From 59f5cb9fb4ae59f0d2bd5991c038a9f00b05d997 Mon Sep 17 00:00:00 2001 From: Valentin Senicourt <41597680+ValentinS4t1qbit@users.noreply.github.com> Date: Wed, 20 Sep 2023 09:33:21 -0700 Subject: [PATCH 1/8] Main to catch up with develop (#344) Co-authored-by: Valentin Senicourt <41597680+ValentinS4t1qbit@users.noreply.github.com> * Supporting symbols as parameters and add nsimplify to results (#300) * Symbolic expression simplified. * Simplification of exp. value and fixed a bug in translate op. * Add ability to get inverse with Symbol parameters. * Switch nsimplify to evalf. * Trim trivial qubits from circuit and Hamiltonian (#302) Remove qubits that are in a deterministic state in quantum circuits, and simplify qubit Hamiltonian accordingly, in order to reduce resource requirements while computing expectation values. --------- Co-authored-by: Valentin Senicourt <41597680+ValentinS4t1qbit@users.noreply.github.com> * Push contributors towards develop and not to main for PRs (#303) * Update to CONTRIB (main -> develop) and added workflow to help avoid PR to main that are not from develop * Set the DMET virtual orbital truncation threshold at the user level (#304) * Add option to turn off virt. orb. truncation. * Changed the threshold instead of a flag. Occ. set to their abs values. * Trim bug (#305) * minor bug fixes + test * Added typing for option dictionaries in quantum agorithms (#307) * added typing for option dictionaries, which improves user experience (autocomplete, auto-loading of docstrings for different GUIs) and handle options better overall * IntegralSolver class: base + support for Psi4 (#297) * Tests for pyscf, test for psi4, tests for custom IntegralSolver * temporary: install NO_PYSCF available to users * new: MP2Solver This PR will be followed by 1-2 other PRs to decouple pyscf from almost all algorithms and streamline the use of classical chem backends (support for all classical solvers, turning pyscf as an optional dependency for Tangelo, fixing docs and README etc as a result) * Change multi-controlled CNOT to multi-controlled CX (#308) * change multi-controlled CNOT to multi-controlled CX --------- Co-authored-by: Valentin Senicourt <41597680+ValentinS4t1qbit@users.noreply.github.com> * Braket connection (#312) Support for Braket connection, including batch submission of jobs. Tests, docs, refresh of env_var.sh A PR for the QPU notebook will follow --------- Co-authored-by: Valentin Senicourt Co-authored-by: ValentinS4t1qbit * Support for UMP2 initial parameters (#310) * Support for UMP2 initial parameters. * Checkfile for IntegralSolverPySCF (#311) * chkfile for IntegralSolverPySCF. * QubitOperator import from Tangelo, for better encapsulation (#299) * Use Tangelo's `QubitOperator` instead of OpenFermion when possible. * Constructor method `from_openfermion` and export method `to_openfermion` available in `QubitOperator` class. Remaining usage of Openfermion is tied to qubit mappings mostly, and code relying on other Openfermion features. --------- Co-authored-by: Valentin Senicourt Co-authored-by: ValentinS4t1qbit * FCISolverPsi4 (#309) * moved chem tests to molecular_computation tests * Changed FCISolver to class with solver attribute --------- Co-authored-by: Valentin Senicourt <41597680+ValentinS4t1qbit@users.noreply.github.com> * Removed deprecated Linq functions (#316) * Removed deprecated versions of trasnlation functions and Simulator. --------- Co-authored-by: Valentin Senicourt Co-authored-by: ValentinS4t1qbit * CCSD solver psi4 (#313) * add ccsd_solver test to psi4 testing * get_rdm currently not supported, suggestions added in comments * ADAPT: add spin to available options (#317) * add spin to available options and docstring * MP2 psi4 (#315) * Support for MP2 with psi4 backend. * get_rdm and get_mp2_parameters currently unsupported, suggestions left in docstrings. * skip performance tests (Linq) in pytest (#319) Perrformance tests take time and should not be run systematically * Typos in docs (#321) * Added spaces in messages. * Typos and code format. * Add period. * DMET Effective Core Potential fix(related to #306) (#318) * potential fix for #306, test added * Change installation (#320) * remove no_pyscf, attempt windows test * updated psi4 test --------- Co-authored-by: Valentin Senicourt <41597680+ValentinS4t1qbit@users.noreply.github.com> * DMET-ecp test fix: change optimizer to minimize square (#323) * improved Error message for MP2 initialization in UCCSD (pySCf currently required) (#322) * improved Error message for MP2 initialization if pyscf is not found * Qiskit-related: deprecation update to SparsePauliOp and bug workaround (#325) * Stim clifford simulator integration (#314) * direct tableau * noise and circuit sampler * decomposition into clifford gates * clifford decomp tests, and SDAG in cirq * is_clifford in gate class * expand clifford decomp to integer values * small comments, add pip install stim to workflow Co-authored-by: Valentin Senicourt <41597680+ValentinS4t1qbit@users.noreply.github.com> * Bump develop to v0.4.0.RC (#327) * Update _version.py * Fixed requirements (#324) * Remove pre-install reqs (wheel) * Remove openfermionpyscf as not needed anymore * Us extra_requires for pyscf optional dependencies. * Removed unused imports * Use long description for long description * Fix combinatorial mapping when spin!=0. (#330) * QPESolver implementation (#332) * fix qiskit-aer installation * Initial QPE framework: vanilla QPE with built-in or user-defined unitary * Fixes to MIFNOHelper after QEMIST Cloud 0.6.0 release (#331) * Fixes to keep up with the update of QEMIST Cloud * Adding more python versions to tests (#333) * adding more python versions to tests, per-version artifacts files, ensuring all of them fully run regarding of failure --------- Co-authored-by: ValentinS4t1qbit * Bug Fix: n_shots parameter was ignored in get_expectation_value (#337) * add missed condition in get_expectation_value * added test relying on std_dev * convert all gate names to upper case and check that it is a string (#340) * Fixes for new version of qiskit runtime. Tangelo now supports sampler with several circuits (#341) Co-authored-by: ValentinS4t1qbit * Function that returns the qubits used for Truncated Taylor Series (#339) * added function that returns the qubits used for truncated taylor series * removed spurious arg in docstring * Support for following VQE minimization in VQESolver (#342) * HiddenPrints with verbose option. Option to save energies at each opt steps. * Variable for number of steps. * Align things. * Readme update: more straight to the point. (#343) --------- Co-authored-by: AlexandreF-1qbit <76115575+AlexandreF-1qbit@users.noreply.github.com> Co-authored-by: James Brown <84878946+JamesB-1qbit@users.noreply.github.com> Co-authored-by: KrzysztofB-1qbit <86750444+KrzysztofB-1qbit@users.noreply.github.com> Co-authored-by: Valentin Senicourt Co-authored-by: James Brown Co-authored-by: ValentinS4t1qbit Co-authored-by: elloyd-1qbit <58313607+elloyd-1qbit@users.noreply.github.com> Co-authored-by: Charles Coulombe --- .github/workflows/continuous_integration.yml | 19 +- .github/workflows/run_psi4_test.yml | 15 +- README.rst | 136 +++-------- TUTORIALS.rst | 44 +--- dev_tools/pycodestyle | 2 +- setup.py | 19 +- tangelo/algorithms/projective/qpe.py | 216 ++++++++++++++++++ .../algorithms/projective/tests/test_qpe.py | 119 ++++++++++ .../variational/tests/test_vqe_solver.py | 22 ++ tangelo/algorithms/variational/vqe_solver.py | 10 +- tangelo/linq/circuit.py | 7 +- tangelo/linq/gate.py | 5 + tangelo/linq/helpers/circuits/statevector.py | 15 +- tangelo/linq/qpu_connection/ibm_connection.py | 55 ++--- tangelo/linq/target/backend.py | 2 +- tangelo/linq/tests/test_gates.py | 4 + tangelo/linq/tests/test_ibm_connection.py | 32 ++- tangelo/linq/tests/test_simulator.py | 40 ++++ .../incremental/mifno_helper.py | 121 +++------- .../incremental/data/1332907003284964215.h5 | Bin 0 -> 1792 bytes .../incremental/data/13910068485509107083.h5 | Bin 0 -> 1792 bytes .../incremental/data/2506660533805782.json | 1 - 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python-version: [3.8] + python-version: ["3.8", "3.9", "3.10", "3.11"] steps: - uses: actions/checkout@v3 - - name: Set up Python - uses: actions/setup-python@v3 + - name: Set up Python ${{ matrix.python-version }} + uses: actions/setup-python@v4 with: python-version: ${{ matrix.python-version }} @@ -38,7 +39,7 @@ jobs: - name: Install backends except qsharp/qdk run: | - pip install qiskit + pip install qiskit qiskit-aer pip install qulacs pip install amazon-braket-sdk pip install cirq @@ -67,7 +68,7 @@ jobs: - name: tangelo no_pyscf tests run: | cd tangelo/toolboxes/molecular_computation/tests - pytest --doctest-modules --junitxml=junit/nopyscf-test-results.xml test_nopyscf.py + pytest --doctest-modules --junitxml=junit/nopyscf-test-results_${{ matrix.python-version }}.xml test_nopyscf.py if: always() - name: Install pyscf @@ -79,25 +80,25 @@ jobs: - name: tangelo tests run: | cd tangelo - pytest --doctest-modules --junitxml=junit/tangelo-test-results.xml --cov=. --cov-report=xml --cov-report=html + pytest --doctest-modules --junitxml=junit/tangelo-test-results_${{ matrix.python-version }}.xml --cov=. --cov-report=xml --cov-report=html if: always() - name: Upload nopyscf test results uses: actions/upload-artifact@v3 with: name: tangelo-no-pyscf-test-results - path: tangelo/toolboxes/molecular_computation/tests/junit/nopyscf-test-results.xml + path: tangelo/toolboxes/molecular_computation/tests/junit/nopyscf-test-results_${{ matrix.python-version }}.xml - name: Upload pytest test results uses: actions/upload-artifact@v3 with: name: tangelo-test-results - path: tangelo/junit/tangelo-test-results.xml + path: tangelo/junit/tangelo-test-results_${{ matrix.python-version }}.xml - name: Upload pytest html results uses: actions/upload-artifact@v3 with: - name: tangelo-tests-coverage + name: tangelo-tests-coverage_${{ matrix.python-version }} path: tangelo/htmlcov if: always() diff --git a/.github/workflows/run_psi4_test.yml b/.github/workflows/run_psi4_test.yml index 4b63bb788..1f3c20723 100755 --- a/.github/workflows/run_psi4_test.yml +++ b/.github/workflows/run_psi4_test.yml @@ -7,8 +7,9 @@ jobs: runs-on: ubuntu-latest strategy: + fail-fast: false matrix: - python-version: [3.8] + python-version: ["3.8", "3.9", "3.10", "3.11"] defaults: run: @@ -23,10 +24,10 @@ jobs: - run: conda list - run: conda config --show - - name: Install psi4 + - name: Install psi4 ${{ matrix.python-version }} shell: bash -el {0} run: | - conda install psi4 python=3.8 -c psi4 + conda install psi4 python=${{ matrix.python-version }} -c conda-forge/label/libint_dev -c conda-forge conda init if: always() @@ -50,26 +51,26 @@ jobs: - name: tangelo psi4 integral tests run: | cd tangelo/toolboxes/molecular_computation/tests - pytest --doctest-modules --junitxml=junit/psi4-test-results.xml test_psi4.py + pytest --doctest-modules --junitxml=junit/psi4-test-results_${{ matrix.python-version }}.xml test_psi4.py if: always() - name: tangelo psi4 classical tests run: | cd tangelo/algorithms/classical/tests - pytest --doctest-modules --junitxml=junit/psi4-classical-test-results.xml + pytest --doctest-modules --junitxml=junit/psi4-classical-test-results_${{ matrix.python-version }}.xml if: always() - name: Upload psi4 test results uses: actions/upload-artifact@v3 with: name: tangelo-psi4-test-results - path: tangelo/toolboxes/molecular_computation/tests/junit/psi4-test-results.xml + path: tangelo/toolboxes/molecular_computation/tests/junit/psi4-test-results_${{ matrix.python-version }}.xml - name: Upload classical psi4 test results uses: actions/upload-artifact@v3 with: name: tangelo-classical-psi4-test-results - path: tangelo/algorithms/classical/tests/junit/psi4-classical-test-results.xml + path: tangelo/algorithms/classical/tests/junit/psi4-classical-test-results_${{ matrix.python-version }}.xml - name: Download all workflow run artifacts uses: actions/download-artifact@v3 diff --git a/README.rst b/README.rst index cc86f0f4c..26a754f59 100644 --- a/README.rst +++ b/README.rst @@ -20,12 +20,23 @@ Welcome ! -Tangelo is an open-source and free Python package maintained by `Good Chemistry Company `_, focusing on the development of end-to-end material simulation workflows on quantum computers. +Tangelo is an open-source Python package maintained by `Good Chemistry Company `_, focusing on the development of quantum chemistry simulation workflows on quantum computers. It was developed as an engine to accelerate research, and leverages other popular frameworks to harness the innovation in our field. -Tackling chemical systems with quantum computing is not easy. Leveraging pre- and post-processing techniques as well as insights from classical calculations remain necessary, in order to make -non-trivial use cases computationally tractable, and develop efficient approaches returning accurate results on simulators or quantum devices. -Assembling the different building blocks to form and explore workflows that meet these constraints is where Tangelo strives to be of -help. +------------- + +.. raw:: html + +

+ Tutorials +  ·  + Docs +  ·  + Blog +

+ +------------- + +This package provides a growing collection of algorithms and toolboxes, including problem decomposition, to support quantum algorithms R&D and the design of successful experiments on quantum devices. Tangelo is backend-agnostic, so that users can write code once and experiment with current and future platforms with minimal changes. Tangelo is capable to perform quantum experiments that led to publications in scientific journals, co-authored by professionals from the chemical industry and quantum hardware manufacturers. |workflow| @@ -33,139 +44,67 @@ help. :width: 700 :alt: tangelo_workflow -This package provides a growing collection of algorithms and toolboxes, including problem decomposition, to support the development of new approaches and the design of successful experiments on quantum devices. Tangelo is backend-agnostic, -so that users can write code once and experiment with current and future platforms with minimal changes. - -Tangelo is capable to perform quantum experiments that led to `peer-reviewed work `_ -published in scientific journals, co-authored by professionals from the chemical industry and quantum hardware manufacturers. - -|curve| - .. |curve| image:: ./docs/source/_static/img/curve_dmet_qcc.png :width: 400 :alt: curve We hope to grow a healthy community around Tangelo, collaborate, and together leverage the best of what the field has to offer. - -- Our `release document on arXiv `_. -- Our `Sphinx documentation `_. -- Our `examples repository `_. - What will you do with Tangelo ? +----------------------------- + Install ------- -This package requires a Python 3 environment. We recommend: - -* using `Python virtual environments `_ in order to set up your environment safely and cleanly -* installing the "dev" version of Python3 if you encounter missing header errors, such as ``python.h file not found``. -* having good C/C++ compilers and BLAS libraries to ensure good overall performance of computation-intensive code. - +1. Using pip +^^^^^^^^^^^^ - -Using pip -^^^^^^^^^ - -The easiest way to install Tangelo in your local environment. We recommend upgrading pip first: +The easiest way to install Tangelo in your local environment. .. code-block:: python -m pip install --upgrade pip. pip install tangelo-gc -If you'd like to install via pip the code in a specific branch of this Github repository (let's say ``develop``) +If you'd like to install via pip the code in a specific branch of this Github repository (let's say ``develop``, which is usually the most advanced): .. code-block:: pip install git+https://github.com/goodchemistryco/Tangelo.git@develop -From source, using setuptools -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ +2. From source, using setuptools +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -This package can be installed locally by copying the contents of this repository to any machine. This can be useful if you need a bit more control on your install (such as installing from a particular branch, or tweaking the ``setup.py`` install to circumvent any issue on your system). -Type the following command in the root directory: +After downloading the contents of this repo, you can install Tangelo using the following command, which uses ``setup.py``: .. code-block:: python -m pip install . -If the installation of a dependency fails and the reason is not obvious, we suggest installing that dependency -separately with ``pip``\ , before trying again. - -With Docker -^^^^^^^^^^^ - -Use our Docker file to deploy Tangelo in a Linux environment, either retrieved from pip or mounted locally. Comment / uncomment the relevant sections of the Dockerfile to control installation and dependencies. - -"No install" notebook method -^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -Check out the tutorial section below to see how services such as Google Colab, Binder or JupyterLab may help you circumvent local installation challenges or go beyond the compute capabilities of your laptop. - -Optional dependencies: Quantum Simulators -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -Tangelo enables users to target various backends. In particular, it integrates quantum circuit simulators such as ``qulacs``\ , ``qiskit``\ , ``cirq`` or ``qdk``. We leave it to you to install the packages of your choice, and refer to their own documentation. Most packages can be installed through pip or conda in a straightforward way. - - -Optional dependencies: Classical Quantum Chemistry Packages -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -Tangelo can be used without having a classical quantum chemistry package installed but many algorithms, by default, depend on one being installed. The two quantum chemistry packages that are natively supported are `PySCF `_ and `Psi4 `_. - -You are also welcome to provide your own interface to a quantum chemistry package of your choice by defining a subclass of `IntegralSolver `_. An example of this can be found in `this test `_. - - -Quick note for Windows users -^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -Depending on your OS and environment, some of the optional packages may be more challenging to install. If you are using Windows, we recommend you install the `Windows Linux Subsystem `_, which allows you to run Ubuntu as an application. Once it has been installed, you can type ``explorer.exe`` in your Ubuntu terminal to drag and drop files between your Windows and Linux environment. Here are a few essentials to install inside a brand new Ubuntu environment, before trying to install Tangelo: - -.. code-block:: - - sudo apt update && sudo apt upgrade - sudo apt-get install python3-dev - sudo apt-get install python3-venv - sudo apt-get install cmake unzip +Optional dependencies: Quantum Simulators and Classical Quantum Chemistry +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ +Tangelo enables users to target various backends. In particular, it integrates quantum circuit simulators such as ``qulacs``\ , ``qiskit``\ , ``cirq``, among others. We leave it to you to install the packages of your choice, and refer to their own documentation. Most packages can be installed through pip or conda easily. +Tangelo can be used without having a classical quantum chemistry package installed but many chemistry algorithms need one. The two quantum chemistry packages that are natively supported are `PySCF `_ and `Psi4 `_, which can be installed through pip or conda. It is possible to plug in your own `IntegralSolver `_ or pre-computed integrals too. Optional: environment variables ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -Some environment variables can impact performance (ex: using GPU for quantum circuit simulation, or changing the number of CPU threads used) or are used to connect to web services providing access to some compute backends. - -See the list of relevant environment variables and their use in ``env_var.sh``. In order for these variables to be set to the desired values in your environment, you can run this shell script in Linux with the following command line: -``source env_var.sh`` (you may need to set execution permissions with ``chmod +x set_env_var.sh`` first), or you can set them in whatever way your OS supports it, or even inside your python script using the ``os`` package. +The bash file ``env_var.sh`` shows a number of environment variables used in Tangelo, for purposes such as computational performance or credentials for quantum experiments. +You can either source this file in your terminal, or set these variables inside your python script / notebooks using the ``os`` package. Tutorials and examples ---------------------- -We have a `dedicated repository `_ for examples and tutorials ! - -We wrote a number of them, and tried to provide material that doesn't just explain how to use the software, but provides insights into the complex topics of chemistry, quantum computing, and digs into the challenges we encountered in our previous hardware experiments. Nothing prevents users from contributing and showcasing what they have been doing with Tangelo. - -You can visualize notebooks directly on Github, most of them have been pre-run. -If you'd like to be able to run them locally, we suggest you use `Jupyter notebooks inside a virtual environment `_. - -- Install Jupyter and ipykernel in your environment: -.. code-block:: - - pip install jupyter ipykernel - -- To make sure the notebooks allow you to set the kernel corresponding to your virtual environment: -.. code-block:: - - python -m ipykernel install --user --name=myenv - -Jupyter notebooks can also be displayed and executed in the cloud, with services such as Google Colab. This removes the constraint of building a local development envrionement, and enables users to run interactive notebooks on machines that may provide a better configuration than their own (more RAM, compute power, access to GPUs...). This may come in handy for users who want to get started quickly, especially for quick tests, demos and tutorials. +We have a `dedicated repository `_ for examples and tutorials ! You can get started with just a few clicks. +Tutorials are organized following a colorful tag system to help people find what is relevant to them. They contain insightful information and advice about chemistry simulations, quantum computing experiments and using Tangelo. Tangelo users can also contribute to this repository and showcase their own work. Check out our `tutorials <./TUTORIALS.rst>`_ file for more details. Tests ----- -Unit tests can be found in the ``tests`` folders, located in the various toolboxes they are related to. To automatically find and run all tests (assuming you are in the ``tangelo`` subfolder that contains the code of the package): +Unit tests can be found in the ``tests`` folders, located in the various toolboxes they are related to. To automatically find and run all tests (some tests will fail or be skipped if a dependency is not installed): .. code-block:: @@ -178,12 +117,9 @@ Contributions Thank you very much for considering contributing to this project; we'd love to have you on board ! You do not need to be a seasoned software developer or expert in your field to make contributions to this project: it will take various kinds of people and backgrounds to tackle the challenges that await us. -However we need some guidelines and processes to ensure that we build something of quality for the community. We describe them in the `contributions <./CONTRIBUTIONS.rst>`_ file. -There are many ways you can contribute, but in case you're considering contributing to the codebase: don't be scared of the infamous pull request process ! It can feel intimidating, but we've had a few researchers or high-schoolers go through their first one and... they came back for more ! Mostly. - -You can use the `Issue tab `_ to open a bug report or feature request. If you're not sure, starting a discussion in the `Discussion tab `_ is a good start: we'll figure it out from there. +You can use the `Issue tab `_ to open a bug report or feature request. Starting a discussion in the `Discussion tab `_ is also a good start: we'll figure it out from there. -By joining the Tangelo community and sharing your ideas and developments, you are creating an opportunity for us to learn and grow together, and take ideas to the finish line and beyond. +The contribution process is detailed in the `contributions <./CONTRIBUTIONS.rst>`_ file. Don't feel intimidated: we work at the intersection of many difficult fields and we're here to help. By joining the Tangelo community and sharing your ideas and developments, you are creating an opportunity for us to grow together, and take ideas to the finish line and beyond. Citations --------- diff --git a/TUTORIALS.rst b/TUTORIALS.rst index 9dc7ba229..ee1b749b2 100644 --- a/TUTORIALS.rst +++ b/TUTORIALS.rst @@ -9,56 +9,22 @@ a great tool to both disseminate knowledge, but also to showcase all the cool st Working on notebooks is a great way to contribute to this project, and to show everyone something neat you've worked on: perhaps something that led to a hardware experiment, or implemented an interesting approach. -If you are new to Jupyter notebooks, check out `this page `_. -I hope you enjoy it. +If you are new to Jupyter notebooks, check out `this page `_. You will learn how to deploy a Jupyter server in your environment and use notebooks. Quickly deploy a notebook in the cloud -------------------------------------- -Sometimes, you don't want to spend time setting up a local python environment. Maybe it's too cumbersome, or maybe it's -just that your computer's performance is not quite as good as what you'd like. Maybe you simply want to run an existing -notebook and try a few things, right now. Or maybe you intend to run a workshop and you want to avoid any delays -incurred by installation issues experienced by your attendees (the worst). Some cloud providers offer services that can -help with that. - - Google Colab ^^^^^^^^^^^^ .. |gcolab| image:: https://colab.research.google.com/assets/colab-badge.svg -`Google Colab `_ is a rather straightforward way to achieve the above, as explained on this `webpage `_. -If you see a |gcolab| badge like this one in a notebook, you can just deploy the notebook on Google Colab by just clicking on it. - -Users can read, execute and collaborate through their internet browser. The notebook is hosted and executed on a machine -in the cloud. There are several subscription tiers: the first one is free and may provide you with what you need. The -others can provide you with access to more performant hardware, including GPUs and TPUs, or extra features. - -Most of our notebooks are ready to be deployed through Google Colab as-is. A few notebooks require dependencies -that are not publicly available (at the time of writing, QEMIST Cloud is not), or are a bit trickier to install: you may -have to contact us to get access to non-public material. +If you have a Google account (gmail etc) just click the |gcolab| badge on the landing page of our `tutorial repository `_, or inside any notebook you come across. Notebooks will be launched through your web browser and run on a machine in the cloud. -If you also have access to Google Drive, you can upload your notebooks there and just open then in Google Colab by -double-clicking or right-clicking "open with". To enable this, connect Google Drive to Google Colab by -going to the settings (wheel on top-right of screen), clicking "manage apps" and then searching and installing Colab. +Click here for more information about `Google Colab `_. -It is possible that Google Colab is not available in your region of the world. Maybe other cloud providers offer similar -services in your area. - -Setting up your environment through an already-deployed notebook -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -If you have access to an already-deployed notebook in a remote environment you have little control on, you can actually make python run shell commands to modify -the environment in which it runs. We use that trick to check right at the start if Tangelo or the other dependencies -for our notebooks are already installed, and install them for you if not. This is what the cell looks like: +It is possible to install python packages with pip from within an active notebook, by using a `!` to signify a bash command, such as below. Sometimes, you may have to restart the notebook kernel for this change to be taken into account. .. code-block:: - try: - import tangelo - except ModuleNotFoundError: - !pip install git+https://github.com/goodchemistryco/Tangelo.git@develop --quiet - -You can use pip to install python packages, but you can run any other shell command: use other package managers for other -software and libraries, download data from somewhere else... -`These examples `_ are not specific to Google Colab. + !pip install git+https://github.com/goodchemistryco/Tangelo.git@develop --quiet diff --git a/dev_tools/pycodestyle b/dev_tools/pycodestyle index a6a849e70..1a46966c4 100644 --- a/dev_tools/pycodestyle +++ b/dev_tools/pycodestyle @@ -1,6 +1,6 @@ [pycodestyle] count = False exclude = *build* -ignore = E123,E126,E127,E128,E201,E202,E226,E241,E275,W503,W504,W605,E741 +ignore = E123,E126,E127,E128,E201,E202,E226,E231,E241,E275,E721,E741,W503,W504,W605 max-line-length = 160 statistics = True \ No newline at end of file diff --git a/setup.py b/setup.py index ba50071c4..72b70c4ba 100755 --- a/setup.py +++ b/setup.py @@ -1,12 +1,4 @@ import setuptools -import sys -import subprocess -import os - - -def install(package): - subprocess.check_call([sys.executable, "-m", "pip", "install", package]) - with open("tangelo/_version.py") as f: version = f.readlines()[-1].split()[-1].strip("\"'") @@ -14,8 +6,6 @@ def install(package): with open('README.rst', 'r') as f: long_description = f.read() -install('wheel') - description = "Maintained by Good Chemistry Company, focusing on the development of end-to-end materials simulation workflows on quantum computers." setuptools.setup( @@ -23,11 +13,12 @@ def install(package): author="The Tangelo developers", version=version, description=description, - long_description=description, - # long_description_content_type=description, + long_description=long_description, url="https://github.com/goodchemistryco/Tangelo", packages=setuptools.find_packages(), test_suite="tangelo", - setup_requires=['h5py'], - install_requires=['h5py', 'bitarray', 'openfermion'] + install_requires=['h5py', 'bitarray', 'openfermion'], + extras_require={ + 'pyscf': ['pyscf', 'pyscf-semiempirical @ git+https://github.com/pyscf/semiempirical@v0.1.0'], # pyscf-semiempirical PyPI sdist is missing C extension files + } ) diff --git a/tangelo/algorithms/projective/qpe.py b/tangelo/algorithms/projective/qpe.py new file mode 100644 index 000000000..db78fc208 --- /dev/null +++ b/tangelo/algorithms/projective/qpe.py @@ -0,0 +1,216 @@ +# Copyright 2023 Good Chemistry Company. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +"""Implements the Quantum Phase Estimation (QPE) algorithm to solve +electronic structure calculations. +""" + +from typing import Optional, Union + +from enum import Enum + +from tangelo import SecondQuantizedMolecule +from tangelo.linq import get_backend, Circuit +from tangelo.toolboxes.operators import QubitOperator +from tangelo.toolboxes.qubit_mappings.mapping_transform import fermion_to_qubit_mapping +from tangelo.toolboxes.qubit_mappings.statevector_mapping import get_mapped_vector, vector_to_circuit, get_reference_circuit +import tangelo.toolboxes.unitary_generator as unitary +import tangelo.toolboxes.ansatz_generator as agen +from tangelo.toolboxes.ansatz_generator.ansatz_utils import get_qft_circuit +from tangelo.toolboxes.post_processing.histogram import Histogram + + +class BuiltInUnitary(Enum): + """Enumeration of the ansatz circuits supported by QPE.""" + TrotterSuzuki = unitary.TrotterSuzukiUnitary + CircuitUnitary = unitary.CircuitUnitary + + +class QPESolver: + r"""Solve the electronic structure problem for a molecular system by using + the Quantum Phase Estimation (QPE) algorithm. + + This algorithm evaluates the energy of a molecular system by performing + a series of controlled time-evolutions + + Users must first set the desired options of the QPESolver object through the + __init__ method, and call the "build" method to build the underlying objects + (mean-field, hardware backend, unitary...). They are then able to call the + the simulate method. In particular, simulate + runs the QPE algorithm, returning the optimal energy found by the most probable + measurement as a binary fraction. + + Attributes: + molecule (SecondQuantizedMolecule) : The molecular system. + qubit_mapping (str) : one of the supported qubit mapping identifiers. + unitary (Unitary) : one of the supported unitary evolutions. + backend_options (dict): parameters to build the underlying compute backend (simulator, etc). + simulate_options (dict): Options for fine-control of the simulator backend, including desired measurement results, etc. + penalty_terms (dict): parameters for penalty terms to append to target + qubit Hamiltonian (see penalty_terms for more details). + unitary_options (dict): parameters for the given ansatz (see given ansatz + file for details). + up_then_down (bool): change basis ordering putting all spin up orbitals + first, followed by all spin down. Default, False has alternating + spin up/down ordering. + qubit_hamiltonian (QubitOperator-like): Self-explanatory. + verbose (bool): Flag for QPE verbosity. + projective_circuit (Circuit): A terminal circuit that projects into the correct space, always added to + the end of the unitary circuit. Could be measurement gates for example + ref_state (array or Circuit): The reference configuration to use. Replaces HF state + size_qpe_register (int): The number of qubits to use for the qpe register + """ + + def __init__(self, opt_dict): + + default_backend_options = {"target": None, "n_shots": None, "noise_model": None} + copt_dict = opt_dict.copy() + + self.molecule: Optional[SecondQuantizedMolecule] = copt_dict.pop("molecule", None) + self.qubit_mapping: str = copt_dict.pop("qubit_mapping", "jw") + self.unitary: unitary.Unitary = copt_dict.pop("unitary", BuiltInUnitary.TrotterSuzuki) + self.backend_options: dict = copt_dict.pop("backend_options", default_backend_options) + self.penalty_terms: Optional[dict] = copt_dict.pop("penalty_terms", None) + self.simulate_options: dict = copt_dict.pop("simulate_options", dict()) + self.unitary_options: dict = copt_dict.pop("unitary_options", dict()) + self.up_then_down: bool = copt_dict.pop("up_then_down", False) + self.qubit_hamiltonian: QubitOperator = copt_dict.pop("qubit_hamiltonian", None) + self.verbose: bool = copt_dict.pop("verbose", False) + self.projective_circuit: Circuit = copt_dict.pop("projective_circuit", None) + self.ref_state: Optional[Union[list, Circuit]] = copt_dict.pop("ref_state", None) + self.n_qpe_qubits: int = copt_dict.pop("size_qpe_register", 1) + + if len(copt_dict) > 0: + raise KeyError(f"The following keywords are not supported in {self.__class__.__name__}: \n {copt_dict.keys()}") + + # Raise error/warnings if input is not as expected. Only a single input + # must be provided to avoid conflicts. + if not (bool(self.molecule) ^ bool(self.qubit_hamiltonian)): + raise ValueError(f"A molecule OR qubit Hamiltonian object must be provided when instantiating {self.__class__.__name__}.") + + if self.ref_state is not None: + if isinstance(self.ref_state, Circuit): + self.reference_circuit = self.ref_state + else: + self.reference_circuit = vector_to_circuit(get_mapped_vector(self.ref_state, self.qubit_mapping, self.up_then_down)) + else: + if bool(self.molecule): + self.reference_circuit = get_reference_circuit(self.molecule.n_active_sos, + self.molecule.n_active_electrons, + self.qubit_mapping, + self.up_then_down, + self.molecule.spin) + else: + self.reference_circuit = Circuit() + + default_backend_options.update(self.backend_options) + self.backend_options = default_backend_options + self.builtin_unitary = set(BuiltInUnitary) + + def build(self): + """Build the underlying objects required to run the QPE algorithm + afterwards. + """ + + if isinstance(self.unitary, Circuit): + self.unitary = unitary.CircuitUnitary(self.unitary, **self.unitary_options) + + # Building QPE with a molecule as input. + if self.molecule: + + # Compute qubit hamiltonian for the input molecular system + self.qubit_hamiltonian = fermion_to_qubit_mapping(fermion_operator=self.molecule.fermionic_hamiltonian, + mapping=self.qubit_mapping, + n_spinorbitals=self.molecule.n_active_sos, + n_electrons=self.molecule.n_active_electrons, + up_then_down=self.up_then_down, + spin=self.molecule.active_spin) + + if self.penalty_terms: + pen_ferm = agen.penalty_terms.combined_penalty(self.molecule.n_active_mos, self.penalty_terms) + pen_qubit = fermion_to_qubit_mapping(fermion_operator=pen_ferm, + mapping=self.qubit_mapping, + n_spinorbitals=self.molecule.n_active_sos, + n_electrons=self.molecule.n_active_electrons, + up_then_down=self.up_then_down, + spin=self.molecule.active_spin) + self.qubit_hamiltonian += pen_qubit + + if isinstance(self.unitary, BuiltInUnitary): + self.unitary = self.unitary.value(self.qubit_hamiltonian, **self.unitary_options) + elif not isinstance(self.unitary, unitary.Unitary): + raise TypeError(f"Invalid ansatz dataype. Expecting a custom Unitary (Unitary class).") + + # Quantum circuit simulation backend options + self.backend = get_backend(**self.backend_options) + + # Determine where to place QPE ancilla qubit indices + self.n_state, self.n_ancilla = self.unitary.qubit_indices() + qft_start = max(list(self.n_state)+list(self.n_ancilla)) + 1 + self.qpe_qubit_list = list(reversed(range(qft_start, qft_start+self.n_qpe_qubits))) + + # Build the circuit that implements QPE given the Unitary that implements the controlled unitary circuits. + self.circuit = get_qft_circuit(self.qpe_qubit_list) + for i, qubit in enumerate(self.qpe_qubit_list): + self.circuit += self.unitary.build_circuit(2**i, control=qubit) + self.circuit += get_qft_circuit(self.qpe_qubit_list, inverse=True) + + def simulate(self): + """Run the QPE circuit. Return the energy of the most probable bitstring + + Attributes: + bitstring (str): The most probable bitstring. + histogram (Histogram): The full Histogram of measurements on the QPE ancilla qubits representing energies. + qpe_freqs (dict): The dictionary of measurements on the QPE ancilla qubits. + freqs (dict): The full dictionary of measurements on all qubits. + """ + + if not (self.unitary and self.backend): + raise RuntimeError(f"No unitary or hardware backend built. Have you called {self.__class__.__name__}.build ?") + + self.freqs, _ = self.backend.simulate(self.reference_circuit+self.circuit) + self.histogram = Histogram(self.freqs) + self.histogram.remove_qubit_indices(*(self.n_state+self.n_ancilla)) + self.qpe_freqs = self.histogram.frequencies + self.bitstring = max(self.qpe_freqs.items(), key=lambda x: x[1])[0] + + return self.energy_estimation(self.bitstring) + + def get_resources(self): + """Estimate the resources required by QPE, with the current unitary. This + assumes "build" has been run, as it requires the circuit and the + qubit Hamiltonian. Return information that pertains to the user, for the + purpose of running an experiment on a classical simulator or a quantum + device. + """ + + resources = dict() + resources["qubit_hamiltonian_terms"] = len(self.qubit_hamiltonian.terms) + circuit = self.circuit if self.ref_state is None else self.reference_circuit + self.circuit + resources["circuit_width"] = circuit.width + resources["circuit_depth"] = circuit.depth() + resources["circuit_2qubit_gates"] = circuit.counts_n_qubit.get(2, 0) + return resources + + def energy_estimation(self, bitstring): + """Estimate energy using the calculated frequency dictionary. + + Args: + bitstring (str): The bitstring to evaluate the energy of in base 10. + + Returns: + float: Energy of the given bitstring + """ + + return sum([0.5**(i+1) for i, b in enumerate(bitstring) if b == "1"]) diff --git a/tangelo/algorithms/projective/tests/test_qpe.py b/tangelo/algorithms/projective/tests/test_qpe.py new file mode 100644 index 000000000..5925ecfba --- /dev/null +++ b/tangelo/algorithms/projective/tests/test_qpe.py @@ -0,0 +1,119 @@ +# Copyright 2023 Good Chemsitry Company. