing to common programs and libraries, are
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available. To use the driver its dependent program/library must be installed. See
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the relevant installation instructions below for your program/library that you intend

qiskit/chemistry/drivers/_basedriver.py

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Base class for Qiskit's chemistry drivers.
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@abstractmethod

qiskit/chemistry/drivers/gaussiand/__init__.py

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# This code is part of Qiskit.
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#
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# (C) Copyright IBM 2018, 2019.
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# (C) Copyright IBM 2018, 2020.
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#
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# This code is licensed under the Apache License, Version 2.0. You may
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# obtain a copy of this license in the LICENSE.txt file in the root directory
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`Gaussian product installation support <http://gaussian.com/techsupport/#install]>`__.
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Following the installation make sure the Gaussian™ 16 executable, `g16`, can be run from the
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command line environment where you will be running Python and Qiskit. For example
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verifying that the `g16` executable is reachable via the system environment path,
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and appropriate exports, such as `GAUSS_EXEDIR`, have been configured as per
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`Gaussian product installation support <http://gaussian.com/techsupport/#install]>`__.
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In the :mod:`gauopen` folder the Python part of the above interfacing code,
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as needed by Qiskit Chemistry, has been made available. It is licensed under a
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as needed by Qiskit's chemistry modules, has been made available. It is licensed under a
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`Gaussian Open-Source Public License
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<https://github.com/Qiskit/qiskit-aqua/blob/master/qiskit/chemistry/drivers/gaussiand/gauopen/LICENSE.txt>`_.
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Part of this interfacing code --- specifically, the Fortran file `qcmatrixio.F` --- requires
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compilation to a Python native extension. However, Qiskit Chemistry comes with pre-built binaries
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compilation to a Python native extension. However, Qiskit comes with pre-built binaries
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for most common platforms. If there is no pre-built binary matching your platform, then it will be
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necessary to compile this file as per the instructions below.
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Compiling the Fortran Interfacing Code
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If no prebuilt native extension binary, as supplied with Qiskit, works for your
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must be compiled into object code that can be used by Python. This is accomplished using the
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which is part of the `NumPy <http://www.numpy.org/>`__ Python library.
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`qiskit/chemistry/drivers/gaussiand/gauopen` directory inside the Qiskit Chemistry
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installation directory, and while in the Python environment created for Aqua and Qiskit Chemistry,
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`qiskit/chemistry/drivers/gaussiand/gauopen` directory inside the Qiskit
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installation directory, and while in the Python environment created for Aqua and the chemistry
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module, invoke `f2py` on `qcmatrixio.F` as explained below.
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Apple macOS and Linux
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Now, before Qiskit Chemistry can properly interface Gaussian™ 16, you will have to run the
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Now, before Qiskit can properly interface Gaussian™ 16, you will have to run the
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`enable_gaussian` command defined above. This, however, may generate the following error:
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.. code:: sh

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