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +import unittest + +import numpy as np +from openfermion import get_sparse_operator + +from tangelo.algorithms.projective.qpe import QPESolver +from tangelo.toolboxes.ansatz_generator.ansatz_utils import trotterize +from tangelo.toolboxes.operators import QubitOperator +from tangelo.toolboxes.qubit_mappings.mapping_transform import fermion_to_qubit_mapping +from tangelo.toolboxes.qubit_mappings.statevector_mapping import get_reference_circuit +from tangelo.molecule_library import mol_H2_sto3g +from tangelo.linq.helpers.circuits.statevector import StateVector + + +class QPESolverTest(unittest.TestCase): + + def test_instantiation(self): + """Try instantiating QPESolver with basic input.""" + + options = {"molecule": mol_H2_sto3g, "qubit_mapping": "jw"} + QPESolver(options) + + def test_instantiation_incorrect_keyword(self): + """Instantiating with an incorrect keyword should return an error """ + + options = {"molecule": mol_H2_sto3g, "qubit_mapping": "jw", "dummy": True} + self.assertRaises(KeyError, QPESolver, options) + + def test_instantiation_missing_molecule(self): + """Instantiating with no molecule should return an error.""" + + options = {"qubit_mapping": "jw"} + self.assertRaises(ValueError, QPESolver, options) + + def test_simulate_h2(self): + """Run QPE on H2 molecule, with JW qubit mapping and exact simulator + """ + + qpe_options = {"molecule": mol_H2_sto3g, "qubit_mapping": "scbk", "up_then_down": True, "size_qpe_register": 8, + "backend_options": {"target": "qulacs"}, "unitary_options": {"time": 2*np.pi, "n_trotter_steps": 1, + "n_steps_method": "repeat", "trotter_order": 4}} + qpe_solver = QPESolver(qpe_options) + qpe_solver.build() + + energy = qpe_solver.simulate() + self.assertAlmostEqual(energy, 0.13671875, delta=1e-4) + + # Test that get_resources returns expected results + resources = qpe_solver.get_resources() + self.assertEqual(resources["qubit_hamiltonian_terms"], 5) + self.assertEqual(resources["circuit_width"], 10) + + def test_simulate_h2_circuit(self): + """Run QPE on H2 molecule, with JW qubit mapping and exact simulator providing only the Trotter circuit + """ + + ref_circ = get_reference_circuit(mol_H2_sto3g.n_active_sos, mol_H2_sto3g.n_active_electrons, "scbk", True, 0) + qu_op = fermion_to_qubit_mapping(mol_H2_sto3g.fermionic_hamiltonian, "scbk", mol_H2_sto3g.n_active_sos, + mol_H2_sto3g.n_active_electrons, True, 0) + unit_circ = trotterize(mol_H2_sto3g.fermionic_hamiltonian, 2*np.pi, 1, 4, True, + {"qubit_mapping": "scbk", "up_then_down": True, "n_spinorbitals": mol_H2_sto3g.n_active_sos, + "n_electrons": mol_H2_sto3g.n_active_electrons}) + + # Test supplying circuit and applying QPE controls to only gates marked as variational + qpe_options = {"qubit_hamiltonian": qu_op, "unitary": unit_circ, "size_qpe_register": 8, "ref_state": ref_circ, + "backend_options": {"target": "qulacs"}, "unitary_options": {"control_method": "variational"}} + qpe_solver = QPESolver(qpe_options) + qpe_solver.build() + + energy = qpe_solver.simulate() + + self.assertAlmostEqual(energy, -(-1.13727-qu_op.constant), delta=1e-3) + + # Test supplying circuit with QPE controls added to every gate. + qpe_options = {"qubit_hamiltonian": qu_op, "unitary": unit_circ, "size_qpe_register": 8, "ref_state": ref_circ, + "backend_options": {"target": "qulacs"}, "unitary_options": {"control_method": "all"}} + qpe_solver = QPESolver(qpe_options) + qpe_solver.build() + + energy = qpe_solver.simulate() + + self.assertAlmostEqual(energy, -(-1.13727-qu_op.constant), delta=1e-3) + + def test_qubit_hamiltonian_input(self): + """Test with qubit hamiltonian input.""" + + # Generate qubit operator with state 9 having eigenvalue 0.25 + qu_op = (QubitOperator("X0 X1", 0.125) + QubitOperator("Y1 Y2", 0.125) + QubitOperator("Z2 Z3", 0.125) + + QubitOperator("", 0.125)) + + ham_mat = get_sparse_operator(qu_op.to_openfermion()).toarray() + _, wavefunction = np.linalg.eigh(ham_mat) + + sv = StateVector(wavefunction[:, 9], order="lsq_first") + init_circ = sv.initializing_circuit() + + qpe = QPESolver({"qubit_hamiltonian": qu_op, "size_qpe_register": 4, "ref_state": init_circ, "backend_options": {"target": "cirq"}, + "unitary_options": {"time": -2*np.pi, "n_trotter_steps": 1, "n_steps_method": "repeat", "trotter_order": 4}}) + qpe.build() + energy = qpe.simulate() + self.assertAlmostEqual(energy, 0.25, delta=1.e-5) + + +if __name__ == "__main__": + unittest.main() diff --git a/tangelo/algorithms/variational/tests/test_vqe_solver.py b/tangelo/algorithms/variational/tests/test_vqe_solver.py index 7cee69fca..946f7f39e 100644 --- a/tangelo/algorithms/variational/tests/test_vqe_solver.py +++ b/tangelo/algorithms/variational/tests/test_vqe_solver.py @@ -655,6 +655,28 @@ def test_rotosolve_unsupported(self): with self.assertRaises(ValueError): VQESolver(options).build() + def test_save_energies(self): + """Performing a deterministic number of optimization steps (calls to + energy_estimation). The energies attributes should have n elements, + where n is the number of optimization steps. + """ + + vqe_options = {"molecule": mol_H2_sto3g, + "ansatz": Circuit([Gate("X", 0), Gate("X", 1)], n_qubits=4), + "qubit_mapping": "JW", + "up_then_down": False, + "save_energies": True, + "verbose": False} + vqe_solver = VQESolver(vqe_options) + vqe_solver.build() + + n_steps = 3 + # Deterministic number of calls to energy_estimation. + for _ in range(n_steps): + vqe_solver.energy_estimation(var_params=[]) + + self.assertEqual(len(vqe_solver.energies), n_steps) + if __name__ == "__main__": unittest.main() diff --git a/tangelo/algorithms/variational/vqe_solver.py b/tangelo/algorithms/variational/vqe_solver.py index 7df4ab747..c39af0b84 100644 --- a/tangelo/algorithms/variational/vqe_solver.py +++ b/tangelo/algorithms/variational/vqe_solver.py @@ -16,6 +16,7 @@ electronic structure calculations. """ +from contextlib import nullcontext import warnings import itertools from typing import Optional, Union, List @@ -91,6 +92,7 @@ class VQESolver: ref_state (array or Circuit): The reference configuration to use. Replaces HF state QMF, QCC, ILC require ref_state to be an array. UCC1, UCC3, VSQS can not use a different ref_state than HF by construction. + save_energies (bool): Flag for saving energy estimation values. """ def __init__(self, opt_dict): @@ -114,6 +116,7 @@ def __init__(self, opt_dict): self.verbose: bool = copt_dict.pop("verbose", False) self.projective_circuit: Circuit = copt_dict.pop("projective_circuit", None) self.ref_state: Optional[Union[list, Circuit]] = copt_dict.pop("ref_state", None) + self.save_energies: bool = copt_dict.pop("save_energies", False) if len(copt_dict) > 0: raise KeyError(f"The following keywords are not supported in {self.__class__.__name__}: \n {copt_dict.keys()}") @@ -165,6 +168,8 @@ def __init__(self, opt_dict): self.optimal_var_params = None self.builtin_ansatze = set(BuiltInAnsatze) + self.energies = list() + def build(self): """Build the underlying objects required to run the VQE algorithm afterwards. @@ -311,6 +316,9 @@ def energy_estimation(self, var_params): if self.verbose: print(f"\tEnergy = {energy:.7f} ") + if self.save_energies: + self.energies += [energy] + return energy def operator_expectation(self, operator, var_params=None, n_active_mos=None, n_active_electrons=None, n_active_sos=None, spin=None, ref_state=Circuit()): @@ -668,7 +676,7 @@ def _default_optimizer(self, func, var_params): from scipy.optimize import minimize - with HiddenPrints(): + with HiddenPrints() if not self.verbose else nullcontext(): result = minimize(func, var_params, method="SLSQP", options={"disp": True, "maxiter": 2000, "eps": 1e-5, "ftol": 1e-5}) diff --git a/tangelo/linq/circuit.py b/tangelo/linq/circuit.py index ef2e7704b..4267f1aa5 100644 --- a/tangelo/linq/circuit.py +++ b/tangelo/linq/circuit.py @@ -74,14 +74,15 @@ def __add__(self, other): """Concatenate the list of instructions of two circuit objects into a single one. """ - return Circuit(self._gates + other._gates, n_qubits=max(self.width, other.width)) + n_qubits = max(self.width, other.width) if self._qubits_simulated or other._qubits_simulated else None + return Circuit(self._gates + other._gates, n_qubits=n_qubits) def __mul__(self, n_repeat): """Return a circuit consisting of n_repeat repetitions of the input circuit. """ if not isinstance(n_repeat, (int, np.integer)) or n_repeat <= 0: raise ValueError("Multiplication (repetition) operator with Circuit class only works for integers > 0") - return Circuit(self._gates * n_repeat, n_qubits=self.width) + return Circuit(self._gates * n_repeat, n_qubits=self._qubits_simulated) def __rmul__(self, n_repeat): """Return a circuit consisting of n_repeat repetitions of the input circuit (circuit as right-hand side) @@ -333,7 +334,7 @@ def inverse(self): Circuit: the inverted circuit """ gates = [gate.inverse() for gate in reversed(self._gates)] - return Circuit(gates, n_qubits=self.width) + return Circuit(gates, n_qubits=self._qubits_simulated) def serialize(self): if not isinstance(self.name, str): diff --git a/tangelo/linq/gate.py b/tangelo/linq/gate.py index c6842c20a..9c784afef 100644 --- a/tangelo/linq/gate.py +++ b/tangelo/linq/gate.py @@ -82,6 +82,11 @@ def check_qubit_indices(qubit_list, label): check_qubit_indices(target, "target") + if not isinstance(name, str): + raise TypeError(f"The name of the gate must be a string but received {type(name)}") + else: + name = name.upper() + if control is not None: if name[0] != "C": raise ValueError(f"Gate {name} was given control={control} but does not support controls. Try C{name}") diff --git a/tangelo/linq/helpers/circuits/statevector.py b/tangelo/linq/helpers/circuits/statevector.py index 9f228934e..17459f983 100644 --- a/tangelo/linq/helpers/circuits/statevector.py +++ b/tangelo/linq/helpers/circuits/statevector.py @@ -41,7 +41,7 @@ def __init__(self, coefficients, order="msq_first"): self.coeffs = coefficients self.order = order - def initializing_circuit(self, return_phase=False): + def initializing_circuit(self, return_phase=False, set_n_qubits=False): """Calculate a circuit that implements the initialization of a given statevector from the zero state Implements a recursive initialization algorithm, including optimizations, from "Synthesis of Quantum Logic Circuits" Shende, Bullock, Markov @@ -50,11 +50,12 @@ def initializing_circuit(self, return_phase=False): double cnots. Args: - return_phase (bool): Return the global phase that is not captured by the circuit + return_phase (bool): Return the global phase that is not captured by the circuit Default False + set_n_qubits (bool): Set n_qubits in Circuit to qubits needed for the length of the coefficients array. Returns: Circuit: The circuit that generates the statevector defined in coeffs - float: If return_phase=True, the global phase angle not captured by the Circuit + float: Optional, If return_phase=True, the global phase angle not captured by the Circuit """ # call to generate the circuit that takes the desired vector to zero disentangling_circuit, global_phase = self.uncomputing_circuit(return_phase=True) @@ -62,16 +63,19 @@ def initializing_circuit(self, return_phase=False): # invert the circuit to create the desired vector from zero (assuming # the qubits are in the zero state) state_prep_circuit = disentangling_circuit.inverse() + if not set_n_qubits: + state_prep_circuit._qubits_simulated = None global_phase = -global_phase return_value = (state_prep_circuit, global_phase) if return_phase else state_prep_circuit return return_value - def uncomputing_circuit(self, return_phase=False): + def uncomputing_circuit(self, return_phase=False, set_n_qubits=False): """Generate a circuit that takes the desired state to the zero state. Args: return_phase (bool): Flag to return global_phase + set_n_qubits (bool): Set n_qubits in Circuit to qubits needed for the length of the coefficients array. Returns: Circuit: circuit to take self.coeffs vector to :math:`|{00\\ldots0}\\rangle` @@ -110,6 +114,9 @@ def uncomputing_circuit(self, return_phase=False): if self.order == "lsq_first": circuit.reindex_qubits(list(reversed(range(0, self.n_qubits)))) + if not set_n_qubits: + circuit._qubits_simulated = None + return_value = (circuit, global_phase) if return_phase else circuit return return_value diff --git a/tangelo/linq/qpu_connection/ibm_connection.py b/tangelo/linq/qpu_connection/ibm_connection.py index e83461002..dc894590d 100644 --- a/tangelo/linq/qpu_connection/ibm_connection.py +++ b/tangelo/linq/qpu_connection/ibm_connection.py @@ -68,6 +68,7 @@ def job_submit(self, program, backend_name, n_shots, circuits, operators=None, r runtime_options = dict() options = Options(optimization_level=runtime_options.get('optimization_level', 1), resilience_level=runtime_options.get('resilience_level', 0)) + options.execution.shots = n_shots # Translate circuits in qiskit format, add final measurements if not isinstance(circuits, list): @@ -87,10 +88,11 @@ def job_submit(self, program, backend_name, n_shots, circuits, operators=None, r # Execute qiskit-runtime program, retrieve job ID if program == 'sampler': - job = self._submit_sampler(qiskit_c, n_shots, session, options) + sampler = Sampler(session=session, options=options) + job = sampler.run(circuits=qiskit_cs) elif program == 'estimator': estimator = Estimator(session=session, options=options) - job = estimator.run(circuits=qiskit_cs, observables=qiskit_ops, shots=n_shots) + job = estimator.run(circuits=qiskit_cs, observables=qiskit_ops) else: raise NotImplementedError("Only Sampler and Estimator programs currently available.") @@ -121,25 +123,29 @@ def job_results(self, job_id): # Retrieve job object, check job has not been cancelled, retrieve results if not job = self.jobs[job_id] - result = job.result() if job.status() == JobStatus.CANCELLED: print(f"Job {job_id} was cancelled and no results can be retrieved.") return None + result = job.result() self.jobs_results[job_id] = job._results # Sampler: return histogram for user in standard Tangelo format if isinstance(result, SamplerResult): - hist = result.quasi_dists[0] + histograms = [] + for j in range(len(result.quasi_dists)): - freqs = dict() - for i, freq in hist.items(): - bs = bin(i).split('b')[-1] - n_qubits = job.inputs['circuits'].num_qubits - state_binstr = "0" * (n_qubits - len(bs)) + bs - freqs[state_binstr[::-1]] = freq - return freqs + hist = result.quasi_dists[j] + n_qubits = job.inputs['circuits'][j].num_qubits + + freqs = dict() + for i, freq in hist.items(): + bs = bin(i).split('b')[-1] + state_binstr = "0" * (n_qubits - len(bs)) + bs + freqs[state_binstr[::-1]] = freq + histograms.append(freqs) + return histograms # Estimator: return the array of expectation values elif isinstance(result, EstimatorResult): @@ -166,30 +172,3 @@ def job_cancel(self, job_id): print(f"Job {job_id} :: cancellation {message}.") return is_cancelled - - def _submit_sampler(self, qiskit_c, n_shots, session, options): - """ Submit job using Sampler primitive, return job ID. - - Args: - qiskit_c (Qiskit.QuantumCircuit): Circuit in Qiskit format - n_shots (int): Number of shots - session (qiskit_ibm_runtime.Session): Qiskit runtime Session object - options (qiskit_ibm_runtime.Options): Qiskit runtime Options object - - Returns: - str: string representing the job id - """ - - # Set up program inputs - run_options = {"shots": n_shots} - resilience_settings = {"level": options.resilience_level} - - program_inputs = {"circuits": qiskit_c, "circuit_indices": [0], - "run_options": run_options, - "resilience_settings": resilience_settings} - - # Set backend - more_options = {"backend_name": session.backend()} - - job = self.service.run(program_id="sampler", options=more_options, inputs=program_inputs) - return job diff --git a/tangelo/linq/target/backend.py b/tangelo/linq/target/backend.py index 6082ea81d..3ea70864c 100644 --- a/tangelo/linq/target/backend.py +++ b/tangelo/linq/target/backend.py @@ -337,7 +337,7 @@ def get_expectation_value(self, qubit_operator, state_prep_circuit, initial_stat # If the underlying operator is hermitian, expectation value is real and can be computed right away if are_coefficients_real: - if self._noise_model or not self.statevector_available \ + if self._noise_model or not self.statevector_available or self.n_shots is not None \ or (state_prep_circuit.is_mixed_state and self.n_shots is not None) or state_prep_circuit.size == 0: return self._get_expectation_value_from_frequencies(qubit_operator, state_prep_circuit, diff --git a/tangelo/linq/tests/test_gates.py b/tangelo/linq/tests/test_gates.py index d1ed44013..6237b2a17 100644 --- a/tangelo/linq/tests/test_gates.py +++ b/tangelo/linq/tests/test_gates.py @@ -24,6 +24,10 @@ class TestGates(unittest.TestCase): A test class to check that the circuit class is working properly, and processing the information of the gate objects it holds as expected. """ + def test_name(self): + """ Test that name is a string and that it converts it to uppercase when initializing""" + self.assertRaises(TypeError, Gate, 1, 1) + self.assertEqual(Gate("H", 1), Gate("h", 1)) def test_some_gates(self): """ Test that some basic gates can be invoked with a few different parameters, and that this information diff --git a/tangelo/linq/tests/test_ibm_connection.py b/tangelo/linq/tests/test_ibm_connection.py index bb678500b..fb911fcb0 100644 --- a/tangelo/linq/tests/test_ibm_connection.py +++ b/tangelo/linq/tests/test_ibm_connection.py @@ -17,14 +17,16 @@ # Circuit and qubit operator for test circ = Circuit([Gate("H", 0), Gate("X", 1)]) circ2 = Circuit([Gate("RX", 0, parameter=2.), Gate("RY", 1, parameter=-1.)]) +circ3 = circ + Circuit([Gate("X", 1)]) op = 1.0 * QubitOperator('Y0') - 2.0 * QubitOperator('Z0 X1') # Reference values ref_sampler = {'01': 0.5, '11': 0.5} +ref_sampler2 = {'00': 0.5, '10': 0.5} sim = get_backend() ref_estimator = sim.get_expectation_value(op, circ2) -os.environ['IBM_TOKEN'] = 'INSERT VALID TOKEN HERE, FOR TESTS. REMOVE AFTERWARDS' +os.environ['IBM_TOKEN'] = 'INSERT YOUR TOKEN HERE' @unittest.skip("We do not want to store login information for automated testing. Manual testing only.") @@ -51,13 +53,29 @@ def test_submit_job_sampler(self): connection = IBMConnection() options = {'resilience_level': 1} - job_id = connection.job_submit('sampler', 'ibmq_qasm_simulator', 10**5, circ, runtime_options=options) + job_id = connection.job_submit('sampler', 'ibmq_qasm_simulator', 10**5, [circ], runtime_options=options) print(connection.job_status(job_id)) job_results = connection.job_results(job_id) print(connection.job_status(job_id)) - assert_freq_dict_almost_equal(job_results, ref_sampler, 1e-2) + assert_freq_dict_almost_equal(job_results[0], ref_sampler, 1e-2) + + def test_submit_job_sampler_list(self): + """ Submit a sampler job to a valid backend, query status and retrieve results. + Provide a list of several circuits as input. """ + + connection = IBMConnection() + + options = {'resilience_level': 1} + job_id = connection.job_submit('sampler', 'ibmq_qasm_simulator', 10**5, [circ, circ3], runtime_options=options) + print(connection.job_status(job_id)) + + job_results = connection.job_results(job_id) + print(connection.job_status(job_id)) + + assert_freq_dict_almost_equal(job_results[0], ref_sampler, 1e-2) + assert_freq_dict_almost_equal(job_results[1], ref_sampler2, 1e-2) def test_submit_job_estimator(self): """ Submit an estimator job to a valid backend, query status and retrieve results """ @@ -69,10 +87,11 @@ def test_submit_job_estimator(self): print(conn.job_status(job_id)) job_results = conn.job_results(job_id) - self.assertAlmostEqual(job_results[0], ref_estimator, delta=1e-2) + self.assertAlmostEqual(job_results[0], ref_estimator, delta=2e-2) def test_submit_job_estimator_list(self): - """ Submit an estimator job to a valid backend, query status and retrieve results """ + """ Submit an estimator job to a valid backend, query status and retrieve results. + Provide list of several circuits and operators as input. """ conn = IBMConnection() @@ -80,7 +99,8 @@ def test_submit_job_estimator_list(self): print(conn.job_status(job_id)) job_results = conn.job_results(job_id) - np.testing.assert_almost_equal(np.array(job_results), np.array([ref_estimator]*2), decimal=2) + self.assertAlmostEqual(job_results[0], ref_estimator, delta=2e-2) + self.assertAlmostEqual(job_results[1], ref_estimator, delta=2e-2) def test_cancel_job(self): """ Submit a job to a valid backend, attempt to cancel """ diff --git a/tangelo/linq/tests/test_simulator.py b/tangelo/linq/tests/test_simulator.py index 1de64abcf..c533b224f 100644 --- a/tangelo/linq/tests/test_simulator.py +++ b/tangelo/linq/tests/test_simulator.py @@ -368,6 +368,46 @@ def test_get_exp_value_from_statevector_h2(self): if test_fail: assert False + def test_get_exp_value_h2_with_n_shots(self): + """ Get expectation value of large circuits and qubit Hamiltonians corresponding to molecules. + Molecule: H2 sto-3g = [("H", (0., 0., 0.)), ("H", (0., 0., 0.741377))] with increasing shots + reduces standard error as expected. + """ + qubit_operator = load_operator("mol_H2_qubitham.data", data_directory=path_data, plain_text=True) + + with open(f"{path_data}/H2_UCCSD.qasm", "r") as circ_handle: + openqasm_circ = circ_handle.read() + + abs_circ = translate_c(openqasm_circ, "tangelo", source="openqasm") + expected = -1.1372704 + test_fail = False + sim = get_backend() + var_exact = 0.0157403 + + shot_counts = [10**2, 10**4] + + for n_shots in shot_counts: + exact_std = np.sqrt(var_exact/n_shots) + for b in installed_sv_simulator: + sim = get_backend(target=b, n_shots=n_shots) + samples = [] + tstart = time.time() + for _ in range(20): + energy = sim.get_expectation_value(qubit_operator, abs_circ) + samples += [energy] + tstop = time.time() + std = np.std(samples, ddof=1) + + print(f"H2 get exp value with {b:10s} with n_shots={n_shots} returned std {std:.7f} \t Elapsed: {tstop - tstart:.3f} s.") + + try: + self.assertFalse(np.allclose(samples, [expected]*20, atol=1.e-6)) + self.assertAlmostEqual(std, exact_std, delta=exact_std*0.8) + except AssertionError: + test_fail = True + print(f"{self._testMethodName} : Assertion failed {b} (result = {std:.7f}, expected = {exact_std})") + assert not test_fail + def test_get_exp_value_from_initial_statevector_h2(self): """ Get expectation value of large circuits and qubit Hamiltonians corresponding to molecules. Molecule: H2 sto-3g = [("H", (0., 0., 0.)), ("H", (0., 0., 0.741377))] diff --git a/tangelo/problem_decomposition/incremental/mifno_helper.py b/tangelo/problem_decomposition/incremental/mifno_helper.py index 5c245d635..db0e72c36 100644 --- a/tangelo/problem_decomposition/incremental/mifno_helper.py +++ b/tangelo/problem_decomposition/incremental/mifno_helper.py @@ -50,7 +50,6 @@ class MIFNOHelper(): refering to the sampled active space (e.g. '(1,)' or '(0, 2)') They contain information about the correction term, epsilon, list of truncated orbitals and more. - verbose (bool): To print or not to print warnings. Properties: to_dataframe (pandas.DataFrame): Converted frag_info dict into a pandas @@ -60,8 +59,7 @@ class MIFNOHelper(): layer (keys = truncation number). """ - def __init__(self, mi_json_file=None, fno_json_folder=None, mi_dict=None, - fno_dicts=None, verbose=False): + def __init__(self, mifno_log_file=None, mifno_full_result=None): """Initialization method to process the classical results. A json path or a python dictionary can be passed to the method for the MI or each FNO fragment results. Passing both a path and a dictionary @@ -70,61 +68,30 @@ def __init__(self, mi_json_file=None, fno_json_folder=None, mi_dict=None, mentionning the missing pieces. Args: - mi_json_file (string): Path to a json file containing the MI results - from QEMIST Cloud. - fno_json_folder (string): Path to a folder containing the FNO - fragment (json files) results from QEMIST-Cloud. - mi_dict (dict): MI results (QEMIST Cloud output). - fno_dicts (list of dicts): FNO fragment results (QEMIST Cloud - output). - verbose (bool): Verbosity. + mifno_log_file (string): Path to a json file containing the MIFNO + results from QEMIST Cloud. + mifno_full_result (dict): MIFNO results (QEMIST Cloud output). """ - # Raise error/warnings if input is not as expected. Only a single input - # must be provided to avoid conflicts. - if not (bool(mi_json_file) ^ bool(mi_dict)): - raise ValueError(f"A json file path OR a dictionary object for MI \ - results must be provided when instantiating \ - {self.__class__.__name__}.") - - if not (bool(fno_json_folder) ^ bool(fno_dicts)): - raise ValueError(f"A json folder path OR a dictionary object for \ - FNO fragment results must be provided when \ + # Raise error if input is not as expected. Only a single input must be + # provided to avoid conflicts. + if not (bool(mifno_log_file) ^ bool(mifno_full_result)): + raise ValueError(f"A file path to the log file OR the full result \ + dictionary object for MIFNO must be provided when \ instantiating {self.__class__.__name__}.") - self.verbose = verbose - - if mi_json_file: - assert os.path.isfile(mi_json_file), f"The file {mi_json_file} does not exist." + if mifno_log_file: + assert os.path.isfile(mifno_log_file), f"The file {mifno_log_file} does not exist." - with open(mi_json_file, "r") as f: - mi_dict = json.loads(f.read()) + with open(mifno_log_file, "r") as f: + mifno_full_result = json.loads(f.read()) - mi_dict["subproblem_data"] = {int(k): v for k, v in mi_dict["subproblem_data"].items()} + mifno_full_result["subproblem_data"] = {int(k): v for k, v in mifno_full_result["subproblem_data"].items()} # Incremental (problem decomposition) quantities. - self.e_tot = mi_dict["energy_total"] - self.e_corr = mi_dict["energy_correlation"] - self.e_mf = mi_dict["mean_field_energy"] - - # Select only the MI relevant keys. - self.frag_info = dict() - for n_body, fragments_per_truncation in mi_dict["subproblem_data"].items(): - self.frag_info[n_body] = dict() - for frag_id, frag_result in fragments_per_truncation.items(): - if frag_result.get("problem_handle", None) is not None: - self.frag_info[n_body][frag_id] = {k: frag_result.get(k, None) for k in {"epsilon", "problem_handle"}} - - # Read fragment results stored in json files in a specified folder. - if fno_json_folder: - absolute_path = os.path.abspath(fno_json_folder) - - fno_dicts = list() - for file in os.listdir(absolute_path): - if file.endswith(".json"): - with open(os.path.join(absolute_path, file), "r") as f: - frag_results = json.loads(f.read()) - fno_dicts.append(frag_results) + self.e_tot = mifno_full_result["energy_total"] + self.e_corr = mifno_full_result["energy_correlation"] + self.e_mf = self.e_tot - self.e_corr fragment_relevant_info = { "energy_total", @@ -132,39 +99,34 @@ def __init__(self, mi_json_file=None, fno_json_folder=None, mi_dict=None, "correction", "frozen_orbitals_truncated", "complete_orbital_space", - "mo_coefficients" + "mo_coefficients", + "epsilon", + "problem_handle" } - # Clean FNO fragment results. - for frag_id in self.fragment_ids: - n_body = len(eval(frag_id)) - - # Default value if fragment information is not detected. - frag_results = dict() - - for fno_frag in fno_dicts: - # Fragments are identified by the active occupied orbital space, - # or their unique problem_handle. - if str(tuple(fno_frag["active_occupied_orbital_space"])) == frag_id: + # Select only the relevant information in the full result. + self.frag_info = dict() + for n_body, fragments_per_truncation in mifno_full_result["subproblem_data"].items(): + self.frag_info[n_body] = dict() + for frag_id, frag_result in fragments_per_truncation.items(): + if frag_result.get("problem_handle", None) is not None: + self.frag_info[n_body][frag_id] = {k: frag_result.get(k, None) for k in fragment_relevant_info} # If the mean-field energy for the fragment is not the same, # the coordinates, spin, basis or charge of the problem # might be different. - assert round(self.e_mf, 6) == round(fno_frag["mean_field_energy"], 6), \ + e_mf_frag = frag_result["energy_total"] - frag_result["energy_correlation"] + assert round(self.e_mf, 6) == round(e_mf_frag, 6), \ f"The mean-field energy for fragment {frag_id} is " \ "different than the one detected in the MI results." # The mo_coefficients data are essential to recompute # fermionic operators. - assert "mo_coefficients" in fno_frag, "MO coefficients "\ + assert "mo_coefficients" in frag_result, "MO coefficients "\ f"not found in the {frag_id} results. Verify that " \ "the `export_fragment_data` flag is set to True for " \ "the MI-FNO calculation in QEMIST Cloud." - frag_results = fno_frag - - self.frag_info[n_body][frag_id].update({k: frag_results.get(k, None) for k in fragment_relevant_info}) - def __repr__(self): """Format the object to print the energies and the fragment information as a pandas.DataFrame. @@ -233,16 +195,11 @@ def retrieve_mo_coeff(self, destination_folder=os.getcwd()): for n_body_fragments in self.frag_info.values(): for frag_id, frag in n_body_fragments.items(): if frag.get("mo_coefficients", None): - try: - file_path = os.path.join(absolute_path, frag["mo_coefficients"]["key"] + ".hdf5") - url_key = "s3_url" - except KeyError: - file_path = os.path.join(absolute_path, frag["mo_coefficients"]["file_name"]) - url_key = "url" + file_path = os.path.join(absolute_path, str(frag["problem_handle"]) + ".h5") if not os.path.exists(file_path): print(f"Downloading and writing MO coefficients file to {file_path} ({i_file} / {n_files})") - response = requests.get(frag["mo_coefficients"][url_key]) + response = requests.get(frag["mo_coefficients"]["url"]) with open(file_path, "wb") as file: file.write(response.content) @@ -295,7 +252,7 @@ def compute_fermionoperator(self, molecule, frag_id): return new_molecule._get_fermionic_hamiltonian(mo_coeff) - def mi_summation(self, user_provided_energies=None, force_negative_epsilon=False): + def mi_summation(self, user_provided_energies=None): r"""Recompute the total energy for the method of increments (MI). Each increment corresponds to "new" correlation energy from the n-body problem. This method makes computing the total energy with new @@ -312,7 +269,6 @@ def mi_summation(self, user_provided_energies=None, force_negative_epsilon=False user_provided_energies (dict): New energy values provided by the user, used instead of the corresponding pre-computed ones. E.g. {"(0, )": -1.234} or {"(1, )": -1.234, "(0, 1)": -5.678}. - force_negative_epsilon (bool): Force positive epsilons to 0. Returns: float: Method of increment total energy. @@ -353,17 +309,6 @@ def mi_summation(self, user_provided_energies=None, force_negative_epsilon=False for frag_increment in itertools.combinations(eval(frag_id), n_increment): epsilons[frag_id] -= epsilons[str(frag_increment)] - # Check if epsilon > 0, i.e. positive correlation energy increment. - for frag_id, eps in epsilons.items(): - if eps > 0.: - if self.verbose: - warnings.warn(f"Epsilon for frag_id {frag_id} is positive " - f"({eps}). 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These have different orderings. # qiskit is not currently supported because does not have multi controlled general gates. @@ -39,7 +39,7 @@ class LCUTest(unittest.TestCase): def test_get_truncated_taylor_series(self): - """Test time-evolution of truncated Taylor series for different orders and times""" + """Test time-evolution of truncated Taylor series for different orders and times along with qubit indices function""" qu_op = fermion_to_qubit_mapping(mol_H2_sto3g.fermionic_hamiltonian, "scbk", mol_H2_sto3g.n_active_sos, mol_H2_sto3g.n_active_electrons, True, 0) @@ -65,6 +65,9 @@ def test_get_truncated_taylor_series(self): v = v.reshape([4, len_ancilla])[:, 0] if statevector_order == "lsq_first" else v.reshape([len_ancilla, 4])[0, :] self.assertAlmostEqual(1, np.abs(v.conj().dot(exact)), delta=3.e-1**k) + # Test that the qubits in the circuit are equal to the qubit indices returned from get_truncated_taylor_series_qubits + self.assertEqual(taylor_circuit._qubit_indices, set(get_truncated_taylor_series_qubits(qu_op, k))) + # Raise ValueError if Taylor series order is less than 1 or greater than 4 # or imaginary coefficients in qubit operator self.assertRaises(ValueError, get_truncated_taylor_series, qu_op, 0, time) diff --git a/tangelo/toolboxes/molecular_computation/integral_solver_pyscf.py b/tangelo/toolboxes/molecular_computation/integral_solver_pyscf.py index 56cbbf136..3d0ce0f1a 100644 --- a/tangelo/toolboxes/molecular_computation/integral_solver_pyscf.py +++ b/tangelo/toolboxes/molecular_computation/integral_solver_pyscf.py @@ -47,7 +47,7 @@ def mol_to_pyscf(mol, basis="CRENBL", symmetry=False, ecp=None): class IntegralSolverPySCF(IntegralSolver): """Electronic Structure integration for pyscf""" - def __init__(self, chkfile=None): + def __init__(self, chkfile=None, use_newton=False): """Initialize the integral solver class for pyscf. A chkfile path can be provided. @@ -62,6 +62,7 @@ def __init__(self, chkfile=None): Args: chkfile (string): Path of the chkfile. + use_newton (bool): Use RHF.newton() for scf iterations """ from pyscf import gto, lib, scf, symm, ao2mo @@ -71,6 +72,7 @@ def __init__(self, chkfile=None): self.symm = symm self.ao2mo = ao2mo self.chkfile = chkfile + self.newton = use_newton def set_physical_data(self, mol): """Set molecular data that is independant of basis set in mol @@ -125,7 +127,10 @@ def compute_mean_field(self, sqmol): molecule = mol_to_pyscf(sqmol, sqmol.basis, sqmol.symmetry, sqmol.ecp) - sqmol.mean_field = self.scf.RHF(molecule) if not sqmol.uhf else self.scf.UHF(molecule) + if self.newton: + sqmol.mean_field = self.scf.RHF(molecule).newton() if not sqmol.uhf else self.scf.UHF(molecule) + else: + sqmol.mean_field = self.scf.RHF(molecule) if not sqmol.uhf else self.scf.UHF(molecule) sqmol.mean_field.verbose = 0 chkfile_found = False diff --git a/tangelo/toolboxes/molecular_computation/tests/test_molecule.py b/tangelo/toolboxes/molecular_computation/tests/test_molecule.py index 5fb7caf6d..be28ff65b 100644 --- a/tangelo/toolboxes/molecular_computation/tests/test_molecule.py +++ b/tangelo/toolboxes/molecular_computation/tests/test_molecule.py @@ -22,6 +22,7 @@ from tangelo.molecule_library import mol_H2_sto3g, xyz_H2O from tangelo.toolboxes.molecular_computation.molecule import atom_string_to_list from tangelo.toolboxes.molecular_computation.integral_solver import IntegralSolver +from tangelo.toolboxes.molecular_computation.integral_solver_pyscf import IntegralSolverPySCF # For openfermion.load_operator function. pwd_this_test = os.path.dirname(os.path.abspath(__file__)) @@ -128,12 +129,12 @@ def test_symmetry_label(self): def test_ecp(self): """Verify that the number of electrons is reduced when ecp is called.""" - molecule = SecondQuantizedMolecule(xyz="Yb", q=0, spin=0, basis="crenbl", ecp="crenbl") + molecule = SecondQuantizedMolecule(xyz="Yb", q=0, spin=0, solver=IntegralSolverPySCF(use_newton=True), basis="crenbl", ecp="crenbl") # "Yb" has 70 electrons but the ecp reduces this to 16 assert(molecule.n_active_electrons == 16) assert(molecule.n_active_mos == 96) - molecule = SecondQuantizedMolecule(xyz="Cu", q=0, spin=1, basis="cc-pvdz", ecp="crenbl", + molecule = SecondQuantizedMolecule(xyz="Cu", q=0, spin=1, solver=IntegralSolverPySCF(use_newton=True), basis="cc-pvdz", ecp="crenbl", frozen_orbitals=list(range(8))) # "Cu" has 29 electrons but the ecp reduces this to 19. The active electrons are 19 - 8 * 2 = 3 assert(molecule.n_active_electrons == 3) diff --git a/tangelo/toolboxes/qubit_mappings/combinatorial.py b/tangelo/toolboxes/qubit_mappings/combinatorial.py index 78c35cabf..7edd85452 100644 --- a/tangelo/toolboxes/qubit_mappings/combinatorial.py +++ b/tangelo/toolboxes/qubit_mappings/combinatorial.py @@ -68,7 +68,8 @@ def combinatorial(ferm_op, n_modes, n_electrons): # Get the number of qubits n. n_choose_alpha = comb(n_modes, n_alpha, exact=True) - n = ceil(np.log2(n_choose_alpha * comb(n_modes, n_beta, exact=True))) + n_choose_beta = comb(n_modes, n_beta, exact=True) + n = ceil(np.log2(n_choose_alpha * n_choose_beta)) # Construct the basis set where each configuration is mapped to a unique integer. basis_set_alpha = basis(n_modes, n_alpha) @@ -78,7 +79,7 @@ def combinatorial(ferm_op, n_modes, n_electrons): for sigma_beta, int_beta in basis_set_beta.items(): # Alternate ordering (like FermionOperator in openfermion). sigma = tuple(sorted([2*sa for sa in sigma_alpha] + [2*sb+1 for sb in sigma_beta])) - unique_int = (int_alpha * n_choose_alpha) + int_beta + unique_int = (int_alpha * n_choose_beta) + int_beta basis_set[sigma] = unique_int qu_op = QubitOperator() diff --git a/tangelo/toolboxes/unitary_generator/__init__.py b/tangelo/toolboxes/unitary_generator/__init__.py new file mode 100644 index 000000000..b84e5a04d --- /dev/null +++ b/tangelo/toolboxes/unitary_generator/__init__.py @@ -0,0 +1,17 @@ +# Copyright 2023 Good Chemistry Company. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +from .unitary import Unitary +from .trotter_suzuki import TrotterSuzukiUnitary +from .unitary_circuit import CircuitUnitary diff --git a/tangelo/toolboxes/unitary_generator/tests/__init__.py b/tangelo/toolboxes/unitary_generator/tests/__init__.py new file mode 100644 index 000000000..8c1a20422 --- /dev/null +++ b/tangelo/toolboxes/unitary_generator/tests/__init__.py @@ -0,0 +1,13 @@ +# Copyright 2023 Good Chemistry Company. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. diff --git a/tangelo/toolboxes/unitary_generator/tests/test_unitaries.py b/tangelo/toolboxes/unitary_generator/tests/test_unitaries.py new file mode 100644 index 000000000..aa185854b --- /dev/null +++ b/tangelo/toolboxes/unitary_generator/tests/test_unitaries.py @@ -0,0 +1,75 @@ +# Copyright 2023 Good Chemistry Company. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +import unittest +import numpy as np + +from tangelo.linq import Gate, Circuit +from tangelo.toolboxes.unitary_generator import TrotterSuzukiUnitary, CircuitUnitary +from tangelo.toolboxes.operators import QubitOperator + + +# UCC1 hard coding circuit. Simple example not relying on import Ansatz. +circuit = Circuit([Gate("CNOT", 1, 0), Gate("RZ", 1, parameter=0.1, is_variational=True), Gate("CNOT", 1, 0)]) +qu_op = QubitOperator("Z0 Z1") + + +class UnitariesTest(unittest.TestCase): + + def test_init_circuit_unitary(self): + """Test initialization of the CircuitUnitary class.""" + CircuitUnitary(circuit) + + with self.assertRaises(ValueError): + CircuitUnitary(circuit, "not_valid") + + def test_build_circuit_circuit_unitary(self): + """Test building controlled circuit for CircuitUnitary.""" + + circuit_unitary = CircuitUnitary(circuit) + ccircuit = circuit_unitary.build_circuit(1, 2, "all") + self.assertEqual(ccircuit, Circuit([Gate("CNOT", 1, [0, 2]), Gate("CRZ", 1, 2, parameter=0.1, is_variational=True), + Gate("CNOT", 1, [0, 2])])) + + ccircuit = circuit_unitary.build_circuit(1, 2, "variational") + self.assertEqual(ccircuit, Circuit([Gate("CNOT", 1, 0), Gate("CRZ", 1, 2, parameter=0.1, is_variational=True), Gate("CNOT", 1, 0)])) + + with self.assertRaises(ValueError): + circuit_unitary.build_circuit(1, 2, "not_valid") + + def test_init_trotter_suzuki(self): + """Test initialization of the TrotterSuzukiUnitary class.""" + + TrotterSuzukiUnitary(qu_op, 0.1) + + with self.assertRaises(ValueError): + TrotterSuzukiUnitary(qu_op, n_steps_method="not_valid") + + def test_build_circuit_trotter_suzuki_unitary(self): + """Test building of controlled circuit for TrotterSuzukiUnitary""" + + trotter_unitary = TrotterSuzukiUnitary(qu_op, time=1) + + ccircuit = trotter_unitary.build_circuit(2, 2, "time") + self.assertEqual(ccircuit, Circuit([Gate("CNOT", 1, 0), Gate("CRZ", 1, 2, parameter=4.0), Gate("CNOT", 1, 0)])) + + ccircuit = trotter_unitary.build_circuit(2, 2, "repeat") + self.assertEqual(ccircuit, Circuit([Gate("CNOT", 1, 0), Gate("CRZ", 1, 2, parameter=2.0), Gate("CNOT", 1, 0)])*2) + + with self.assertRaises(ValueError): + trotter_unitary.build_circuit(2, 2, "not_valid") + + +if __name__ == "__main__": + unittest.main() diff --git a/tangelo/toolboxes/unitary_generator/trotter_suzuki.py b/tangelo/toolboxes/unitary_generator/trotter_suzuki.py new file mode 100644 index 000000000..1888f902b --- /dev/null +++ b/tangelo/toolboxes/unitary_generator/trotter_suzuki.py @@ -0,0 +1,77 @@ +# Copyright 2023 Good Chemistry Company. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +from tangelo.toolboxes.unitary_generator import Unitary +from tangelo.toolboxes.operators import count_qubits, QubitOperator +from tangelo.toolboxes.ansatz_generator.ansatz_utils import trotterize + + +class TrotterSuzukiUnitary(Unitary): + """Class that implements the Trotter-Suzuki time evolution.""" + + def __init__(self, qubit_hamiltonian: QubitOperator, time: float = 1., trotter_order: int = 1, + n_trotter_steps: int = 1, n_steps_method: str = "time"): + """ + Args: + qubit_hamiltonian (QubitOperator): The operator to time-evolve. + time (float): The total time evolution + trotter_order (int): The order of the Trotter-Suzuki time-evolution. + n_trotter_steps (int): The number of Trotter steps to make for each time-evolution + n_steps_method (str): Method to apply unitary multiple steps. + "time" to not change the circuit size, less accurate + "repeat" to repate the circuit n_steps + """ + self.qubit_hamiltonian = qubit_hamiltonian + self.time = time + self.trotter_order = trotter_order + self.n_trotter_steps = n_trotter_steps + self.state_qubits = list(range(count_qubits(qubit_hamiltonian))) + self.ancilla_qubits = [] + self.valid_step_methods = ["time", "repeat"] + if n_steps_method in self.valid_step_methods: + self.n_steps_method = n_steps_method + else: + raise ValueError(f"{self.__class__.__name__} only supports {self.valid_step_methods} to apply the unitary multiple times.") + + def qubit_indices(self): + """Return the indices used by the algorithm to propagate the unitary. + + Returns: + List[int]: State qubits + List[int]: Ancilla qubits + """ + return self.state_qubits, self.ancilla_qubits + + def build_circuit(self, n_steps: int, control: int = None, method: str = ""): + """Build and return the quantum circuit implementing the unitary evolution for n_steps. + + Args: + n_steps(int): The number of unitary evolution steps + control (Union[int, List[int]]): The qubit or qubits to control with. + method (str): The method used to apply the controlled operation for n_steps. + "time" to not change the circuit size, less accurate + "repeat" to repate the circuit n_steps + + Returns: + Circuit: The circuit that implements the unitary evolution for n_steps with control. + """ + if not method: + method = self.n_steps_method + + if method == "time": + return trotterize(self.qubit_hamiltonian, self.time*n_steps, self.n_trotter_steps, self.trotter_order, control=control) + elif method == "repeat": + return trotterize(self.qubit_hamiltonian, self.time, self.n_trotter_steps, self.trotter_order, control=control)*n_steps + else: + raise ValueError(f"{self.__class__.__name__} only supports {self.valid_step_methods} to apply the unitary multiple times.") diff --git a/tangelo/toolboxes/unitary_generator/unitary.py b/tangelo/toolboxes/unitary_generator/unitary.py new file mode 100644 index 000000000..a43610cc1 --- /dev/null +++ b/tangelo/toolboxes/unitary_generator/unitary.py @@ -0,0 +1,52 @@ +# Copyright 2023 Good Chemistry Company. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +"""This module defines the unitary abstract class, providing the foundation to +implement unitary evolution circuits. +""" + +import abc +from typing import Union, List + + +class Unitary(abc.ABC): + """Base class for all Unitary circuit definitions. Derived/children classes wirtten by users and + developers must implement the following abstract methods. + """ + + def __init__(self): + pass + + @abc.abstractmethod + def qubit_indices(self): + """Return the indices used by the algorithm to propagate the unitary. + + Returns: + List[int]: State qubits + List[int]: Ancilla qubits + """ + pass + + @abc.abstractmethod + def build_circuit(self, n_steps: int, control: int = Union[None, int, List[int]]): + """Build and return the quantum circuit implementing the unitary evolution for n_steps. + + Args: + n_steps(int): The number of unitary evolution steps with control + control(Union[int, List[int]]: The control qubit(s) + + Returns: + Circuit: The circuit that implements the unitary evolution for n_steps with control. + """ + pass diff --git a/tangelo/toolboxes/unitary_generator/unitary_circuit.py b/tangelo/toolboxes/unitary_generator/unitary_circuit.py new file mode 100644 index 000000000..a7c92cafe --- /dev/null +++ b/tangelo/toolboxes/unitary_generator/unitary_circuit.py @@ -0,0 +1,97 @@ +# Copyright 2023 Good Chemistry Company. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +from typing import Union, List + +import numpy as np + +from tangelo.toolboxes.unitary_generator import Unitary +from tangelo.linq import Circuit + + +class CircuitUnitary(Unitary): + """Class that implements the necessary methods for QPE given a Circuit that represents a Unitary.""" + + def __init__(self, circuit: Circuit, control_method: str = "all"): + """ + Args: + circuit (Circuit): The circuit to apply the evolution to + control_method (str): The method to add controlled gates to the circuit. + "all" adds the control qubits to all gates + "variational" only adds the control qubits to the gates marked as is_variationl + """ + self.circuit = circuit + self.valid_control_methods = ["all", "variational"] + if control_method in self.valid_control_methods: + self.n_steps_method = control_method + else: + raise ValueError(f"{self.__class__.__name__} only supports {self.valid_control_methods} to apply the control to the circuit.") + self.state_qubits = list(range(self.circuit.width)) + self.ancilla_qubits = [] + + def qubit_indices(self): + """Return the indices used by the algorithm to propagate the unitary. + + Returns: + List[int]: State qubits + List[int]: Ancilla qubits + """ + return self.state_qubits, self.ancilla_qubits + + def build_circuit(self, n_steps: int, control: Union[int, List[int]] = None, method: str = ""): + """Build and return the quantum circuit implementing the unitary evolution for n_steps. + + Args: + n_steps(int): The number of unitary evolution steps + control (Union[int, List[int]]): The control qubit(s) for the unitary evolution. + method (str): "all" add controls to all gates. "variational" add controls to only gates marked is_variational + + Returns: + Circuit: The circuit that implements the unitary evolution for n_steps with control. + """ + if not method: + method = self.n_steps_method + + return self.add_controls(method, control)*n_steps + + def add_controls(self, method: str = "all", control: Union[int, List[int], None] = None): + """Adds control gates to the circuit + Args: + method (str): Default "all" add controls to all gates. "variational" add controls to only gates marked is_variational + control (Union[int, List[int]]): The qubit(s) to control the unitary circuit with.""" + new_circuit = self.circuit.copy() + + if control is None: + return new_circuit + + if type(control) is list and len(control) > 0: + clist = control + elif isinstance(control, (int, np.integer)): + clist = [control] + + if method == "all": + gates = new_circuit._gates + elif method == "variational": + gates = new_circuit._variational_gates + else: + raise ValueError(f"{self.__class__.__name__} only supports {self.valid_control_methods} to apply the control to the circuit.") + + for gate in gates: + if gate.name[0] == "C": + gate.control += clist + else: + gate.name = "C" + gate.name + gate.control = clist + + return new_circuit From bfd03a2513edd1544243ffcb73961c083cb516a1 Mon Sep 17 00:00:00 2001 From: "github-actions[bot]" <41898282+github-actions[bot]@users.noreply.github.com> Date: Wed, 18 Oct 2023 09:05:38 -0700 Subject: [PATCH 2/8] New release v0.4.1 into main (#349) * Fixed requirements (#324) * Remove pre-install reqs (wheel) * Remove openfermionpyscf as not needed anymore * Us extra_requires for pyscf optional dependencies. * Fix combinatorial mapping when spin!=0. (#330) * QPESolver implementation (#332) * fix qiskit-aer installation * Initial QPE framework: vanilla QPE with built-in or user-defined unitary * Fixes to MIFNOHelper after QEMIST Cloud 0.6.0 release (#331) * Adding more python versions to tests (#333) * Bug Fix: n_shots parameter was ignored in get_expectation_value (#337) * add missed condition in get_expectation_value, added test relying on std_dev * convert all gate names to upper case and check that it is a string (#340) * Fixes for new version of qiskit runtime. Tangelo now supports sampler with several circuits (#341) * Function that returns the qubits used for Truncated Taylor Series (#339) * added function that returns the qubits used for truncated taylor series * Support for following VQE minimization in VQESolver (#342) * HiddenPrints with verbose option. Option to save energies at each opt steps. * Readme update: more straight to the point. (#343) * Classical solver uses mo_coeff from SecondQuantizedMolecule (#338) * small fix for assigning mo_coeff to classical solver * CCSDSolver and FCISolver use SecondQuantizedMolecule mo_coeff for both psi4 and pyscf * moved imports to top of file * Simplify method for circuits (#345) * convenience functions to merge compatible rotations and umbrella simplify function to combine simplification primitives and run passes on a circuit recursively * QM/MM support with electrostatic embedding (#336) * QMMM with psi4 and pyscf * corner case to handle psi4 v1.6 * support for rdkit * improved support for multiple pdb files * Added MMChargesSolver class, IntegralSolver can be chosen * Small fixes for ILC (#346) * added functions that implement exact expansion/ parameters for ILC iteration * small fixes so that the circuit generated from the ilc eigenvalue problem has the same energy * QM/MM: charges solvers made consistent with users choices. (#347) * Removed QubitHamiltonian use in QITESolver. * Performance upgrade to combinatorial mapping (#348) * Update to combinatorial, using recursive version instead of initial naive one with qubit operators. Further work has started to improve performance and reduce memory consumption Co-authored-by: Valentin Senicourt <41597680+ValentinS4t1qbit@users.noreply.github.com> Co-authored-by: AlexandreF-1qbit <76115575+AlexandreF-1qbit@users.noreply.github.com> Co-authored-by: James Brown <84878946+JamesB-1qbit@users.noreply.github.com> Co-authored-by: Charles Coulombe --- .github/workflows/continuous_integration.yml | 8 +- .github/workflows/run_psi4_test.yml | 5 +- CHANGELOG.md | 26 + README.rst | 17 +- tangelo/_version.py | 2 +- tangelo/algorithms/classical/ccsd_solver.py | 24 +- tangelo/algorithms/classical/fci_solver.py | 16 +- .../classical/tests/test_ccsd_solver.py | 31 +- .../classical/tests/test_fci_solver.py | 29 +- .../projective/quantum_imaginary_time.py | 9 +- .../algorithms/variational/iqcc_ilc_solver.py | 18 +- tangelo/linq/circuit.py | 149 +- tangelo/linq/tests/test_circuits.py | 51 +- .../oniom/_helpers/helper_classes.py | 50 +- .../problem_decomposition/qmmm/__init__.py | 15 + .../qmmm/qmmm_problem_decomposition.py | 166 + .../tests/qmmm/__init__.py | 13 + .../tests/qmmm/ala_ala_ala.pdb | 1 + .../tests/qmmm/ala_ala_ala_shifted.pdb | 1 + .../tests/qmmm/test_qmmm.py | 81 + .../toolboxes/ansatz_generator/_qubit_ilc.py | 21 +- tangelo/toolboxes/ansatz_generator/ilc.py | 2 +- .../ansatz_generator/tests/test_ilc.py | 9 +- .../molecular_computation/__init__.py | 4 +- .../integral_solver_psi4.py | 192 +- .../integral_solver_pyscf.py | 118 +- .../mm_charges_solver.py | 159 + .../molecular_computation/molecule.py | 35 +- .../tests/ala_ala_ala.pdb | 37 + .../tests/ala_ala_ala_shifted.pdb | 72 + .../molecular_computation/tests/test_psi4.py | 36 +- .../toolboxes/qubit_mappings/combinatorial.py | 277 +- .../tests/data/comb_quop_h2o_sto3g.data | 32209 ++++++++++++++++ .../tests/test_combinatorial.py | 73 +- 34 files changed, 33708 insertions(+), 248 deletions(-) create mode 100644 tangelo/problem_decomposition/qmmm/__init__.py create mode 100644 tangelo/problem_decomposition/qmmm/qmmm_problem_decomposition.py create mode 100644 tangelo/problem_decomposition/tests/qmmm/__init__.py create mode 120000 tangelo/problem_decomposition/tests/qmmm/ala_ala_ala.pdb create mode 120000 tangelo/problem_decomposition/tests/qmmm/ala_ala_ala_shifted.pdb create mode 100644 tangelo/problem_decomposition/tests/qmmm/test_qmmm.py create mode 100644 tangelo/toolboxes/molecular_computation/mm_charges_solver.py create mode 100644 tangelo/toolboxes/molecular_computation/tests/ala_ala_ala.pdb create mode 100644 tangelo/toolboxes/molecular_computation/tests/ala_ala_ala_shifted.pdb create mode 100755 tangelo/toolboxes/qubit_mappings/tests/data/comb_quop_h2o_sto3g.data diff --git a/.github/workflows/continuous_integration.yml b/.github/workflows/continuous_integration.yml index 4dffdc282..2b961f766 100755 --- a/.github/workflows/continuous_integration.yml +++ b/.github/workflows/continuous_integration.yml @@ -18,7 +18,7 @@ jobs: with: python-version: ${{ matrix.python-version }} - - name: Install pip, wheel, pytest, jupyter + - name: Install pip, wheel, pytest, jupyter, pyqsp run: | python -m pip install --upgrade pip pip install wheel @@ -77,6 +77,12 @@ jobs: python -m pip install git+https://github.com/pyscf/semiempirical if: always() + - name: Install rdkit, openbabel-wheel + run: | + python -m pip install rdkit + python -m pip install openbabel-wheel + if: always() + - name: tangelo tests run: | cd tangelo diff --git a/.github/workflows/run_psi4_test.yml b/.github/workflows/run_psi4_test.yml index 1f3c20723..6585f696b 100755 --- a/.github/workflows/run_psi4_test.yml +++ b/.github/workflows/run_psi4_test.yml @@ -31,12 +31,15 @@ jobs: conda init if: always() - - name: Install pip, wheel, pytest, jupyter + - name: Install pip, wheel, pytest, jupyter, openbabel, rdkit, openmm run: | python -m pip install --upgrade pip pip install wheel pip install pytest pip install pytest-cov + pip install rdkit + pip install openbabel-wheel + conda install -c conda-forge openmm - name: Install qulacs run: | diff --git a/CHANGELOG.md b/CHANGELOG.md index 86dd4f521..8996a7203 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -3,6 +3,32 @@ This file documents the main changes between versions of the code. +## [0.4.1] - 2023-10-18 + +### Added + +- QM/MM problem decomposition +- QPE framework +- Truncated taylor series function returning qubits +- simplify method on Circuit + +### Changed + +- Automated testing currently covering python 3.8, 3.9, 3.10, 3.11 (#333) +- Installation: pyscf removed from requirements +- Performance improvement: combinatorial mapping +- Feature: ILC iteration now implements exact expansion / parameters +- Feature: VQE-like algorithms verbose mode now prints and tracks energies, for users interested in the convergence of the algorithm. +- Bugfix: Combinatorial mapping now handles spin != 0 (#330) +- Bugfix: get_expectation_value takes into account n_shots for all backends supporting the option. +- Bugfix: Fix corner case of FCI and CCSD solvers calculations (mo coefficients were occasionally recomputed differently). +- Bugfix: Updates in IBMConnection to keep up with changes in qiskit-runtime. + + +### Deprecatedv / Removed + + + ## [0.4.0] - 2023-06-29 ### Added diff --git a/README.rst b/README.rst index 26a754f59..6c6fbd649 100644 --- a/README.rst +++ b/README.rst @@ -124,8 +124,19 @@ The contribution process is detailed in the `contributions <./CONTRIBUTIONS.rst> Citations --------- -If you use Tangelo in your research, please cite: - - Valentin Senicourt, James Brown, Alexandre Fleury, Ryan Day, Erika Lloyd, Marc P. Coons, Krzysztof Bieniasz, Lee Huntington, Alejandro J. Garza, Shunji Matsuura, Rudi Plesch, Takeshi Yamazaki, and Arman Zaribafiyan Tangelo: An Open-source Python Package for End-to-end Chemistry Workflows on Quantum Computers 2022 arXiv:2206.12424 +If you use Tangelo in your research, please cite the `Tangelo release paper `_ and consider mentioning Tangelo in your talks. + +.. code-block:: latex + + @article{tangelo, + author = {Valentin Senicourt and James Brown and Alexandre Fleury and Ryan Day and Erika Lloyd and Marc P. Coons and Krzysztof Bieniasz and Lee Huntington and Alejandro J. Garza and Shunji Matsuura and Rudi Plesch and Takeshi Yamazaki and Arman Zaribafiyan}, + title = {Tangelo: An Open-source Python Package for End-to-end Chemistry Workflows on Quantum Computers}, + year = {2022}, + url= {https://arxiv.org/abs/2206.12424}, + number = {arXiv:2206.12424}, + eprint = {arXiv:2206.12424}, + publisher = {{arXiv}}, + doi = {10.48550/arXiv.2206.12424} + } © Good Chemistry Company 2023. This software is released under the Apache Software License version 2.0. diff --git a/tangelo/_version.py b/tangelo/_version.py index 788616005..4284c37a4 100644 --- a/tangelo/_version.py +++ b/tangelo/_version.py @@ -14,4 +14,4 @@ """ Define version number here. It is read in setup.py, and bumped automatically when using the new release Github action. """ -__version__ = "0.4.0" +__version__ = "0.4.1" diff --git a/tangelo/algorithms/classical/ccsd_solver.py b/tangelo/algorithms/classical/ccsd_solver.py index 7dea84699..659b83890 100644 --- a/tangelo/algorithms/classical/ccsd_solver.py +++ b/tangelo/algorithms/classical/ccsd_solver.py @@ -21,7 +21,7 @@ from sympy.combinatorics.permutations import Permutation from tangelo.toolboxes.molecular_computation.molecule import SecondQuantizedMolecule -from tangelo.toolboxes.molecular_computation import IntegralSolverPsi4, IntegralSolverPySCF +from tangelo.toolboxes.molecular_computation import IntegralSolverPsi4, IntegralSolverPySCF, IntegralSolverPsi4QMMM from tangelo.algorithms.electronic_structure_solver import ElectronicStructureSolver from tangelo.helpers.utils import installed_chem_backends, is_package_installed @@ -161,9 +161,10 @@ def __init__(self, molecule: SecondQuantizedMolecule): f"with a UHF reference in {self.__class__.__name__}") # Frozen orbitals must be declared before calling compute_mean_field to be saved in ref_wfn for Psi4 ccsd. - intsolve = IntegralSolverPsi4() + intsolve = IntegralSolverPsi4() if not hasattr(molecule.solver, "charges") else IntegralSolverPsi4QMMM(molecule.solver.combinedcharges) self.backend.set_options({'basis': molecule.basis, 'frozen_docc': [self.n_frozen_occ], 'frozen_uocc': [self.n_frozen_vir], 'reference': self.ref}) + self.molecule = SecondQuantizedMolecule(xyz=molecule.xyz, q=molecule.q, spin=molecule.spin, solver=intsolve, basis=molecule.basis, @@ -171,6 +172,9 @@ def __init__(self, molecule: SecondQuantizedMolecule): symmetry=False, uhf=molecule.uhf, frozen_orbitals=molecule.frozen_orbitals) + + self.init_mo_coeff = molecule.mo_coeff + self.extra_nuc_energy = 0. if not hasattr(molecule.solver, "charges") else self.molecule.solver.ext_pot.computeNuclearEnergy(self.molecule.solver.mol) self.basis = molecule.basis def simulate(self): @@ -185,13 +189,15 @@ def simulate(self): if self.n_frozen_occ or self.n_frozen_vir: if not self.molecule.uhf: mo_order = self.molecule.frozen_occupied + self.molecule.active_occupied + self.molecule.active_virtual + self.molecule.frozen_virtual + self.molecule.solver.modify_c(wfn, self.init_mo_coeff) # Obtain swap operations that will take the unordered list back to ordered with the correct active space in the middle. swap_ops = Permutation(mo_order).transpositions() for swap_op in swap_ops: wfn.Ca().rotate_columns(0, swap_op[0], swap_op[1], np.deg2rad(90)) else: - + # Modify Ca mo_coeff in reference wavefunction to initial mo_coeff + self.molecule.solver.modify_c(wfn, self.init_mo_coeff[0]) # Obtain swap operations that will take the unordered list back to ordered with the correct active space in the middle. mo_order = (self.molecule.frozen_occupied[0] + self.molecule.active_occupied[0] + self.molecule.active_virtual[0] + self.molecule.frozen_virtual[0]) @@ -200,6 +206,7 @@ def simulate(self): wfn.Ca().rotate_columns(0, swap_op[0], swap_op[1], np.deg2rad(90)) # Repeat for Beta orbitals + self.molecule.solver.modify_c(wfn, self.init_mo_coeff[1], False) mo_order_b = (self.molecule.frozen_occupied[1] + self.molecule.active_occupied[1] + self.molecule.active_virtual[1] + self.molecule.frozen_virtual[1]) swap_ops = Permutation(mo_order_b).transpositions() @@ -208,9 +215,14 @@ def simulate(self): self.backend.set_options({'basis': self.basis, 'frozen_docc': [self.n_frozen_occ], 'frozen_uocc': [self.n_frozen_vir], 'qc_module': 'ccenergy', 'reference': self.ref}) - energy, self.ccwfn = self.backend.energy('ccsd', molecule=self.molecule.solver.mol, - basis=self.basis, return_wfn=True, ref_wfn=wfn) - return energy + if hasattr(self.molecule, "charges") and self.backend.__version__ >= "1.6": + energy, self.ccwfn = self.backend.energy('ccsd', molecule=self.molecule.solver.mol, + basis=self.basis, return_wfn=True, ref_wfn=wfn, + external_potentials=self.molecule.solver.external_potentials) + else: + energy, self.ccwfn = self.backend.energy('ccsd', molecule=self.molecule.solver.mol, + basis=self.basis, return_wfn=True, ref_wfn=wfn) + return energy + self.extra_nuc_energy def get_rdm(self): """Compute the Full CI 1- and 2-particle reduced density matrices. diff --git a/tangelo/algorithms/classical/fci_solver.py b/tangelo/algorithms/classical/fci_solver.py index 34ce88f34..6da735ef1 100644 --- a/tangelo/algorithms/classical/fci_solver.py +++ b/tangelo/algorithms/classical/fci_solver.py @@ -174,8 +174,12 @@ def __init__(self, molecule: SecondQuantizedMolecule): self.backend.core.clean_variables() self.ciwfn = None self.degenerate_mo_energies = False + self.extra_nuc_energy = 0 if isinstance(molecule.solver, IntegralSolverPsi4) and not molecule.symmetry: self.molecule = molecule + if hasattr(molecule.solver, "chrgfield"): + self.chrgfield = molecule.solver.chrgfield + self.extra_nuc_energy = self.molecule.solver.ext_pot.computeNuclearEnergy(self.molecule.solver.mol) else: self.degenerate_mo_energies = np.any(np.isclose(molecule.mo_energies[1:], molecule.mo_energies[:-1])) self.molecule = SecondQuantizedMolecule(xyz=molecule.xyz, q=molecule.q, spin=molecule.spin, @@ -210,10 +214,20 @@ def simulate(self): for swap_op in swap_ops: wfn.Ca().rotate_columns(0, swap_op[0], swap_op[1], np.deg2rad(90)) + if hasattr(self, "chrgfield"): + # TODO: Remove support for older version. + if self.backend.__version__ < "1.6": + self.backend.core.set_global_option_python('EXTERN', self.chrgfield.extern) + else: + energy, self.ciwfn = self.backend.energy('fci', molecule=self.molecule.solver.mol, + basis=self.basis, return_wfn=True, + ref_wfn=wfn, external_potentials=self.molecule.solver.external_potentials) + return energy + self.extra_nuc_energy + energy, self.ciwfn = self.backend.energy('fci', molecule=self.molecule.solver.mol, basis=self.basis, return_wfn=True, ref_wfn=wfn) - return energy + return energy + self.extra_nuc_energy def get_rdm(self): """Compute the Full CI 1- and 2-particle reduced density matrices. diff --git a/tangelo/algorithms/classical/tests/test_ccsd_solver.py b/tangelo/algorithms/classical/tests/test_ccsd_solver.py index 5af14d222..34a8c436b 100644 --- a/tangelo/algorithms/classical/tests/test_ccsd_solver.py +++ b/tangelo/algorithms/classical/tests/test_ccsd_solver.py @@ -14,9 +14,11 @@ import unittest +import numpy as np + from tangelo import SecondQuantizedMolecule from tangelo.algorithms.classical.ccsd_solver import CCSDSolver, default_ccsd_solver -from tangelo.molecule_library import mol_H2_321g, mol_Be_321g, mol_H4_sto3g_uhf_a1_frozen, xyz_H4 +from tangelo.molecule_library import mol_H2_321g, mol_Be_321g, mol_H4_sto3g_uhf_a1_frozen, xyz_H4, xyz_Be, xyz_H2O class CCSDSolverTest(unittest.TestCase): @@ -59,6 +61,33 @@ def test_ccsd_be(self): self.assertAlmostEqual(energy, -14.531416, places=5) + def test_ccsd_h2o_change_mo_coeff(self): + """Test CCSDSolver against result from a reference implementation when rotating the molecular coefficients""" + mol = SecondQuantizedMolecule(xyz_H2O, q=0, spin=0, basis="sto-3g", frozen_orbitals=[6], symmetry=False) + mol_5 = SecondQuantizedMolecule(xyz_H2O, q=0, spin=0, basis="sto-3g", frozen_orbitals=[5], symmetry=False) + swap_mat = np.eye(mol.mo_coeff.shape[1]) + swap_mat[6, 6] = 0. + swap_mat[5, 5] = 0. + swap_mat[6, 5] = 1. + swap_mat[5, 6] = 1. + + solver = CCSDSolver(mol) + energy_before = solver.simulate() + + solver_5 = CCSDSolver(mol_5) + energy_5 = solver_5.simulate() + + # Swap orbital 6 and 5 + mol.mo_coeff = mol.mo_coeff@swap_mat + energy = solver.simulate() + # Compare to SecondQunatizedMolecule with orbital 5 frozen + self.assertAlmostEqual(energy, energy_5, places=5) + + # Swap back orbital 1 and 5 + mol.mo_coeff = mol.mo_coeff@swap_mat + energy = solver.simulate() + self.assertAlmostEqual(energy, energy_before, places=5) + def test_ccsd_be_frozen_core(self): """ Test CCSDSolver against result from reference implementation, with no mean-field provided as input. Frozen core is considered. diff --git a/tangelo/algorithms/classical/tests/test_fci_solver.py b/tangelo/algorithms/classical/tests/test_fci_solver.py index 56b9618b8..577247287 100644 --- a/tangelo/algorithms/classical/tests/test_fci_solver.py +++ b/tangelo/algorithms/classical/tests/test_fci_solver.py @@ -14,8 +14,13 @@ import unittest +import numpy as np +from openfermion import get_sparse_operator + +from tangelo import SecondQuantizedMolecule from tangelo.algorithms import FCISolver -from tangelo.molecule_library import mol_H2_321g, mol_Be_321g, mol_H4_cation_sto3g, mol_H4_sto3g +from tangelo.toolboxes.qubit_mappings.mapping_transform import fermion_to_qubit_mapping +from tangelo.molecule_library import mol_H2_321g, mol_Be_321g, mol_H4_cation_sto3g, mol_H4_sto3g, xyz_H4 class FCISolverTest(unittest.TestCase): @@ -81,6 +86,28 @@ def test_fci_H4_interior_frozen_orbitals(self): one_rdm, two_rdm = solver.get_rdm() self.assertAlmostEqual(energy, mol_H4_sto3g_freeze3.energy_from_rdms(one_rdm, two_rdm), places=5) + def test_fci_H4_modified_mo_coeff(self): + """ Test FCISolver against result from reference implementation with interior frozen orbitals by manually defining + a swap operation. + """ + + mol = SecondQuantizedMolecule(xyz_H4, frozen_orbitals=[1, 3, 4]) + + unitary_mat = np.array([[ 0.99799630, -0.05866044, 0.02358562, 0.00246221], + [ 0.05673690, 0.99556613, 0.07416274, 0.01135272], + [-0.02767097, -0.07212301, 0.99605136, -0.04375241], + [-0.00431649, -0.01432819, 0.04272342, 0.99897486]]) + # Modify orbitals + mol.mo_coeff = unitary_mat.T@mol.mo_coeff + + op = get_sparse_operator(fermion_to_qubit_mapping(mol.fermionic_hamiltonian, "JW")).toarray() + energy_op = np.linalg.eigh(op)[0][0] + + solver = FCISolver(mol) + energy = solver.simulate() + self.assertAlmostEqual(energy, -1.8057990, places=5) + self.assertAlmostEqual(energy_op, -1.8057990, places=5) + if __name__ == "__main__": unittest.main() diff --git a/tangelo/algorithms/projective/quantum_imaginary_time.py b/tangelo/algorithms/projective/quantum_imaginary_time.py index 482e6a7d4..8d9faa2a5 100644 --- a/tangelo/algorithms/projective/quantum_imaginary_time.py +++ b/tangelo/algorithms/projective/quantum_imaginary_time.py @@ -26,7 +26,6 @@ from tangelo.toolboxes.operators.operators import FermionOperator, QubitOperator from tangelo.toolboxes.qubit_mappings.mapping_transform import fermion_to_qubit_mapping from tangelo.toolboxes.ansatz_generator._general_unitary_cc import uccgsd_generator as uccgsd_pool -from tangelo.toolboxes.operators import qubitop_to_qubitham from tangelo.toolboxes.qubit_mappings.statevector_mapping import get_reference_circuit from tangelo.linq import Circuit, get_backend @@ -128,7 +127,7 @@ def build(self): up_then_down=self.up_then_down, spin=0) - self.qubit_hamiltonian = qubitop_to_qubitham(qubit_op, self.qubit_mapping, self.up_then_down) + self.qubit_hamiltonian = qubit_op # Getting the pool of operators for the ansatz. If more functionalities # are added, this part must be modified and generalized. @@ -179,10 +178,8 @@ def build(self): for term in self.pool_operators: self.pool_qubit_op += term - self.qubit_operator = self.qubit_hamiltonian.to_qubitoperator() - # Obtain all qubit terms that need to be measured - self.pool_h = [element*self.qubit_operator for element in self.pool_operators] + self.pool_h = [element*self.qubit_hamiltonian for element in self.pool_operators] self.pool_pool = [[element1*element2 for element2 in self.pool_operators] for element1 in self.pool_operators] # Obtain initial state preparation circuit @@ -294,7 +291,7 @@ def energy_expectation(self, backend): float: energy computed by the backend """ circuit = Circuit(n_qubits=self.final_circuit.width) if self.use_statevector else self.final_circuit - energy = backend.get_expectation_value(self.qubit_hamiltonian.to_qubitoperator(), + energy = backend.get_expectation_value(self.qubit_hamiltonian, circuit, initial_statevector=self.final_statevector) return energy diff --git a/tangelo/algorithms/variational/iqcc_ilc_solver.py b/tangelo/algorithms/variational/iqcc_ilc_solver.py index 87c5090f8..b28e1c7cf 100644 --- a/tangelo/algorithms/variational/iqcc_ilc_solver.py +++ b/tangelo/algorithms/variational/iqcc_ilc_solver.py @@ -256,21 +256,21 @@ def _update_ilc_solver(self, e_ilc): if self.compress_qubit_ham: self.ilc_ansatz.qubit_ham.frobenius_norm_compression(self.compress_eps, n_qubits) - # set dis, acs, and var_params to none to rebuild the dis & acs and initialize new parameters - self.ilc_ansatz.dis = None - self.ilc_ansatz.acs = None - self.ilc_ansatz.var_params = None - self.ilc_ansatz.build_circuit() - - self.vqe_solver.qubit_hamiltonian = self.ilc_ansatz.qubit_ham - self.vqe_solver.initial_var_params = self.ilc_ansatz.var_params - if self.iteration == self.max_ilc_iter: self.terminate_ilc = True self.final_optimal_qmf_params = optimal_qmf_var_params self.final_optimal_ilc_params = optimal_ilc_var_params if self.verbose: print(f"Terminating the ILC-VQE solver after {self.max_ilc_iter} iterations.") + else: + # Set dis, acs, and var_params to None to rebuild the dis & acs and initialize new parameters + self.ilc_ansatz.dis = None + self.ilc_ansatz.acs = None + self.ilc_ansatz.var_params = None + self.ilc_ansatz.build_circuit() + + self.vqe_solver.qubit_hamiltonian = self.ilc_ansatz.qubit_ham + self.vqe_solver.initial_var_params = self.ilc_ansatz.var_params def _update_qcc_solver(self, e_iqcc_ilc): """Updates after the final QCC energy evaluation with the final ILC dressed diff --git a/tangelo/linq/circuit.py b/tangelo/linq/circuit.py index 4267f1aa5..47dff5d0a 100644 --- a/tangelo/linq/circuit.py +++ b/tangelo/linq/circuit.py @@ -341,28 +341,55 @@ def serialize(self): return TypeError("Name of circuit object must be a string") return {"name": self.name, "type": "QuantumCircuit", "gates": [gate.serialize() for gate in self._gates]} - def remove_small_rotations(self, param_threshold=0.05): + def remove_small_rotations(self, param_threshold=1e-3, remove_qubits=False): """Convenience method to remove small rotations from the circuit. See separate remove_small_rotations function. Args: - param_threshold (float): Max absolute value to consider a rotation - as a small one. + param_threshold (float): Optional, max absolute value to consider a rotation + as small enough to be discarded + remove_qubits (bool): Optional, remove qubit with no operations assigned left Returns: Circuit: The circuit without small rotations. """ - opt_circuit = remove_small_rotations(self, param_threshold) + opt_circuit = remove_small_rotations(self, param_threshold=param_threshold, remove_qubits=remove_qubits) self.__dict__ = opt_circuit.__dict__ - def remove_redundant_gates(self): + def remove_redundant_gates(self, remove_qubits=False): """Convenience method to remove redundant gates from the circuit. See separate remove_redundant_gates function. + Args: + remove_qubits (bool): Optional, remove qubit with no operations assigned left + Returns: Circuit: The circuit without redundant gates. """ - opt_circuit = remove_redundant_gates(self) + opt_circuit = remove_redundant_gates(self, remove_qubits=remove_qubits) + self.__dict__ = opt_circuit.__dict__ + + def merge_rotations(self): + """ Convenience method to merge compatible rotations applied successively on identical qubits indices. + The operation is done in-place and alters the input circuit. + """ + opt_circuit = merge_rotations(self) + self.__dict__ = opt_circuit.__dict__ + + def simplify(self, max_cycles=100, param_threshold=1e-3, remove_qubits=False): + """ Convenience method to simplify gates in a circuit, by repeating a set of simple passes + until no further changes occurs, or a maximum number of cycles has been reached. + + Args: + max_cycles (int): Optional, maximum number of cycles to perform + param_threshold (float): Optional, max absolute value to consider a rotation + as small enough to be discarded + remove_qubits (bool): Optional, remove qubit with no operations assigned left + """ + + opt_circuit = simplify(self, + max_cycles=max_cycles, param_threshold=param_threshold, + remove_qubits=remove_qubits) self.__dict__ = opt_circuit.__dict__ @@ -398,15 +425,16 @@ def stack(*circuits): return stacked_circuit -def remove_small_rotations(circuit, param_threshold=0.05): +def remove_small_rotations(circuit, param_threshold=1e-3, remove_qubits=False): """Remove small rotation gates, up to a parameter threshold, from the circuit. Rotations from the set {"RX", "RY", "RZ", "CRX", "CRY", "CRZ"} are considered. Args: circuit (Circuit): the circuits to trim and stack into a single one - param_threshold (float): Max absolute value to consider a rotation as - a small one. + param_threshold (float): Optional, Max absolute value to consider a rotation + small enough to be discarded + remove_qubits (bool): Optional, remove qubit with no operations assigned left Returns: Circuit: The circuit without small-rotation gates. @@ -415,10 +443,73 @@ def remove_small_rotations(circuit, param_threshold=0.05): rot_gates = {"RX", "RY", "RZ", "CRX", "CRY", "CRZ"} gates = [g for g in circuit._gates if not (g.name in rot_gates and abs(g.parameter) % (2*np.pi) < param_threshold)] - return Circuit(gates) + return Circuit(gates) if remove_qubits else Circuit(gates, n_qubits=circuit.width) + + +def merge_rotations(circuit: Circuit): + """ Merge rotation gates successively applied to the same qubits (targets, controls), into a single + equivalent rotation gate. If one of the gates involved is labeled variational, the merged rotation is + as well. + Agglomerating non-numerical values for parameters is currently unsupported. -def remove_redundant_gates(circuit): + Args: + circuit (Circuit): Input quantum circuit + + Returns: + Circuit: circuit with merged rotations + """ + + NoneGate = Gate('NONE', 0) + + gate_qubits = {i: list() for i in range(circuit.width)} + new_gates = [] + + # TODO: could extend to other variational gates, standard or native to some devices (XX, etc) + rot_gates = {"RX", "RY", "RZ", "CRX", "CRY", "CRZ", "PHASE", "CPHASE"} + + for gi, gate in enumerate(circuit): + merge_gate = False + + # Identify qubits the current gate acts on. + qubits = gate.target if gate.control is None else gate.target + gate.control + + # For all qubits involved, inspect the previous gate. + g_prevs = [gate_qubits[qubit_i][-1][1] if gate_qubits[qubit_i] else NoneGate for qubit_i in qubits] + + # No rotations merged: no single previous gate found operating on all qubits involved. + if (NoneGate in g_prevs): + for qubit_i in qubits: + gate_qubits[qubit_i] += [(gi, gate)] + new_gates.append(gate) + continue + + else: + if all(gg == g_prevs[0] for gg in g_prevs): + g_prev = g_prevs[0] + else: + for qubit_i in qubits: + gate_qubits[qubit_i] += [(gi, gate)] + new_gates.append(gate) + continue + + # Single rotation gate found common to all qubits: combining. + if gate.name in rot_gates: + if (gate.name, gate.target, gate.control) == (g_prev.name, g_prev.target, g_prev.control): + merge_gate = True + g_prev.is_variational |= gate.is_variational + g_prev.parameter += gate.parameter + + # No rotation merged, gate added for all qubits involved. + if not merge_gate: + for qubit_i in qubits: + gate_qubits[qubit_i] += [(gi, gate)] + new_gates.append(gate) + + return Circuit(new_gates) + + +def remove_redundant_gates(circuit, remove_qubits=False): """Remove redundant gates in a circuit. Redundant gates are adjacent gates that can be cancelled as their global effect is the identity. This function also works with many-qubit gates. However, it does not perform reordering of @@ -426,6 +517,7 @@ def remove_redundant_gates(circuit): Args: circuit (Circuit): the circuits to remove redundant gates. + remove_qubits (bool): Optional, remove qubit with no operations assigned left Returns: Circuit: The circuit without redundant gates. @@ -458,7 +550,40 @@ def remove_redundant_gates(circuit): # Remove gates that can be cancelled. gates = [gate for gate_i, gate in enumerate(circuit._gates) if gate_i not in indices_to_remove] - return Circuit(gates) + return Circuit(gates) if remove_qubits else Circuit(gates, n_qubits=circuit.width) + + +def simplify(circuit, max_cycles=100, param_threshold=1e-3, remove_qubits=False): + """ Convenience function to simplify gates in a circuit, by repeating a set of simple passes + until no further changes occurs, or a maximum number of cycles has been reached (out of place operation). + + Args: + circuit (Circuit): the input circuit + max_cycles (int): Optional, maximum number of cycles to perform + param_threshold (float): Optional, max absolute value to consider a rotation + as small enough to be discarded + remove_qubits (bool): Optional, remove qubit with no operations assigned left + + Returns: + Circuit: The simplified circuit + """ + + # Set up parameter for initial cycle + i_cycle = 0 + c_old = circuit.copy() + c_new = Circuit() + + while (i_cycle < max_cycles) and (c_old != c_new): + + c_new = merge_rotations(c_old) + c_new.remove_small_rotations(param_threshold=param_threshold, remove_qubits=remove_qubits) + c_new.remove_redundant_gates(remove_qubits=remove_qubits) + + # Update variables for next cycle + i_cycle += 1 + c_new, c_old = c_old, c_new + + return c_old def get_unitary_circuit_pieces(circuit: Circuit) -> Tuple[List[Circuit], List[int]]: diff --git a/tangelo/linq/tests/test_circuits.py b/tangelo/linq/tests/test_circuits.py index dd2e7b4b7..abbb81a91 100644 --- a/tangelo/linq/tests/test_circuits.py +++ b/tangelo/linq/tests/test_circuits.py @@ -23,6 +23,7 @@ from collections import Counter from tangelo.linq import Gate, Circuit, stack, get_unitary_circuit_pieces +from tangelo.linq.circuit import merge_rotations # Create several abstract circuits with different features mygates = [Gate("H", 2), Gate("CNOT", 1, control=0), Gate("CNOT", 2, control=1), @@ -263,7 +264,7 @@ def test_simple_optimization_functions(self): """ test_circuit = Circuit([Gate("RX", 0, parameter=2.), Gate("CNOT", 1, control=0), - Gate("RZ", 2, parameter=0.01), Gate("CNOT", 1, control=0), + Gate("RZ", 2, parameter=1e-4), Gate("CNOT", 1, control=0), Gate("RX", 0, parameter=-2.)]) test_circuit.remove_small_rotations(param_threshold=0.05) @@ -277,13 +278,55 @@ def test_simple_optimization_functions(self): self.assertTrue([] == test_circuit._gates) def test_simple_optimization_minus_a_qubit(self): - """ Test if removing redundant gates deletes a qubit.""" + """ Test if simplification can remove unnecessary qubits """ test_circuit = Circuit([Gate("X", 0), Gate("H", 1), Gate("H", 1)]) - test_circuit.remove_redundant_gates() - + test_circuit.remove_redundant_gates(remove_qubits=True) self.assertEqual(test_circuit.width, 1) + def test_merge_rotations(self): + """ Merge rotation gates with identical names and qubits when applicable.""" + + # Combine successive rotations (2 or more) to an expected angle of pi + crz_pi = Circuit([Gate('RZ', 1, parameter=pi)]) + for n_rots in [2, 5]: + c = Circuit([Gate('RZ', 1, parameter=pi/n_rots)]*n_rots) + c_new = merge_rotations(c) + assert(c_new == crz_pi) + + # Should not be combined (differences in the qubits) + c = Circuit([Gate('CRZ', target=1, control=0, parameter=pi/2), + Gate('CRZ', target=1, control=2, parameter=pi/3)]) + c_new = merge_rotations(c) + assert (c_new == c) + + # When at least one rotation is tagged variational, the combined one should be too + cvar = Circuit([Gate('RY', 1, parameter=1.), Gate('RY', 1, parameter=2., is_variational=True)]) + ccvar = merge_rotations(cvar) + assert(ccvar == Circuit([Gate('RY', 1, parameter=3., is_variational=True)])) + + def test_simplify_circuit(self): + """ Ensure the simplify convenience function effectively combine lower-level simplification + passes on a circuit (removing variational gates too close to identity, redundant gates that cancel + each other, combine compatible variational gates...) """ + + theta = pi / 3 + eps = 1e-4 + + gates = [Gate('X', i) for i in range(2)] + gates += [Gate('H', 0), Gate('RX', 1, parameter=-pi / 2), Gate('RY', 2, parameter=-pi / 2)] + gates += [Gate('CNOT', 1, 0), Gate('RX', 1, parameter=-theta), Gate('CNOT', 2, 1)] + gates += [Gate('RZ', 2, parameter=-theta), Gate('CRY', 2, 0, parameter=eps), + Gate('RZ', 2, parameter=theta + eps)] + gates += [Gate('CNOT', 2, 1), Gate('RX', 1, parameter=theta - eps), Gate('CNOT', 1, 0)] + gates += [Gate('H', 0), Gate('RX', 1, parameter=pi / 2), Gate('RY', 2, parameter=pi / 2)] + + # Check that everything except the initial X gates can be removed + # NB: this removes unecessary qubits as well + c = Circuit(gates) + c.simplify() + assert(c == Circuit([Gate('X', i) for i in range(2)])) + def test_copy(self): """ Test if copy function is working properly.""" test_circuit = Circuit([Gate("X", 0), Gate("H", 1), Gate("H", 1)]) diff --git a/tangelo/problem_decomposition/oniom/_helpers/helper_classes.py b/tangelo/problem_decomposition/oniom/_helpers/helper_classes.py index 4a532f3b2..be5adf88d 100644 --- a/tangelo/problem_decomposition/oniom/_helpers/helper_classes.py +++ b/tangelo/problem_decomposition/oniom/_helpers/helper_classes.py @@ -23,9 +23,9 @@ import numpy as np from scipy.spatial.transform import Rotation as R -from tangelo import SecondQuantizedMolecule from tangelo.algorithms import CCSDSolver, FCISolver, VQESolver, MINDO3Solver, ADAPTSolver, QITESolver from tangelo.problem_decomposition.oniom._helpers.capping_groups import elements, chemical_groups +from tangelo.toolboxes.molecular_computation.molecule import SecondQuantizedMolecule, get_default_integral_solver class Link: @@ -96,7 +96,7 @@ def relink(self, geometry): class Fragment: - def __init__(self, solver_low: str, options_low: dict = None, solver_high: str = None, options_high: dict = None, + def __init__(self, solver_low: str = None, options_low: dict = None, solver_high: str = None, options_high: dict = None, selected_atoms: Union[int, List[int]] = None, charge: int = 0, spin: int = 0, broken_links: List[Link] = None): """Fragment class for the ONIOM solver. Each fragment can have broken links. In this case, they are capped with a chosen atom. Each fragment @@ -134,8 +134,11 @@ def __init__(self, solver_low: str, options_low: dict = None, solver_high: str = self.selected_atoms = selected_atoms + if solver_low is None and solver_high is None: + raise ValueError("At least one of solver high or solver low must be specified.") + # Solver with low accuracy. - self.solver_low = solver_low.upper() + self.solver_low = solver_low.upper() if solver_low is not None else solver_low self.options_low = options_low if options_low is not None else default_solver_options # Solver with higher accuracy. @@ -147,7 +150,7 @@ def __init__(self, solver_low: str, options_low: dict = None, solver_high: str = # Check if the solvers are implemented in ONIOM. builtin_solvers = self.supported_classical_solvers.keys() | self.supported_quantum_solvers.keys() - if self.solver_low not in builtin_solvers: + if self.solver_low and self.solver_low not in builtin_solvers: raise NotImplementedError(f"This {self.solver_low} solver has not been implemented yet in {self.__class__.__name__}") elif self.solver_high and self.solver_high not in builtin_solvers: raise NotImplementedError(f"This {self.solver_high} solver has not been implemented yet in {self.__class__.__name__}") @@ -161,26 +164,29 @@ def __init__(self, solver_low: str, options_low: dict = None, solver_high: str = self.mol_high = None self.e_fragment = None - def build(self): + def build(self, integral_solver=None): """Get the solver objects for this layer. Also defined molecule objects.""" + solver = get_default_integral_solver()() if integral_solver is None else integral_solver + # Low accuracy solver. # We begin by defining the molecule. - if self.mol_low is None: - self.mol_low = self.get_mol(self.options_low["basis"], self.options_low.get("frozen_orbitals", None)) - # Basis is only relevant when computing the mean-field. After this, - # it is discarded (not needed for electronic solver because they - # retrieved it from the molecule object). - self.options_low = {i: self.options_low[i] for i in self.options_low if i not in ["basis", "frozen_orbitals"]} + if self.solver_low is not None: + if self.mol_low is None: + self.mol_low = self.get_mol(self.options_low["basis"], solver, self.options_low.get("frozen_orbitals", None)) + # Basis is only relevant when computing the mean-field. After this, + # it is discarded (not needed for electronic solver because they + # retrieved it from the molecule object). + self.options_low = {i: self.options_low[i] for i in self.options_low if i not in ["basis", "frozen_orbitals"]} - self.solver_low = self.get_solver(self.mol_low, self.solver_low, self.options_low) + self.solver_low = self.get_solver(self.mol_low, self.solver_low, self.options_low) # Higher accuracy solver. if self.solver_high is not None: # Molecule is reconstructed (in case a different basis is used). if self.mol_high is None: - self.mol_high = self.get_mol(self.options_high["basis"], self.options_high.get("frozen_orbitals", None)) + self.mol_high = self.get_mol(self.options_high["basis"], solver, self.options_high.get("frozen_orbitals", None)) # Same process done as in low accuracy process. self.options_high = {i: self.options_high[i] for i in self.options_high if i not in ["basis", "frozen_orbitals"]} @@ -194,27 +200,31 @@ def simulate(self): """ # Low accuracy solver. - e_low = Fragment.get_energy(self.mol_low, self.solver_low) + self.e_low = 0 + if self.solver_low is not None: + self.e_low = Fragment.get_energy(self.mol_low, self.solver_low) # Higher accuracy solver. - e_high = 0. + self.e_high = 0. if self.solver_high is not None: - e_high = Fragment.get_energy(self.mol_high, self.solver_high) + self.e_high = Fragment.get_energy(self.mol_high, self.solver_high) # Contribution from low accuracy is substracted, as defined by ONIOM. - e_low *= -1 + self.e_low *= -1 - self.e_fragment = e_high + e_low + self.e_fragment = self.e_high + self.e_low return self.e_fragment - def get_mol(self, basis, frozen=None): + def get_mol(self, basis, integral_solver=None, frozen=None): """Get the molecule object for this fragment (with a specified basis). Returns: SecondQuantizedMolecule: Molecule object. """ - return SecondQuantizedMolecule(self.geometry, self.charge, self.spin, basis=basis, frozen_orbitals=frozen) + solver = get_default_integral_solver()() if integral_solver is None else integral_solver + + return SecondQuantizedMolecule(self.geometry, self.charge, self.spin, solver, basis=basis, frozen_orbitals=frozen) @staticmethod def get_energy(molecule, solver): diff --git a/tangelo/problem_decomposition/qmmm/__init__.py b/tangelo/problem_decomposition/qmmm/__init__.py new file mode 100644 index 000000000..99e023cef --- /dev/null +++ b/tangelo/problem_decomposition/qmmm/__init__.py @@ -0,0 +1,15 @@ +# Copyright 2023 Good Chemistry Company. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +from tangelo.problem_decomposition.oniom._helpers.helper_classes import Fragment, Link diff --git a/tangelo/problem_decomposition/qmmm/qmmm_problem_decomposition.py b/tangelo/problem_decomposition/qmmm/qmmm_problem_decomposition.py new file mode 100644 index 000000000..9ac71a33a --- /dev/null +++ b/tangelo/problem_decomposition/qmmm/qmmm_problem_decomposition.py @@ -0,0 +1,166 @@ +# Copyright 2023 Good Chemistry Company. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +"""QM/MM module where the user specifies either the number (if beginning from start of +list), or the indices, of atoms which are to be identified as the model +system(s), from the larger molecular system. + +Main model class for running qmmm-calculations. This is analogous to the +scf.RHF, etc. methods, requiring however a bit more information. User supplies +an atomic geometry, and specifies the system, as well as necessary models, +of increasing sophistication. + +Reference: + - A. Warshel, M. Levitt, + Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme, + Journal of Molecular Biology, + Volume 103, Issue 2, 1976, Pages 227-249. + https://doi.org/10.1016/0022-2836(76)90311-9. +""" +from typing import List, Union, Tuple + +from tangelo.problem_decomposition.problem_decomposition import ProblemDecomposition +from tangelo.problem_decomposition.oniom._helpers.helper_classes import Fragment +from tangelo.toolboxes.molecular_computation.molecule import atom_string_to_list, get_default_integral_solver, get_integral_solver +from tangelo.toolboxes.molecular_computation.mm_charges_solver import MMChargesSolver, get_mm_package +from tangelo.toolboxes.molecular_computation.integral_solver import IntegralSolver + + +class QMMMProblemDecomposition(ProblemDecomposition): + + def __init__(self, opt_dict: dict): + """Main class for the QM/MM hybrid solver. It defines a QM region (to be solved using quantum chemistry + or the quantum computer) and an MM region solved via a force field. + + The QM region includes the partial charges from a force-field calculation. + + Attributes: + geometry (string or list): XYZ atomic coords (in "str float float..." + or [[str, (float, float, float)], ...] format) or a pdb file. + If a pdb file is used, openMM must be installed. + charges (Union[List[str], List[Tuple[float, Tuple[float, float, float]]]]): The charges and their positions + used for the electrostatic embedding of the QM region. + Each item in the list is either a filename or (charge, (x, y, z)) + qmfragment (Fragment): Specification of the QM region its solvers. + mmpackage (Union[MMChargesSolver, str]): Either a str identifier for an MMChargesSolver or an MMChargesSolverObject + integral_solver (IntegralSolver): An unitialized IntegralSolver class that accepts charges as an argument in the form + as defined above. + verbose (bolean): Verbose flag. + """ + + copt_dict = opt_dict.copy() + self.geometry: Union[str, List[Tuple[str, Tuple[float]]]] = copt_dict.pop("geometry", None) + self.charges: Union[List(str), List[Tuple[float, Tuple[float, float, float]]]] = copt_dict.pop("charges", None) + self.qmfragment: Fragment = copt_dict.pop("qmfragment", None) + self.verbose: bool = copt_dict.pop("verbose", False) + mmpackage: Union[MMChargesSolver, str] = copt_dict.pop("mmpackage", "default") + self.mmpackage: MMChargesSolver = mmpackage if isinstance(mmpackage, MMChargesSolver) else get_mm_package(mmpackage) + integral_solver: IntegralSolver = copt_dict.pop("integral_solver", "default") + + self.supported_mm_packages = ["openmm", "rdkit"] + + self.mmcharges: List[Tuple[float, Tuple[float, float, float]]] = [] + self.pdbgeometry = False + self.qmcharges = None + + if isinstance(self.geometry, str): + self.pdbgeometry = True + if self.mmpackage is None: + raise ModuleNotFoundError(f"Any of {self.supported_mm_packages} is required to use {self.__class__.__name__} when supplying only a pdb file") + + qmcharges, self.geometry = self.mmpackage.get_charges([self.geometry]) + self.qmcharges = [(charge, self.geometry[i][1]) for i, charge in enumerate(qmcharges)] + if isinstance(self.charges, list) and isinstance(self.charges[0], str): + charges, geometry = self.mmpackage.get_charges(self.charges) + self.mmcharges += [(charge, geometry[i][1]) for i, charge in enumerate(charges)] + + if copt_dict.keys(): + raise KeyError(f"Keywords :: {copt_dict.keys()}, not available in {self.__class__.__name__}.") + + # Raise error if geometry or qm fragment were not provided by user + + if not self.geometry or not self.qmfragment: + raise ValueError(f"A geometry and qm fragment must be provided when instantiating {self.__class__.__name__}.") + + self.geometry = atom_string_to_list(self.geometry) if isinstance(self.geometry, str) else self.geometry + + # Distribute atoms to QM region or add to self.mmcharges for use in IntegralSolver + self.distribute_atoms() + + # Set integral solver + if isinstance(integral_solver, str): + self.integral_solver = (get_default_integral_solver(qmmm=True)(charges=self.mmcharges) if integral_solver == "default" else + get_integral_solver(integral_solver, qmmm=True)(charges=self.mmcharges)) + else: + self.integral_solver = integral_solver(charges=self.mmcharges) + + self.qmfragment.build(self.integral_solver) + + def distribute_atoms(self): + """For each fragment, the atom selection is passed to the Fragment + object. Depending on the input, the method has several behaviors. + """ + + if isinstance(self.charges, list) and isinstance(self.charges[0], tuple): + self.mmcharges += self.charges + + # Case when no atoms are selected -> whole system. i.e. no added partial charges + if self.qmfragment.selected_atoms is None: + self.qmfragment.geometry = self.geometry + + # Case where an int is detected -> first n atoms. + elif type(self.qmfragment.selected_atoms) is int: + self.qmfragment.geometry = self.geometry[:self.qmfragment.selected_atoms] + if self.pdbgeometry: + self.mmcharges += self.qmcharges[self.qmfragment.selected_atoms:] + + # Case where a list of int is detected -> atom indexes are selected. + # First atom is 0. + elif isinstance(self.qmfragment.selected_atoms, list) and all(isinstance(id_atom, int) for id_atom in self.qmfragment.selected_atoms): + self.qmfragment.geometry = [self.geometry[n] for n in self.qmfragment.selected_atoms] + if self.pdbgeometry: + self.mmcharges += [self.qmcharges[n] for n in range(len(self.geometry)) if n not in self.qmfragment.selected_atoms] + + # Otherwise, an error is raised (list of float, str, etc.). + else: + raise TypeError("selected_atoms must be an int or a list of int.") + + # If there are broken_links (other than an empty list or None). + # The whole molecule geometry is needed to compute the position of + # the capping atom (or functional group). + if self.qmfragment.broken_links: + for li in self.qmfragment.broken_links: + self.qmfragment.geometry += li.relink(self.geometry) + + def simulate(self): + """Run the QM/MM electrostatic embedding calculation + + Returns: + float: Total QM/MM energy. + """ + + return self.qmfragment.simulate() + + def get_resources(self): + """Estimate the resources required by QM/MM. Only supports fragments + solved with quantum solvers. Resources for each fragments are outputed + as a dictionary. + """ + + quantum_resources = self.qmfragment.get_resources() + + if self.verbose: + print(f"\t\t{quantum_resources}\n") + + return quantum_resources diff --git a/tangelo/problem_decomposition/tests/qmmm/__init__.py b/tangelo/problem_decomposition/tests/qmmm/__init__.py new file mode 100644 index 000000000..8c1a20422 --- /dev/null +++ b/tangelo/problem_decomposition/tests/qmmm/__init__.py @@ -0,0 +1,13 @@ +# Copyright 2023 Good Chemistry Company. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. diff --git a/tangelo/problem_decomposition/tests/qmmm/ala_ala_ala.pdb b/tangelo/problem_decomposition/tests/qmmm/ala_ala_ala.pdb new file mode 120000 index 000000000..132b9d5ef --- /dev/null +++ b/tangelo/problem_decomposition/tests/qmmm/ala_ala_ala.pdb @@ -0,0 +1 @@ +../../../toolboxes/molecular_computation/tests/ala_ala_ala.pdb \ No newline at end of file diff --git a/tangelo/problem_decomposition/tests/qmmm/ala_ala_ala_shifted.pdb b/tangelo/problem_decomposition/tests/qmmm/ala_ala_ala_shifted.pdb new file mode 120000 index 000000000..084256382 --- /dev/null +++ b/tangelo/problem_decomposition/tests/qmmm/ala_ala_ala_shifted.pdb @@ -0,0 +1 @@ +../../../toolboxes/molecular_computation/tests/ala_ala_ala_shifted.pdb \ No newline at end of file diff --git a/tangelo/problem_decomposition/tests/qmmm/test_qmmm.py b/tangelo/problem_decomposition/tests/qmmm/test_qmmm.py new file mode 100644 index 000000000..802de33cb --- /dev/null +++ b/tangelo/problem_decomposition/tests/qmmm/test_qmmm.py @@ -0,0 +1,81 @@ +# Copyright 2023 Good Chemistry Company. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +import os +import unittest + +from tangelo.algorithms.variational import BuiltInAnsatze +from tangelo.problem_decomposition.qmmm.qmmm_problem_decomposition import QMMMProblemDecomposition +from tangelo.problem_decomposition.oniom._helpers.helper_classes import Fragment, Link +from tangelo.toolboxes.molecular_computation.mm_charges_solver import MMChargesSolverRDKit +from tangelo.toolboxes.molecular_computation.molecule import get_default_integral_solver + +pwd_this_test = os.path.dirname(os.path.abspath(__file__))+"/" +pdb_file = pwd_this_test + "ala_ala_ala.pdb" +pdb_file_shifted = pwd_this_test + "ala_ala_ala_shifted.pdb" + + +class QMMMTest(unittest.TestCase): + + def test_energy_fci_hf(self): + """Testing the QM/MM energy with a HF molecule and an partial charge of -0.3 at (0.5, 0.6, 0.8) at FCI level + """ + + options_both = {"basis": "sto-3g"} + geometry = [("H", (0, 0, 0)), ("F", (0, 0, 1))] + charges = [(-0.3, (0.5, 0.6, 0.8))] + + system = Fragment(solver_high="fci", options_low=options_both) + qmmm_model_cc = QMMMProblemDecomposition({"geometry": geometry, "qmfragment": system, "charges": charges}) + + e_qmmm_cc = qmmm_model_cc.simulate() + self.assertAlmostEqual(-98.62087, e_qmmm_cc, places=4) + + def test_energy_ccsd_ala_ala_ala(self): + """Test that the QM/MM energy is correct when a pdb file is provided and indices are selected as qm region using Fragment""" + + # Test for selected atoms with default integral solver. + frag = Fragment(solver_high="ccsd", selected_atoms=[6, 7, 8, 9], broken_links=[Link(6, 4, factor=0.71)], + options_high={"basis": "sto-3g"}) + qmmm = QMMMProblemDecomposition({"geometry": pdb_file, "qmfragment": frag, "mmpackage": "rdkit"}) + + energy = qmmm.simulate() + + self.assertAlmostEqual(-39.67720, energy, delta=1.e-4) + + # Test when supplying an integral solver. + frag = Fragment(solver_high="ccsd", selected_atoms=[6, 7, 8, 9], broken_links=[Link(6, 4, factor=0.71)], + options_high={"basis": "sto-3g"}) + qmmm = QMMMProblemDecomposition({"geometry": pdb_file, "qmfragment": frag, "mmpackage": "rdkit", + "integral_solver": get_default_integral_solver(qmmm=True)}) + + energy = qmmm.simulate() + + self.assertAlmostEqual(-39.67720, energy, delta=1.e-4) + + def test_energy_vqe_h2_ala_ala_ala(self): + """Test that the reference energy is returned when an H2 QM geometry is placed next to a pdb charges with VQE as the solver""" + + for mmpackage in ["rdkit", MMChargesSolverRDKit()]: + qmmm_h2 = QMMMProblemDecomposition({"geometry": [("H", (-2, 0, 0)), ("H", (-2, 0, 1))], "charges": [pdb_file, pdb_file_shifted], + "mmpackage": mmpackage, + "qmfragment": Fragment(solver_high="vqe", options_high={"basis": "sto-3g", "ansatz": BuiltInAnsatze.QCC, + "up_then_down": True})}) + energy = qmmm_h2.simulate() + self.assertAlmostEqual(-1.102619, energy, delta=1.e-5) + self.assertEqual(qmmm_h2.get_resources()["qubit_hamiltonian_terms"], 27) + + +if __name__ == "__main__": + unittest.main() diff --git a/tangelo/toolboxes/ansatz_generator/_qubit_ilc.py b/tangelo/toolboxes/ansatz_generator/_qubit_ilc.py index 77641202b..96c87575d 100644 --- a/tangelo/toolboxes/ansatz_generator/_qubit_ilc.py +++ b/tangelo/toolboxes/ansatz_generator/_qubit_ilc.py @@ -212,7 +212,7 @@ def gauss_elim_over_gf2(a_mat, b_vec=None): return np.array(z_sln, dtype=int) -def get_ilc_params_by_diag(qubit_ham, ilc_gens, qmf_var_params): +def get_ilc_params_by_diag(qubit_ham, ilc_gens, qmf_var_params, return_energy=False): """Driver function that solves the generalized eigenvalue problem Hc = ESc required to obtain the ground state coefficients (ILC parameters). These are subsequently recast according to Appendix C of Ref. 1 in a form that is suitable for constructing ILC circuits. @@ -220,6 +220,8 @@ def get_ilc_params_by_diag(qubit_ham, ilc_gens, qmf_var_params): Args: qubit_ham (QubitOperator): the qubit Hamiltonian of the system. ilc_gens (list of QubitOperator): the anticommuting set of ILC Pauli words. + qmf_var_params (array): The QMF variational parameters + return_energy (bool): Return the energy from the ILC diagonalization. Default False. Returns: list of float: the ILC parameters corresponding to the ACS of ILC generators @@ -253,12 +255,12 @@ def get_ilc_params_by_diag(qubit_ham, ilc_gens, qmf_var_params): qubit_overlap_mat[j, i] *= 1j # Solve the generalized eigenvalue problem - _, subspace_coefs = scipy.linalg.eigh(a=qubit_ham_mat, b=qubit_overlap_mat, lower=True, driver="gvd") + energies, subspace_coefs = scipy.linalg.eigh(a=qubit_ham_mat, b=qubit_overlap_mat, lower=True, driver="gvd") # Compute the ILC parameters using the ground state coefficients gs_coefs = subspace_coefs[:, 0] - if gs_coefs[0].real > 0.: - gs_coefs *= -1. + if gs_coefs[0].real < 0.: + gs_coefs = -gs_coefs denom_sum, ilc_var_params = 0., [] for i in range(2): denom_sum += abs(gs_coefs[i])**2 @@ -269,7 +271,8 @@ def get_ilc_params_by_diag(qubit_ham, ilc_gens, qmf_var_params): beta = np.arcsin(gs_coefs[i] / np.sqrt(denom_sum)) ilc_var_params.append(beta.real) del ilc_gens[0] - return ilc_var_params + ilc_params = [-param for param in ilc_var_params] + return ilc_params if not return_energy else (ilc_params, energies[0]) def build_ilc_qubit_op_list(acs_gens, ilc_params): @@ -288,9 +291,9 @@ def build_ilc_qubit_op_list(acs_gens, ilc_params): """ n_amps = len(ilc_params) - ilc_op_list = [-.5 * ilc_params[i] * acs_gens[i] for i in range(n_amps-1, 0, -1)] - ilc_op_list += [ilc_params[0] * acs_gens[0]] - ilc_op_list += [-.5 * ilc_params[i] * acs_gens[i] for i in range(1, n_amps)] + ilc_op_list = [-.5 * ilc_params[i] * acs_gens[i] for i in range(n_amps-1)] + ilc_op_list += [-ilc_params[n_amps-1] * acs_gens[n_amps-1]] + ilc_op_list += [-.5 * ilc_params[i] * acs_gens[i] for i in range(n_amps-2, -1, -1)] return ilc_op_list @@ -341,6 +344,6 @@ def ilc_op_dress(qubit_op, ilc_gens, ilc_params): - .5j * sin_2tau * alphas[i] * commutator(qubit_op, ilc_gens[i]) for j in range(i+1, n_amps): qop_dress += sin2_tau * alphas[i] * alphas[j] * (ilc_gens[i] * qubit_op * ilc_gens[j] - + ilc_gens[j] * qubit_op * ilc_gens[i]) + + ilc_gens[j] * qubit_op * ilc_gens[i]) qop_dress.compress() return qop_dress diff --git a/tangelo/toolboxes/ansatz_generator/ilc.py b/tangelo/toolboxes/ansatz_generator/ilc.py index 849543899..7e7a8f352 100644 --- a/tangelo/toolboxes/ansatz_generator/ilc.py +++ b/tangelo/toolboxes/ansatz_generator/ilc.py @@ -196,7 +196,7 @@ def prepare_reference_state(self): def build_circuit(self, var_params=None): """Build and return the quantum circuit implementing the state preparation ansatz - (with currently specified initial_state and var_params). """ + (with currently specified initial_state and var_params).""" # Build the DIS or specify a list of generators; updates the number of QCC parameters self._get_ilc_generators() diff --git a/tangelo/toolboxes/ansatz_generator/tests/test_ilc.py b/tangelo/toolboxes/ansatz_generator/tests/test_ilc.py index 3cbf6ecf4..c86ab6a3d 100644 --- a/tangelo/toolboxes/ansatz_generator/tests/test_ilc.py +++ b/tangelo/toolboxes/ansatz_generator/tests/test_ilc.py @@ -21,7 +21,7 @@ from tangelo.linq import get_backend from tangelo.toolboxes.ansatz_generator.ilc import ILC -from tangelo.toolboxes.ansatz_generator._qubit_ilc import gauss_elim_over_gf2 +from tangelo.toolboxes.ansatz_generator._qubit_ilc import gauss_elim_over_gf2, get_ilc_params_by_diag from tangelo.toolboxes.operators.operators import QubitOperator from tangelo.molecule_library import mol_H2_sto3g, mol_H4_cation_sto3g @@ -148,7 +148,7 @@ def test_ilc_h2(self): # The QMF and ILC parameters can both be specified; determined automatically otherwise. qmf_var_params = [3.14159265e+00, 3.14159265e+00, -7.59061327e-12, 0.] - ilc_var_params = [1.12894599e-01] + ilc_var_params = [-1.12894599e-01] var_params = qmf_var_params + ilc_var_params ilc_ansatz.update_var_params(var_params) # Assert energy returned is as expected for given parameters @@ -175,13 +175,12 @@ def test_ilc_h4_cation(self): qmf_var_params = [ 3.14159265e+00, -1.02576971e-11, 1.35522331e-11, 3.14159265e+00, 3.14159265e+00, -5.62116001e-11, -1.41419277e-11, -2.36789365e-11, -5.53225030e-11, -3.56400157e-11, -2.61030058e-11, -3.55652002e-11] - ilc_var_params = [ 0.14001419, -0.10827113, 0.05840200, -0.12364925, - -0.07275071, -0.04703495, 0.02925292, 0.03145765] + ilc_var_params, energy_diag = get_ilc_params_by_diag(qubit_hamiltonian, ilc_ansatz.acs, np.array(qmf_var_params), return_energy=True) var_params = qmf_var_params + ilc_var_params # Assert energy returned is as expected for given parameters ilc_ansatz.update_var_params(var_params) energy = sim.get_expectation_value(qubit_hamiltonian, ilc_ansatz.circuit) - self.assertAlmostEqual(energy, -1.6379638, delta=1e-6) + self.assertAlmostEqual(energy_diag, energy, delta=1e-5) if __name__ == "__main__": diff --git a/tangelo/toolboxes/molecular_computation/__init__.py b/tangelo/toolboxes/molecular_computation/__init__.py index 3af26873d..1ddd28a36 100644 --- a/tangelo/toolboxes/molecular_computation/__init__.py +++ b/tangelo/toolboxes/molecular_computation/__init__.py @@ -13,5 +13,5 @@ # limitations under the License. from tangelo.toolboxes.molecular_computation.integral_solver import IntegralSolver, IntegralSolverEmpty -from tangelo.toolboxes.molecular_computation.integral_solver_psi4 import IntegralSolverPsi4 -from tangelo.toolboxes.molecular_computation.integral_solver_pyscf import IntegralSolverPySCF +from tangelo.toolboxes.molecular_computation.integral_solver_psi4 import IntegralSolverPsi4, IntegralSolverPsi4QMMM +from tangelo.toolboxes.molecular_computation.integral_solver_pyscf import IntegralSolverPySCF, IntegralSolverPySCFQMMM diff --git a/tangelo/toolboxes/molecular_computation/integral_solver_psi4.py b/tangelo/toolboxes/molecular_computation/integral_solver_psi4.py index c5b4f9284..32c6124d4 100644 --- a/tangelo/toolboxes/molecular_computation/integral_solver_psi4.py +++ b/tangelo/toolboxes/molecular_computation/integral_solver_psi4.py @@ -12,15 +12,14 @@ # See the License for the specific language governing permissions and # limitations under the License. -from copy import copy - import numpy as np +from openfermion.linalg import givens_decomposition_square from tangelo.toolboxes.molecular_computation.integral_solver import IntegralSolver class IntegralSolverPsi4(IntegralSolver): - """psi4 IntegrationSolver class""" + """psi4 IntegralSolver class""" def __init__(self): import psi4 self.backend = psi4 @@ -138,11 +137,37 @@ def compute_mean_field(self, sqmol): sqmol.mo_occ = [2]*docc + [1]*socc + (nbf - docc - socc)*[0] sqmol.n_mos = nbf sqmol.n_sos = nbf*2 - self.mo_coeff = np.asarray(self.wfn.Ca()) if not sqmol.uhf else [np.asarray(self.wfn.Ca()), np.asarray(self.wfn.Cb())] + self.mo_coeff = np.asarray(self.wfn.Ca()) if not sqmol.uhf else np.array([np.asarray(self.wfn.Ca()), np.asarray(self.wfn.Cb())]) self.ob = np.asarray(self.mints.ao_potential()) + np.asarray(self.mints.ao_kinetic()) self.tb = np.asarray(self.mints.ao_eri()) self.core_constant = self.mol.nuclear_repulsion_energy() + def modify_solver_mo_coeff(self, sqmol): + """Change the molecular coefficients in the self.wfn object to match self.mo_coeff + Args: + sqmol (SecondQuantizedMolecule): The SecondQuantizedMolecule object with mo_coeff + """ + if not sqmol.uhf: + self.modify_c(self.wfn, self.mo_coeff) + else: + self.modify_c(self.wfn, self.mo_coeff[0]) + self.modify_c(self.wfn, self.mo_coeff[1], False) + + def modify_c(self, wfn, mo_coeff, a=True): + """Modify Psi4 WaveFunction coefficient Ca or Cb to be equal to mo_coeff + Args: + wfn (Psi4 WaveFunction): The Psi4Wavefunction to be modified + mo_coeff (array): The values to place in the wavefunction + a (bool): If True, replace the alpha coefficients Ca, If False replace the beta coefficients Cb + """ + + for i in range(mo_coeff.shape[0]): + for j in range(mo_coeff.shape[1]): + if a: + wfn.Ca().set(0, i, j, mo_coeff[i, j]) + else: + wfn.Cb().set(0, i, j, mo_coeff[i, j]) + def get_integrals(self, sqmol, mo_coeff=None): r"""Computes core constant, one_body, and two-body integrals for all orbitals @@ -216,3 +241,162 @@ def compute_uhf_integrals(self, mo_coeff): Gpqrs = (two_body_integrals_a, two_body_integrals_ab, two_body_integrals_b) return self.core_constant, hpq, Gpqrs + + +class IntegralSolverPsi4QMMM(IntegralSolverPsi4): + """Psi4 IntegralSolver class with charges supplied for electrostatic embedding. + + Args: charges (List[Tuple[float, Tuple[float, float, float]]]): The partial charges for the electrostatic embedding as + a list with elements (charge, (x, y, z))""" + def __init__(self, charges): + super().__init__() + self.combinedcharges = charges + self.coords = [charge[1] for charge in charges] + self.charges = [charge[0] for charge in charges] + + def set_physical_data(self, mol): + """Set molecular data that is independant of basis set in mol + + Modify mol variable: + mol.xyz to (list): Nested array-like structure with elements and coordinates + (ex:[ ["H", (0., 0., 0.)], ...]) in angstrom + Add to mol: + mol.n_electrons (int): Self-explanatory. + mol.n_atoms (int): Self-explanatory. + + Args: + mol (Molecule or SecondQuantizedMolecule): Class to add the other variables given populated. + mol.xyz (in appropriate format for solver): Definition of molecular geometry. If supplying an input file, + nocom and noreorient should be provided. + mol.q (float): Total charge. + mol.spin (int): Absolute difference between alpha and beta electron number. + """ + self.backend.core.set_output_file('output.dat', False) + if isinstance(mol.xyz, list): + input_string = f"{mol.q} {mol.spin + 1} \n" + input_string += "nocom \n" + input_string += "noreorient \n" + for line in mol.xyz: + input_string += f"{line[0]} {line[1][0]} {line[1][1]} {line[1][2]} \n" + input_string += "symmetry c1" + + self.mol = self.backend.geometry(input_string) + self.mol_nosym = self.backend.geometry(input_string) + else: + self.mol = self.backend.geometry(mol.xyz) + mol.n_atoms = self.mol.natom() + mol.xyz = list() + for i in range(mol.n_atoms): + mol.xyz += [(self.mol.symbol(i), tuple(self.mol.xyz(i)[p]*0.52917721067 for p in range(3)))] + + self.backend.set_options({'basis': "def2-msvp"}) + wfn = self.backend.core.Wavefunction.build(self.mol, self.backend.core.get_global_option('basis')) + + mol.n_electrons = wfn.nalpha() + wfn.nbeta() + mol.n_atoms = self.mol.natom() + + def compute_mean_field(self, sqmol): + """Run a unrestricted/restricted (openshell-)Hartree-Fock calculation and modify/add the following + variables to sqmol + + Modify sqmol variables. + sqmol.mf_energy (float): Mean-field energy (RHF or ROHF energy depending on the spin). + sqmol.mo_energies (list of float): Molecular orbital energies. + sqmol.mo_occ (list of float): Molecular orbital occupancies (between 0. and 2.). + sqmol.n_mos (int): Number of molecular orbitals with a given basis set. + sqmol.n_sos (int): Number of spin-orbitals with a given basis set. + + Add to sqmol: + self.mo_coeff (ndarray or List[ndarray]): array of molecular orbital coefficients (MO coeffs) if RHF ROHF + list of arrays [alpha MO coeffs, beta MO coeffs] if UHF + + Args: + sqmol (SecondQuantizedMolecule): Populated variables of Molecule plus + sqmol.basis (string): Basis set. + sqmol.ecp (dict): The effective core potential (ecp) for any atoms in the molecule. + e.g. {"C": "crenbl"} use CRENBL ecp for Carbon atoms. + sqmol.symmetry (bool or str): Whether to use symmetry in RHF or ROHF calculation. + Can also specify point group using string. e.g. "Dooh", "D2h", "C2v", ... + sqmol.uhf (bool): If True, Use UHF instead of RHF or ROHF reference. Default False + + + """ + if sqmol.symmetry: + input_string = f"{sqmol.q} {sqmol.spin + 1} \n" + for line in sqmol.xyz: + input_string += f"{line[0]} {line[1][0]} {line[1][1]} {line[1][2]} \n" + if isinstance(sqmol.symmetry, str): + input_string += "symmetry" + sqmol.symmetry + self.mol = self.backend.geometry(input_string) + + self.backend.set_options({'basis': sqmol.basis, 'maxiter': 500}) + if sqmol.uhf: + self.backend.set_options({'reference': 'uhf', 'guess': 'gwh', 'guess_mix': True}) + elif sqmol.spin != 0: + self.backend.set_options({'reference': 'rohf', 'guess': 'core'}) + else: + self.backend.set_options({'reference': 'rhf'}) + + if self.backend.__version__ < '1.6': + self.chrgfield = self.backend.QMMM() + self.bohr = False + fac = 1. + else: + self.chrgfield = True + self.external_potentials = [] + self.bohr = True + fac = 0.52917720859 + self.ext_pot = self.backend.core.ExternalPotential() + + for i, chrg in enumerate(self.charges): + if self.bohr: + self.external_potentials.append([chrg, np.array([self.coords[i][0], self.coords[i][1], self.coords[i][2]])/fac]) + else: + self.chrgfield.extern.addCharge(chrg, self.coords[i][0], self.coords[i][1], self.coords[i][2]) + self.ext_pot.addCharge(chrg, self.coords[i][0]/fac, self.coords[i][1]/fac, self.coords[i][2]/fac) + + if not self.bohr: + self.backend.core.set_global_option_python('EXTERN', self.chrgfield.extern) + sqmol.mf_energy, self.sym_wfn = self.backend.energy('scf', molecule=self.mol, basis=self.backend.core.get_global_option('basis'), + return_wfn=True) + else: + sqmol.mf_energy, self.sym_wfn = self.backend.energy('scf', molecule=self.mol, basis=self.backend.core.get_global_option('basis'), + return_wfn=True, external_potentials=self.external_potentials) + self.wfn = self.sym_wfn.c1_deep_copy(self.sym_wfn.basisset()) + self.backend.core.clean_options() + + sqmol.mo_energies = np.asarray(self.wfn.epsilon_a()) + if sqmol.symmetry: + self.irreps = [self.mol.point_group().char_table().gamma(i).symbol().upper() for i in range(self.sym_wfn.nirrep())] + sym_mo_energies = [] + tmp = self.backend.driver.p4util.numpy_helper._to_array(self.sym_wfn.epsilon_a(), dense=False) + for i in self.irreps: + sym_mo_energies += [(i, j, x) for j, x in enumerate(tmp[self.irreps.index(i)])] + ordered_energies = sorted(sym_mo_energies, key=lambda x: x[1]) + sqmol.mo_symm_labels = [o[0] for o in ordered_energies] + sqmol.mo_symm_ids = [o[1] for o in ordered_energies] + else: + sqmol.mo_symm_labels = None + sqmol.mo_symm_ids = None + + self.mints = self.backend.core.MintsHelper(self.wfn.basisset()) + nbf = np.asarray(self.mints.ao_overlap()).shape[0] + + if sqmol.uhf: + na = self.wfn.nalpha() + nb = self.wfn.nbeta() + sqmol.mo_occ = [[1]*na + (nbf-na)*[0]]+[[1]*nb + (nbf-nb)*[0]] + else: + docc = self.wfn.doccpi()[0] + socc = self.wfn.soccpi()[0] + sqmol.mo_occ = [2]*docc + [1]*socc + (nbf - docc - socc)*[0] + sqmol.n_mos = nbf + sqmol.n_sos = nbf*2 + + self.mo_coeff = np.asarray(self.wfn.Ca()) if not sqmol.uhf else [np.asarray(self.wfn.Ca()), np.asarray(self.wfn.Cb())] + + self.ob = np.asarray(self.mints.ao_potential()) + np.asarray(self.mints.ao_kinetic()) + self.ob = (np.asarray(self.mints.ao_potential()) + np.asarray(self.ext_pot.computePotentialMatrix(self.wfn.basisset())) + + np.asarray(self.mints.ao_kinetic())) + self.tb = np.asarray(self.mints.ao_eri()) + self.core_constant = self.mol.nuclear_repulsion_energy() + self.ext_pot.computeNuclearEnergy(self.wfn.molecule()) diff --git a/tangelo/toolboxes/molecular_computation/integral_solver_pyscf.py b/tangelo/toolboxes/molecular_computation/integral_solver_pyscf.py index 3d0ce0f1a..6c0fc93ef 100644 --- a/tangelo/toolboxes/molecular_computation/integral_solver_pyscf.py +++ b/tangelo/toolboxes/molecular_computation/integral_solver_pyscf.py @@ -171,6 +171,13 @@ def compute_mean_field(self, sqmol): self.mo_coeff = sqmol.mean_field.mo_coeff + def modify_solver_mo_coeff(self, sqmol): + """Change the molecular coefficients in the SecondQuantizedMolecule mean_field object using self.mo_coeff + Args: + sqmol (SecondQuantizedMolecule): The SecondQuantizedMolecule object with mo_coeff + """ + sqmol.mean_field.mo_coeff = self.mo_coeff + def get_integrals(self, sqmol, mo_coeff=None): r"""Computes core constant, one_body, and two-body integrals for all orbitals @@ -203,10 +210,10 @@ def get_integrals(self, sqmol, mo_coeff=None): if sqmol.uhf: one_body, two_body = self.compute_uhf_integrals(sqmol, mo_coeff) - return float(pyscf_mol.energy_nuc()), one_body, two_body + return float(sqmol.mean_field.energy_nuc()), one_body, two_body # Corresponding to nuclear repulsion energy and static coulomb energy. - core_constant = float(pyscf_mol.energy_nuc()) + core_constant = float(sqmol.mean_field.energy_nuc()) # get_hcore is equivalent to int1e_kin + int1e_nuc. one_electron_integrals = mo_coeff.T @ sqmol.mean_field.get_hcore() @ mo_coeff @@ -285,3 +292,110 @@ def compute_uhf_integrals(self, sqmol, mo_coeff): Gpqrs = (two_body_integrals_a, two_body_integrals_ab, two_body_integrals_b) return hpq, Gpqrs + + +class IntegralSolverPySCFQMMM(IntegralSolverPySCF): + """Instantiate Electronic Structure integration with PySCF using electrostatic embedding """ + def __init__(self, charges, chkfile=None, use_newton=False): + """Initialize the integral solver class for pyscf. A chkfile path can be + provided. + + Regarding the chkfile, three scenarios are possible: + - A chkfile path is provided, but the file doesn't exist: it creates + a chkfile at the end of the SCF calculation. + - A chkfile path is provided and a file already exists: the initial + guess is taken from the chkfile and this file is updated at the end + of the calculation. + - No chkfile path is provided: The SCF initial guess stays the default + one (minao). No chkfile is created. + + Args: + charges (List[Tuple[float, Tuple[float, float, float]]]): The partial charges for the electrostatic embedding as + a list with elements (charge, (x, y, z)) + chkfile (string): Path of the chkfile. + use_newton (bool): Use RHF.newton() for scf iterations + """ + from pyscf import gto, lib, scf, symm, ao2mo, qmmm + self.gto = gto + self.lib = lib + self.scf = scf + self.symm = symm + self.ao2mo = ao2mo + self.qmmm = qmmm + self.chkfile = chkfile + self.newton = use_newton + self.coords = [charge[1] for charge in charges] + self.charges = [charge[0] for charge in charges] + + def compute_mean_field(self, sqmol): + """Run a unrestricted/restricted (openshell-)Hartree-Fock calculation and modify/add the following + variables to sqmol + + Modify sqmol variables. + sqmol.mf_energy (float): Mean-field energy (RHF or ROHF energy depending on the spin). + sqmol.mo_energies (list of float): Molecular orbital energies. + sqmol.mo_occ (list of float): Molecular orbital occupancies (between 0. and 2.). + sqmol.n_mos (int): Number of molecular orbitals with a given basis set. + sqmol.n_sos (int): Number of spin-orbitals with a given basis set. + + Add to sqmol: + self.mo_coeff (ndarray or List[ndarray]): array of molecular orbital coefficients (MO coeffs) if RHF ROHF + list of arrays [alpha MO coeffs, beta MO coeffs] if UHF + + Args: + sqmol (SecondQuantizedMolecule): Populated variables of Molecule plus + sqmol.basis (string): Basis set. + sqmol.ecp (dict): The effective core potential (ecp) for any atoms in the molecule. + e.g. {"C": "crenbl"} use CRENBL ecp for Carbon atoms. + sqmol.symmetry (bool or str): Whether to use symmetry in RHF or ROHF calculation. + Can also specify point group using string. e.g. "Dooh", "D2h", "C2v", ... + sqmol.uhf (bool): If True, Use UHF instead of RHF or ROHF reference. Default False + """ + + molecule = mol_to_pyscf(sqmol, sqmol.basis, sqmol.symmetry, sqmol.ecp) + + if self.newton: + mean_field = self.scf.RHF(molecule).newton() if not sqmol.uhf else self.scf.UHF(molecule) + else: + mean_field = self.scf.RHF(molecule) if not sqmol.uhf else self.scf.UHF(molecule) + + sqmol.mean_field = self.qmmm.mm_charge(mean_field, self.coords, self.charges) + sqmol.mean_field.verbose = 0 + + chkfile_found = False + if self.chkfile: + chkfile_found = os.path.exists(self.chkfile) + sqmol.mean_field.chkfile = self.chkfile + + # Force broken symmetry for uhf calculation when spin is 0 as shown in + # https://github.com/sunqm/pyscf/blob/master/examples/scf/32-break_spin_symm.py + if sqmol.uhf and sqmol.spin == 0 and not chkfile_found: + dm_alpha, dm_beta = sqmol.mean_field.get_init_guess() + dm_beta[:1, :] = 0 + dm = (dm_alpha, dm_beta) + sqmol.mean_field.kernel(dm) + else: + sqmol.mean_field.init_guess = "chkfile" if chkfile_found else "minao" + sqmol.mean_field.kernel() + + sqmol.mean_field.analyze() + if not sqmol.mean_field.converged: + raise ValueError("Hartree-Fock calculation did not converge") + + if sqmol.symmetry: + sqmol.mo_symm_ids = list(self.symm.label_orb_symm(sqmol.mean_field.mol, sqmol.mean_field.mol.irrep_id, + sqmol.mean_field.mol.symm_orb, sqmol.mean_field.mo_coeff)) + irrep_map = {i: s for s, i in zip(molecule.irrep_name, molecule.irrep_id)} + sqmol.mo_symm_labels = [irrep_map[i] for i in sqmol.mo_symm_ids] + else: + sqmol.mo_symm_ids = None + sqmol.mo_symm_labels = None + + sqmol.mf_energy = sqmol.mean_field.e_tot + sqmol.mo_energies = sqmol.mean_field.mo_energy + sqmol.mo_occ = sqmol.mean_field.mo_occ + + sqmol.n_mos = molecule.nao_nr() + sqmol.n_sos = 2*sqmol.n_mos + + self.mo_coeff = sqmol.mean_field.mo_coeff diff --git a/tangelo/toolboxes/molecular_computation/mm_charges_solver.py b/tangelo/toolboxes/molecular_computation/mm_charges_solver.py new file mode 100644 index 000000000..fb41cf728 --- /dev/null +++ b/tangelo/toolboxes/molecular_computation/mm_charges_solver.py @@ -0,0 +1,159 @@ +# Copyright 2023 Good Chemistry Company. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +import abc +from typing import List, Tuple, Union, Type + +from tangelo.helpers.utils import is_package_installed +from tangelo.problem_decomposition.oniom._helpers.helper_classes import Fragment +from tangelo.toolboxes.molecular_computation.molecule import atom_string_to_list + + +class MMChargesSolver(abc.ABC): + """Instantiate electrostatic charges solver""" + def __init__(self): + pass + + @abc.abstractmethod + def get_charges(self) -> List[Tuple[float, Tuple[float, float, float]]]: + """Obtain the charges for the given low parameters of the input fragment (e.g. file names, list(s) of coordinates) + + Returns: + List[float]: The list of charges + List[Tuple(float, Tuple(float, float, float))]: The atoms and geometries of the charges""" + pass + + +def convert_files_to_pdbs(input_files: Union[str, List[str]]): + """Convert file or list of files to pdb files using openbabel. + + Args: + input_files (Union[str, List[str]]): The file name(s) that describe the MM region + + Returns: + List[str]: The list of pdb equivalent file name(s). + """ + + try: + import openbabel + from openbabel.openbabel import obErrorLog + obErrorLog.SetOutputLevel(0) + except ModuleNotFoundError: + raise ModuleNotFoundError(f"openbabel is required to use get_charges_and_coords_from_pdb_file when supplying only a pdb file." + "install with 'pip install openbabel-wheel'") + + filesold = [input_files] if isinstance(input_files, str) else input_files + + mol = openbabel.openbabel.OBMol() + conv = openbabel.openbabel.OBConversion() + + files = [] + for i, file in enumerate(filesold): + if file[-3:] != "pdb": + mol = openbabel.openbabel.OBMol() + conv.SetOutFormat("pdb") + conv.ReadFile(mol, file) + conv.WriteFile(mol, f"tmp{i}.pdb") + files += ["tmp{0}.pdb"] + else: + files += [file] + + return files + + +def get_default_mm_package() -> Type[MMChargesSolver]: + if is_package_installed("openmm"): + return MMChargesSolverOpenMM() + elif is_package_installed("rdkit"): + return MMChargesSolverRDKit() + else: + return None + + +def get_mm_package(package: str = "default"): + """Return the MMCharges instance + + Args: + package (str): The MM backend to use + + Returns: + Type[MMChargesSolver]: The MMChargesSolver that computes the partial charges for given geometries + """ + if package == "default": + return get_default_mm_package() + elif package.lower() == "openmm": + return MMChargesSolverOpenMM() + elif package.lower() == "rdkit": + return MMChargesSolverRDKit() + else: + raise ValueError(f"Requested MM package of {package} is not currently supported in Tangelo") + + +class MMChargesSolverOpenMM(MMChargesSolver): + def __init__(self, force_field_params=('amber14-all.xml', 'amber14/tip3pfb.xml')): + self.force_field_params = force_field_params + + def get_charges(self, files) -> List[Tuple[float, Tuple[float, float, float]]]: + from openmm.app.pdbfile import PDBFile + from openmm.app.forcefield import ForceField + from openmm import NonbondedForce + from openmm.app import Modeller + import openbabel + + # Generate PDBFile class for each of the input files + pdbs = [PDBFile(file) for file in convert_files_to_pdbs(files)] + modeller = Modeller(pdbs[0].topology, pdbs[0].positions) + for pdb in pdbs[1:]: + modeller.add(pdb.topology, pdb.positions) + forcefield = ForceField(*self.force_field_params) + system = forcefield.createSystem(modeller.topology) + nonbonded = [f for f in system.getForces() if isinstance(f, NonbondedForce)][0] + charges = [nonbonded.getParticleParameters(i)[0]._value for i in range(system.getNumParticles())] + # Generate the xyz coordinates of the atom + mol = openbabel.openbabel.OBMol() + conv = openbabel.openbabel.OBConversion() + conv.SetInAndOutFormats("pdb", "xyz") + geom = [] + for file in files: + _ = conv.ReadFile(mol, file) + geometry = conv.WriteString(mol) + geom += atom_string_to_list(geometry.split("\n", 2)[2:][0]) + return charges, geom + + +class MMChargesSolverRDKit(MMChargesSolver): + def __init__(self, mmffVariant="MMFF94"): + self.mmffVariant = mmffVariant + + def get_charges(self, files) -> List[Tuple[float, Tuple[float, float, float]]]: + import rdkit.Chem as rdkc + from rdkit.Chem import AllChem + + pdbfiles = convert_files_to_pdbs(files) + rdmol = rdkc.rdmolfiles.MolFromPDBFile(pdbfiles[0], removeHs=False) + for file in pdbfiles[1:]: + mol_to_add = rdkc.rdmolfiles.MolFromPDBFile(file, removeHs=False) + rdmol = rdkc.rdmolops.CombineMols(rdmol, mol_to_add) + rdkc.SanitizeMol(rdmol) + + # Read charges and geometry + mmff_props = AllChem.MMFFGetMoleculeProperties(rdmol, mmffVariant=self.mmffVariant) + charges = [mmff_props.GetMMFFPartialCharge(i) for i in range(rdmol.GetNumAtoms())] + rdkc.SanitizeMol(rdmol) + new_xyz = rdkc.rdmolfiles.MolToXYZBlock(rdmol) + + # Strip first two lines and convert to standard format + geom = atom_string_to_list("".join([val+"\n" for val in new_xyz.split('\n')[2:]])) + + return charges, geom diff --git a/tangelo/toolboxes/molecular_computation/molecule.py b/tangelo/toolboxes/molecular_computation/molecule.py index b9a508c31..92dc16183 100644 --- a/tangelo/toolboxes/molecular_computation/molecule.py +++ b/tangelo/toolboxes/molecular_computation/molecule.py @@ -28,11 +28,13 @@ from openfermion.ops.representations.interaction_operator import get_active_space_integrals as of_get_active_space_integrals from tangelo.helpers.utils import is_package_installed -from tangelo.toolboxes.molecular_computation import IntegralSolver, IntegralSolverPsi4, IntegralSolverEmpty -from tangelo.toolboxes.molecular_computation.integral_solver_pyscf import mol_to_pyscf, IntegralSolverPySCF +from tangelo.toolboxes.molecular_computation import IntegralSolver, IntegralSolverPsi4, IntegralSolverPsi4QMMM, IntegralSolverEmpty +from tangelo.toolboxes.molecular_computation.integral_solver_pyscf import mol_to_pyscf, IntegralSolverPySCF, IntegralSolverPySCFQMMM from tangelo.toolboxes.molecular_computation.frozen_orbitals import convert_frozen_orbitals from tangelo.toolboxes.qubit_mappings.mapping_transform import get_fermion_operator +supported_integral_solvers = ["pyscf", "psi4"] + def atom_string_to_list(atom_string): """Convert atom coordinate string (typically stored in text files) into a @@ -69,6 +71,24 @@ def molecule_to_secondquantizedmolecule(mol, basis_set="sto-3g", frozen_orbitals return converted_mol +def get_default_integral_solver(qmmm=False): + if is_package_installed("pyscf"): + return IntegralSolverPySCFQMMM if qmmm else IntegralSolverPySCF + elif is_package_installed("psi4"): + return IntegralSolverPsi4QMMM if qmmm else IntegralSolverPsi4 + else: + return IntegralSolverEmpty + + +def get_integral_solver(name: str, qmmm=False): + if name.lower() == "pyscf": + return IntegralSolverPySCFQMMM if qmmm else IntegralSolverPySCF + elif name.lower() == "psi4": + return IntegralSolverPsi4QMMM if qmmm else IntegralSolverPsi4 + else: + raise ValueError(f"{name} is not one of the natively supported IntegralSolvers which are {supported_integral_solvers}") + + @dataclass class Molecule: """Custom datastructure to store information about a Molecule. This contains @@ -92,14 +112,7 @@ class Molecule: xyz: list or str q: int = 0 spin: int = 0 - if is_package_installed("pyscf"): - default_solver = IntegralSolverPySCF - elif is_package_installed("psi4"): - default_solver = IntegralSolverPsi4 - else: - default_solver = IntegralSolverEmpty - - solver: IntegralSolver = field(default_factory=default_solver) + solver: IntegralSolver = field(default_factory=get_default_integral_solver()) # Defined in __post_init__. n_atoms: int = field(init=False) @@ -304,6 +317,8 @@ def mo_coeff(self, new_mo_coeff): f"The new molecular coefficients matrix has a {new_mo_coeff.shape}"\ f" shape: expected shape is {self.solver.mo_coeff.shape}." self.solver.mo_coeff = new_mo_coeff + if hasattr(self.solver, "modify_solver_mo_coeff"): + self.solver.modify_solver_mo_coeff(self) def _get_fermionic_hamiltonian(self, mo_coeff=None): """This method returns the fermionic hamiltonian. It written to take diff --git a/tangelo/toolboxes/molecular_computation/tests/ala_ala_ala.pdb b/tangelo/toolboxes/molecular_computation/tests/ala_ala_ala.pdb new file mode 100644 index 000000000..ef6418de6 --- /dev/null +++ b/tangelo/toolboxes/molecular_computation/tests/ala_ala_ala.pdb @@ -0,0 +1,37 @@ +REMARK * +REMARK DATE: 8/ 5/ 9 14:44:19 CREATED BY USER: mjw +ATOM 1 N ALA 1 0.024 -0.103 -0.101 1.00 0.00 AAL +ATOM 2 HT1 ALA 1 0.027 -1.132 -0.239 1.00 0.00 AAL +ATOM 3 HT2 ALA 1 -0.805 0.163 0.471 1.00 0.00 AAL +ATOM 4 HT3 ALA 1 -0.059 0.384 -1.019 1.00 0.00 AAL +ATOM 5 CA ALA 1 1.247 0.375 0.636 1.00 0.00 AAL +ATOM 6 HA ALA 1 0.814 0.861 1.495 1.00 0.00 AAL +ATOM 7 CB ALA 1 2.057 -0.772 1.289 1.00 0.00 AAL +ATOM 8 HB1 ALA 1 3.136 -0.752 1.032 1.00 0.00 AAL +ATOM 9 HB2 ALA 1 1.990 -0.641 2.395 1.00 0.00 AAL +ATOM 10 HB3 ALA 1 1.656 -1.782 1.063 1.00 0.00 AAL +ATOM 11 C ALA 1 1.956 1.579 0.036 1.00 0.00 AAL +ATOM 12 O ALA 1 1.219 2.525 -0.201 1.00 0.00 AAL +ATOM 13 N ALA 2 3.289 1.631 -0.202 1.00 0.00 AAL +ATOM 14 HN ALA 2 3.939 0.868 -0.174 1.00 0.00 AAL +ATOM 15 CA ALA 2 3.990 2.909 -0.215 1.00 0.00 AAL +ATOM 16 HA ALA 2 3.742 3.440 0.695 1.00 0.00 AAL +ATOM 17 CB ALA 2 3.662 3.802 -1.434 1.00 0.00 AAL +ATOM 18 HB1 ALA 2 4.192 4.778 -1.358 1.00 0.00 AAL +ATOM 19 HB2 ALA 2 3.956 3.311 -2.382 1.00 0.00 AAL +ATOM 20 HB3 ALA 2 2.577 4.027 -1.467 1.00 0.00 AAL +ATOM 21 C ALA 2 5.487 2.654 -0.128 1.00 0.00 AAL +ATOM 22 O ALA 2 5.889 1.489 -0.137 1.00 0.00 AAL +ATOM 23 N ALA 3 6.275 3.733 -0.037 1.00 0.00 AAL +ATOM 24 HN ALA 3 5.963 4.691 -0.028 1.00 0.00 AAL +ATOM 25 CA ALA 3 7.707 3.802 0.068 1.00 0.00 AAL +ATOM 26 HA ALA 3 8.160 3.418 -0.833 1.00 0.00 AAL +ATOM 27 CB ALA 3 8.233 3.093 1.333 1.00 0.00 AAL +ATOM 28 HB1 ALA 3 9.342 3.149 1.356 1.00 0.00 AAL +ATOM 29 HB2 ALA 3 7.835 3.593 2.240 1.00 0.00 AAL +ATOM 30 HB3 ALA 3 7.923 2.030 1.332 1.00 0.00 AAL +ATOM 31 C ALA 3 8.018 5.323 0.136 1.00 0.00 AAL +ATOM 32 OT1 ALA 3 7.032 6.119 0.127 1.00 0.00 AAL +ATOM 33 OT2 ALA 3 9.219 5.692 0.188 1.00 0.00 AAL +TER 34 ALA 3 +END diff --git a/tangelo/toolboxes/molecular_computation/tests/ala_ala_ala_shifted.pdb b/tangelo/toolboxes/molecular_computation/tests/ala_ala_ala_shifted.pdb new file mode 100644 index 000000000..f6d2cc034 --- /dev/null +++ b/tangelo/toolboxes/molecular_computation/tests/ala_ala_ala_shifted.pdb @@ -0,0 +1,72 @@ +REMARK * +REMARK DATE: 8/ 5/ 9 14:44:19 CREATED BY USER: mjw +COMPND ala_ala_ala.pdb +AUTHOR GENERATED BY OPEN BABEL 3.1.0 +ATOM 1 N ALA 1 -11.976 -0.103 -0.101 1.00 0.00 N +ATOM 2 HT1 ALA 1 -11.973 -1.132 -0.239 1.00 0.00 H +ATOM 3 HT2 ALA 1 -12.805 0.163 0.471 1.00 0.00 H +ATOM 4 HT3 ALA 1 -12.059 0.384 -1.019 1.00 0.00 H +ATOM 5 CA ALA 1 -10.753 0.375 0.636 1.00 0.00 C +ATOM 6 HA ALA 1 -11.186 0.861 1.495 1.00 0.00 H +ATOM 7 CB ALA 1 -9.943 -0.772 1.289 1.00 0.00 C +ATOM 8 HB1 ALA 1 -8.864 -0.752 1.032 1.00 0.00 H +ATOM 9 HB2 ALA 1 -10.010 -0.641 2.395 1.00 0.00 H +ATOM 10 HB3 ALA 1 -10.344 -1.782 1.063 1.00 0.00 H +ATOM 11 C ALA 1 -10.044 1.579 0.036 1.00 0.00 C +ATOM 12 O ALA 1 -10.781 2.525 -0.201 1.00 0.00 O +ATOM 13 N ALA 2 -8.711 1.631 -0.202 1.00 0.00 N +ATOM 14 HN ALA 2 -8.061 0.868 -0.174 1.00 0.00 H +ATOM 15 CA ALA 2 -8.010 2.909 -0.215 1.00 0.00 C +ATOM 16 HA ALA 2 -8.258 3.440 0.695 1.00 0.00 H +ATOM 17 CB ALA 2 -8.338 3.802 -1.434 1.00 0.00 C +ATOM 18 HB1 ALA 2 -7.808 4.778 -1.358 1.00 0.00 H +ATOM 19 HB2 ALA 2 -8.044 3.311 -2.382 1.00 0.00 H +ATOM 20 HB3 ALA 2 -9.423 4.027 -1.467 1.00 0.00 H +ATOM 21 C ALA 2 -6.513 2.654 -0.128 1.00 0.00 C +ATOM 22 O ALA 2 -6.111 1.489 -0.137 1.00 0.00 O +ATOM 23 N ALA 3 -5.725 3.733 -0.037 1.00 0.00 N +ATOM 24 HN ALA 3 -6.037 4.691 -0.028 1.00 0.00 H +ATOM 25 CA ALA 3 -4.293 3.802 0.068 1.00 0.00 C +ATOM 26 HA ALA 3 -3.840 3.418 -0.833 1.00 0.00 H +ATOM 27 CB ALA 3 -3.767 3.093 1.333 1.00 0.00 C +ATOM 28 HB1 ALA 3 -2.658 3.149 1.356 1.00 0.00 H +ATOM 29 HB2 ALA 3 -4.165 3.593 2.240 1.00 0.00 H +ATOM 30 HB3 ALA 3 -4.077 2.030 1.332 1.00 0.00 H +ATOM 31 C ALA 3 -3.982 5.323 0.136 1.00 0.00 C +ATOM 32 OT1 ALA 3 -4.968 6.119 0.127 1.00 0.00 O +ATOM 33 OT2 ALA 3 -2.781 5.692 0.188 1.00 0.00 O +CONECT 1 4 2 3 5 +CONECT 2 1 +CONECT 3 1 +CONECT 4 1 +CONECT 5 1 11 7 6 +CONECT 6 5 +CONECT 7 5 8 10 9 +CONECT 8 7 +CONECT 9 7 +CONECT 10 7 +CONECT 11 13 12 12 5 +CONECT 12 11 11 +CONECT 13 15 14 11 +CONECT 14 13 +CONECT 15 17 13 21 16 +CONECT 16 15 +CONECT 17 19 20 18 15 +CONECT 18 17 +CONECT 19 17 +CONECT 20 17 +CONECT 21 15 22 22 23 +CONECT 22 21 21 +CONECT 23 21 24 25 +CONECT 24 23 +CONECT 25 26 23 31 27 +CONECT 26 25 +CONECT 27 25 30 28 29 +CONECT 28 27 +CONECT 29 27 +CONECT 30 27 +CONECT 31 25 32 32 33 +CONECT 32 31 31 +CONECT 33 31 +MASTER 0 0 0 0 0 0 0 0 33 0 33 0 +END diff --git a/tangelo/toolboxes/molecular_computation/tests/test_psi4.py b/tangelo/toolboxes/molecular_computation/tests/test_psi4.py index e6fecf810..528299f68 100644 --- a/tangelo/toolboxes/molecular_computation/tests/test_psi4.py +++ b/tangelo/toolboxes/molecular_computation/tests/test_psi4.py @@ -13,17 +13,21 @@ # limitations under the License. import unittest - -import numpy as np +import os from tangelo import SecondQuantizedMolecule from tangelo.helpers.utils import installed_chem_backends from tangelo.problem_decomposition.oniom.oniom_problem_decomposition import ONIOMProblemDecomposition +from tangelo.problem_decomposition.qmmm.qmmm_problem_decomposition import QMMMProblemDecomposition from tangelo.problem_decomposition.oniom._helpers.helper_classes import Fragment from tangelo.toolboxes.molecular_computation.integral_solver_psi4 import IntegralSolverPsi4 from tangelo.algorithms.variational import SA_OO_Solver, BuiltInAnsatze, ADAPTSolver, iQCC_solver from tangelo.molecule_library import xyz_H4, mol_H4_minao, xyz_H2, mol_H4_sto3g_uhf_a1_frozen +pwd_this_test = os.path.dirname(os.path.abspath(__file__))+"/" +pdb = pwd_this_test + "ala_ala_ala.pdb" +pdb_shifted = pwd_this_test + "ala_ala_ala_shifted.pdb" + @unittest.skipIf("psi4" not in installed_chem_backends, "Test Skipped: Backend not available \n") class Testpsi4(unittest.TestCase): @@ -94,6 +98,34 @@ def test_iqcc_h4_uhf(self): self.assertAlmostEqual(iqcc_energy, -1.95831, places=3) + def test_qmmm_energy_ccsd_hf(self): + """Testing the QMMM energy with a HF molecule and an partial charge of -0.3 at (0.5, 0.6, 0.8) + """ + + options_both = {"basis": "sto-3g"} + geometry = [("H", (0, 0, 0)), ("F", (0, 0, 1))] + charges = [(-0.3, (0.5, 0.6, 0.8))] + + system = Fragment(solver_high="ccsd", options_low=options_both) + qmmm_model_cc = QMMMProblemDecomposition({"geometry": geometry, "qmfragment": system, "charges": charges}) + + e_qmmm_cc = qmmm_model_cc.simulate() + self.assertAlmostEqual(-98.62087, e_qmmm_cc, places=4) + + def test_energy_fci_h2_ala_ala_ala(self): + """Test that the reference energy is returned when an H2 QM geometry is placed next to a pdb charges with VQE as the solver + for both rdkit and openmm""" + + ref_ener = {"rdkit": -1.102619, "openmm": -1.102889} + for mmpackage in ["rdkit", "openmm"]: + qmmm_h2 = QMMMProblemDecomposition({"geometry": [("H", (-2, 0, 0)), ("H", (-2, 0, 1))], "charges": [pdb, pdb_shifted], + "mmpackage": mmpackage, "qmfragment": Fragment(solver_high="vqe", + options_high={"basis": "sto-3g", "ansatz": BuiltInAnsatze.QCC, + "up_then_down": True})}) + energy = qmmm_h2.simulate() + self.assertAlmostEqual(ref_ener[mmpackage], energy, delta=1.e-5) + self.assertEqual(qmmm_h2.get_resources()["qubit_hamiltonian_terms"], 27) + if __name__ == "__main__": unittest.main() diff --git a/tangelo/toolboxes/qubit_mappings/combinatorial.py b/tangelo/toolboxes/qubit_mappings/combinatorial.py index 7edd85452..f5263e675 100644 --- a/tangelo/toolboxes/qubit_mappings/combinatorial.py +++ b/tangelo/toolboxes/qubit_mappings/combinatorial.py @@ -29,9 +29,8 @@ """ import itertools +import math from collections import OrderedDict -from math import ceil -from copy import deepcopy import numpy as np from scipy.special import comb @@ -40,8 +39,155 @@ from tangelo.toolboxes.operators import QubitOperator +ZERO_TOLERANCE = 1e-8 + + +def int_to_tuple(integer, n_qubits): + """ Convert a qubit Hamiltonian term in integer encoding (stabilizer representation) into + an Openfermion-style tuple. + + Bits in the binary representation of the integer encode the Pauli operators that need to be applied + to each qubit. Each consecutive pair of bits encode information for a specific qubit. + + Args: + integer (int): integer to decode. Its binary representation has 2*n_qubits bits + n_qubits (int): number of qubits in the term + + Returns: + tuple: OpenFermion-style term including up to n_qubits qubits + """ + + term = [] + for i in range(1, n_qubits+1): + shift_x = 2*(i-1) + shift_z = shift_x + 1 + + x_term = (integer & (1 << shift_x)) >> shift_x + z_term = (integer & (1 << shift_z)) >> shift_z + + if (x_term, z_term) == (0, 0): + continue + elif (x_term, z_term) == (1, 0): + term.append((i-1, 'X')) + elif (x_term, z_term) == (0, 1): + term.append((i-1, 'Z')) + else: + term.append((i-1, 'Y')) + + return tuple(term) + + +def tensor_product_pauli_dicts(pa, pb): + """ Perform the tensor product of 2 Pauli operators by using their underlying dictionary of terms. + + Args: + pa (dict[int -> complex]): first Pauli dictionary + pb (dict[int -> complex]): second Pauli dictionary + + Returns: + dict[int -> complex]: tensor product of Pauli operators + """ + pp = dict() + for ta, ca in pa.items(): + for tb, cb in pb.items(): + pp[ta ^ tb] = ca*cb + return pp + + +def one_body_op_on_state(op, state_in): + """Function to apply a a^{\dagger}_i a_j operator as described in Phys. Rev. + A 81, 022124 (2010) eq. (8). + + Args: + op (tuple): Operator, written as ((qubit_i, 1), (qubit_j, 0)), where 0/1 + means annihilation/creation on the specified qubit. + state_in (tuple): Electronic configuration described as tuple of + spinorbital indices where there is an electron. + + Returns: + tuple: Resulting state with the same form as in the input state. + Can be 0. + int: Phase shift. Can be -1 or 1. + """ + + # Copy the state, then transform it into a list (it will be mutated). + state = list(state_in) + + # Unpack the creation and annihilation operators. + creation_op, annihilation_op = op + creation_qubit, creation_dagger = creation_op + annihilation_qubit, annihilation_dagger = annihilation_op + + # annihilation logics on the state. + if annihilation_qubit in state: + state.remove(annihilation_qubit) + else: + return (), 0 + + # Creation logics on the state. + if creation_qubit not in state: + state.append(creation_qubit) + else: + return (), 0 + + # Compute the phase shift. + if annihilation_qubit > creation_qubit: + d = sum(creation_qubit < i < annihilation_qubit for i in state) + elif annihilation_qubit < creation_qubit: + d = sum(annihilation_qubit < i < creation_qubit for i in state) + else: + d = 0 + + return tuple(sorted(state)), (-1)**d + + +def recursive_mapping(M): + """ Maps an arbitrary square matrix representing an operator via Pauli decomposition. + + Args: + M (np.array(np, complex, np.complex)): Square matrix representing the operator. + + Returns: + dict[int -> complex]: Pauli operator encoded as a dictionary + """ + + n_rows, n_cols = M.shape + + # Bottom of recursion: 2x2 matrix case + if n_rows == 2: + res = {0: 0.5*(M[0,0]+M[1,1]), 1: 0.5*(M[0,1]+M[1,0]), 2: 0.5*(M[0,0]-M[1,1]), 3: 0.5j*(M[0,1]-M[1,0])} + return res + else: + n_qubits = int(math.log2(n_rows)) + piv = n_rows//2 + shift_x = 2*(n_qubits-1) + shift_z = shift_x + 1 + + # 1/2 (I +-Z) + z_op = (1 << shift_z) + i_plus_z = {0: 0.5, z_op: 0.5} + i_minus_z = {0: 0.5, z_op: -0.5} + + # 1/2 (X +-iY) + x_op = (1 << shift_x) + y_op = x_op | (1 << shift_z) + x_plus_iy = {x_op: 0.5, y_op: 0.5j} + x_minus_iy = {x_op: 0.5, y_op: -0.5j} + + M_00 = tensor_product_pauli_dicts(recursive_mapping(M[:piv, :piv]), i_plus_z) + M_11 = tensor_product_pauli_dicts(recursive_mapping(M[piv:, piv:]), i_minus_z) + M_01 = tensor_product_pauli_dicts(recursive_mapping(M[:piv, piv:]), x_plus_iy) + M_10 = tensor_product_pauli_dicts(recursive_mapping(M[piv:, :piv]), x_minus_iy) + + # Merge the 4 outputs into one additively + for d in M_01, M_10, M_11: + for (k, v) in d.items(): + M_00[k] = M_00.get(k, 0.) + v + return M_00 + + def combinatorial(ferm_op, n_modes, n_electrons): - """Function to transform the fermionic Hamiltonian into a basis constructed + """ Function to transform the fermionic Hamiltonian into a basis constructed in the Fock space. Args: @@ -69,7 +215,7 @@ def combinatorial(ferm_op, n_modes, n_electrons): # Get the number of qubits n. n_choose_alpha = comb(n_modes, n_alpha, exact=True) n_choose_beta = comb(n_modes, n_beta, exact=True) - n = ceil(np.log2(n_choose_alpha * n_choose_beta)) + n = math.ceil(np.log2(n_choose_alpha * n_choose_beta)) # Construct the basis set where each configuration is mapped to a unique integer. basis_set_alpha = basis(n_modes, n_alpha) @@ -77,23 +223,23 @@ def combinatorial(ferm_op, n_modes, n_electrons): basis_set = OrderedDict() for sigma_alpha, int_alpha in basis_set_alpha.items(): for sigma_beta, int_beta in basis_set_beta.items(): - # Alternate ordering (like FermionOperator in openfermion). + # Alternate ordering (like FermionOperator in OpenFermion). sigma = tuple(sorted([2*sa for sa in sigma_alpha] + [2*sb+1 for sb in sigma_beta])) unique_int = (int_alpha * n_choose_beta) + int_beta basis_set[sigma] = unique_int - qu_op = QubitOperator() - # Check what is the effect of every term. - for term, coeff in ferm_op_chemist.terms.items(): - # Core term. - if not term: - qu_op += coeff - continue + quop_matrix = np.zeros((2**n, 2**n), dtype=np.complex64) + cte = ferm_op_chemist.terms.pop(tuple()) if ferm_op_chemist.constant else 0. + n_basis = len(basis_set) + confs, ints = list(zip(*basis_set.items())) - # Get the effect of each operator to the basis set items. - for b, unique_int in basis_set.items(): + # Get the effect of each operator to the basis set items. + for i in range(n_basis): + conf, unique_int = confs[i], ints[i] - new_state, phase = one_body_op_on_state(term[-2:], b) + filtered_ferm_op = {k: v for (k, v) in ferm_op_chemist.terms.items() if k[-1][0] in conf} + for (term, coeff) in filtered_ferm_op.items(): + new_state, phase = one_body_op_on_state(term[-2:], conf) if len(term) == 4 and new_state: new_state, phase_two = one_body_op_on_state(term[:2], new_state) @@ -103,45 +249,22 @@ def combinatorial(ferm_op, n_modes, n_electrons): continue new_unique_int = basis_set[new_state] - qu_op += element_to_qubitop(n, unique_int, new_unique_int, phase*coeff) - - return qu_op - - -def element_to_qubitop(n_qubits, i, j, coeff=1.): - """Map a matrix element to a qubit operator. - - Args: - n_qubits (int): The number of qubits that the whole matrix represents. - i (int): i row of the matrix element. - j (int): j column of the matrix element. - coeff (complex): Value at position i,j in the matrix. - - Returns: - QubitOperator: Self-explanatory. - """ + quop_matrix[unique_int, new_unique_int] += phase*coeff - # Must add 2 to the padding because of the "0b" prefix. - bin_i = format(i, f"#0{n_qubits+2}b") - bin_j = format(j, f"#0{n_qubits+2}b") - - qu_op = QubitOperator("", coeff) - for qubit, (bi, bj) in enumerate(zip(bin_i[2:][::-1], bin_j[2:][::-1])): - if (bi, bj) == ("0", "0"): - qu_op *= 0.5 + QubitOperator(f"Z{qubit}", 0.5) - elif (bi, bj) == ("0", "1"): - qu_op *= QubitOperator(f"X{qubit}", 0.5) + QubitOperator(f"Y{qubit}", 0.5j) - elif (bi, bj) == ("1", "0"): - qu_op *= QubitOperator(f"X{qubit}", 0.5) + QubitOperator(f"Y{qubit}", -0.5j) - # The remaining case is 11. - else: - qu_op *= 0.5 + QubitOperator(f"Z{qubit}", -0.5) + # Convert matrix back into qubit operator object + quop_ints = recursive_mapping(quop_matrix) + quop = QubitOperator() + for (term, coeff) in quop_ints.items(): + coeff = coeff.real if abs(coeff.imag < ZERO_TOLERANCE) else coeff + if not (abs(coeff) < ZERO_TOLERANCE): + quop.terms[int_to_tuple(term, n)] = coeff + quop.terms[tuple()] = quop.terms.get(tuple(), 0.) + cte - return qu_op + return quop def basis(M, N): - """Function to construct the combinatorial basis set, i.e. a basis set + """ Function to construct the combinatorial basis set, i.e. a basis set respecting the number of electrons and the total spin. Args: @@ -158,7 +281,7 @@ def basis(M, N): def conf_to_integer(sigma, M): - """Function to map an electronic configuration to a unique integer, as done + """ Function to map an electronic configuration to a unique integer, as done in arXiv.2205.11742 eq. (14). Args: @@ -178,57 +301,3 @@ def conf_to_integer(sigma, M): unique_int = comb(M, N) - 1 - np.sum(terms_k) return int(unique_int) - - -def one_body_op_on_state(op, state_in): - """Function to apply a a^{\dagger}_i a_j operator as described in Phys. Rev. - A 81, 022124 (2010) eq. (8). - - Args: - op (tuple): Operator, written as ((qubit_i, 1), (qubit_j, 0)), where 0/1 - means annihilation/creation on the specified qubit. - state_in (tuple): Electronic configuration described as tuple of - spinorbital indices where there is an electron. - - Returns: - tuple: Resulting state with the same form as in the input state. - Can be 0. - int: Phase shift. Can be -1 or 1. - """ - - assert len(op) == 2, f"Operator {op} has length {len(op)}, but a length of 2 is expected." - - # Copy the state, then transform it into a list (it will be mutated). - state = deepcopy(state_in) - state = list(state) - - # Unpack the creation and annihilation operators. - creation_op, annihilation_op = op - creation_qubit, creation_dagger = creation_op - annihilation_qubit, annihilation_dagger = annihilation_op - - # Confirm dagger operator to the left. - assert creation_dagger == 1, f"The left operator in {op} is not a creation operator." - assert annihilation_dagger == 0, f"The right operator in {op} is not an annihilation operator." - - # annihilation logics on the state. - if annihilation_qubit in state: - state.remove(annihilation_qubit) - else: - return (), 0 - - # Creation logics on the state. - if creation_qubit not in state: - state = [*state, creation_qubit] - else: - return (), 0 - - # Compute the phase shift. - if annihilation_qubit > creation_qubit: - d = sum(creation_qubit < i < annihilation_qubit for i in state) - elif annihilation_qubit < creation_qubit: - d = sum(annihilation_qubit < i < creation_qubit for i in state) - else: - d = 0 - - return tuple(sorted(state)), (-1)**d diff --git a/tangelo/toolboxes/qubit_mappings/tests/data/comb_quop_h2o_sto3g.data b/tangelo/toolboxes/qubit_mappings/tests/data/comb_quop_h2o_sto3g.data new file mode 100755 index 000000000..2ecd80925 --- /dev/null +++ b/tangelo/toolboxes/qubit_mappings/tests/data/comb_quop_h2o_sto3g.data @@ -0,0 +1,32209 @@ +QubitOperator: +-70.05896084032533 [] + +-6.667835973402992e-06 [X0] + +0.003970489181983419 [X0 X1] + +-0.0029076103507073743 [X0 X1 X2] + +0.0056831013004369725 [X0 X1 X2 X3] + +-0.0014435727734734463 [X0 X1 X2 X3 X4] + +-0.002759177067465332 [X0 X1 X2 X3 X4 X5] + +-0.0001627628700110214 [X0 X1 X2 X3 X4 X5 X6] + +-0.0031974000893979166 [X0 X1 X2 X3 X4 X5 X6 X7] + +0.0017593110833798793 [X0 X1 X2 X3 X4 X5 X6 Z7] + +(-0.0019037715584083157+0j) [X0 X1 X2 X3 X4 X5 Y6 Y7] + +-0.002759177067465332 [X0 X1 X2 X3 X4 X5 Z6] + +-0.0009884140366667054 [X0 X1 X2 X3 X4 X5 Z6 X7] + +-0.0002636703219868607 [X0 X1 X2 X3 X4 X5 Z6 Z7] + +0.0009884140366667054 [X0 X1 X2 X3 X4 X5 X7] + +-0.0002636703219868607 [X0 X1 X2 X3 X4 X5 Z7] + +(-0.002558066194875693+0j) [X0 X1 X2 X3 X4 Y5 X6 Y7] + +(-0.0013186158738570334+0j) [X0 X1 X2 X3 X4 Y5 Y6] + +(0.0012644376638860932+0j) [X0 X1 X2 X3 X4 Y5 Y6 X7] + +(0.0029861956348505186+0j) [X0 X1 X2 X3 X4 Y5 Y6 Z7] + +(-0.0009884140366667054+0j) [X0 X1 X2 X3 X4 Y5 Z6 Y7] + +(0.0009884140366667054+0j) [X0 X1 X2 X3 X4 Y5 Y7] + +-0.0035368734099571627 [X0 X1 X2 X3 X4 Z5] + +-0.003366949353469838 [X0 X1 X2 X3 X4 Z5 X6] + +0.002472762470931322 [X0 X1 X2 X3 X4 Z5 X6 Z7] + +0.001768131432465803 [X0 X1 X2 X3 X4 Z5 Z6] + +0.00394717087757592 [X0 X1 X2 X3 X4 Z5 Z6 X7] + +0.003536873409957161 [X0 X1 X2 X3 X4 Z5 Z6 Z7] + +0.003274956169434654 [X0 X1 X2 X3 X4 Z5 X7] + +-0.0017681314324658026 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+(5.7515315655166075e-05+0j) [Y4 Z5 X6 Y7] + +(-0.0015232846138334751+0j) [Y4 Z5 Y6] + +(0.0009098597295474995+0j) [Y4 Z5 Y6 X7] + +(-0.001457400842744387+0j) [Y4 Z5 Y6 Z7] + +(-0.0010004480292595125+0j) [Y4 Z5 Z6 Y7] + +(-0.004175790249160234+0j) [Y4 Z5 Y7] + +(5.7515315655166075e-05+0j) [Y4 X6 Y7] + +(0.0030875934119400975+0j) [Y4 Y6] + +(0.0009098597295474995+0j) [Y4 Y6 X7] + +(0.0009371607313261886+0j) [Y4 Y6 Z7] + +(0.006157836587312508+0j) [Y4 Z6 Y7] + +(0.006166560028399705+0j) [Y4 Y7] + +-0.18802750294135565 [Z4] + +-0.0014607016606777148 [Z4 X5] + +0.002669520154004777 [Z4 X5 X6] + +-0.0001962046297913116 [Z4 X5 X6 X7] + +-0.001078599056597632 [Z4 X5 X6 Z7] + +(-0.0008208624150826047+0j) [Z4 X5 Y6 Y7] + +-0.0011497418018481028 [Z4 X5 Z6] + +-0.0004734636585258853 [Z4 X5 Z6 X7] + +0.00044169876976143436 [Z4 X5 Z6 Z7] + +0.0011185691719680733 [Z4 X5 X7] + +-0.0007692617157602732 [Z4 X5 Z7] + +(-0.0001962046297913116+0j) [Z4 Y5 X6 Y7] + +(-0.0006959088224908926+0j) [Z4 Y5 Y6] + +(0.0008208624150826047+0j) [Z4 Y5 Y6 X7] + +(7.051346819504096e-05+0j) [Z4 Y5 Y6 Z7] + +(-0.0020654964890198437+0j) [Z4 Y5 Z6 Y7] + +(-0.00047346365852588517+0j) [Z4 Y5 Y7] + +0.0720316768213494 [Z4 Z5] + +0.003194803494310607 [Z4 Z5 X6] + +-0.001429704606278156 [Z4 Z5 X6 X7] + +-0.0010392760856560222 [Z4 Z5 X6 Z7] + +(-0.001429704606278156+0j) [Z4 Z5 Y6 Y7] + +-0.08366306880397717 [Z4 Z5 Z6] + +0.0022445268891280773 [Z4 Z5 Z6 X7] + +-0.0052853984135149325 [Z4 Z5 Z6 Z7] + +-0.0022445268891280773 [Z4 Z5 X7] + +-0.1274639978506256 [Z4 Z5 Z7] + +0.005577513885298518 [Z4 X6] + +-0.001429704606278156 [Z4 X6 X7] + +-0.003421986476643932 [Z4 X6 Z7] + +(-0.001429704606278156+0j) [Z4 Y6 Y7] + +0.047601572988326186 [Z4 Z6] + +0.0012771518439254118 [Z4 Z6 X7] + +-0.059841579940534476 [Z4 Z6 Z7] + +-0.0012771518439254118 [Z4 X7] + +0.021361246331037687 [Z4 Z7] + +0.003062499527084947 [X5] + +0.003683827152527974 [X5 X6] + +0.0032469452718357065 [X5 X6 X7] + +-0.0007319509012536028 [X5 X6 Z7] + +(0.0006875373961390823+0j) [X5 Y6 Y7] + +0.0018515390415632387 [X5 Z6] + +0.0042136468845396565 [X5 Z6 X7] + +0.0011600990966457968 [X5 Z6 Z7] + +0.002621614054045698 [X5 X7] + +0.0014710589554754088 [X5 Z7] + +(0.0025916955756664253+0j) [Y5 X6 Y7] + +(0.0005000779561117861+0j) [Y5 Y6] + +(-3.228769996980126e-05+0j) [Y5 Y6 X7] + +(0.0005988414036185503+0j) [Y5 Y6 Z7] + +(0.0005416297147090693+0j) [Y5 Z6 Y7] + +(-0.0010504031157848887+0j) [Y5 Y7] + +-2.500499994481264 [Z5] + +0.008938525815389363 [Z5 X6] + +-0.012262452880638115 [Z5 X6 X7] + +0.0001913468003403346 [Z5 X6 Z7] + +(-0.012262452880638115+0j) [Z5 Y6 Y7] + +2.3558465451221666 [Z5 Z6] + +-1.2743861516093771e-05 [Z5 Z6 X7] + +-2.4783616007140665 [Z5 Z6 Z7] + +1.2743861516093771e-05 [Z5 X7] + +2.420630445832218 [Z5 Z7] + +0.011321236206377275 [X6] + +0.01512186209319443 [X6 X7] + +-0.002191363590647576 [X6 Z7] + +(0.01512186209319443+0j) [Y6 Y7] + +-2.7364080261775445 [Z6] + +-0.0009801189067187592 [Z6 X7] + +2.4588515657765218 [Z6 Z7] + +0.0009801189067187592 [X7] + +-3.0424877860236603 [Z7] \ No newline at end of file diff --git a/tangelo/toolboxes/qubit_mappings/tests/test_combinatorial.py b/tangelo/toolboxes/qubit_mappings/tests/test_combinatorial.py index 2356db85e..44b6c472c 100644 --- a/tangelo/toolboxes/qubit_mappings/tests/test_combinatorial.py +++ b/tangelo/toolboxes/qubit_mappings/tests/test_combinatorial.py @@ -12,47 +12,22 @@ # See the License for the specific language governing permissions and # limitations under the License. +import os import unittest -import numpy as np +from openfermion import load_operator +from tangelo import SecondQuantizedMolecule from tangelo.molecule_library import mol_H2_sto3g -from tangelo.toolboxes.operators import QubitOperator +from tangelo.toolboxes.operators import QubitOperator as QOp from tangelo.toolboxes.qubit_mappings import combinatorial -from tangelo.toolboxes.qubit_mappings.combinatorial import element_to_qubitop, basis, \ - conf_to_integer, one_body_op_on_state +from tangelo.toolboxes.qubit_mappings.combinatorial import basis, conf_to_integer, one_body_op_on_state -class FunctionsCombinatorialTest(unittest.TestCase): - - def test_element_to_qubitop_2by2(self): - """Test the mapping of a 2x2 matrix to qubit operators.""" - - array = np.array([ - [1, 2.22], - [3j, 4+1j] - ]) - - quop_00 = element_to_qubitop(1, 0, 0, array[0][0]) - quop_01 = element_to_qubitop(1, 0, 1, array[0][1]) - quop_10 = element_to_qubitop(1, 1, 0, array[1][0]) - quop_11 = element_to_qubitop(1, 1, 1, array[1][1]) - - self.assertEqual(quop_00, QubitOperator("", 0.5) + QubitOperator("Z0", 0.5)) - self.assertEqual(quop_01, QubitOperator("X0", 0.5*2.22) + QubitOperator("Y0", 0.5j*2.22)) - self.assertEqual(quop_10, QubitOperator("X0", 0.5*3j) + QubitOperator("Y0", -0.5j*3j)) - self.assertEqual(quop_11, QubitOperator("", 0.5*(4+1j)) + QubitOperator("Z0", -0.5*(4+1j))) - - def test_element_to_qubitop_4by4(self): - """Test the mapping of a 4x4 matrix element to a qubit operator.""" +path_data = os.path.dirname(os.path.abspath(__file__)) + '/data' - quop_01_00 = element_to_qubitop(2, 1, 0, 5.) - ref_op = QubitOperator("X0", 0.25) + QubitOperator("Y0", -0.25j) + \ - QubitOperator("X0 Z1", 0.25) + QubitOperator("Y0 Z1", -0.25j) - ref_op *= 5. - - self.assertEqual(quop_01_00, ref_op) +class FunctionsCombinatorialTest(unittest.TestCase): def test_basis(self): """Test the basis function to construct a combinatorial set.""" @@ -73,7 +48,7 @@ def test_conf_to_integer(self): self.assertEqual(conf_to_integer((2, 3), 4), 5) def test_one_body_op_on_state(self): - """Test the function that applies an operator a^{\dagger}_j a_i.""" + r"""Test the function that applies an operator a^{\dagger}_j a_i.""" conf_in = (0, 1, 2) @@ -101,19 +76,31 @@ def test_one_body_op_on_state(self): class CombinatorialTest(unittest.TestCase): def test_combinatorial_h2_sto3g(self): - """Test the mapping of H2 STO-3G to a combinatorial (qubit) Hamiltonian.""" + """Test the mapping of H2 STO-3G to a combinatorial (qubit) Hamiltonian. 2-qubit problem. """ + + fop = mol_H2_sto3g.fermionic_hamiltonian + qop = combinatorial(fop, mol_H2_sto3g.n_active_mos, mol_H2_sto3g.n_active_electrons) + + ref_qop = (QOp("Z1", -0.3939836) + QOp("Y0 Y1", -0.181288) + + QOp("Z0", -0.3939836) + QOp("Z0 Z1", 0.0112365) + -0.3399536) + + self.assertTrue(qop.isclose(ref_qop, tol=1e-4)) + + def test_combinatorial_H2O_sto3g(self): + """Test the mapping of H2O STO-3G to a combinatorial (qubit) Hamiltonian. 9-qubit problem. """ - H_ferm = mol_H2_sto3g.fermionic_hamiltonian - qubit_op = combinatorial(H_ferm, mol_H2_sto3g.n_active_mos, - mol_H2_sto3g.n_active_electrons) + xyz_h2o = """ + O 0.0000 0.0000 0.1173 + H 0.0000 0.7572 -0.4692 + H 0.0000 -0.7572 -0.4692 + """ - ref_qubit_op = QubitOperator("", -0.3399536) - ref_qubit_op += QubitOperator("Y0 Y1", -0.181288) - ref_qubit_op += QubitOperator("Z0", -0.3939836) - ref_qubit_op += QubitOperator("Z0 Z1", 0.0112365) - ref_qubit_op += QubitOperator("Z1", -0.3939836) + mol = SecondQuantizedMolecule(xyz_h2o, q=0, spin=0, basis='sto-3g') + qop = combinatorial(mol.fermionic_hamiltonian, mol.n_active_mos, mol.n_active_electrons) - self.assertTrue(qubit_op.isclose(ref_qubit_op, tol=1e-4)) + quop_ref = load_operator(file_name='comb_quop_h2o_sto3g.data', data_directory=path_data, + plain_text=True) + self.assertTrue(qop.isclose(quop_ref, tol=1e-4)) if __name__ == "__main__": From de31957e7d3632761e9796fc5ea213827eb185d8 Mon Sep 17 00:00:00 2001 From: Valentin Senicourt <41597680+ValentinS4t1qbit@users.noreply.github.com> Date: Wed, 18 Oct 2023 12:06:45 -0700 Subject: [PATCH 3/8] pypi upload with twine does not allow explicit references https://github.com/pypa/twine/issues/726 --- setup.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/setup.py b/setup.py index 72b70c4ba..0dbaaf51f 100755 --- a/setup.py +++ b/setup.py @@ -19,6 +19,6 @@ test_suite="tangelo", install_requires=['h5py', 'bitarray', 'openfermion'], extras_require={ - 'pyscf': ['pyscf', 'pyscf-semiempirical @ git+https://github.com/pyscf/semiempirical@v0.1.0'], # pyscf-semiempirical PyPI sdist is missing C extension files + 'pyscf': ['pyscf'] #'pyscf-semiempirical @ git+https://github.com/pyscf/semiempirical@v0.1.0'], # pyscf-semiempirical PyPI sdist is missing C extension files } ) From 53b6405188b3d066747324b1ac2124755976b9a8 Mon Sep 17 00:00:00 2001 From: Valentin Senicourt <41597680+ValentinS4t1qbit@users.noreply.github.com> Date: Wed, 18 Oct 2023 12:12:54 -0700 Subject: [PATCH 4/8] Update description in supported format for PyPI --- setup.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/setup.py b/setup.py index 0dbaaf51f..5ea9687d4 100755 --- a/setup.py +++ b/setup.py @@ -3,17 +3,18 @@ with open("tangelo/_version.py") as f: version = f.readlines()[-1].split()[-1].strip("\"'") +# Ignoring this currently, the content of the README is very complex. with open('README.rst', 'r') as f: long_description = f.read() -description = "Maintained by Good Chemistry Company, focusing on the development of end-to-end materials simulation workflows on quantum computers." +description = "Tangelo is an open-source Python package maintained by Good Chemistry Company, focusing on the development of quantum chemistry simulation workflows on quantum computers. It was developed as an engine to accelerate research, and leverages other popular frameworks to harness the innovation in our field." setuptools.setup( name="tangelo-gc", author="The Tangelo developers", version=version, description=description, - long_description=long_description, + long_description=description, url="https://github.com/goodchemistryco/Tangelo", packages=setuptools.find_packages(), test_suite="tangelo", From 2d356b0021ff6bbcd4b8f4deef361da7fbff4327 Mon Sep 17 00:00:00 2001 From: Valentin Senicourt <41597680+ValentinS4t1qbit@users.noreply.github.com> Date: Wed, 20 Dec 2023 12:13:24 +0100 Subject: [PATCH 5/8] Update CHANGELOG.md --- CHANGELOG.md | 27 +++++++++++++++++++++++++-- 1 file changed, 25 insertions(+), 2 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 8996a7203..35e479fdf 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -2,6 +2,29 @@ This file documents the main changes between versions of the code. +## [0.4.2] - 2023-12-20 + +### Added + +- iQPE algorithm +- support for adaptive circuit with mid-measurement controlled operations +- iFCI fragment import +- FNO for active space selection +- UHF symmetry reference labels +- IBMConnection now supports target instance + + +### Changed + +- Performance improvement: VQE get_rdm +- Feature: trim qubits flag for circuit.split +- Bugfix: adapt to new qiskit version for noisy simulation +- Bugfix: DMET fix for solvers and fragment object initialization with options +- Bugfix: trim_trivial_qubits + + +### Deprecated / Removed + ## [0.4.1] - 2023-10-18 @@ -25,7 +48,7 @@ This file documents the main changes between versions of the code. - Bugfix: Updates in IBMConnection to keep up with changes in qiskit-runtime. -### Deprecatedv / Removed +### Deprecated / Removed @@ -47,7 +70,7 @@ This file documents the main changes between versions of the code. - Bugfix: DMET with virtual space truncation threshold, as well as ecp - ADAPT now supports spin as parameter -### Deprecatedv / Removed +### Deprecated / Removed - in linq: Old translation functions, and Simulator class (use get_backend or translate_circuit instead) From 44fe1d096c834cbc1b3ae9d5b8cda06464b6cecb Mon Sep 17 00:00:00 2001 From: "github-actions[bot]" <41898282+github-actions[bot]@users.noreply.github.com> Date: Wed, 20 Dec 2023 13:13:45 +0100 Subject: [PATCH 6/8] New release v0.4.2 into main (#367) * Helper class and functions for iFCI fragment import (#351) * Set the instance in a Qiskit runtime job (#352) * Added trim_qubits option to Circuit.split() (#353) * Measurement Controlled operations (CMEASURE) (#334) * Fix after qiskit update: qiskit_noise_model (#354) * Bugfix: DMET fragment object initialization from IntegralSolver fixed (#355) * added explicit mo_coeff for H4_cation (#356) * VQE get_rdm performance improvements (#357) * Implementation of Frozen Natural Orbitals (FNO) (#358) * UHF reference symmetry labels. (#360) * FNO: NotImplementedError for ROHF (#362) * Iterative Quantum Phase Estimation (#359) * README minor changes + feature overview link (#363) * Add feature list (#364) (#365) --------- Co-authored-by: Valentin Senicourt <41597680+ValentinS4t1qbit@users.noreply.github.com> Co-authored-by: AlexandreF-1qbit <76115575+AlexandreF-1qbit@users.noreply.github.com> Co-authored-by: James Brown <84878946+JamesB-1qbit@users.noreply.github.com> Co-authored-by: James Brown Co-authored-by: ValentinS4t1qbit --- README.rst | 48 ++- .../_static/img/tangelo_feature_overview.jpeg | Bin 0 -> 262763 bytes tangelo/_version.py | 2 +- tangelo/algorithms/projective/__init__.py | 2 + tangelo/algorithms/projective/iqpe.py | 297 +++++++++++++ tangelo/algorithms/projective/qpe.py | 15 +- .../algorithms/projective/tests/test_iqpe.py | 138 ++++++ .../algorithms/projective/tests/test_qpe.py | 4 +- tangelo/algorithms/variational/vqe_solver.py | 55 ++- tangelo/helpers/utils.py | 2 + tangelo/linq/__init__.py | 2 +- tangelo/linq/circuit.py | 182 +++++++- tangelo/linq/qpu_connection/ibm_connection.py | 5 +- tangelo/linq/target/backend.py | 60 ++- tangelo/linq/target/target_cirq.py | 126 +++++- tangelo/linq/target/target_qdk.py | 3 + tangelo/linq/target/target_qiskit.py | 10 +- tangelo/linq/target/target_qulacs.py | 113 ++++- tangelo/linq/target/target_stim.py | 8 +- tangelo/linq/target/target_sympy.py | 12 +- tangelo/linq/tests/test_circuits.py | 12 +- tangelo/linq/tests/test_simulator.py | 142 +++++- tangelo/linq/translator/translate_cirq.py | 1 + tangelo/linq/translator/translate_qulacs.py | 3 +- tangelo/molecule_library.py | 4 + tangelo/problem_decomposition/__init__.py | 2 +- .../problem_decomposition/dmet/fragment.py | 3 + ...{mifno_helper.py => incremental_helper.py} | 251 +++++------ .../incremental/data/1332907003284964215.h5 | Bin 1792 -> 0 bytes .../incremental/data/13910068485509107083.h5 | Bin 1792 -> 0 bytes .../incremental/data/2797394433445874430.h5 | Bin 1792 -> 0 bytes .../incremental/data/5397298052826288002.h5 | Bin 1792 -> 0 bytes .../incremental/data/9251772583352486736.h5 | Bin 1792 -> 0 bytes .../incremental/data/9588529898904111370.h5 | Bin 1792 -> 0 bytes .../full_results_186184445859680125.log | 2 + .../mo_coefficients_11108468745767898240.h5 | Bin 0 -> 6008 bytes .../mo_coefficients_12302033121268220169.h5 | Bin 0 -> 6008 bytes .../mo_coefficients_17394356582759548248.h5 | Bin 0 -> 6008 bytes .../mo_coefficients_2600216839378456203.h5 | Bin 0 -> 6008 bytes .../mo_coefficients_5890890681162092132.h5 | Bin 0 -> 6008 bytes .../mo_coefficients_6111460458637574675.h5 | Bin 0 -> 6008 bytes .../full_results_13242875561568846089.log | 2 + .../mo_coefficients_10812655104358564599.h5 | Bin 0 -> 6008 bytes .../mo_coefficients_11853639792081454977.h5 | Bin 0 -> 6008 bytes .../mo_coefficients_15243226043097436060.h5 | Bin 0 -> 6008 bytes .../mo_coefficients_17451674807088073059.h5 | Bin 0 -> 6008 bytes .../mo_coefficients_4449748808074939903.h5 | Bin 0 -> 6008 bytes .../mo_coefficients_5009688317217227478.h5 | Bin 0 -> 6008 bytes .../data/BeH2_STO3G_MIFNO_HBCI.json | 1 - .../tests/incremental/test_ifci_helper.py | 97 +++++ .../tests/incremental/test_mifno_helper.py | 39 +- .../toolboxes/molecular_computation/fno.py | 403 ++++++++++++++++++ .../integral_solver_pyscf.py | 37 +- .../molecular_computation/molecule.py | 26 +- .../molecular_computation/tests/test_fno.py | 101 +++++ .../tests/test_molecule.py | 4 + .../tests/test_trim_trivial_qubits.py | 10 + .../operators/trim_trivial_qubits.py | 20 +- .../post_processing/post_selection.py | 27 ++ 59 files changed, 2025 insertions(+), 246 deletions(-) create mode 100644 docs/source/docs/source/_static/img/tangelo_feature_overview.jpeg create mode 100644 tangelo/algorithms/projective/iqpe.py create mode 100644 tangelo/algorithms/projective/tests/test_iqpe.py rename tangelo/problem_decomposition/incremental/{mifno_helper.py => incremental_helper.py} (53%) delete mode 100644 tangelo/problem_decomposition/tests/incremental/data/1332907003284964215.h5 delete mode 100644 tangelo/problem_decomposition/tests/incremental/data/13910068485509107083.h5 delete mode 100644 tangelo/problem_decomposition/tests/incremental/data/2797394433445874430.h5 delete mode 100644 tangelo/problem_decomposition/tests/incremental/data/5397298052826288002.h5 delete mode 100644 tangelo/problem_decomposition/tests/incremental/data/9251772583352486736.h5 delete mode 100644 tangelo/problem_decomposition/tests/incremental/data/9588529898904111370.h5 create mode 100644 tangelo/problem_decomposition/tests/incremental/data/BeH2_CCPVDZ_MIFNO_HBCI/full_results_186184445859680125.log create mode 100644 tangelo/problem_decomposition/tests/incremental/data/BeH2_CCPVDZ_MIFNO_HBCI/mo_coefficients_11108468745767898240.h5 create mode 100644 tangelo/problem_decomposition/tests/incremental/data/BeH2_CCPVDZ_MIFNO_HBCI/mo_coefficients_12302033121268220169.h5 create mode 100644 tangelo/problem_decomposition/tests/incremental/data/BeH2_CCPVDZ_MIFNO_HBCI/mo_coefficients_17394356582759548248.h5 create mode 100644 tangelo/problem_decomposition/tests/incremental/data/BeH2_CCPVDZ_MIFNO_HBCI/mo_coefficients_2600216839378456203.h5 create mode 100644 tangelo/problem_decomposition/tests/incremental/data/BeH2_CCPVDZ_MIFNO_HBCI/mo_coefficients_5890890681162092132.h5 create mode 100644 tangelo/problem_decomposition/tests/incremental/data/BeH2_CCPVDZ_MIFNO_HBCI/mo_coefficients_6111460458637574675.h5 create mode 100644 tangelo/problem_decomposition/tests/incremental/data/BeH2_CCPVDZ_iFCI_HBCI/full_results_13242875561568846089.log create mode 100644 tangelo/problem_decomposition/tests/incremental/data/BeH2_CCPVDZ_iFCI_HBCI/mo_coefficients_10812655104358564599.h5 create mode 100644 tangelo/problem_decomposition/tests/incremental/data/BeH2_CCPVDZ_iFCI_HBCI/mo_coefficients_11853639792081454977.h5 create mode 100644 tangelo/problem_decomposition/tests/incremental/data/BeH2_CCPVDZ_iFCI_HBCI/mo_coefficients_15243226043097436060.h5 create mode 100644 tangelo/problem_decomposition/tests/incremental/data/BeH2_CCPVDZ_iFCI_HBCI/mo_coefficients_17451674807088073059.h5 create mode 100644 tangelo/problem_decomposition/tests/incremental/data/BeH2_CCPVDZ_iFCI_HBCI/mo_coefficients_4449748808074939903.h5 create mode 100644 tangelo/problem_decomposition/tests/incremental/data/BeH2_CCPVDZ_iFCI_HBCI/mo_coefficients_5009688317217227478.h5 delete mode 100644 tangelo/problem_decomposition/tests/incremental/data/BeH2_STO3G_MIFNO_HBCI.json create mode 100644 tangelo/problem_decomposition/tests/incremental/test_ifci_helper.py create mode 100644 tangelo/toolboxes/molecular_computation/fno.py create mode 100644 tangelo/toolboxes/molecular_computation/tests/test_fno.py diff --git a/README.rst b/README.rst index 6c6fbd649..f6243ac72 100644 --- a/README.rst +++ b/README.rst @@ -1,26 +1,28 @@ -|tangelo_logo| +.. raw:: html -.. |tangelo_logo| image:: ./docs/source/_static/img/tangelo_logo_gradient.png - :width: 600 - :alt: tangelo_logo +

+ tangelo_logo +

-|maintainer| |licence| |systems| |dev_branch| +.. raw:: html -.. - |build| +

+ + maintainer + + + license + + systems + + dev_branch + +

-.. |maintainer| image:: https://img.shields.io/badge/Maintainer-GoodChemistry-blue - :target: https://goodchemistry.com -.. |licence| image:: https://img.shields.io/badge/License-Apache_2.0-green - :target: https://github.com/goodchemistryco/Tangelo/blob/main/LICENSE -.. |systems| image:: https://img.shields.io/badge/OS-Linux%20MacOS%20Windows-7373e3 -.. |dev_branch| image:: https://img.shields.io/badge/DevBranch-develop-yellow .. |build| image:: https://github.com/goodchemistryco/Tangelo/actions/workflows/continuous_integration.yml/badge.svg :target: https://github.com/goodchemistryco/Tangelo/actions/workflows/continuous_integration.yml -Welcome ! - -Tangelo is an open-source Python package maintained by `Good Chemistry Company `_, focusing on the development of quantum chemistry simulation workflows on quantum computers. It was developed as an engine to accelerate research, and leverages other popular frameworks to harness the innovation in our field. +Tangelo is an open-source Python package maintained by `Good Chemistry Company `_, focusing on the development of quantum chemistry simulation workflows on quantum computers. It was developed as an engine to accelerate research, and takes advantage of other popular frameworks to harness the innovation in our field. ------------- @@ -28,6 +30,8 @@ Tangelo is an open-source Python package maintained by `Good Chemistry Company <

Tutorials +  ·  + Features  ·  Docs  ·  @@ -36,13 +40,13 @@ Tangelo is an open-source Python package maintained by `Good Chemistry Company < ------------- -This package provides a growing collection of algorithms and toolboxes, including problem decomposition, to support quantum algorithms R&D and the design of successful experiments on quantum devices. Tangelo is backend-agnostic, so that users can write code once and experiment with current and future platforms with minimal changes. Tangelo is capable to perform quantum experiments that led to publications in scientific journals, co-authored by professionals from the chemical industry and quantum hardware manufacturers. +This package provides a growing collection of algorithms and toolboxes to support quantum algorithms R&D and the design of successful experiments on quantum devices. Tangelo is backend-agnostic, which means users can write quantum algortihms once and run their calculations on current and future platforms with minimal changes. Tangelo is capable to perform quantum experiments that led to publications in scientific journals, co-authored by professionals from the chemical industry and quantum hardware manufacturers. -|workflow| +.. raw:: html -.. |workflow| image:: ./docs/source/_static/img/quantum_workflow.png - :width: 700 - :alt: tangelo_workflow +

+ tangelo_workflow +

.. |curve| image:: ./docs/source/_static/img/curve_dmet_qcc.png :width: 400 @@ -85,7 +89,7 @@ Optional dependencies: Quantum Simulators and Classical Quantum Chemistry ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ Tangelo enables users to target various backends. In particular, it integrates quantum circuit simulators such as ``qulacs``\ , ``qiskit``\ , ``cirq``, among others. We leave it to you to install the packages of your choice, and refer to their own documentation. Most packages can be installed through pip or conda easily. -Tangelo can be used without having a classical quantum chemistry package installed but many chemistry algorithms need one. The two quantum chemistry packages that are natively supported are `PySCF `_ and `Psi4 `_, which can be installed through pip or conda. It is possible to plug in your own `IntegralSolver `_ or pre-computed integrals too. +Tangelo can be used without having a classical quantum chemistry package installed but many chemistry algorithms need one. The two quantum chemistry packages that are natively supported are `PySCF `_ and `Psi4 `_, which can be installed through pip or conda. It is possible to plug in your own pre-computed integrals and other chemistry calculations done with the tools of your choice, or your own compute backend for executing quantum algorithms. 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z)~oZ1dJS(7Zq0gUIdzKd|*UX=}Pr^+MD? zFWT})mk1VU5D0>xp~ruBuS-H-Zk_pk9{&ISgqSysUzS(?O1d5taP&da1CuePJ+o** zl64qH7o+3az|0G+&n|6Gea^UGHtfcXT? z%B;Q1z|b60FL|3d-yrT6`LD4uwyY2)5+=Xre&4tad$$+HR>kl%bHwK z%Autxq}xmqq7Rts@6o#|Ov$jQp$N9VE`n>}vObn@^RE4>@;Outk7FD$YQ*4dCV2mpQmT&LF<&2j|&{_x-1 z{?DG*-v{pZqxRd#{5G$@9m{W*N)P!RO#BX`eg}}hUeu%KM^xkL=ps0P}YS$D0$@c0Uz?78S z8Kv7x;~y`Q(MyC@9N7)kxe^Vf8M9;q5nUl!COSpvPe$L6#=9v*BtvA1oOd1P!cv1< z4`b`^9~|?w*XC3i+Wu0_11NW28>vipiL!@i3eIUBvw*G(ZkT86ShMteO~E!4jdC|4 zffH}~&Q)+AUtnb9(?E|}seis#$K%R#JbOQc8_ih#0P4>BUjnQT9ygma*nHLiq54c_ zS>t zs%9$Sy>{82QIb!_bMC6}`%m+OzNb+e1INA)a=ZsE4T;%7bJ&M|(oa6mE;WDu#yZnb ll8*#m!Ys=G?Nq@>WZpam{~Y)i82%R&|NG~^b`O4z|1VQ@T0Q^( literal 0 HcmV?d00001 diff --git a/tangelo/_version.py b/tangelo/_version.py index 4284c37a4..a58fd0255 100644 --- a/tangelo/_version.py +++ b/tangelo/_version.py @@ -14,4 +14,4 @@ """ Define version number here. It is read in setup.py, and bumped automatically when using the new release Github action. """ -__version__ = "0.4.1" +__version__ = "0.4.2" diff --git a/tangelo/algorithms/projective/__init__.py b/tangelo/algorithms/projective/__init__.py index 6db96b66b..e83d338e3 100644 --- a/tangelo/algorithms/projective/__init__.py +++ b/tangelo/algorithms/projective/__init__.py @@ -13,3 +13,5 @@ # limitations under the License. from .quantum_imaginary_time import QITESolver +from .qpe import QPESolver +from .iqpe import IterativeQPESolver diff --git a/tangelo/algorithms/projective/iqpe.py b/tangelo/algorithms/projective/iqpe.py new file mode 100644 index 000000000..03ae9f00e --- /dev/null +++ b/tangelo/algorithms/projective/iqpe.py @@ -0,0 +1,297 @@ +# Copyright 2023 Good Chemistry Company. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +"""Implements the iterative Quantum Phase Estimation (iQPE) algorithm to solve +electronic structure calculations. + +Ref: + M. Dobsicek, G. Johansson, V. Shumeiko, and G. Wendin, Arbitrary Accuracy Iterative Quantum Phase + Estimation Algorithm using a Single Ancillary Qubit: A two-qubit benchmark, Phys. Rev. A 76, 030306(R) + (2007). +""" + +from typing import Optional, Union, List +from collections import Counter +from enum import Enum + +import numpy as np + +from tangelo import SecondQuantizedMolecule +from tangelo.linq import get_backend, Circuit, Gate, ClassicalControl, generate_applied_gates +from tangelo.toolboxes.operators import QubitOperator +from tangelo.toolboxes.qubit_mappings.mapping_transform import fermion_to_qubit_mapping +from tangelo.toolboxes.qubit_mappings.statevector_mapping import get_mapped_vector, vector_to_circuit, get_reference_circuit +import tangelo.toolboxes.unitary_generator as ugen +import tangelo.toolboxes.ansatz_generator as agen +from tangelo.toolboxes.post_processing.histogram import Histogram + + +class BuiltInUnitary(Enum): + """Enumeration of the ansatz circuits supported by iQPE.""" + TrotterSuzuki = ugen.TrotterSuzukiUnitary + CircuitUnitary = ugen.CircuitUnitary + + +class IterativeQPESolver: + r"""Solve the electronic structure problem for a molecular system by using + the iterative Quantum Phase Estimation (iQPE) algorithm. + + This algorithm evaluates the energy of a molecular system by performing + a series of controlled time-evolutions + + Users must first set the desired options of the iterative QPESolver object through the + __init__ method, and call the "build" method to build the underlying objects + (mean-field, hardware backend, unitary...). They are then able to call the + the simulate method. In particular, simulate + runs the iQPE algorithm, returning the optimal energy found by the most probable + measurement as a binary fraction. + + Attributes: + molecule (SecondQuantizedMolecule) : The molecular system. + qubit_mapping (str) : one of the supported qubit mapping identifiers. + unitary (Unitary) : one of the supported unitary evolutions. + backend_options (dict): parameters to build the underlying compute backend (simulator, etc). + simulate_options (dict): Options for fine-control of the simulator backend, including desired measurement results, etc. + penalty_terms (dict): parameters for penalty terms to append to target + qubit Hamiltonian (see penalty_terms for more details). + unitary_options (dict): parameters for the given ansatz (see given ansatz + file for details). + up_then_down (bool): change basis ordering putting all spin up orbitals + first, followed by all spin down. Default, False has alternating + spin up/down ordering. + qubit_hamiltonian (QubitOperator): The Hamiltonian expressed as a sum of products of Pauli matrices. + verbose (bool): Flag for iQPE verbosity. + projective_circuit (Circuit): A terminal circuit that projects into the correct space, always added to + the end of the unitary circuit. Could be measurement gates for example + ref_state (array or Circuit): The reference configuration to use. Replaces HF state + size_qpe_register (int): The number of iterations of single qubit iQPE to use for the calculation. + """ + + def __init__(self, opt_dict): + + default_backend_options = {"target": None, "n_shots": 1, "noise_model": None} + copt_dict = opt_dict.copy() + + self.molecule: Optional[SecondQuantizedMolecule] = copt_dict.pop("molecule", None) + self.qubit_mapping: str = copt_dict.pop("qubit_mapping", "jw") + self.unitary: ugen.Unitary = copt_dict.pop("unitary", BuiltInUnitary.TrotterSuzuki) + self.backend_options: dict = copt_dict.pop("backend_options", default_backend_options) + self.penalty_terms: Optional[dict] = copt_dict.pop("penalty_terms", None) + self.simulate_options: dict = copt_dict.pop("simulate_options", dict()) + self.unitary_options: dict = copt_dict.pop("unitary_options", dict()) + self.up_then_down: bool = copt_dict.pop("up_then_down", False) + self.qubit_hamiltonian: QubitOperator = copt_dict.pop("qubit_hamiltonian", None) + self.verbose: bool = copt_dict.pop("verbose", False) + self.projective_circuit: Circuit = copt_dict.pop("projective_circuit", None) + self.ref_state: Optional[Union[list, Circuit]] = copt_dict.pop("ref_state", None) + self.n_qpe_qubits: int = copt_dict.pop("size_qpe_register", 1) + + if len(copt_dict) > 0: + raise KeyError(f"The following keywords are not supported in {self.__class__.__name__}: \n {copt_dict.keys()}") + + # If nothing is provided raise an Error: + if not (bool(self.molecule) or bool(self.qubit_hamiltonian) or isinstance(self.unitary, (ugen.Unitary, Circuit))): + raise ValueError(f"A Molecule or a QubitOperator or a Unitary object/Circuit must be provided in {self.__class__.__name__}") + + # Raise error/warnings if input is not as expected. Only a single input + if (bool(self.molecule) and bool(self.qubit_hamiltonian)): + raise ValueError(f"Incompatible Options in {self.__class__.__name__}:" + "Only one of the following can be provided by user: molecule OR qubit Hamiltonian.") + if isinstance(self.unitary, (Circuit, ugen.Unitary)) and bool(self.qubit_hamiltonian): + raise ValueError(f"Incompatible Options in {self.__class__.__name__}:" + "Only one of the following can be provided by user: unitary OR qubit Hamiltonian.") + if isinstance(self.unitary, (Circuit, ugen.Unitary)) and bool(self.molecule): + raise Warning("The molecule is only being used to generate the reference state. The unitary is being used for the iQPE.") + + # Initialize the reference state circuit. + if self.ref_state is not None: + if isinstance(self.ref_state, Circuit): + self.reference_circuit = self.ref_state + else: + self.reference_circuit = vector_to_circuit(get_mapped_vector(self.ref_state, self.qubit_mapping, self.up_then_down)) + else: + if bool(self.molecule): + self.reference_circuit = get_reference_circuit(self.molecule.n_active_sos, + self.molecule.n_active_electrons, + self.qubit_mapping, + self.up_then_down, + self.molecule.spin) + else: + self.reference_circuit = Circuit() + + default_backend_options.update(self.backend_options) + self.backend_options = default_backend_options + self.builtin_unitary = set(BuiltInUnitary) + + def build(self): + """Build the underlying objects required to run the iQPE algorithm + afterwards. + """ + + if isinstance(self.unitary, Circuit): + self.unitary = ugen.CircuitUnitary(self.unitary, **self.unitary_options) + + # Building QPE with a molecule as input. + if self.molecule: + + # Compute qubit hamiltonian for the input molecular system + self.qubit_hamiltonian = fermion_to_qubit_mapping(fermion_operator=self.molecule.fermionic_hamiltonian, + mapping=self.qubit_mapping, + n_spinorbitals=self.molecule.n_active_sos, + n_electrons=self.molecule.n_active_electrons, + up_then_down=self.up_then_down, + spin=self.molecule.active_spin) + + if self.penalty_terms: + pen_ferm = agen.penalty_terms.combined_penalty(self.molecule.n_active_mos, self.penalty_terms) + pen_qubit = fermion_to_qubit_mapping(fermion_operator=pen_ferm, + mapping=self.qubit_mapping, + n_spinorbitals=self.molecule.n_active_sos, + n_electrons=self.molecule.n_active_electrons, + up_then_down=self.up_then_down, + spin=self.molecule.active_spin) + self.qubit_hamiltonian += pen_qubit + + if isinstance(self.unitary, BuiltInUnitary): + self.unitary = self.unitary.value(self.qubit_hamiltonian, **self.unitary_options) + elif not isinstance(self.unitary, ugen.Unitary): + raise TypeError("Invalid ansatz dataype. Expecting a custom Unitary (Unitary class).") + + # Quantum circuit simulation backend options + self.backend = get_backend(**self.backend_options) + + # Determine where to place QPE ancilla qubit index + self.n_state, self.n_ancilla = self.unitary.qubit_indices() + self.qft_qubit = max(list(self.n_state)+list(self.n_ancilla)) + 1 + + self.cfunc = IterativeQPEControl(self.n_qpe_qubits, self.qft_qubit, self.unitary) + self.circuit = Circuit(self.reference_circuit._gates+[Gate("CMEASURE", self.qft_qubit)], + cmeasure_control=self.cfunc, n_qubits=self.qft_qubit+1) + + def simulate(self): + """Run the iQPE circuit. Return the energy of the most probable bitstring + + Attributes: + bitstring (str): The most probable bitstring. + histogram (Histogram): The full Histogram of measurements on the iQPE ancilla qubit representing energies. + qpe_freqs (dict): The dictionary of measurements on the iQPE ancilla qubit. + freqs (dict): The full dictionary of measurements on all qubits. + + Returns: + float: The energy of the most probable bitstring measured during iQPE. + """ + + if not (self.unitary and self.backend): + raise RuntimeError(f"No unitary or hardware backend built. Have you called {self.__class__.__name__}.build ?") + + self.freqs, _ = self.backend.simulate(self.circuit) + self.histogram = Histogram(self.freqs) + self.histogram.remove_qubit_indices(*(self.n_state+self.n_ancilla)) + qpe_counts = Counter(self.cfunc.measurements[:self.backend.n_shots]) + self.qpe_freqs = {key[::-1]: value/self.backend.n_shots for key, value in qpe_counts.items()} + self.bitstring = max(self.qpe_freqs.items(), key=lambda x: x[1])[0] + + return self.energy_estimation(self.bitstring) + + def get_resources(self): + """Estimate the resources required by iQPE, with the current unitary. This + assumes "build" has been run, as it requires the circuit and the + qubit Hamiltonian. Return information that pertains to the user, for the + purpose of running an experiment on a classical simulator or a quantum + device. + """ + + resources = dict() + + # If the attribute of the applied_gates has been populated, use the exact resources else approximate the iQPE circuit + circuit = Circuit(self.circuit.applied_gates) if self.circuit.applied_gates else Circuit(generate_applied_gates(self.circuit)) + resources["applied_circuit_width"] = circuit.width + resources["applied_circuit_depth"] = circuit.depth() + resources["applied_circuit_2qubit_gates"] = circuit.counts_n_qubit.get(2, 0) + return resources + + def energy_estimation(self, bitstring): + """Estimate energy using the calculated frequency dictionary. + + Args: + bitstring (str): The bitstring to evaluate the energy of in base 2. + + Returns: + float: Energy of the given bitstring + """ + + return sum([0.5**(i+1) for i, b in enumerate(bitstring) if b == "1"]) + + +class IterativeQPEControl(ClassicalControl): + def __init__(self, n_bits: int, qft_qubit: int, u: ugen.Unitary): + """Iterative QPE with n_bits""" + self.n_bits: int = n_bits + self.bitplace: int = n_bits + self.phase: float = 0 + self.measurements: List[str] = [""] + self.energies: List[float] = [0.] + self.n_runs: int = 0 + self.qft_qubit: int = qft_qubit + self.unitary: ugen.Unitary = u + self.started: bool = False + + def return_gates(self, measurement) -> List[Gate]: + """Return a list of gates based on the measurement outcome for the next step in iQPE. + + Each measurement updates the current phase correction and returns a list of gates that + implements the next controlled time-evolution along with the phase correction to determine + the next bit value. + + Args: + measurement (str): "1" or "0" + + Returns: + List[Gate]: The next gates to apply to the circuit + """ + # Ignore the first measurement as it is always 0 and meaningless. + if self.started: + self.measurements[self.n_runs] += measurement + self.energies[self.n_runs] += int(measurement)/2**self.bitplace + else: + self.started = True + + if self.bitplace > 0: + # Update phase and determine reset gates + if measurement == "1": + self.phase += 1/2**(self.bitplace) + reset_to_zero = [Gate("X", self.qft_qubit)] + else: + reset_to_zero = [] + + # Decrease bitplace and apply next phase estimation + self.bitplace -= 1 + phase_correction = [Gate("PHASE", self.qft_qubit, parameter=-np.pi*self.phase*2**(self.bitplace))] + gates = reset_to_zero + [Gate("H", self.qft_qubit)] + phase_correction + gates += self.unitary.build_circuit(2**(self.bitplace), self.qft_qubit)._gates + [Gate("H", self.qft_qubit)] + return gates + [Gate("CMEASURE", self.qft_qubit)] + else: + return [] + + def finalize(self): + """Called from simulator after all gates have been called. + + Reinitialize all variables and store measurements and energies from the current iQPE run. + """ + self.bitplace = self.n_bits + self.phase = 0 + self.n_runs += 1 + self.measurements += [""] + self.energies += [0.] + self.started = False diff --git a/tangelo/algorithms/projective/qpe.py b/tangelo/algorithms/projective/qpe.py index db78fc208..0a754a7f7 100644 --- a/tangelo/algorithms/projective/qpe.py +++ b/tangelo/algorithms/projective/qpe.py @@ -94,10 +94,17 @@ def __init__(self, opt_dict): if len(copt_dict) > 0: raise KeyError(f"The following keywords are not supported in {self.__class__.__name__}: \n {copt_dict.keys()}") + # If nothing is provided raise and Error: + if not (bool(self.molecule) or bool(self.qubit_hamiltonian) or isinstance(self.unitary, (unitary.Unitary, Circuit))): + raise ValueError(f"A Molecule or a QubitOperator or a Unitary object/Circuit must be provided in {self.__class__.__name__}") + # Raise error/warnings if input is not as expected. Only a single input - # must be provided to avoid conflicts. - if not (bool(self.molecule) ^ bool(self.qubit_hamiltonian)): - raise ValueError(f"A molecule OR qubit Hamiltonian object must be provided when instantiating {self.__class__.__name__}.") + if (bool(self.molecule) and bool(self.qubit_hamiltonian)): + raise ValueError(f"Both a molecule and qubit Hamiltonian can not be provided when instantiating {self.__class__.__name__}.") + if isinstance(self.unitary, Circuit) and bool(self.qubit_hamiltonian): + raise ValueError(f"Both a qubit Hamiltonian and a circuit defining the unitary can not be provided in {self.__class__.__name__}.") + if isinstance(self.unitary, (Circuit, unitary.Unitary)) and bool(self.molecule): + raise Warning("The molecule is only being used to generate the reference state. The unitary is being used for the QPE.") if self.ref_state is not None: if isinstance(self.ref_state, Circuit): @@ -150,7 +157,7 @@ def build(self): if isinstance(self.unitary, BuiltInUnitary): self.unitary = self.unitary.value(self.qubit_hamiltonian, **self.unitary_options) elif not isinstance(self.unitary, unitary.Unitary): - raise TypeError(f"Invalid ansatz dataype. Expecting a custom Unitary (Unitary class).") + raise TypeError("Invalid ansatz dataype. Expecting a custom Unitary (Unitary class).") # Quantum circuit simulation backend options self.backend = get_backend(**self.backend_options) diff --git a/tangelo/algorithms/projective/tests/test_iqpe.py b/tangelo/algorithms/projective/tests/test_iqpe.py new file mode 100644 index 000000000..e6fc4c92b --- /dev/null +++ b/tangelo/algorithms/projective/tests/test_iqpe.py @@ -0,0 +1,138 @@ +# Copyright 2023 Good Chemsitry Company. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +import unittest + +import numpy as np +from openfermion import get_sparse_operator + +from tangelo.helpers.utils import installed_backends +from tangelo.algorithms.projective.iqpe import IterativeQPESolver +from tangelo.toolboxes.ansatz_generator.ansatz_utils import trotterize +from tangelo.toolboxes.operators import QubitOperator +from tangelo.molecule_library import mol_H2_sto3g +from tangelo.linq.helpers.circuits.statevector import StateVector + + +class IterativeQPESolverTest(unittest.TestCase): + + def test_instantiation(self): + """Try instantiating IterativeQPESolver with basic input.""" + + options = {"molecule": mol_H2_sto3g, "qubit_mapping": "jw"} + IterativeQPESolver(options) + + def test_instantiation_incorrect_keyword(self): + """Instantiating with an incorrect keyword should return an error """ + + options = {"molecule": mol_H2_sto3g, "qubit_mapping": "jw", "dummy": True} + self.assertRaises(KeyError, IterativeQPESolver, options) + + def test_instantiation_missing_molecule(self): + """Instantiating with no molecule should return an error.""" + + options = {"qubit_mapping": "jw"} + self.assertRaises(ValueError, IterativeQPESolver, options) + + @unittest.skipIf("qulacs" not in installed_backends, "Test Skipped: Backend not available \n") + def test_simulate_h2(self): + """Run iQPE on H2 molecule, with scbk qubit mapping and exact simulator with the approximate initial state + """ + + iqpe_options = {"molecule": mol_H2_sto3g, "qubit_mapping": "scbk", "up_then_down": True, "size_qpe_register": 7, + "backend_options": {"target": "qulacs", "n_shots": 20}, "unitary_options": {"time": 2*np.pi, "n_trotter_steps": 1, + "n_steps_method": "repeat", "trotter_order": 4}} + iqpe_solver = IterativeQPESolver(iqpe_options) + iqpe_solver.build() + + iqpe_solver.simulate() + + # Use the highest probability circuit which is about 0.5. Will fail ~1 in every 2^20 times. + max_prob_key = max(iqpe_solver.circuit.success_probabilities, key=iqpe_solver.circuit.success_probabilities.get) + self.assertAlmostEqual(iqpe_solver.energy_estimation(max_prob_key[::-1]), 0.14, delta=1e-2) + + @unittest.skipIf("qulacs" not in installed_backends, "Test Skipped: Backend not available \n") + def test_circuit_input(self): + """Run iQPE on a qubit Hamiltonian, providing only the Trotter circuit and the exact initial state. + """ + + # Generate qubit operator with state 9 having eigenvalue 0.25 + qu_op = (QubitOperator("X0 X1", 0.125) + QubitOperator("Y1 Y2", 0.125) + QubitOperator("Z2 Z3", 0.125)) + + ham_mat = get_sparse_operator(qu_op.to_openfermion()).toarray() + e, wavefunction = np.linalg.eigh(ham_mat) + + sv = StateVector(wavefunction[:, 9], order="lsq_first") + ref_circ = sv.initializing_circuit() + + unit_circ = trotterize(qu_op, -2*np.pi, 2, 4, True) + + # Test supplying circuit and applying iQPE controls to only gates marked as variational + iqpe_options = {"unitary": unit_circ, "size_qpe_register": 3, "ref_state": ref_circ, + "backend_options": {"target": "qulacs", "n_shots": 1}, "unitary_options": {"control_method": "variational"}} + iqpe_solver = IterativeQPESolver(iqpe_options) + iqpe_solver.build() + + energy = iqpe_solver.simulate() + + self.assertAlmostEqual(energy, 0.125, delta=1e-3) + + # Test supplying circuit with iQPE controls added to every gate. + iqpe_options = {"unitary": unit_circ, "size_qpe_register": 3, "ref_state": ref_circ, + "backend_options": {"target": "qulacs", "n_shots": 1}, "unitary_options": {"control_method": "all"}} + iqpe_solver = IterativeQPESolver(iqpe_options) + iqpe_solver.build() + + energy = iqpe_solver.simulate() + + self.assertAlmostEqual(energy, 0.125, delta=1e-3) + + def test_qubit_hamiltonian_input(self): + """Test with qubit hamiltonian input.""" + + # Generate qubit operator with state 9 having eigenvalue 0.25 + qu_op = (QubitOperator("X0 X1", 0.125) + QubitOperator("Y1 Y2", 0.125) + QubitOperator("Z2 Z3", 0.125) + + QubitOperator("", 0.125)) + + ham_mat = get_sparse_operator(qu_op.to_openfermion()).toarray() + _, wavefunction = np.linalg.eigh(ham_mat) + + sv = StateVector(wavefunction[:, 9], order="lsq_first") + init_circ = sv.initializing_circuit() + init_circ.simplify() + + iqpe = IterativeQPESolver({"qubit_hamiltonian": qu_op, "size_qpe_register": 2, "ref_state": init_circ, + "backend_options": {"noise_model": None, "target": "cirq"}, + "unitary_options": {"time": -2*np.pi, "n_trotter_steps": 1, + "n_steps_method": "repeat", "trotter_order": 4}}) + iqpe.build() + + # Test that get_resources returns expected results before running the simulation. + # And the number of two qubit gates is the same as after the simulation. + resources = iqpe.get_resources() + self.assertEqual(resources["applied_circuit_width"], 5) + two_qubit_gates_before = resources["applied_circuit_2qubit_gates"] + + # Simulate and obtain energy estimation. + energy = iqpe.simulate() + self.assertAlmostEqual(energy, 0.25, delta=1.e-5) + + # Test that get_resources returns expected results after running the simulation. + resources = iqpe.get_resources() + self.assertEqual(resources["applied_circuit_width"], 5) + self.assertEqual(resources["applied_circuit_2qubit_gates"], two_qubit_gates_before) + + +if __name__ == "__main__": + unittest.main() diff --git a/tangelo/algorithms/projective/tests/test_qpe.py b/tangelo/algorithms/projective/tests/test_qpe.py index 5925ecfba..63d93ea8b 100644 --- a/tangelo/algorithms/projective/tests/test_qpe.py +++ b/tangelo/algorithms/projective/tests/test_qpe.py @@ -76,7 +76,7 @@ def test_simulate_h2_circuit(self): "n_electrons": mol_H2_sto3g.n_active_electrons}) # Test supplying circuit and applying QPE controls to only gates marked as variational - qpe_options = {"qubit_hamiltonian": qu_op, "unitary": unit_circ, "size_qpe_register": 8, "ref_state": ref_circ, + qpe_options = {"unitary": unit_circ, "size_qpe_register": 8, "ref_state": ref_circ, "backend_options": {"target": "qulacs"}, "unitary_options": {"control_method": "variational"}} qpe_solver = QPESolver(qpe_options) qpe_solver.build() @@ -86,7 +86,7 @@ def test_simulate_h2_circuit(self): self.assertAlmostEqual(energy, -(-1.13727-qu_op.constant), delta=1e-3) # Test supplying circuit with QPE controls added to every gate. - qpe_options = {"qubit_hamiltonian": qu_op, "unitary": unit_circ, "size_qpe_register": 8, "ref_state": ref_circ, + qpe_options = {"unitary": unit_circ, "size_qpe_register": 8, "ref_state": ref_circ, "backend_options": {"target": "qulacs"}, "unitary_options": {"control_method": "all"}} qpe_solver = QPESolver(qpe_options) qpe_solver.build() diff --git a/tangelo/algorithms/variational/vqe_solver.py b/tangelo/algorithms/variational/vqe_solver.py index c39af0b84..a97f4df62 100644 --- a/tangelo/algorithms/variational/vqe_solver.py +++ b/tangelo/algorithms/variational/vqe_solver.py @@ -171,9 +171,7 @@ def __init__(self, opt_dict): self.energies = list() def build(self): - """Build the underlying objects required to run the VQE algorithm - afterwards. - """ + """Build the underlying objects required to run the VQE algorithm afterwards.""" if isinstance(self.ansatz, Circuit): self.ansatz = agen.VariationalCircuitAnsatz(self.ansatz) @@ -251,6 +249,7 @@ def simulate(self): """Run the VQE algorithm, using the ansatz, classical optimizer, initial parameters and hardware backend built in the build method. """ + if not (self.ansatz and self.backend): raise RuntimeError("No ansatz circuit or hardware backend built. Have you called VQESolver.build ?") @@ -265,6 +264,7 @@ def simulate(self): self.optimal_circuit = self.reference_circuit+self.ansatz.circuit if self.ref_state is not None else self.ansatz.circuit if self.projective_circuit: self.optimal_circuit += self.projective_circuit + return self.optimal_energy def get_resources(self): @@ -447,8 +447,12 @@ def get_rdm(self, var_params, resample=False, sum_spin=True, ref_state=Circuit() else: raise AttributeError("Need to run RDM calculation with savefrequencies=True") else: - qb_freq_dict = dict() - qb_expect_dict = dict() + qb_freq_dict, qb_expect_dict = dict(), dict() + + # Build state preparation circuit. If noiseless, simulate and save the statevector + prep_circuit = ref_state + self.ansatz.circuit + if self.backend_options.get("noise_model") is None: + _, sv = self.backend.simulate(prep_circuit, return_statevector=True) # Loop over each element of Hamiltonian (non-zero value) for key in self.molecule.fermionic_hamiltonian.terms: @@ -483,9 +487,20 @@ def get_rdm(self, var_params, resample=False, sum_spin=True, ref_state=Circuit() if qb_term not in qb_freq_dict: if resample: warnings.warn(f"Warning: rerunning circuit for missing qubit term {qb_term}") - basis_circuit = Circuit(measurement_basis_gates(qb_term)) - full_circuit = ref_state + self.ansatz.circuit + basis_circuit - qb_freq_dict[qb_term], _ = self.backend.simulate(full_circuit) + + basis_circuit = Circuit(measurement_basis_gates(qb_term), n_qubits=prep_circuit.width) + + # Noiseless simulation: reuse statevector. + if self.backend_options.get("noise_model") is None: + qb_freq_dict[qb_term], _ = self.backend.simulate(basis_circuit, initial_statevector=sv) + else: + # Simulate from scratch. Manually adding / removing measurement gates + # saves a lot of time with no relevant side effects + for g in basis_circuit: + prep_circuit.add_gate(g) + qb_freq_dict[qb_term], _ = self.backend.simulate(prep_circuit) + prep_circuit._gates = prep_circuit._gates[:-len(basis_circuit) or None] + if resample: if qb_term not in resampled_expect_dict: resampled_freq_dict = get_resampled_frequencies(qb_freq_dict[qb_term], self.backend.n_shots) @@ -566,8 +581,12 @@ def get_rdm_uhf(self, var_params, resample=False, ref_state=Circuit()): else: raise AttributeError("Need to run RDM calculation with savefrequencies=True") else: - qb_freq_dict = dict() - qb_expect_dict = dict() + qb_freq_dict, qb_expect_dict = dict(), dict() + + # Build state preparation circuit. If noiseless, simulate and save the statevector + prep_circuit = ref_state + self.ansatz.circuit + if self.backend_options.get("noise_model") is None: + _, sv = self.backend.simulate(prep_circuit, return_statevector=True) # Loop over each element of Hamiltonian (non-zero value) for key in self.molecule.fermionic_hamiltonian.terms: @@ -608,9 +627,19 @@ def get_rdm_uhf(self, var_params, resample=False, ref_state=Circuit()): if qb_term not in qb_freq_dict: if resample: warnings.warn(f"Warning: rerunning circuit for missing qubit term {qb_term}") - basis_circuit = Circuit(measurement_basis_gates(qb_term)) - full_circuit = ref_state + self.ansatz.circuit + basis_circuit - qb_freq_dict[qb_term], _ = self.backend.simulate(full_circuit) + basis_circuit = Circuit(measurement_basis_gates(qb_term), n_qubits=prep_circuit.width) + + # Noiseless simulation: reuse statevector. + if self.backend_options.get("noise_model") is None: + qb_freq_dict[qb_term], _ = self.backend.simulate(basis_circuit, initial_statevector=sv) + else: + # Simulate from scratch. Manually adding / removing measurement gates + # saves a lot of time with no relevant side effects + for g in basis_circuit: + prep_circuit.add_gate(g) + qb_freq_dict[qb_term], _ = self.backend.simulate(prep_circuit) + prep_circuit._gates = prep_circuit._gates[:-len(basis_circuit) or None] + if resample: if qb_term not in resampled_expect_dict: resampled_freq_dict = get_resampled_frequencies(qb_freq_dict[qb_term], self.backend.n_shots) diff --git a/tangelo/helpers/utils.py b/tangelo/helpers/utils.py index a77f01e31..d1447d8c9 100644 --- a/tangelo/helpers/utils.py +++ b/tangelo/helpers/utils.py @@ -76,6 +76,7 @@ def new_func(*args, **kwargs): all_backends = {"qulacs", "qiskit", "cirq", "braket", "projectq", "qdk", "pennylane", "sympy", "stim"} all_backends_simulator = {"qulacs", "qiskit", "cirq", "qdk"} sv_backends_simulator = {"qulacs", "qiskit", "cirq"} +cmeasure_backends_simulator = {"qulacs", "cirq"} symbolic_backends = {"sympy"} chem_backends = {"pyscf", "psi4"} clifford_backends_simulator = {"stim"} @@ -90,6 +91,7 @@ def new_func(*args, **kwargs): installed_sv_simulator = installed_backends & sv_backends_simulator installed_chem_backends = {p_id for p_id in chem_backends if is_package_installed(p_id)} installed_clifford_simulators = {p_id for p_id in clifford_backends_simulator if is_package_installed(p_id)} +installed_cmeasure_simulators = {p_id for p_id in cmeasure_backends_simulator if is_package_installed(p_id)} # Check if qulacs installed (better performance for tests). If not, defaults to cirq (always installed with openfermion) default_simulator = "qulacs" if "qulacs" in installed_sv_simulator else "cirq" diff --git a/tangelo/linq/__init__.py b/tangelo/linq/__init__.py index c826cad75..5a077d376 100644 --- a/tangelo/linq/__init__.py +++ b/tangelo/linq/__init__.py @@ -13,7 +13,7 @@ # limitations under the License. from .gate import * -from .circuit import Circuit, stack, remove_small_rotations, remove_redundant_gates, get_unitary_circuit_pieces +from .circuit import Circuit, stack, remove_small_rotations, remove_redundant_gates, get_unitary_circuit_pieces, ClassicalControl, generate_applied_gates from .translator import * from .simulator import get_backend from .target.backend import get_expectation_value_from_frequencies_oneterm diff --git a/tangelo/linq/circuit.py b/tangelo/linq/circuit.py index 47dff5d0a..d52235fc3 100644 --- a/tangelo/linq/circuit.py +++ b/tangelo/linq/circuit.py @@ -19,7 +19,9 @@ """ import copy -from typing import List, Tuple, Iterator +import abc +from typing import List, Tuple, Union, Set, Dict, Callable +import warnings import numpy as np from cirq.contrib.svg import SVGCircuit @@ -45,17 +47,19 @@ class Circuit: the example folder. """ - def __init__(self, gates: List[Gate] = None, n_qubits=None, name="no_name"): + def __init__(self, gates: List[Gate] = None, n_qubits=None, name="no_name", cmeasure_control=None): """Initialize gate list and internal variables depending on user input.""" self.name = name - self._gates = list() - self._qubits_simulated = n_qubits - self._qubit_indices = set() if not n_qubits else set(range(n_qubits)) - self._gate_counts = dict() - self._n_qubit_gate_counts = dict() - self._variational_gates = [] - self._probabilities = dict() + self._gates: List[Gate] = list() + self._qubits_simulated: Union[None, int] = n_qubits + self._qubit_indices: Set[int] = set() if not n_qubits else set(range(n_qubits)) + self._gate_counts: Dict[str, int] = dict() + self._n_qubit_gate_counts: Dict[int, int] = dict() + self._variational_gates: List[Gate] = [] + self._probabilities: Dict[str, float] = dict() + self._cmeasure_control: Union[Callable, ClassicalControl, None] = cmeasure_control + self._applied_gates: List[Gate] = [] if gates: _ = [self.add_gate(g) for g in gates] @@ -72,7 +76,7 @@ def __str__(self): def __add__(self, other): """Concatenate the list of instructions of two circuit objects into a - single one. + single new object. """ n_qubits = max(self.width, other.width) if self._qubits_simulated or other._qubits_simulated else None return Circuit(self._gates + other._gates, n_qubits=n_qubits) @@ -143,9 +147,9 @@ def is_variational(self): @property def is_mixed_state(self): """Assume circuit leads to a mixed state due to mid-circuit measurement - if any MEASURE gate was explicitly added by the user. + if any MEASURE or CMEASURE gate was explicitly added by the user. """ - return "MEASURE" in self.counts + return "MEASURE" in self.counts or "CMEASURE" in self.counts @property def success_probabilities(self): @@ -162,6 +166,19 @@ def success_probabilities(self): else: return self._probabilities + @property + def applied_gates(self): + """Returns the list of gates applied during the latest simulation of the circuit. + + If a CMEASURE gate is applied, the resulting circuit can be different from the _gates, + The CMEASURE or MEASURE gate will store its measurement result as the parameter. + + Example: circuit = Circuit([Gate("H", 0), Gate("CMEASURE", 0, {"0": Gate("X", 0) "1": []})]) + will have circuit.applied_gates = [Gate("H", 0), Gate("CMEASURE", 0, parameter="0"), Gate("X", 1)] or + circuit.applied_gates = [Gate("H", 0), Gate("CMEASURE", 0, parameter="1")] + """ + return self._applied_gates if "CMEASURE" in self.counts else self._gates + def draw(self): """Method to output a prettier version of the circuit for use in jupyter notebooks that uses cirq SVGCircuit""" # circular import @@ -173,7 +190,7 @@ def draw(self): def copy(self): """Return a deepcopy of circuit""" - return Circuit(copy.deepcopy(self._gates), n_qubits=self._qubits_simulated, name=self.name) + return Circuit(copy.deepcopy(self._gates), n_qubits=self._qubits_simulated, name=self.name, cmeasure_control=copy.deepcopy(self._cmeasure_control)) def add_gate(self, g): """Add a new gate to a circuit object and update other fields of the @@ -262,7 +279,7 @@ def reindex_qubits(self, new_indices): """ if len(new_indices) != len(self._qubit_indices): - raise ValueError(f"The number of indices does not match the length of self._qubit_indices") + raise ValueError("The number of indices does not match the length of self._qubit_indices") qubits_in_use = self._qubit_indices mapping = {i: j for i, j in zip(qubits_in_use, new_indices)} @@ -291,10 +308,13 @@ def get_entangled_indices(self): return entangled_indices - def split(self): + def split(self, trim_qubits=True): """ Split a circuit featuring unentangled qubit subsets into as many circuit objects. Each circuit only contains the gate operations targeting the qubit indices in its subsets. + Args: + trim_qubits (bool): Trim qubits on each circuit object and reindex to lowest value, Default: True + Returns: list of Circuit: list of resulting circuits """ @@ -308,9 +328,10 @@ def split(self): separate_circuits[i].add_gate(g) break - # Trim unnecessary indices in the new circuits - for c in separate_circuits: - c.trim_qubits() + if trim_qubits: + # Trim unnecessary indices in the new circuits + for c in separate_circuits: + c.trim_qubits() return separate_circuits def stack(self, *other_circuits): @@ -392,6 +413,20 @@ def simplify(self, max_cycles=100, param_threshold=1e-3, remove_qubits=False): remove_qubits=remove_qubits) self.__dict__ = opt_circuit.__dict__ + def controlled_measurement_op(self, measure): + """Call the object self._cmeasure_control and return the next circuit to apply.""" + if callable(self._cmeasure_control): + return Circuit(self._cmeasure_control(measure), n_qubits=self.width) + elif isinstance(self._cmeasure_control, ClassicalControl): + return Circuit(self._cmeasure_control.return_gates(measure), n_qubits=self.width) + else: + raise TypeError(f"cmeasure_control must either be a function or an instance of {ClassicalControl}") + + def finalize_cmeasure_control(self): + """Call the finalize method in cmeasure_control""" + if isinstance(self._cmeasure_control, ClassicalControl): + self._cmeasure_control.finalize() + def stack(*circuits): """ Take list of circuits as input, and stack them (e.g concatenate them along the @@ -598,15 +633,120 @@ def get_unitary_circuit_pieces(circuit: Circuit) -> Tuple[List[Circuit], List[in """ n_qubits = circuit.width - circuits, gates, measure_qubits = list(), list(), list() + circuits, gates, measure_qubits, cmeasure_flags = list(), list(), list(), list() for g in circuit: - if g.name != "MEASURE": + if g.name not in ("MEASURE", "CMEASURE"): gates += [Gate(g.name, g.target, g.control, g.parameter, g.is_variational)] else: circuits += [Circuit(copy.deepcopy(gates), n_qubits=n_qubits)] measure_qubits += [g.target[0]] + cmeasure_flags += [None] if g.name == "MEASURE" else [g.parameter] gates = list() circuits += [Circuit(copy.deepcopy(gates), n_qubits=n_qubits)] - return circuits, measure_qubits + return circuits, measure_qubits, cmeasure_flags + + +class ClassicalControl(abc.ABC): + def __init__(self): + """instantiate classical control operations""" + + @abc.abstractmethod + def return_gates(self, measurement) -> List[Gate]: + """Return the list of gates based on the measurement outcome. + + Args: + measurement (str): "1" or "0" + qubit (int): The qubit index + + Returns: + List[Gate]: The next gates to apply to the circuit + """ + + @abc.abstractmethod + def finalize(self): + """Called from simulator after all gates have been called. + + Can be used to reinitialize variables for the next run + and store results. + """ + + +def generate_applied_gates(source_circuit: Circuit, desired_meas_result=None) -> List[Gate]: + """Generate the applied gates of a Circuit without explicitly simulating. + + Useful to determine the resources required for a circuit with measurement controlled operations given certain + measurement outcomes. + + Note: Measurement outcomes with zero probability can not be screened. + + Args: + source_circuit (Circuit): A circuit in the abstract format to be simulated with + the classical control function called. + desired_meas_result (str): The binary string of the desired measurement. + Must have the same length as the number of CMEASURE+MEASURE gates in source_circuit + """ + + circuit = source_circuit.copy() + n_cmeas = circuit.counts.get("CMEASURE", 0) + if n_cmeas == 0: + warnings.warn("The supplied circuit does not contain CMEASURE gates." + "This function will not modify the applied_gates attribute.") + return + + applied_gates = [] + dmeas = None if not desired_meas_result else list(desired_meas_result) + measurements = "" + + # Break circuit into pieces that do not include CMEASURE or MEASURE gates + unitary_circuits, qubits, cmeasure_flags = get_unitary_circuit_pieces(circuit) + # Generate list of circuits that are extended by previous CMEASURE operations + precirc = [Circuit()]*len(unitary_circuits) + + while len(unitary_circuits) > 1: + c = precirc[0]+unitary_circuits[0] + applied_gates += c._gates + + # Perform measurement. + measure = dmeas[0] if desired_meas_result else "1" + measurements += measure + if desired_meas_result: + del dmeas[0] + + # If a CMEASURE has occurred + if cmeasure_flags[0] is not None: + applied_gates += [Gate("CMEASURE", qubits[0], parameter=measure)] + if isinstance(cmeasure_flags[0], str): + newcirc = circuit.controlled_measurement_op(measure) + elif isinstance(cmeasure_flags[0], dict): + newcirc = Circuit(cmeasure_flags[0][measure], n_qubits=circuit.width) + new_unitary_circuits, new_qubits, new_cmeasure_flags = get_unitary_circuit_pieces(newcirc) + + # No classical control + else: + applied_gates += [Gate("MEASURE", qubits[0], parameter=measure)] + new_unitary_circuits = [Circuit(n_qubits=circuit.width)] + new_qubits = [] + new_cmeasure_flags = [] + + # Remove circuits, measurements and corresponding qubits that have been applied. + del unitary_circuits[0] + del qubits[0] + del cmeasure_flags[0] + del precirc[0] + precirc[0] = new_unitary_circuits[-1] + precirc[0] + + # If new_unitary_circuits includes MEASURE or CMEASURE Gates, the number of unitary_circuits grows. + if len(new_unitary_circuits) > 1: + unitary_circuits = new_unitary_circuits[:-1] + unitary_circuits + qubits = new_qubits + qubits + cmeasure_flags = new_cmeasure_flags + cmeasure_flags + precirc = [Circuit()]*len(qubits) + precirc + + # No more MEASURE or CMEASURE gates are present, run final unitary circuit segment and set attributes + final_circuit = precirc[0] + unitary_circuits[-1] + # Call the finalize method of ClassicalControl, used to reset variables, perform computation etc. + circuit.finalize_cmeasure_control() + + return applied_gates + final_circuit._gates diff --git a/tangelo/linq/qpu_connection/ibm_connection.py b/tangelo/linq/qpu_connection/ibm_connection.py index dc894590d..9dd010e73 100644 --- a/tangelo/linq/qpu_connection/ibm_connection.py +++ b/tangelo/linq/qpu_connection/ibm_connection.py @@ -45,7 +45,7 @@ def get_backend_info(self): """ Return configuration information for each device found on the service """ return {b.name: b.configuration() for b in self.service.backends()} - def job_submit(self, program, backend_name, n_shots, circuits, operators=None, runtime_options=None): + def job_submit(self, program, backend_name, n_shots, circuits, operators=None, runtime_options=None, instance=None): """ Submit job, return job ID. Args: @@ -55,13 +55,14 @@ def job_submit(self, program, backend_name, n_shots, circuits, operators=None, r circuits (Circuit | List[Circuit]): Tangelo circuit(s) operators (QubitOperator | List[QubitOperator]) : Optional, qubit operators for computing expectation values runtime_options (dict): Optional, extra keyword arguments for options supported in qiskit-runtime. + instance (str): Optional, desired IBM service instance in the "hub/group/project" format. Default is likely to send to "ibm-q/open/main" Returns: str: string representing the job id """ # Set up options and intermediary Qiskit runtime objects - backend = self.service.backend(backend_name) + backend = self.service.backend(backend_name, instance=instance) session = Session(service=self.service, backend=backend) if runtime_options is None: diff --git a/tangelo/linq/target/backend.py b/tangelo/linq/target/backend.py index 3ea70864c..2349ee886 100644 --- a/tangelo/linq/target/backend.py +++ b/tangelo/linq/target/backend.py @@ -110,7 +110,7 @@ def get_variance_from_frequencies_oneterm(term, frequencies): return variance_term -def collapse_statevector_to_desired_measurement(statevector, qubit, result, order="lsq_first"): +def collapse_statevector_to_desired_measurement(statevector, qubit, result, order="lsq_first", ignore_zero_prob=False): """Take 0 or 1 part of a statevector for a given qubit and return a normalized statevector and probability. Args: @@ -118,6 +118,7 @@ def collapse_statevector_to_desired_measurement(statevector, qubit, result, orde qubit (int): Index of target qubit to collapse in the desired classical state. result (int): 0 or 1. order (string): The qubit ordering of the statevector, lsq_first or msq_first. + ignore_zero_prob (bool): Default False, If True, return zero vector if probability is below 1.e-14 Returns: array: The collapsed and renormalized statevector. @@ -141,12 +142,14 @@ def collapse_statevector_to_desired_measurement(statevector, qubit, result, orde before_index_length = 2**qubit if order == "lsq_first" else 2**(n_qubits-1-qubit) after_index_length = 2**(n_qubits-1-qubit) if order == "lsq_first" else 2**qubit - sv_selected = np.reshape(statevector, (before_index_length, 2, after_index_length)) + sv_selected = np.reshape(statevector.copy(), (before_index_length, 2, after_index_length)) sv_selected[:, (result + 1) % 2, :] = 0 sv_selected = sv_selected.flatten() sqrt_probability = np.linalg.norm(sv_selected) if sqrt_probability < 1.e-14: + if ignore_zero_prob: + return sv_selected, sqrt_probability**2 raise ValueError(f"Probability of desired measurement={0} for qubit={qubit} is zero.") sv_selected = sv_selected/sqrt_probability # casting issue if inplace for probability 1 @@ -201,6 +204,8 @@ def simulate_circuit(self): if available. initial_statevector (list/array) : A valid statevector in the format supported by the target backend. + desired_meas_result (str): The binary string of the desired measurement. + Must have the same length as the number of MEASURE gates in source_circuit save_mid_circuit_meas (bool): Save mid-circuit measurement results to self.mid_circuit_meas_freqs. All measurements will be saved to self.all_frequencies, with keys of length (n_meas + n_qubits). @@ -252,9 +257,12 @@ def simulate(self, source_circuit, return_statevector=False, initial_statevector and requested by the user (if not, set to None). """ n_meas = source_circuit.counts.get("MEASURE", 0) + n_cmeas = source_circuit.counts.get("CMEASURE", 0) + if n_cmeas > 0: + save_mid_circuit_meas = True if desired_meas_result is not None: - if not isinstance(desired_meas_result, str) or len(desired_meas_result) != n_meas: + if not isinstance(desired_meas_result, str) or (len(desired_meas_result) != n_meas and n_cmeas == 0): raise ValueError("desired_meas result is not a string with the same length as the number of measurements " "in the circuit.") save_mid_circuit_meas = True @@ -264,7 +272,7 @@ def simulate(self, source_circuit, return_statevector=False, initial_statevector "is only valid for self.n_shots=1. The result is a mixed state otherwise, " f"but you requested n_shots={self.n_shots}.") elif source_circuit.is_mixed_state and not self.n_shots: - raise ValueError("Circuit contains MEASURE instruction, and is assumed to prepare a mixed state. " + raise ValueError("Circuit contains MEASURE or CMEASURE instruction, and is assumed to prepare a mixed state. " "Please set the n_shots attribute to an appropriate value.") if source_circuit.width == 0: @@ -285,16 +293,20 @@ def simulate(self, source_circuit, return_statevector=False, initial_statevector # For mid-circuit measurements post-process the result if save_mid_circuit_meas: # TODO: refactor to break a circular import. May involve by relocating get_xxx_oneterm functions - from tangelo.toolboxes.post_processing.post_selection import split_frequency_dict + from tangelo.toolboxes.post_processing.post_selection import split_frequency_dict, split_frequency_dict_for_last_n_digits (all_frequencies, statevector) = self.simulate_circuit(source_circuit, return_statevector=return_statevector, initial_statevector=initial_statevector, desired_meas_result=desired_meas_result, save_mid_circuit_meas=save_mid_circuit_meas) - self.mid_circuit_meas_freqs, frequencies = split_frequency_dict(all_frequencies, - list(range(n_meas)), - desired_measurement=desired_meas_result) + if n_cmeas == 0: + self.mid_circuit_meas_freqs, frequencies = split_frequency_dict(all_frequencies, + list(range(n_meas)), + desired_measurement=desired_meas_result) + else: + self.mid_circuit_meas_freqs, frequencies = split_frequency_dict_for_last_n_digits(all_frequencies, + source_circuit.width) return (frequencies, statevector) return self.simulate_circuit(source_circuit, @@ -691,20 +703,46 @@ def _int_to_binstr(self, i, n_qubits, use_ordering=True): return state_binstr if use_ordering and (self.statevector_order == "lsq_first") else state_binstr[::-1] - def collapse_statevector_to_desired_measurement(self, statevector, qubit, result): + def collapse_statevector_to_desired_measurement(self, statevector, qubit, result, ignore_zero_prob=False): """Take 0 or 1 part of a statevector for a given qubit and return a normalized statevector and probability. Args: statevector (array): The statevector for which the collapse to the desired qubit value is performed. qubit (int): The index of the qubit to collapse to the classical result. result (string): "0" or "1". + ignore_zero_prob (bool): If True, a vector of zeros is returned if the probability is zero. Default value set to False. Returns: array: the collapsed and renormalized statevector - float: the probability this occured + float: the probability this occurred. """ - return collapse_statevector_to_desired_measurement(statevector, qubit, result, self.backend_info()['statevector_order']) + return collapse_statevector_to_desired_measurement(statevector, qubit, result, self.backend_info()['statevector_order'], ignore_zero_prob) + + def perform_measurement(self, statevector, qubit, desired_meas_result=None): + """Perform a measurement and return the new statevector and the probability that measurement occurred + + Args: + statevector (array): The statevector to perform the measurement on. + qubit (int): The qubit to apply the measurement to + desired_meas_result (Union[int, None]): The desired measurement result, Default None + + Returns: + str: The result of the measurement + array: The measured and renormalized statevector + float: The probability this measurement occurred + """ + + if desired_meas_result: + new_sv, prob = self.collapse_statevector_to_desired_measurement(statevector, qubit, int(desired_meas_result)) + return desired_meas_result, new_sv, prob + else: + new_sv, prob = self.collapse_statevector_to_desired_measurement(statevector, qubit, 0, ignore_zero_prob=True) + if prob < np.random.random(): + new_sv, prob = self.collapse_statevector_to_desired_measurement(statevector, qubit, 1, ignore_zero_prob=True) + return "1", new_sv, prob + else: + return "0", new_sv, prob @staticmethod @abc.abstractmethod diff --git a/tangelo/linq/target/target_cirq.py b/tangelo/linq/target/target_cirq.py index 04813324c..7450b5603 100644 --- a/tangelo/linq/target/target_cirq.py +++ b/tangelo/linq/target/target_cirq.py @@ -16,7 +16,7 @@ import numpy as np -from tangelo.linq import Circuit, get_unitary_circuit_pieces +from tangelo.linq import Circuit, Gate, get_unitary_circuit_pieces from tangelo.linq.target.backend import Backend from tangelo.linq.translator import translate_circuit as translate_c from tangelo.linq.translator import translate_operator @@ -70,7 +70,15 @@ def simulate_circuit(self, source_circuit: Circuit, return_statevector=False, in and requested by the user (if not, set to None). """ n_meas = source_circuit.counts.get("MEASURE", 0) - # Only DensityMatrixSimulator handles noise well, can use Simulator, but it is slower + n_cmeas = source_circuit.counts.get("CMEASURE", 0) + + if self._noise_model and n_cmeas > 0: + raise NotImplementedError(f"{self.__class__.__name__} does not currently support measurement-controlled" + "gates with a noise model.") + + # Only DensityMatrixSimulator handles noise well, can use Simulator, but it is slower. + # When not saving mid-circuit measurements, the measurement operation can be converted to a noise channel + # such that the circuit can be simulated once and the density matrix sampled at the end. if self._noise_model or (source_circuit.is_mixed_state and not save_mid_circuit_meas): cirq_simulator = self.cirq.DensityMatrixSimulator(dtype=np.complex128) else: @@ -79,8 +87,116 @@ def simulate_circuit(self, source_circuit: Circuit, return_statevector=False, in # If requested, set initial state cirq_initial_statevector = np.asarray(initial_statevector, dtype=complex) if initial_statevector is not None else 0 + # If a CMEASURE (measurement-controlled) gate is present, use this branch for all cases. + # Can be refactored later if/when cirq supports classically controlled gates. + if n_cmeas > 0: + + self.all_frequencies = dict() + samples = dict() + n_shots = self.n_shots if self.n_shots is not None else 1 + n_qubits = source_circuit.width + indices = list(range(n_qubits)) + + for _ in range(n_shots): + + if initial_statevector is not None: + sv = cirq_initial_statevector + else: + sv = np.zeros(2**source_circuit.width) + sv[0] = 1 + success_probability = 1. + applied_gates = [] + dmeas = None if not desired_meas_result else list(desired_meas_result) + measurements = "" + + # Break circuit into pieces that do not include CMEASURE or MEASURE gates + unitary_circuits, qubits, cmeasure_flags = get_unitary_circuit_pieces(source_circuit) + # Generate list of circuits that are extended by previous CMEASURE operations + precirc = [Circuit()]*len(unitary_circuits) + + # CMEASURE operations can return gates that include CMEASURE operations. + # Example: repeat until success circuits. + # Therefore, the list of unitary_circuits can grow. Apply all unitary pieces and delete from list + # until all non-measurement circuits segments have been applied. + while len(unitary_circuits) > 1: + c = precirc[0]+unitary_circuits[0] + applied_gates += c._gates + + if c.size > 0: + translated_circuit = translate_c(c, "cirq", output_options={"save_measurements": True}) + job_sim = cirq_simulator.simulate(translated_circuit, initial_state=sv) + sv = job_sim.final_state_vector + + # Perform measurement. + desired_meas = dmeas[0] if desired_meas_result else None + measure, sv, cprob = self.perform_measurement(sv, qubits[0], desired_meas) + measurements += measure + success_probability *= cprob + if desired_meas_result: + del dmeas[0] + + # If a CMEASURE has occurred + if cmeasure_flags[0] is not None: + applied_gates += [Gate("CMEASURE", qubits[0], parameter=measure)] + if isinstance(cmeasure_flags[0], str): + newcirc = source_circuit.controlled_measurement_op(measure) + elif isinstance(cmeasure_flags[0], dict): + newcirc = Circuit(cmeasure_flags[0][measure], n_qubits=source_circuit.width) + new_unitary_circuits, new_qubits, new_cmeasure_flags = get_unitary_circuit_pieces(newcirc) + + # No classical control + else: + applied_gates += [Gate("MEASURE", qubits[0], parameter=measure)] + new_unitary_circuits = [Circuit(n_qubits=source_circuit.width)] + new_qubits = [] + new_cmeasure_flags = [] + + # Remove circuits, measurements and corresponding qubits that have been applied. + del unitary_circuits[0] + del qubits[0] + del cmeasure_flags[0] + del precirc[0] + precirc[0] = new_unitary_circuits[-1] + precirc[0] + + # If new_unitary_circuits includes MEASURE or CMEASURE Gates, the number of unitary_circuits + # grows. + if len(new_unitary_circuits) > 1: + unitary_circuits = new_unitary_circuits[:-1] + unitary_circuits + qubits = new_qubits + qubits + cmeasure_flags = new_cmeasure_flags + cmeasure_flags + precirc = [Circuit()]*len(qubits) + precirc + + # No more MEASURE or CMEASURE gates are present, run final unitary circuit segment and set attributes + final_circuit = precirc[0] + unitary_circuits[-1] + translated_circuit = translate_c(final_circuit, "cirq", output_options={"save_measurements": True}) + job_sim = cirq_simulator.simulate(translated_circuit, initial_state=sv) + + self._current_state = job_sim.final_state_vector + source_circuit._probabilities[measurements] = success_probability + source_circuit._applied_gates = applied_gates + final_circuit._gates + + # Update counts if n_shots are required + if self.n_shots is None: + frequencies = self._statevector_to_frequencies(self._current_state) + for meas, val in frequencies.items(): + self.all_frequencies[measurements + meas] = val + + # Obtain full dictionary of frequencies from the final statevector. + else: + isamples = self.cirq.sample_state_vector(self._current_state, indices, repetitions=1) + bitstr = measurements + "".join([str(int(q)) for q in isamples[0]]) + samples[bitstr] = samples.get(bitstr, 0) + 1 + + # Call the finalize method of ClassicalControl, used to reset variables, perform computation etc. + source_circuit.finalize_cmeasure_control() + + # Convert counts to frequencies + if self.n_shots: + self.all_frequencies = {k: v / self.n_shots for k, v in samples.items()} + frequencies = {k[:]: v / self.n_shots for k, v in samples.items()} + # Calculate final density matrix and sample from that for noisy simulation or simulating mixed states - if (self._noise_model or source_circuit.is_mixed_state) and not save_mid_circuit_meas: + elif (self._noise_model or source_circuit.is_mixed_state) and not save_mid_circuit_meas: translated_circuit = translate_c(source_circuit, "cirq", output_options={"noise_model": self._noise_model, "save_measurements": save_mid_circuit_meas}) # cirq.dephase_measurements changes measurement gates to Krauss operators so simulators @@ -94,7 +210,7 @@ def simulate_circuit(self, source_circuit: Circuit, return_statevector=False, in frequencies = {k: v / self.n_shots for k, v in Counter(samples).items()} # Run all shots at once and post-process to return measured frequencies on qubits only - elif save_mid_circuit_meas and not return_statevector and self.n_shots is not None: + elif save_mid_circuit_meas and not return_statevector and self.n_shots is not None and n_cmeas == 0: translated_circuit = translate_c(source_circuit, "cirq", output_options={"noise_model": self._noise_model, "save_measurements": True}) qubit_list = self.cirq.LineQubit.range(source_circuit.width) @@ -122,7 +238,7 @@ def simulate_circuit(self, source_circuit: Circuit, return_statevector=False, in sv = np.zeros(2**source_circuit.width) sv[0] = 1 - unitary_circuits, qubits = get_unitary_circuit_pieces(source_circuit) + unitary_circuits, qubits, _ = get_unitary_circuit_pieces(source_circuit) for i, circ in enumerate(unitary_circuits[:-1]): if circ.size > 0: diff --git a/tangelo/linq/target/target_qdk.py b/tangelo/linq/target/target_qdk.py index c4317c10e..3eebe5bac 100644 --- a/tangelo/linq/target/target_qdk.py +++ b/tangelo/linq/target/target_qdk.py @@ -59,6 +59,9 @@ def simulate_circuit(self, source_circuit: Circuit, return_statevector=False, in numpy.array: The statevector, if available for the target backend and requested by the user (if not, set to None). """ + if "CMEASURE" in source_circuit.counts: + raise NotImplementedError(f"{self.__class__.__name__} does not currently support CMEASURE operations.") + translated_circuit = translate_c(source_circuit, "qdk", output_options={"save_measurements": save_mid_circuit_meas}) with open('tmp_circuit.qs', 'w+') as f_out: f_out.write(translated_circuit) diff --git a/tangelo/linq/target/target_qiskit.py b/tangelo/linq/target/target_qiskit.py index c90dea50c..4ad13f81f 100644 --- a/tangelo/linq/target/target_qiskit.py +++ b/tangelo/linq/target/target_qiskit.py @@ -13,7 +13,6 @@ # limitations under the License. import math -from collections import Counter import numpy as np @@ -68,12 +67,15 @@ def simulate_circuit(self, source_circuit: Circuit, return_statevector=False, in """ def aer_backend_with_statevector(translated_circuit): "Generate AerSimulator backend and append save statevector instruction to translated_circuit" - backend = self.AerSimulator(method='statevector') + backend = self.AerSimulator(method='statevector', noise_model=qiskit_noise_model) translated_circuit = self.qiskit.transpile(translated_circuit, backend) translated_circuit.save_statevector() return backend, translated_circuit n_meas = source_circuit.counts.get("MEASURE", 0) + if "CMEASURE" in source_circuit.counts: + raise NotImplementedError(f"{self.__class__.__name__} does not currently support CMEASURE operations.") + qiskit_noise_model = get_qiskit_noise_model(self._noise_model) if self._noise_model else None def load_statevector(translated_circuit, initial_statevector): @@ -88,7 +90,7 @@ def load_statevector(translated_circuit, initial_statevector): def run_and_measure_one_shot(backend, translated_circuit): "Return statevector and mid-circuit measurement for one shot" - sim_results = backend.run(translated_circuit, noise_model=qiskit_noise_model, shots=1).result() + sim_results = backend.run(translated_circuit, shots=1).result() current_state = sim_results.get_statevector(translated_circuit) measure = next(iter(self.qiskit.result.marginal_counts(sim_results, indices=list(range(n_meas)), inplace=True).get_counts()))[::-1] return current_state, measure @@ -96,7 +98,7 @@ def run_and_measure_one_shot(backend, translated_circuit): if desired_meas_result is not None and not self._noise_model: # Split circuit into chunks between mid-circuit measurements. Simulate a chunk, collapse the statevector according # to the desired measurement and simulate the next chunk using this new statevector as input - unitary_circuits, qubits = get_unitary_circuit_pieces(source_circuit) + unitary_circuits, qubits, _ = get_unitary_circuit_pieces(source_circuit) else: translated_circuit = translate_c(source_circuit, "qiskit", output_options={"save_measurements": save_mid_circuit_meas}) diff --git a/tangelo/linq/target/target_qulacs.py b/tangelo/linq/target/target_qulacs.py index 7d5d6c1c7..349466d5a 100644 --- a/tangelo/linq/target/target_qulacs.py +++ b/tangelo/linq/target/target_qulacs.py @@ -18,7 +18,7 @@ import numpy as np -from tangelo.linq import Circuit, get_unitary_circuit_pieces +from tangelo.linq import Circuit, Gate, get_unitary_circuit_pieces from tangelo.linq.target.backend import Backend from tangelo.linq.translator import translate_circuit as translate_c from tangelo.linq.translator import translate_operator @@ -69,6 +69,7 @@ def simulate_circuit(self, source_circuit: Circuit, return_statevector=False, in "save_measurements": save_mid_circuit_meas}) n_meas = source_circuit.counts.get("MEASURE", 0) + n_cmeas = source_circuit.counts.get("CMEASURE", 0) # Initialize state on GPU if available and desired. Default to CPU otherwise. if ('QuantumStateGpu' in dir(self.qulacs)) and (int(os.getenv("QULACS_USE_GPU", 0)) != 0): @@ -80,8 +81,114 @@ def simulate_circuit(self, source_circuit: Circuit, return_statevector=False, in if initial_statevector is not None: state.load(initial_statevector) + # If a CMEASURE (measurement-controlled) gate is present, use this branch for all cases. + # Can be refactored later if/when cirq supports classically controlled gates. + if n_cmeas > 0: + + self.all_frequencies = dict() + samples = dict() + n_shots = self.n_shots if self.n_shots is not None else 1 + n_qubits = source_circuit.width + + for _ in range(n_shots): + + if initial_statevector is not None: + sv = initial_statevector + else: + sv = np.zeros(2**n_qubits) + sv[0] = 1. + success_probability = 1. + applied_gates = [] + dmeas = None if not desired_meas_result else list(desired_meas_result) + measurements = "" + + # Break circuit into pieces that do not include CMEASURE or MEASURE gates + unitary_circuits, qubits, cmeasure_flags = get_unitary_circuit_pieces(source_circuit) + # Generate list of circuits that are extended by previous CMEASURE operations + precirc = [Circuit()]*len(unitary_circuits) + + # CMEASURE operations can return gates that include CMEASURE operations. + # Example: repeat until success circuits. + # Therefore, the list of unitary_circuits can grow. Apply all unitary pieces and delete from list + # until all non-measurement circuits segments have been applied. + while len(unitary_circuits) > 1: + c = precirc[0]+unitary_circuits[0] + applied_gates += c._gates + + if c.size > 0: + translated_circuit = translate_c(c, "qulacs", output_options={"save_measurements": True}) + state.load(sv) + translated_circuit.update_quantum_state(state) + sv = state.get_vector() + + # Perform measurement. + desired_meas = dmeas[0] if desired_meas_result else None + measure, sv, cprob = self.perform_measurement(sv, qubits[0], desired_meas) + measurements += measure + success_probability *= cprob + if desired_meas_result: + del dmeas[0] + + # If a CMEASURE has occurred + if cmeasure_flags[0] is not None: + applied_gates += [Gate("CMEASURE", qubits[0], parameter=measure)] + if isinstance(cmeasure_flags[0], str): + newcirc = source_circuit.controlled_measurement_op(measure) + elif isinstance(cmeasure_flags[0], dict): + newcirc = Circuit(cmeasure_flags[0][measure], n_qubits=source_circuit.width) + new_unitary_circuits, new_qubits, new_cmeasure_flags = get_unitary_circuit_pieces(newcirc) + + # No classical control + else: + applied_gates += [Gate("MEASURE", qubits[0], parameter=measure)] + new_unitary_circuits = [Circuit(n_qubits=source_circuit.width)] + new_qubits = [] + new_cmeasure_flags = [] + + # Remove circuits, measurements and corresponding qubits that have been applied. + del unitary_circuits[0] + del qubits[0] + del cmeasure_flags[0] + del precirc[0] + precirc[0] = new_unitary_circuits[-1] + precirc[0] + + # If new_unitary_circuits includes MEASURE or CMEASURE Gates, the number of unitary_circuits + # grows. + if len(new_unitary_circuits) > 1: + unitary_circuits = new_unitary_circuits[:-1] + unitary_circuits + qubits = new_qubits + qubits + cmeasure_flags = new_cmeasure_flags + cmeasure_flags + precirc = [Circuit()]*len(qubits) + precirc + + # No more MEASURE or CMEASURE gates are present, run final unitary circuit segment and set attributes + final_circuit = precirc[0] + unitary_circuits[-1] + translated_circuit = translate_c(final_circuit, "qulacs", output_options={"save_measurements": True}) + state.load(sv) + translated_circuit.update_quantum_state(state) + self._current_state = state.get_vector() + python_statevector = self._current_state + + self._current_state = state.get_vector() + source_circuit._probabilities[measurements] = success_probability + source_circuit._applied_gates = applied_gates + final_circuit._gates + + if self.n_shots is None: + frequencies = self._statevector_to_frequencies(self._current_state) + for meas, val in frequencies.items(): + self.all_frequencies[measurements + meas] = val + else: + bitstr = self._int_to_binstr(state.sampling(1)[0], source_circuit.width) + samples[measurements+bitstr] = samples.get(measurements+bitstr, 0) + 1 + + # Call the finalize method of ClassicalControl, used to reset variables, perform computation etc. + source_circuit.finalize_cmeasure_control() + + if self.n_shots: + self.all_frequencies = {k: v / self.n_shots for k, v in samples.items()} + return (self.all_frequencies, python_statevector) if return_statevector else (self.all_frequencies, None) + # Deterministic circuit, run once and sample from statevector - if not self._noise_model and not source_circuit.is_mixed_state: + elif not self._noise_model and not source_circuit.is_mixed_state: translated_circuit.update_quantum_state(state) self._current_state = state @@ -100,7 +207,7 @@ def simulate_circuit(self, source_circuit: Circuit, return_statevector=False, in elif desired_meas_result is not None: if not self._noise_model: success_probability = 1 - unitary_circuits, qubits = get_unitary_circuit_pieces(source_circuit) + unitary_circuits, qubits, _ = get_unitary_circuit_pieces(source_circuit) for i, circ in enumerate(unitary_circuits[:-1]): if circ.size > 0: diff --git a/tangelo/linq/target/target_stim.py b/tangelo/linq/target/target_stim.py index 6ca79c7ad..b7118ab8c 100644 --- a/tangelo/linq/target/target_stim.py +++ b/tangelo/linq/target/target_stim.py @@ -34,7 +34,8 @@ def __init__(self, n_shots=None, noise_model=None): super().__init__(n_shots=n_shots, noise_model=noise_model) self.stim = stim - def simulate_circuit(self, source_circuit: Circuit, return_statevector=False, initial_statevector=None, desired_meas_result=None): + def simulate_circuit(self, source_circuit: Circuit, return_statevector=False, initial_statevector=None, + desired_meas_result=None, save_mid_circuit_meas=False): """Perform state preparation corresponding to the input circuit on the target backend, return the frequencies of the different observables, and either the statevector or None depending on if return_statevector is set to True. @@ -47,6 +48,7 @@ def simulate_circuit(self, source_circuit: Circuit, return_statevector=False, in return_statevector (bool): option to return the statevector initial_statevector (list/array) : Not currently implemented, will raise an error desired_meas_result (str) : Not currently implemented, will raise an error + save_mid_circuit_meas (bool): Not currently implemented, will raise an error Returns: dict: A dictionary mapping multi-qubit states to their corresponding @@ -58,6 +60,10 @@ def simulate_circuit(self, source_circuit: Circuit, return_statevector=False, in raise NotImplementedError("initial_statevector not yet implemented with stim ") if desired_meas_result is not None: raise NotImplementedError("desired_meas_result not yet implemented with stim ") + if save_mid_circuit_meas: + raise NotImplementedError("save_mid_circuit_meas not yet implemented with stim ") + if "CMEASURE" in source_circuit.counts: + raise NotImplementedError(f"{self.__class__.__name__} does not currently support CMEASURE operations.") if self.n_shots or self._noise_model: translated_circuit = translate_c(source_circuit, "stim", diff --git a/tangelo/linq/target/target_sympy.py b/tangelo/linq/target/target_sympy.py index 96587645f..81f91b259 100644 --- a/tangelo/linq/target/target_sympy.py +++ b/tangelo/linq/target/target_sympy.py @@ -25,7 +25,8 @@ class SympySimulator(Backend): def __init__(self, n_shots=None, noise_model=None): super().__init__(n_shots, noise_model) - def simulate_circuit(self, source_circuit: Circuit, return_statevector=False, initial_statevector=None): + def simulate_circuit(self, source_circuit: Circuit, return_statevector=False, initial_statevector=None, + desired_meas_result=None, save_mid_circuit_meas=False): """This simulator manipulates symbolic expressions, i.e. gates can have unspecified parameters (strings interpreted as variables). As with the other simulators, it performs state preparation corresponding to the @@ -40,6 +41,8 @@ def simulate_circuit(self, source_circuit: Circuit, return_statevector=False, in if available. initial_statevector (array/matrix or sympy.physics.quantum.Qubit): A valid statevector in the format supported by the target backend. + desired_meas_result (str) : Not currently implemented, will raise an error + save_mid_circuit_meas (bool): Not currently implemented, will raise an error Returns: dict: A dictionary mapping multi-qubit states to their corresponding @@ -53,6 +56,13 @@ def simulate_circuit(self, source_circuit: Circuit, return_statevector=False, in from sympy.physics.quantum.qubit import Qubit, matrix_to_qubit, \ qubit_to_matrix, measure_all + if "CMEASURE" in source_circuit.counts: + raise NotImplementedError(f"{self.__class__.__name__} does not currently support CMEASURE operations.") + if save_mid_circuit_meas: + raise NotImplementedError(f"{self.__class__.__name__} does not currently support mid-circuit measurements.") + if desired_meas_result is not None: + raise NotImplementedError(f"{self.__class__.__name__} does not currently support mid-circuit measurements.") + translated_circuit = translate_c(source_circuit, "sympy") # Transform the initial_statevector if it is provided. diff --git a/tangelo/linq/tests/test_circuits.py b/tangelo/linq/tests/test_circuits.py index abbb81a91..6ef0c8d13 100644 --- a/tangelo/linq/tests/test_circuits.py +++ b/tangelo/linq/tests/test_circuits.py @@ -183,6 +183,15 @@ def test_split_circuit(self): self.assertTrue(c2 == Circuit([Gate("CSWAP", target=[0, 2], control=[1])])) self.assertTrue(c3 == Circuit([Gate("H", target=0)])) + c = Circuit([Gate("CSWAP", target=[2, 5], control=[0]), + Gate("CSWAP", target=[3, 7], control=[4]), + Gate("H", 6)]) + c1, c2, c3 = c.split(trim_qubits=False) + + self.assertTrue(c1 == Circuit([Gate("CSWAP", target=[2, 5], control=[0])])) + self.assertTrue(c2 == Circuit([Gate("CSWAP", target=[3, 7], control=[4])])) + self.assertTrue(c3 == Circuit([Gate("H", target=6)])) + def test_stack_circuits(self): """ Test circuit stacking """ @@ -358,11 +367,12 @@ def test_unitary_pieces(self): Circuit([Gate("H", 0)], n_qubits=2), Circuit(n_qubits=2)] measure_qs = [0, 1, 0, 1, 1] - split_circuits, qubits_to_measure = get_unitary_circuit_pieces(test_circuit) + split_circuits, qubits_to_measure, meas_flags = get_unitary_circuit_pieces(test_circuit) for i, circ in enumerate(circuits[:-1]): self.assertEqual(circ, split_circuits[i]) self.assertEqual(measure_qs[i], qubits_to_measure[i]) + self.assertEqual(meas_flags[i], None) self.assertEqual(circuits[-1], split_circuits[-1]) diff --git a/tangelo/linq/tests/test_simulator.py b/tangelo/linq/tests/test_simulator.py index c533b224f..b32f842de 100644 --- a/tangelo/linq/tests/test_simulator.py +++ b/tangelo/linq/tests/test_simulator.py @@ -20,16 +20,19 @@ import unittest import os import time +from typing import List import numpy as np from openfermion import load_operator, get_sparse_operator from tangelo.toolboxes.operators import QubitOperator -from tangelo.linq import Gate, Circuit, get_backend +from tangelo.linq import Gate, Circuit, get_backend, ClassicalControl, generate_applied_gates from tangelo.linq.translator import translate_circuit as translate_c from tangelo.linq.gate import PARAMETERIZED_GATES from tangelo.linq.target.backend import Backend, get_expectation_value_from_frequencies_oneterm -from tangelo.helpers.utils import installed_simulator, installed_sv_simulator, installed_backends, installed_clifford_simulators, assert_freq_dict_almost_equal +from tangelo.helpers.utils import (installed_simulator, installed_sv_simulator, installed_backends, + installed_clifford_simulators, assert_freq_dict_almost_equal, + installed_cmeasure_simulators) path_data = os.path.dirname(os.path.abspath(__file__)) + '/data' @@ -636,6 +639,141 @@ def backend_info(): np.testing.assert_almost_equal(np.array([0., 0., 0., 1.]), sv) self.assertAlmostEqual(sim.get_expectation_value(QubitOperator("Z0", 1.), circuit1), -1.) + def test_measurement_controlled_gates_using_dictionary(self): + """Test CMEASURE gate when parameter is a dictionary of operations with keys of "1" and "0".""" + + for backend in installed_cmeasure_simulators: + sim = get_backend(backend, n_shots=1) + + # Deterministically prepare |11> state after initial operation is a H gate by a measurement controlled operation + circuit = Circuit([Gate("H", 0), + Gate("CMEASURE", 0, parameter={"0": [Gate("X", 0)], "1": []}), Gate("CNOT", 1, 0)]) + + # Test that correct state is obtained when "0" is measured + f, _ = sim.simulate(circuit, save_mid_circuit_meas=True, desired_meas_result="0") + assert_freq_dict_almost_equal(f, {"11": 1}, 1.e-7) + assert_freq_dict_almost_equal(circuit.success_probabilities, {"0": 0.5}, 1.e-7) + + # Test that the correct state is obtained when "1" is measured and the previous probability is also saved + f, _ = sim.simulate(circuit, save_mid_circuit_meas=True, desired_meas_result="1") + assert_freq_dict_almost_equal(f, {"11": 1}, 1.e-7) + assert_freq_dict_almost_equal(circuit.success_probabilities, {"0": 0.5, "1": 0.5}, 1.e-7) + + # Test that an initial state of |0> or |1> is utilized by the circuit. + # Test with initial state H and measure "1". H|0> = (|0>+|1>)/sqrt(2) + circuit = Circuit([Gate("H", 0), Gate("CMEASURE", 0, parameter={"0": [], "1": [Gate("X", 0)]})]) + f, sv = sim.simulate(circuit, save_mid_circuit_meas=True, desired_meas_result="1", + initial_statevector=[1, 0], return_statevector=True) + assert_freq_dict_almost_equal(f, {"0": 1}, 1.e-7) + self.assertTrue(np.allclose([1, 0], sv)) + + # Test with initial state H|1> = (|0>-|1>)/sqrt(2) + f, sv = sim.simulate(circuit, save_mid_circuit_meas=True, desired_meas_result="1", + initial_statevector=[0, 1], return_statevector=True) + assert_freq_dict_almost_equal(f, {"0": 1}, 1.e-7) + self.assertTrue(np.allclose([-1, 0], sv)) + + def test_measurement_controlled_gates_not_supported(self): + """Test that a runtime error is raised for simulators that do not support CMEASURE operations.""" + cmeas_circuit = Circuit([Gate("CMEASURE", 0, parameter={"0": [], "1": []})]) + for backend in (installed_simulator | installed_clifford_simulators) - installed_cmeasure_simulators: + sim = get_backend(backend, n_shots=1) + self.assertRaises(NotImplementedError, sim.simulate, cmeas_circuit) + + def test_measurement_controlled_gates_function(self): + """Test that the repeat until success circuit is properly performed.""" + + for backend in installed_cmeasure_simulators: + sim = get_backend(backend, n_shots=1) + + # Repeat until success H+CNOT to prepare |11> + def cfunc(measurement): + return [Gate("H", 0), Gate("CMEASURE", 0)] if measurement == "0" else [] + + applied_circuit = Circuit([Gate('H', 0), + Gate('CMEASURE', 0, parameter="0"), Gate('H', 0), + Gate('CMEASURE', 0, parameter="0"), Gate('H', 0), + Gate('CMEASURE', 0, parameter="1"), + Gate('CNOT', 1, control=0)]) + + # Test that the probability is correct when two failures followed by a success occur + circuit = Circuit([Gate("H", 0), Gate("CMEASURE", 0), Gate("CNOT", 1, 0)], cmeasure_control=cfunc) + f, _ = sim.simulate(circuit, save_mid_circuit_meas=True, desired_meas_result="001") + assert_freq_dict_almost_equal(f, {"11": 1}, 1.e-7) + assert_freq_dict_almost_equal(circuit.success_probabilities, {"001": 0.125}, 1.e-7) + self.assertTrue(applied_circuit == Circuit(circuit.applied_gates)) + self.assertTrue(applied_circuit == Circuit(generate_applied_gates(circuit, desired_meas_result="001"))) + + # Test that the correct ordering of probabilities is obtained when running without specifying the + # desired measurement result. + sim.n_shots = 1000 + + circuit = Circuit([Gate("H", 0), Gate("CMEASURE", 0), Gate("CNOT", 1, 0)], cmeasure_control=cfunc) + f, _ = sim.simulate(circuit, save_mid_circuit_meas=True) + assert_freq_dict_almost_equal(f, {"11": 1}, 1.e-7) + self.assertTrue(sim.mid_circuit_meas_freqs["1"] > sim.mid_circuit_meas_freqs["01"]) + self.assertTrue(sim.mid_circuit_meas_freqs["01"] > sim.mid_circuit_meas_freqs["001"]) + + def test_measurement_controlled_gates_class(self): + """Test of an adaptive IterativeQPE circuit.""" + + for backend in installed_cmeasure_simulators: + + sim = get_backend(backend, n_shots=2) + + # Unitary has eigenvalue (1/16+1/8+1/2)*pi with eigenvector |1> on qubit 1. + # Measurement will be 0011010 = 0/64 + 0/32 + 1/16 + 1/8 + 0/4 + 1/2 + 0 + ugate = Gate("CPHASE", 1, control=0, parameter=np.pi*(1/16 + 1/8 + 1/2)) + + class IterativeQPE(ClassicalControl): + def __init__(self, n_bits: int): + """Iterative QPE with n_bits""" + self.n_bits: int = n_bits + self.bitplace: int = n_bits + self.phase: float = 0 + self.measurements: List[str] = [""] + self.energies: List[float] = [0.] + self.n_runs: int = 0 + + def return_gates(self, measurement) -> List[Gate]: + self.measurements[self.n_runs] += measurement + self.energies[self.n_runs] += int(measurement)/2**self.bitplace + + if self.bitplace > 0: + self.bitplace -= 1 + + # Update phase and determine reset gates + if measurement == "1": + self.phase += 1/2**(self.bitplace+1) + reset_to_zero = [Gate("X", 0)] + else: + reset_to_zero = [] + + phase_correction = [Gate("PHASE", 0, parameter=-np.pi*self.phase*2**(self.bitplace))] + gates = reset_to_zero + [Gate("H", 0)] + phase_correction + [ugate]*2**self.bitplace + [Gate("H", 0)] + return gates + [Gate("CMEASURE", 0)] if self.bitplace else gates + else: + return [] + + def finalize(self): + self.bitplace = self.n_bits + self.phase = 0 + self.n_runs += 1 + self.measurements += [""] + self.energies += [0.] + + bits = 6 + cfunc = IterativeQPE(bits) + + circuit = Circuit([Gate("X", 1), Gate("CMEASURE", 0)], cmeasure_control=cfunc, n_qubits=2) + f, _ = sim.simulate(circuit, save_mid_circuit_meas=True) + + assert_freq_dict_almost_equal(f, {"01": 1}, 1.e-7) + assert_freq_dict_almost_equal(circuit.success_probabilities, {"001101": 1}, 1.e-7) + self.assertEqual(cfunc.measurements, ["001101", "001101", ""]) + energy = 1/16+1/8+1/2 + np.testing.assert_array_almost_equal(cfunc.energies, [energy, energy, 0.]) + if __name__ == "__main__": unittest.main() diff --git a/tangelo/linq/translator/translate_cirq.py b/tangelo/linq/translator/translate_cirq.py index 774b72b94..15c9ecdb7 100644 --- a/tangelo/linq/translator/translate_cirq.py +++ b/tangelo/linq/translator/translate_cirq.py @@ -58,6 +58,7 @@ def get_cirq_gates(): GATE_CIRQ["SWAP"] = cirq.SWAP GATE_CIRQ["CSWAP"] = cirq.SWAP GATE_CIRQ["MEASURE"] = cirq.measure + GATE_CIRQ["CMEASURE"] = cirq.measure return GATE_CIRQ diff --git a/tangelo/linq/translator/translate_qulacs.py b/tangelo/linq/translator/translate_qulacs.py index c8b7a6d6c..e16a4fade 100644 --- a/tangelo/linq/translator/translate_qulacs.py +++ b/tangelo/linq/translator/translate_qulacs.py @@ -58,6 +58,7 @@ def get_qulacs_gates(): GATE_QULACS["SWAP"] = qulacs.QuantumCircuit.add_SWAP_gate GATE_QULACS["CSWAP"] = qulacs.gate.SWAP GATE_QULACS["MEASURE"] = qulacs.gate.Measurement + GATE_QULACS["CMEASURE"] = qulacs.gate.Measurement return GATE_QULACS @@ -130,7 +131,7 @@ def translate_c_to_qulacs(source_circuit, noise_model=None, save_measurements=Fa target_circuit.add_gate(mat_gate) elif gate.name in {"CNOT"}: (GATE_QULACS[gate.name])(target_circuit, gate.control[0], gate.target[0]) - elif gate.name in {"MEASURE"}: + elif gate.name in {"MEASURE", "CMEASURE"}: m_gate = (GATE_QULACS[gate.name])(gate.target[0], measure_count) target_circuit.add_gate(m_gate) if save_measurements: diff --git a/tangelo/molecule_library.py b/tangelo/molecule_library.py index 2ca1e6991..e6f85abc9 100644 --- a/tangelo/molecule_library.py +++ b/tangelo/molecule_library.py @@ -46,6 +46,10 @@ mol_H4_sto3g_symm = SecondQuantizedMolecule(xyz_H4, q=0, spin=0, basis="sto-3g", symmetry=True) mol_H4_minao = SecondQuantizedMolecule(xyz_H4, q=0, spin=0, basis="minao") if has_pyscf else None mol_H4_cation_sto3g = SecondQuantizedMolecule(xyz_H4, q=1, spin=1, basis="sto-3g") +mol_H4_cation_sto3g.mo_coeff = [[ 0.41972471, -0.47196477, -0.39611480, -0.96961923], + [ 0.41972471, -0.47196477, 0.39611480, 0.96961923], + [ 0.28346875, 0.61960450, 0.67216556, -0.56718079], + [ 0.28346875, 0.61960450, -0.67216556, 0.56718079]] mol_H4_doublecation_minao = SecondQuantizedMolecule(xyz_H4, q=2, spin=0, basis="minao") if has_pyscf else None mol_H4_doublecation_321g = SecondQuantizedMolecule(xyz_H4, q=2, spin=0, basis="3-21g") mol_H4_sto3g_uhf_a1_frozen = SecondQuantizedMolecule(xyz_H4, q=0, spin=0, basis="sto-3g", uhf=True, frozen_orbitals=[[1], []]) diff --git a/tangelo/problem_decomposition/__init__.py b/tangelo/problem_decomposition/__init__.py index 5d0ee3542..81f0a7943 100644 --- a/tangelo/problem_decomposition/__init__.py +++ b/tangelo/problem_decomposition/__init__.py @@ -14,4 +14,4 @@ from .dmet.dmet_problem_decomposition import DMETProblemDecomposition from .oniom.oniom_problem_decomposition import ONIOMProblemDecomposition -from .incremental.mifno_helper import MIFNOHelper +from .incremental.incremental_helper import MethodOfIncrementsHelper diff --git a/tangelo/problem_decomposition/dmet/fragment.py b/tangelo/problem_decomposition/dmet/fragment.py index 960fec548..2f38099f2 100644 --- a/tangelo/problem_decomposition/dmet/fragment.py +++ b/tangelo/problem_decomposition/dmet/fragment.py @@ -28,6 +28,7 @@ from tangelo.toolboxes.qubit_mappings.mapping_transform import get_fermion_operator from tangelo.toolboxes.molecular_computation.frozen_orbitals import convert_frozen_orbitals +from tangelo.toolboxes.molecular_computation import IntegralSolverPySCF @dataclass @@ -93,6 +94,8 @@ def __post_init__(self): self.n_active_ab_electrons = (n_alpha, n_beta) self.n_active_electrons = sum(self.n_active_ab_electrons) + self.solver = IntegralSolverPySCF() + @property def frozen_mos(self): """This property returns MOs indexes for the frozen orbitals. It was diff --git a/tangelo/problem_decomposition/incremental/mifno_helper.py b/tangelo/problem_decomposition/incremental/incremental_helper.py similarity index 53% rename from tangelo/problem_decomposition/incremental/mifno_helper.py rename to tangelo/problem_decomposition/incremental/incremental_helper.py index db0e72c36..89e0c1203 100644 --- a/tangelo/problem_decomposition/incremental/mifno_helper.py +++ b/tangelo/problem_decomposition/incremental/incremental_helper.py @@ -12,37 +12,40 @@ # See the License for the specific language governing permissions and # limitations under the License. -"""This file provides helpers in order to import data coming from a MI-FNO job -run on QEMIST Cloud, providing the users with both fragment information as well as -reference results obtained by the classical solvers in QEMIST Cloud. The -fragments can be passed to a quantum solver or be used for a quantum computing -experiment. - -Currently, the fragment energies can only be recomputed with a quantum -algorihtms (the interface between MI-FNO fragments and classical algorithms is not -implemented yet). +"""This file provides helpers in order to import data coming from an incremental +job (MIFNO or iFCI) run on QEMIST Cloud, providing the users with both fragment +information as well as reference results obtained by the classical solvers in +QEMIST Cloud. The fragments can be passed to a quantum solver or be used for a +quantum computing experiment. + +MIFNO references: +- Verma, L. Huntington, M. P. Coons, Y. Kawashima, T. Yamazaki and A. Zaribafiyan +The Journal of Chemical Physics 155, 034110 (2021). + +iFCI references: +- Paul M. Zimmerman, J. Chem. Phys., 146, 104102 (2017). +- Paul M. Zimmerman, J Chem. Phys., 146, 224104 (2017). +- Alan E. Rask and Paul M. Zimmerman, J. Phys. Chem. A, 125, 7, 1598-1609 (2021). """ from functools import reduce import itertools import os -import requests -import warnings import json +import warnings import h5py import numpy as np import pandas as pd -class MIFNOHelper(): - """Python object to post-process, fetch and manipulate QEMIST Cloud MI-FNO - results. The use case for this is to map MI-FNO subproblems to - fermionic Hamiltonians acting as inputs. This object keeps track of the - classical calculation results. +class MethodOfIncrementsHelper(): + """Python class to post-process, fetch and manipulate QEMIST Cloud + incremental results. This is referring to the Method of Increments (MI). + MI-FNO and iFCI results are both supported by this class. Attributes: - e_tot (float): Total MI-FNO energy. + e_tot (float): Total incremental energy. e_corr (float): Correlation energy (e_tot - e_mf). e_mf (float): Mean-field energy. frag_info (dict): Information about each fragment. The keys are related @@ -54,78 +57,87 @@ class MIFNOHelper(): Properties: to_dataframe (pandas.DataFrame): Converted frag_info dict into a pandas DataFrame. - fragment_ids (list of string): List of all fragment identifiers. + fragment_ids (list of str): List of all fragment identifiers. frag_info_flattened (dictionary): The nested frag_info without the first layer (keys = truncation number). """ - def __init__(self, mifno_log_file=None, mifno_full_result=None): + def __init__(self, log_file=None, full_result=None): """Initialization method to process the classical results. A json path - or a python dictionary can be passed to the method for the MI - or each FNO fragment results. Passing both a path and a dictionary - raises an error. Not all fragment results need to be imported: - in case of missing data, MIFNOHelper raises an error - mentionning the missing pieces. + or a python dictionary can be passed to the method for the full MI + results. Passing both a path and a dictionary raises an error. Not all + fragment results need to be imported: in case of missing data, this + helper class raises an error mentionning the missing pieces. Args: - mifno_log_file (string): Path to a json file containing the MIFNO - results from QEMIST Cloud. - mifno_full_result (dict): MIFNO results (QEMIST Cloud output). + log_file (str): Path to a json file containing the MI results + from QEMIST Cloud. + full_result (dict): MI results (QEMIST Cloud output). """ # Raise error if input is not as expected. Only a single input must be # provided to avoid conflicts. - if not (bool(mifno_log_file) ^ bool(mifno_full_result)): + if not (bool(log_file) ^ bool(full_result)): raise ValueError(f"A file path to the log file OR the full result \ - dictionary object for MIFNO must be provided when \ + dictionary object must be provided when \ instantiating {self.__class__.__name__}.") - if mifno_log_file: - assert os.path.isfile(mifno_log_file), f"The file {mifno_log_file} does not exist." + if log_file: + assert os.path.isfile(log_file), f"The file {log_file} does not exist." - with open(mifno_log_file, "r") as f: - mifno_full_result = json.loads(f.read()) + with open(log_file, "r") as f: + full_result = json.loads("\n".join(f.readlines()[1:])) - mifno_full_result["subproblem_data"] = {int(k): v for k, v in mifno_full_result["subproblem_data"].items()} + full_result["subproblem_data"] = {int(k): v for k, v in full_result["subproblem_data"].items()} # Incremental (problem decomposition) quantities. - self.e_tot = mifno_full_result["energy_total"] - self.e_corr = mifno_full_result["energy_correlation"] + self.e_tot = full_result["energy_total"] + self.e_corr = full_result["energy_correlation"] self.e_mf = self.e_tot - self.e_corr + self.frag_info = MethodOfIncrementsHelper.read_mi_info(full_result) + + @staticmethod + def read_mi_info(full_result): + """Method to filter the relevant information in the full_result + dictionary. + + Args: + full_result (dict): QEMIST Cloud output for the MI problem. + + Returns: + (dict): Simplified version of the MI result dictionary. + """ + + # Relevant info and their default fallback values. fragment_relevant_info = { - "energy_total", - "energy_correlation", - "correction", - "frozen_orbitals_truncated", - "complete_orbital_space", - "mo_coefficients", - "epsilon", - "problem_handle" + "energy_total": 0., + "energy_correlation": 0., + "frozen_orbitals_truncated": list(), + "complete_orbital_space": list(), + "epsilon": 0., + "correction": 0., + "problem_handle": None, } # Select only the relevant information in the full result. - self.frag_info = dict() - for n_body, fragments_per_truncation in mifno_full_result["subproblem_data"].items(): - self.frag_info[n_body] = dict() + frag_info = dict() + for n_body, fragments_per_truncation in full_result["subproblem_data"].items(): + frag_info[n_body] = dict() + for frag_id, frag_result in fragments_per_truncation.items(): + + # There is no problem_handle for the fragment if it has been + # screened out by QEMIST Cloud. if frag_result.get("problem_handle", None) is not None: - self.frag_info[n_body][frag_id] = {k: frag_result.get(k, None) for k in fragment_relevant_info} - - # If the mean-field energy for the fragment is not the same, - # the coordinates, spin, basis or charge of the problem - # might be different. - e_mf_frag = frag_result["energy_total"] - frag_result["energy_correlation"] - assert round(self.e_mf, 6) == round(e_mf_frag, 6), \ - f"The mean-field energy for fragment {frag_id} is " \ - "different than the one detected in the MI results." - - # The mo_coefficients data are essential to recompute - # fermionic operators. - assert "mo_coefficients" in frag_result, "MO coefficients "\ - f"not found in the {frag_id} results. Verify that " \ - "the `export_fragment_data` flag is set to True for " \ - "the MI-FNO calculation in QEMIST Cloud." + + # Default values. + frag_info[n_body][frag_id] = fragment_relevant_info.copy() + + # Updating default values with QEMIST Cloud results. + frag_info[n_body][frag_id].update({k: v for k, v in frag_result.items() if k in fragment_relevant_info.keys()}) + + return frag_info def __repr__(self): """Format the object to print the energies and the fragment information @@ -137,7 +149,7 @@ def __repr__(self): data_fragments.drop(["frozen_orbitals_truncated"], axis=1, inplace=True) data_fragments.drop(["complete_orbital_space"], axis=1, inplace=True) str_rep = f"(All the energy values are in hartree)\n" \ - f"Total MI-FNO energy = {self.e_tot}\n" \ + f"Total incremental energy = {self.e_tot}\n" \ f"Correlation energy = {self.e_corr}\n" \ f"Mean-field energy = {self.e_mf}\n" \ f"{data_fragments}" @@ -147,6 +159,13 @@ def __repr__(self): def __getitem__(self, frag_id): """The user can select the fragment information (python dictionary) with the [] operator. + + Args: + frag_id (str): Fragment id, e.g. "(1,)", "(1 ,2)", etc. + + Returns: + (dict): Fragment information for the provided frag_id. + """ return self.frag_info_flattened[frag_id] @@ -159,7 +178,9 @@ def to_dataframe(self): df["frozen_orbitals_truncated"] = df["frozen_orbitals_truncated"].apply(lambda d: d if isinstance(d, list) else []) df["complete_orbital_space"] = df["complete_orbital_space"].apply(lambda d: d if isinstance(d, list) else []) - return df.drop(["mo_coefficients"], axis=1) + df["n_electrons"], df["n_spinorbitals"] = zip(*df.index.map(self.n_electrons_spinorbs)) + + return df @property def fragment_ids(self): @@ -171,82 +192,73 @@ def frag_info_flattened(self): """Output the nested frag_info without the first layer.""" return reduce(lambda a, b: {**a, **b}, self.frag_info.values()) - def retrieve_mo_coeff(self, destination_folder=os.getcwd()): - """Function to fetch molecular orbital coefficients. A download path can - be provided to change the directory where the files will be downloaded. - If the files already exist, the function skips the download step. The - array is stored in the ["mo_coefficients"]["array"] entry in the - frag_info dictionary attribute. + def retrieve_mo_coeff(self, source_folder=os.getcwd(), prefix="mo_coefficients_", suffix=".h5"): + """Function to fetch molecular orbital coefficients. The array is + stored in the ["mo_coefficients"] entry in the frag_info dictionary + attribute. Each MO coefficient file name should contain the QEMIST Cloud + problem handle for this fragment. Args: - destination_folder (string): Users can specify a path to a - destination folder, where the files containing the coefficients - will be downloaded. The default value is the directory where the - user's python script is run. + source_folder (str): Users can specify a path to a folder, where the + files containing the coefficients are stored. The default value + is the directory where the user's python script is run. + prefix (str): Prefix for the file names. Default is + "mo_coeffcients_". + suffix (str): Suffix for the file name structure, including the + file extension. Default is ".h5". """ - if not os.path.isdir(destination_folder): - raise FileNotFoundError(f"The {destination_folder} path does not exist.") - absolute_path = os.path.abspath(destination_folder) + + absolute_path = os.path.abspath(source_folder) + if not os.path.isdir(absolute_path): + raise FileNotFoundError(f"Folder not found:\n {absolute_path}") # For each fragment, fetch the molecular orbital coefficients from the # HDF5 files. - n_files = len(self.fragment_ids) - i_file = 1 for n_body_fragments in self.frag_info.values(): for frag_id, frag in n_body_fragments.items(): - if frag.get("mo_coefficients", None): - file_path = os.path.join(absolute_path, str(frag["problem_handle"]) + ".h5") - - if not os.path.exists(file_path): - print(f"Downloading and writing MO coefficients file to {file_path} ({i_file} / {n_files})") - response = requests.get(frag["mo_coefficients"]["url"]) + file_path = os.path.join(absolute_path, prefix + str(frag["problem_handle"]) + suffix) - with open(file_path, "wb") as file: - file.write(response.content) + # Files must be downloaded a priori. + if not os.path.exists(file_path): - with h5py.File(file_path, "r") as file: - mo_coeff = np.array(file["mo_coefficients"]) + # This is not important if the user does not request a + # fermionic operator for this fragment. In the other case, + # an error will be raise in the compute_fermionoperator + # method. + warnings.warn(f"File {file_path} not found. MO coefficients for fragment {frag_id} are not available.") + continue - n_body_fragments[frag_id]["mo_coefficients"]["array"] = mo_coeff - else: - print(f"MO coefficients for fragment {frag_id} ({i_file} / {n_files}) not available.") + with h5py.File(file_path, "r") as file: + mo_coeff = np.array(file["mo_coefficients"]) - i_file += 1 + n_body_fragments[frag_id]["mo_coefficients"] = mo_coeff def compute_fermionoperator(self, molecule, frag_id): - """Compute the fermionic Hamiltonian for a MI-FNO fragment. + """Compute the fermionic Hamiltonian for an incremental fragment. Args: molecule (SecondQuantizedMolecule): Full molecule description. - frag_id (string): Fragment id, e.g. "(0, )", "(1, 2)", ... + frag_id (str): Fragment id, e.g. "(0, )", "(1, 2)", ... Returns: FermionOperator: Fermionic operator for the specified fragment id. """ - n_body = len(eval(frag_id)) - if self.frag_info[n_body][frag_id]["mo_coefficients"] is None: - raise RuntimeError(f"The fragment information has not been imported.") + n_body = len(eval(frag_id)) - if self.frag_info[n_body][frag_id]["mo_coefficients"].get("array", None) is None: - raise RuntimeError(f"The molecular orbital coefficients are not available. Please call the {self.__class__.__name__}.retrieve_mo_coeff method.") + if "mo_coefficients" not in self.frag_info[n_body][frag_id]: + raise RuntimeError(f"The molecular orbital coefficients are not available. " + f"Please call the {self.__class__.__name__}.retrieve_mo_coeff method.") - mo_coeff = self.frag_info[n_body][frag_id]["mo_coefficients"]["array"] + mo_coeff = self.frag_info[n_body][frag_id]["mo_coefficients"] frozen_orbitals = self.frag_info[n_body][frag_id]["frozen_orbitals_truncated"] - # Something is wrong if the molecule provided does not have the same - # mean-field energy. - assert round(molecule.mf_energy, 6) == round(self.e_mf, 6), \ - "The molecule's mean-field energy is different than the one from " \ - "the results. Please verify that the molecular quantities are "\ - "the same as the one in the MI-FNO computation." - # Returning a new molecule with the frozen orbitals. try: new_molecule = molecule.freeze_mos(frozen_orbitals, inplace=False) except ValueError: raise ValueError(f"All orbitals except {frag_id} are frozen from " - "the FNO truncation. That means no " + "the virtual orbital truncation. That means no " "correlation energy can be extracted from this " "fragment.") @@ -258,13 +270,17 @@ def mi_summation(self, user_provided_energies=None): problem. This method makes computing the total energy with new results possible. - It computes the epsilons with the MP2 correction: + It computes the epsilons: \epsilon_{i} = E_c(i) \epsilon_{ij} = E_c(ij) - \epsilon_{i} - \epsilon_{i} \epsilon_{ijk} = E_c(ijk) - \epsilon_{ij} - \epsilon_{ik} - \epsilon_{jk} - \epsilon_{i} - \epsilon_{j} - \epsilon_{k} etc. + A correction term per fragment is considered if applicable. For MI-FNO, + there is an MP2 correction for the truncated virtual space. For iFCI, + there is no such correction. + Args: user_provided_energies (dict): New energy values provided by the user, used instead of the corresponding pre-computed ones. E.g. @@ -273,22 +289,17 @@ def mi_summation(self, user_provided_energies=None): Returns: float: Method of increment total energy. """ + fragment_energies = {k: v["energy_total"] for k, v in self.frag_info_flattened.items()} if any([e is None for e in fragment_energies.values()]): raise ValueError("All fragment data must be imported to " - "recompute the total MI-FNO energy.") + "recompute the total incremental energy.") if user_provided_energies is None: user_provided_energies = dict() else: fragment_correction = {k: v["correction"] for k, v in self.frag_info_flattened.items()} - - if any(fragment_correction[frag_id] is None for frag_id in user_provided_energies.keys()): - raise RuntimeError(f"Not all the fragments in {list(user_provided_energies.keys())} " - "have been imported. The MP2 correction must be known " - "for all fragments to recompute the total MI-FNO energy.") - user_provided_energies = {frag_id: e + fragment_correction[frag_id] for frag_id, e in user_provided_energies.items()} # Update to consider energies taken from a calculation. @@ -297,7 +308,7 @@ def mi_summation(self, user_provided_energies=None): # Equivalent to truncation_order in QEMIST Cloud. n_body_max = max(self.frag_info.keys()) - # Perform the incremental sumamtion. + # Perform the incremental summation. epsilons = dict() for n_body in range(1, n_body_max + 1): for frag_id in self.frag_info[n_body].keys(): @@ -315,7 +326,7 @@ def n_electrons_spinorbs(self, frag_id): """Output the number of electrons and spinorbitals for a given fragment. Args: - frag_id (string): Fragment id, e.g. "(0, )", "(1, 2)", ... + frag_id (str): Fragment id, e.g. "(0, )", "(1, 2)", ... 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They are diagonalized, and the eigenvalues and + eigenvectors are used to rank and transform the virtual block of the + molecular orbitals. + """ + + # Compute the UMP2 solution. + t2 = self._compute_mp2() + + # Compute density matrix of the virtual-virtual block. + rho_virtvirt = self._compute_virt_virt_ump2_density(t2) + + self.fno_occ = [None] * 2 + self.unitary = [None] * 2 + for is_beta_spin, rho in enumerate(rho_virtvirt): + occ, unitary = self.diagonalize_and_reorder(rho, reorder=True) + self.fno_occ[is_beta_spin] = occ + self.unitary[is_beta_spin] = unitary + + def _compute_virt_virt_ump2_density(self, t2): + """Method to compute the virtual-virtual density matrices for an + unrestricted MP2 calculation. + + Args: + t2 (tuple of arrays): Array containing T2 amplitudes, in the + alpha-alpha, alpha-beta and beta-beta format (like pyscf). + + Returns: + tuple: Virtual-virtual density matrices for alpha and beta spins. + """ + + # Unpack the T2 amplitudes. + t2aa, t2ab, t2bb = t2 + + dvva = np.einsum("mnae,mnbe->ba", t2aa.conj(), t2aa) * .5 + dvva += np.einsum("mnae,mnbe->ba", t2ab.conj(), t2ab) + + dvvb = np.einsum("mnae,mnbe->ba", t2bb.conj(), t2bb) * .5 + dvvb += np.einsum("mnea,mneb->ba", t2ab.conj(), t2ab) + + return (dvva + dvva.conj().T, dvvb + dvvb.conj().T) + + def _compute_rfno(self, threshold): + """Method to apply the Frozen Natural Orbitals (FNOs) based on a + specified threshold. This method deals with the restricted mean-field + formalism. + + Args: + threshold (int or float): Threshold for FNO occupancy. + """ + + self.n_active_virt_fno = self.get_number_of_fnos_from_frac_occupancies( + self.fno_occ, threshold) + + self.mo_coeff = self._compute_mo_coeff( + self.n_occupied, + self.n_active_virt_fno, + self.sqmol.mo_coeff, + self.unitary, + self.fock_ao + ) + + def _compute_ufno(self, threshold): + """Method to apply the Frozen Natural Orbitals (FNOs) based on a + specified threshold. This method deals with the unrestricted mean-field + formalism. + + Args: + threshold (list of int or float): List of thresholds for + FNO occupancy. Entries are for the alpha and beta spinorbitals, + respectively. + """ + + self.mo_coeff = [None] * 2 + self.n_active_virt_fno = [None] * 2 + + # 0 is for alpha, 1 is for beta. + for is_beta_spin in range(2): + + n_active_virt_fno = self.get_number_of_fnos_from_frac_occupancies( + self.fno_occ[is_beta_spin], threshold) + + self.n_active_virt_fno[is_beta_spin] = n_active_virt_fno + + self.mo_coeff[is_beta_spin] = self._compute_mo_coeff( + self.n_occupied[is_beta_spin], + n_active_virt_fno, + self.sqmol.mo_coeff[is_beta_spin], + self.unitary[is_beta_spin], + self.fock_ao[is_beta_spin] + ) + + def _compute_mo_coeff(self, n_occ, n_active_virt_fnos, mo_coeff_scf, unitary, fock_ao): + """Method to compute the Molecular Orbital (MO) coefficients based on + provided parameters. + + It transforms the MO coefficients into Frozen Natural Orbitals + (FNOs). The high-level steps involves slicing the virtual block from + 'mo_coeff_scf', transforming it using the provided 'unitary', and + slicing again the active part of virtual orbitals to obtain FNOs. + + The Fock matrix is then recanonicalized using the resulting + coefficients. Diagonalizing the Fock matrix in the MO basis is + performed to get the full set of MO coefficients. + + Args: + n_occ (int): Number of occupied orbitals. + n_active_virt_fnos (int): Number of active virtual in the Frozen + Natural Orbitals basis. + mo_coeff_scf (np.array): Molecular Orbital coefficients from the + self-consistent field (SCF) calculation. + unitary (np.array): Unitary matrix corresponding to the sorted + eigenvectors of the MP2 densities. + fock_ao (np.array): Fock matrix in atomic orbital (AO) form. + + Returns: + np.array: Updated Molecular Orbital coefficients based on the + computed FNOs. + """ + + # Transform the MO coefficients in FNO. + mo_coeff_virtual = mo_coeff_scf[:, n_occ:] + mo_coeff_virtual_fno = mo_coeff_virtual @ unitary + mo_coeff_fno = mo_coeff_virtual_fno[:, :n_active_virt_fnos] + + # Obtain Fock matrix in MO form. + fock_mo = mo_coeff_fno.T @ fock_ao @ mo_coeff_fno + + # Diagonalize the new Fock matrix and apply the transformation. + _, unitary_sc = self.diagonalize_and_reorder(fock_mo, reorder=False) + mo_coeff_new = mo_coeff_fno @ unitary_sc + + n_active_space = n_occ + n_active_virt_fnos + + # Update the mo_coeff + mo_coeff_occ = mo_coeff_scf[:, : n_occ] + mo_coeff_sc = mo_coeff_new[:, :] + mo_coeff_vrt = mo_coeff_scf[:, n_active_space:] + mo_coeff = np.hstack((mo_coeff_occ, mo_coeff_sc, mo_coeff_vrt)) + + return mo_coeff + + @staticmethod + def diagonalize_and_reorder(m, reorder=True): + """Method to diagonalize a matrix and reorder the eigenvalues and + eigenvectors based on occupations. + + Args: + m (np.array): The matrix to be diagonalized. + reorder (bool): Flag indicating whether to reorder the eigenvalues + and eigenvectors based on occupations. Defaults to True. + + Returns: + tuple: A tuple containing the reordered eigenvalues and the + corresponding eigenvectors. The eigenvalues represent + occupations, and the eigenvectors represent rotation operators. + """ + + # Obtain natural orbitals. + eigen_vals, eigen_vecs = np.linalg.eigh(m) + + # Sort according to the occupations. + order = -1 if reorder else 1 + idx = eigen_vals.argsort()[::order] + occupations = eigen_vals[idx] + rotation_op = eigen_vecs[:, idx] + + return occupations, rotation_op + + @staticmethod + def get_number_of_fnos_from_frac_occupancies(fno_occ, threshold_frac_occ): + """Method to calculate the number of Frozen Natural Orbitals (FNOs) + to consider, based on fractional occupancies. + + Args: + fno_occ (np.array): Array containing fractional occupancies of FNOs. + threshold_frac_occ (float): Threshold value for fractional occupancy. + + Returns: + int: Number of FNOs determined by the cumulative sum of fractional + occupancies satisfying the provided threshold. + """ + + fno_occ_cumul_frac_occ = np.cumsum(fno_occ) / np.sum(fno_occ) + where_threshold = np.where(fno_occ_cumul_frac_occ <= threshold_frac_occ, 1, 0) + + # +1 to be equivalent to the old function it is based on. + number_of_fnos = np.sum(where_threshold) + 1 + + return number_of_fnos diff --git a/tangelo/toolboxes/molecular_computation/integral_solver_pyscf.py b/tangelo/toolboxes/molecular_computation/integral_solver_pyscf.py index 6c0fc93ef..fa3af3beb 100644 --- a/tangelo/toolboxes/molecular_computation/integral_solver_pyscf.py +++ b/tangelo/toolboxes/molecular_computation/integral_solver_pyscf.py @@ -98,6 +98,33 @@ def set_physical_data(self, mol): mol.n_atoms = pymol.natm mol.n_electrons = pymol.nelectron + def assign_mo_coeff_symmetries(self, sqmol): + """Assigns the symmetry labels for the current molecular coefficients. + + Modify sqmol variables mo_symm_ids and mo_symm_labels to match current molecular coefficients. + + Args: + sqmol (SecondQuantizedMolecule): The SecondQuantizedMolecule with the symmetrized molecular coefficients to be assigned. + """ + if not sqmol.symmetry: + raise RuntimeError("Can not assign symmetries to a SecondQuantizedMolecule that was not initially run with symmetry=True") + + if not sqmol.uhf: + sqmol.mo_symm_ids = list(self.symm.label_orb_symm(sqmol.mean_field.mol, sqmol.mean_field.mol.irrep_id, + sqmol.mean_field.mol.symm_orb, sqmol.mean_field.mo_coeff)) + irrep_map = {i: s for s, i in zip(sqmol.mean_field.mol.irrep_name, sqmol.mean_field.mol.irrep_id)} + sqmol.mo_symm_labels = [irrep_map[i] for i in sqmol.mo_symm_ids] + + else: + sqmol.mo_symm_ids = [] + sqmol.mo_symm_labels = [] + for a in range(2): + orbital_labels = self.symm.label_orb_symm(sqmol.mean_field.mol, sqmol.mean_field.mol.irrep_id, + sqmol.mean_field.mol.symm_orb, sqmol.mean_field.mo_coeff[a]) + sqmol.mo_symm_ids.append(list(orbital_labels)) + irrep_map = {i: s for s, i in zip(sqmol.mean_field.mol.irrep_name, sqmol.mean_field.mol.irrep_id)} + sqmol.mo_symm_labels.append([irrep_map[i] for i in sqmol.mo_symm_ids[a]]) + def compute_mean_field(self, sqmol): """Run a unrestricted/restricted (openshell-)Hartree-Fock calculation and modify/add the following variables to sqmol @@ -154,10 +181,7 @@ def compute_mean_field(self, sqmol): raise ValueError("Hartree-Fock calculation did not converge") if sqmol.symmetry: - sqmol.mo_symm_ids = list(self.symm.label_orb_symm(sqmol.mean_field.mol, sqmol.mean_field.mol.irrep_id, - sqmol.mean_field.mol.symm_orb, sqmol.mean_field.mo_coeff)) - irrep_map = {i: s for s, i in zip(molecule.irrep_name, molecule.irrep_id)} - sqmol.mo_symm_labels = [irrep_map[i] for i in sqmol.mo_symm_ids] + self.assign_mo_coeff_symmetries(sqmol) else: sqmol.mo_symm_ids = None sqmol.mo_symm_labels = None @@ -383,10 +407,7 @@ def compute_mean_field(self, sqmol): raise ValueError("Hartree-Fock calculation did not converge") if sqmol.symmetry: - sqmol.mo_symm_ids = list(self.symm.label_orb_symm(sqmol.mean_field.mol, sqmol.mean_field.mol.irrep_id, - sqmol.mean_field.mol.symm_orb, sqmol.mean_field.mo_coeff)) - irrep_map = {i: s for s, i in zip(molecule.irrep_name, molecule.irrep_id)} - sqmol.mo_symm_labels = [irrep_map[i] for i in sqmol.mo_symm_ids] + self.assign_mo_coeff_symmetries(sqmol) else: sqmol.mo_symm_ids = None sqmol.mo_symm_labels = None diff --git a/tangelo/toolboxes/molecular_computation/molecule.py b/tangelo/toolboxes/molecular_computation/molecule.py index 92dc16183..4784dde4e 100644 --- a/tangelo/toolboxes/molecular_computation/molecule.py +++ b/tangelo/toolboxes/molecular_computation/molecule.py @@ -312,13 +312,33 @@ def mo_coeff(self): @mo_coeff.setter def mo_coeff(self, new_mo_coeff): + """The molecular coefficients can be of any type that can be converted to an array but must have the same + shape as the original molecular coefficients. + + For UHF, the first dimension is of size two for alpha and beta coefficients""" # Asserting the new molecular coefficient matrix have the same dimensions. - assert self.solver.mo_coeff.shape == (new_mo_coeff := np.array(new_mo_coeff)).shape, \ - f"The new molecular coefficients matrix has a {new_mo_coeff.shape}"\ - f" shape: expected shape is {self.solver.mo_coeff.shape}." + if self.uhf: + assert len(new_mo_coeff) == 2, \ + f"The first dimension of the new molecular coefficients has size {len(new_mo_coeff)}"\ + "but size 2 is required for alpha and beta electrons." + new_mo_coeff = list(new_mo_coeff) + for j in range(2): + new_mo_coeff[j] = np.array(new_mo_coeff[j]) + assert self.solver.mo_coeff[j].shape == new_mo_coeff[j].shape, \ + f"The new molecular coefficients matrix for index {j} has shape {new_mo_coeff[j].shape}"\ + f" but the expected shape is {self.solver.mo_coeff[j].shape}." + self.solver.mo_coeff = tuple(new_mo_coeff) + + else: + assert self.solver.mo_coeff.shape == (new_mo_coeff := np.array(new_mo_coeff)).shape, \ + f"The new molecular coefficients matrix has shape {new_mo_coeff.shape}"\ + f" but the expected shape is {self.solver.mo_coeff.shape}." + self.solver.mo_coeff = new_mo_coeff if hasattr(self.solver, "modify_solver_mo_coeff"): self.solver.modify_solver_mo_coeff(self) + if hasattr(self.solver, "assign_mo_coeff_symmetries") and self.symmetry: + self.solver.assign_mo_coeff_symmetries(self) def _get_fermionic_hamiltonian(self, mo_coeff=None): """This method returns the fermionic hamiltonian. It written to take diff --git a/tangelo/toolboxes/molecular_computation/tests/test_fno.py b/tangelo/toolboxes/molecular_computation/tests/test_fno.py new file mode 100644 index 000000000..72685a700 --- /dev/null +++ b/tangelo/toolboxes/molecular_computation/tests/test_fno.py @@ -0,0 +1,101 @@ +# Copyright 2023 Good Chemistry Company. +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. + +import unittest + +import numpy as np + +from tangelo import SecondQuantizedMolecule +from tangelo.molecule_library import mol_H2_321g, mol_H4_cation_sto3g +from tangelo.toolboxes.molecular_computation.fno import FNO + + +class FNOTest(unittest.TestCase): + + def test_h2_321g_fno_restricted(self): + """Test the FNO active space selection and the molecular coefficients + for the H2/3-21G molecular system, with a restricted mean-field. + """ + + fno = FNO(mol_H2_321g, 0.50) + frozen_orbitals = fno.get_frozen_indices() + + self.assertEqual([2, 3], frozen_orbitals) + + fno_mo_coeff_ref = np.array([ + [0.2896, -0.6979, -0.7861, -1.0728], + [0.3121, -0.6255, 0.6627, 1.2638], + [0.2896, 0.6979, -0.7861, 1.0728], + [0.3121, 0.6255, 0.6627, -1.2638] + ]) + + # Testing the absolute values, because phase changes can occur randomly. + np.testing.assert_array_almost_equal(np.abs(fno_mo_coeff_ref), np.abs(fno.mo_coeff), decimal=4) + + def test_hf_ccpvdz_fno_restricted(self): + """Test the FNO active space selection for the CF/cc-pvDZ molecular + system, with a restricted mean-field. + """ + + xyz_HF = """ + H 0.0000 0.0000 0.0000 + F 0.0000 0.0000 0.9168 + """ + mol = SecondQuantizedMolecule(xyz_HF, 0, 0, basis="cc-pvdz", uhf=False, frozen_orbitals=[1, 2]) + fno = FNO(mol, 0.98) + frozen_orbitals = fno.get_frozen_indices() + + ref_frozen_orbitals = [1, 2, 13, 14, 15, 16, 17, 18] + + self.assertEqual(ref_frozen_orbitals, frozen_orbitals) + + def test_cf2_ccpvdz_fno_unrestricted(self): + """Test the FNO active space selection for the CF2/cc-pvDZ molecular + system, with an unrestricted mean-field. + """ + + xyz_CF2 = """ + C 0.0000 0.0000 0.5932 + F 0.0000 1.0282 -0.1977 + F 0.0000 -1.0282 -0.1977 + """ + mol = SecondQuantizedMolecule(xyz_CF2, 0, 2, basis="cc-pvdz", uhf=True, frozen_orbitals=10) + fno = FNO(mol, 0.4) + frozen_orbitals = fno.get_frozen_indices() + + ref_frozen_orbitals = [ + [i for i in range(42) if i not in {10, 11, 12, 13, 14}], + [i for i in range(42) if i not in {10, 11}] + ] + + self.assertEqual(ref_frozen_orbitals, frozen_orbitals) + + def test_h2_invalid_threshold(self): + """Test the threshold rejection mechanism. """ + + with self.assertRaises(ValueError): + FNO(mol_H2_321g, 1.1) + + with self.assertRaises(ValueError): + FNO(mol_H2_321g, [1., 1.]) + + def test_h4_cation_sto3g_rohf_notimplemented(self): + """Test if the NotImplementedError is raises with a ROHF molecule. """ + + with self.assertRaises(NotImplementedError): + FNO(mol_H4_cation_sto3g, 0.5) + + +if __name__ == "__main__": + unittest.main() diff --git a/tangelo/toolboxes/molecular_computation/tests/test_molecule.py b/tangelo/toolboxes/molecular_computation/tests/test_molecule.py index be28ff65b..18deef12a 100644 --- a/tangelo/toolboxes/molecular_computation/tests/test_molecule.py +++ b/tangelo/toolboxes/molecular_computation/tests/test_molecule.py @@ -126,6 +126,10 @@ def test_symmetry_label(self): assert(mo_symm_labels == molecule.mo_symm_labels) assert(mo_symm_ids == molecule.mo_symm_ids) + molecule = SecondQuantizedMolecule(xyz=xyz_H2O, q=0, spin=0, symmetry="C2v", basis="sto-3g", uhf=True) + assert([mo_symm_labels, mo_symm_labels] == molecule.mo_symm_labels) + assert([mo_symm_ids, mo_symm_ids] == molecule.mo_symm_ids) + def test_ecp(self): """Verify that the number of electrons is reduced when ecp is called.""" diff --git a/tangelo/toolboxes/operators/tests/test_trim_trivial_qubits.py b/tangelo/toolboxes/operators/tests/test_trim_trivial_qubits.py index 6a5e4a6fc..270c817f9 100644 --- a/tangelo/toolboxes/operators/tests/test_trim_trivial_qubits.py +++ b/tangelo/toolboxes/operators/tests/test_trim_trivial_qubits.py @@ -96,6 +96,16 @@ def test_trim_trivial_qubits(self): self.assertEqual(ref_circ._gates, trimmed_circuit._gates) self.assertAlmostEqual(sim.get_expectation_value(trimmed_operator, trimmed_circuit), ref_value+1, places=5) + def test_trim_trivial_qubits_unentangled_non_trivial_pieces(self): + """ Test if trim trivial qubit function produces correct and compatible circuits and operators """ + + unentangled_circ = Circuit([Gate("RY", 0, parameter=0.1), Gate("RY", 3, parameter=0.2)]) + qu_op = QubitOperator("Z0 Z1 Z3") + ref_exp = sim.get_expectation_value(qu_op, unentangled_circ) + + trimmed_operator, trimmed_circuit = trim_trivial_qubits(qu_op, unentangled_circ) + self.assertAlmostEqual(sim.get_expectation_value(trimmed_operator, trimmed_circuit), ref_exp, places=5) + if __name__ == "__main__": unittest.main() diff --git a/tangelo/toolboxes/operators/trim_trivial_qubits.py b/tangelo/toolboxes/operators/trim_trivial_qubits.py index 9d572237d..7d31bfbd3 100644 --- a/tangelo/toolboxes/operators/trim_trivial_qubits.py +++ b/tangelo/toolboxes/operators/trim_trivial_qubits.py @@ -12,14 +12,17 @@ # See the License for the specific language governing permissions and # limitations under the License. +from typing import Dict, Tuple, Union + import numpy as np from tangelo.toolboxes.operators import QubitOperator, count_qubits -from tangelo.linq import Circuit +from tangelo.linq import Circuit, Gate from tangelo.linq.helpers.circuits import pauli_string_to_of, pauli_of_to_string -def trim_trivial_operator(qu_op, trim_states, n_qubits=None, reindex=True): +def trim_trivial_operator(qu_op: QubitOperator, trim_states: Dict[int, int], + n_qubits: Union[None, int] = None, reindex: bool = True) -> QubitOperator: """ Calculate expectation values of a QubitOperator acting on qubits in a trivial |0> or |1> state. Return a trimmed QubitOperator with updated coefficients @@ -58,7 +61,7 @@ def trim_trivial_operator(qu_op, trim_states, n_qubits=None, reindex=True): return qu_op_trim -def is_bitflip_gate(gate, atol=1e-5): +def is_bitflip_gate(gate: Gate, atol: float = 1e-5) -> bool: """ Check if a gate is a bitflip gate. @@ -90,7 +93,7 @@ def is_bitflip_gate(gate, atol=1e-5): return False -def trim_trivial_circuit(circuit): +def trim_trivial_circuit(circuit: Circuit) -> Tuple[Circuit, Dict[int, int]]: """ Split Circuit into entangled and unentangled components. Returns entangled Circuit, and the indices and states of unentangled qubits @@ -103,7 +106,7 @@ def trim_trivial_circuit(circuit): dict : dictionary mapping trimmed qubit indices to their states (0 or 1) """ # Split circuit and get relevant indices - circs = circuit.split() + circs = circuit.split(trim_qubits=False) e_indices = circuit.get_entangled_indices() used_qubits = set() for eq in e_indices: @@ -117,7 +120,8 @@ def trim_trivial_circuit(circuit): circuit_new = Circuit() # Go through circuit components, trim if trivial, otherwise append to new circuit for i, circ in enumerate(circs): - if circ.width != 1 or circ.size not in (1, 2): + circ_width = len(circ._qubit_indices) + if circ_width != 1 or circ.size not in (1, 2): circuit_new += circ continue @@ -155,10 +159,12 @@ def trim_trivial_circuit(circuit): else: circuit_new += circ + circuit_new.trim_qubits() + return circuit_new, dict(sorted(trim_states.items())) -def trim_trivial_qubits(operator, circuit): +def trim_trivial_qubits(operator: QubitOperator, circuit: Circuit) -> Tuple[QubitOperator, Circuit]: """ Trim circuit and operator based on expectation values calculated from trivial components of the circuit. diff --git a/tangelo/toolboxes/post_processing/post_selection.py b/tangelo/toolboxes/post_processing/post_selection.py index 614f11d14..6c4c8b71c 100644 --- a/tangelo/toolboxes/post_processing/post_selection.py +++ b/tangelo/toolboxes/post_processing/post_selection.py @@ -135,3 +135,30 @@ def split_frequency_dict(frequencies, indices, desired_measurement=None): marginal_dict = post_select(frequencies, expected_outcomes) return midcirc_dict, marginal_dict + + +def split_frequency_dict_for_last_n_digits(frequencies, n): + """Marginalize the frequencies dictionary over the last_n_digits. + This splits the frequency dictionary into two frequency dictionaries + and aggregates the corresponding frequencies. + + Args: + frequencies (dict): The input frequency dictionary + n (int): The last n digits of the bitstring to store + + Returns: + dict: The marginal frequencies for remaining indices (different bitstring lengths in general) + dict: The frequencies for the last n bits + """ + + freqs1 = dict() + freqs2 = dict() + + for measure, count in frequencies.items(): + n_measure = len(measure) + + meas_other, meas_last_n = measure[:n_measure-n], measure[n_measure-n:] + freqs1[meas_other] = freqs1.get(meas_other, 0.) + count + freqs2[meas_last_n] = freqs2.get(meas_last_n, 0.) + count + + return freqs1, freqs2 From 716456ba97f201aedbc6f5fa14d0e848965ad81f Mon Sep 17 00:00:00 2001 From: Valentin Senicourt <41597680+ValentinS4t1qbit@users.noreply.github.com> Date: Tue, 21 May 2024 15:37:46 -0400 Subject: [PATCH 7/8] Update CHANGELOG.md (#380) --- CHANGELOG.md | 15 +++++++++++++++ 1 file changed, 15 insertions(+) diff --git a/CHANGELOG.md b/CHANGELOG.md index a3f77a4dc..aabd9dce8 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -2,6 +2,21 @@ This file documents the main changes between versions of the code. +## [0.4.3] - 2024-05-21 + +### Added + +- DMET: HF and MP2 solvers +- DMET: fragment active space can be specified by usrs as a callable function (see DMET notebook) + +### Changed + +- Copyrights (SandboxAQ 2024) +- Call to qiskit state vector simulator and IBM Q hardware experiment submissions (compatibility with Qiskit v1.0) + + +### Deprecated / Removed + ## [0.4.2] - 2023-12-20 ### Added From ae8895b4ca2e6297e4e0e1d92283ea847e4a8d58 Mon Sep 17 00:00:00 2001 From: "github-actions[bot]" <41898282+github-actions[bot]@users.noreply.github.com> Date: Tue, 21 May 2024 15:39:23 -0400 Subject: [PATCH 8/8] New release v0.4.3 into main (#379) * Fix: Qiskit v1.0.0 (#371) * Added an option for a callable when defining fragment active space (#370) * Copyright updated to SBAQ 2021-2024 (#375) * Fix for qiskit ibm runtime v 0.22 (#376) * DMET with HF and MP2 solvers (#377) * Removed python 3.8 support. Added 3.12. (#373) --------- Co-authored-by: Valentin Senicourt <41597680+ValentinS4t1qbit@users.noreply.github.com> Co-authored-by: AlexandreF-1qbit <76115575+AlexandreF-1qbit@users.noreply.github.com> Co-authored-by: ValentinS4t1qbit Co-authored-by: Alexandre Fleury <76115575+alexfleury-sb@users.noreply.github.com> Co-authored-by: Valentin Senicourt Co-authored-by: GitHub Actions --- .github/workflows/continuous_integration.yml | 4 +- .github/workflows/run_psi4_test.yml | 6 +- LICENSE | 2 +- README.rst | 12 +--- docs/source/conf.py | 2 +- tangelo/__init__.py | 2 +- tangelo/_version.py | 4 +- tangelo/algorithms/__init__.py | 2 +- tangelo/algorithms/classical/__init__.py | 2 +- tangelo/algorithms/classical/ccsd_solver.py | 2 +- tangelo/algorithms/classical/fci_solver.py | 2 +- tangelo/algorithms/classical/mp2_solver.py | 2 +- .../classical/semi_empirical_solver.py | 2 +- .../algorithms/classical/tests/__init__.py | 2 +- .../classical/tests/test_ccsd_solver.py | 2 +- .../classical/tests/test_fci_solver.py | 2 +- .../classical/tests/test_mp2_solver.py | 2 +- .../tests/test_semi_empirical_solver.py | 2 +- .../algorithms/electronic_structure_solver.py | 2 +- tangelo/algorithms/projective/__init__.py | 2 +- tangelo/algorithms/projective/iqpe.py | 2 +- tangelo/algorithms/projective/qpe.py | 2 +- .../projective/quantum_imaginary_time.py | 2 +- .../algorithms/projective/tests/__init__.py | 2 +- tangelo/algorithms/variational/__init__.py | 2 +- .../variational/adapt_vqe_solver.py | 2 +- .../algorithms/variational/iqcc_ilc_solver.py | 2 +- tangelo/algorithms/variational/iqcc_solver.py | 2 +- .../variational/sa_oo_vqe_solver.py | 2 +- .../algorithms/variational/sa_vqe_solver.py | 2 +- .../algorithms/variational/tests/__init__.py | 2 +- .../tests/test_adapt_vqe_solver.py | 2 +- .../variational/tests/test_iqcc_ilc_solver.py | 2 +- .../variational/tests/test_iqcc_solver.py | 2 +- .../tests/test_sa_oo_vqe_solver.py | 2 +- .../variational/tests/test_sa_vqe_solver.py | 2 +- .../tests/test_tetris_adapt_vqe_solver.py | 2 +- .../variational/tests/test_vqe_solver.py | 2 +- .../variational/tetris_adapt_vqe_solver.py | 2 +- tangelo/algorithms/variational/vqe_solver.py | 2 +- tangelo/helpers/__init__.py | 2 +- tangelo/helpers/math.py | 2 +- tangelo/helpers/utils.py | 8 +-- tangelo/linq/__init__.py | 2 +- tangelo/linq/circuit.py | 2 +- tangelo/linq/gate.py | 2 +- tangelo/linq/helpers/__init__.py | 2 +- tangelo/linq/helpers/circuits/__init__.py | 2 +- .../helpers/circuits/clifford_circuits.py | 2 +- .../helpers/circuits/measurement_basis.py | 2 +- tangelo/linq/helpers/circuits/statevector.py | 2 +- .../linq/helpers/circuits/tests/__init__.py | 2 +- .../circuits/tests/test_clifford_circuits.py | 2 +- .../circuits/tests/test_statevector.py | 2 +- tangelo/linq/helpers/operators/__init__.py | 2 +- tangelo/linq/helpers/operators/operators.py | 2 +- tangelo/linq/noisy_simulation/__init__.py | 2 +- tangelo/linq/noisy_simulation/noise_models.py | 6 +- tangelo/linq/qdk_template.py | 2 +- tangelo/linq/qpu_connection/__init__.py | 2 +- tangelo/linq/qpu_connection/ibm_connection.py | 13 +++-- .../qpu_connection/qemist_cloud_connection.py | 2 +- tangelo/linq/simulator.py | 2 +- tangelo/linq/target/__init__.py | 2 +- tangelo/linq/target/backend.py | 2 +- tangelo/linq/target/target_cirq.py | 2 +- tangelo/linq/target/target_qdk.py | 2 +- tangelo/linq/target/target_qiskit.py | 7 ++- tangelo/linq/target/target_qulacs.py | 2 +- tangelo/linq/target/target_stim.py | 2 +- tangelo/linq/target/target_sympy.py | 2 +- tangelo/linq/tests/__init__.py | 2 +- tangelo/linq/tests/test_circuits.py | 2 +- tangelo/linq/tests/test_gates.py | 2 +- tangelo/linq/tests/test_ibm_connection.py | 2 +- tangelo/linq/tests/test_simulator.py | 2 +- tangelo/linq/tests/test_simulator_noisy.py | 2 +- tangelo/linq/tests/test_symbolic_simulator.py | 2 +- tangelo/linq/tests/test_translator_circuit.py | 4 +- tangelo/linq/tests/test_translator_perf.py | 2 +- tangelo/linq/tests/test_translator_qubitop.py | 2 +- tangelo/linq/translator/__init__.py | 2 +- tangelo/linq/translator/qdk_template.py | 2 +- tangelo/linq/translator/translate_braket.py | 2 +- tangelo/linq/translator/translate_circuit.py | 2 +- tangelo/linq/translator/translate_cirq.py | 2 +- .../linq/translator/translate_json_ionq.py | 2 +- tangelo/linq/translator/translate_openqasm.py | 5 +- .../linq/translator/translate_pennylane.py | 2 +- tangelo/linq/translator/translate_projectq.py | 2 +- tangelo/linq/translator/translate_qdk.py | 2 +- tangelo/linq/translator/translate_qiskit.py | 12 +++- tangelo/linq/translator/translate_qubitop.py | 2 +- tangelo/linq/translator/translate_qulacs.py | 2 +- tangelo/linq/translator/translate_stim.py | 2 +- tangelo/linq/translator/translate_sympy.py | 2 +- tangelo/molecule_library.py | 2 +- tangelo/problem_decomposition/__init__.py | 2 +- .../problem_decomposition/dmet/__init__.py | 2 +- .../dmet/_helpers/__init__.py | 2 +- .../dmet/_helpers/dmet_bath.py | 2 +- .../dmet/_helpers/dmet_fragment.py | 2 +- .../dmet/_helpers/dmet_onerdm.py | 2 +- .../dmet/_helpers/dmet_orbitals.py | 2 +- .../dmet/_helpers/dmet_scf.py | 2 +- .../dmet/_helpers/dmet_scf_guess.py | 2 +- .../dmet/dmet_problem_decomposition.py | 58 ++++++++++++++----- .../problem_decomposition/dmet/fragment.py | 2 +- .../electron_localization/__init__.py | 2 +- .../electron_localization/iao_localization.py | 2 +- .../meta_lowdin_localization.py | 2 +- .../electron_localization/nao_localization.py | 2 +- .../incremental/__init__.py | 2 +- .../incremental/incremental_helper.py | 2 +- .../problem_decomposition/oniom/__init__.py | 2 +- .../oniom/_helpers/__init__.py | 2 +- .../oniom/_helpers/capping_groups.py | 2 +- .../oniom/_helpers/helper_classes.py | 2 +- .../oniom/oniom_problem_decomposition.py | 2 +- .../problem_decomposition.py | 2 +- .../problem_decomposition/qmmm/__init__.py | 2 +- .../qmmm/qmmm_problem_decomposition.py | 2 +- .../problem_decomposition/tests/__init__.py | 2 +- .../tests/dmet/__init__.py | 2 +- .../tests/dmet/test_dmet.py | 45 +++++++++++++- .../tests/dmet/test_dmet_fragment.py | 2 +- .../tests/dmet/test_dmet_oneshot_loop.py | 2 +- .../tests/dmet/test_dmet_orbitals.py | 2 +- .../tests/dmet/test_dmet_vqe.py | 47 ++++++++++++++- .../tests/dmet/test_osdmet.py | 19 +++++- .../tests/incremental/test_ifci_helper.py | 2 +- .../tests/incremental/test_mifno_helper.py | 2 +- .../tests/oniom/__init__.py | 2 +- .../tests/oniom/test_capping.py | 2 +- .../tests/oniom/test_oniom.py | 2 +- .../tests/oniom/test_oniom_quantum.py | 2 +- .../tests/qmmm/__init__.py | 2 +- .../tests/qmmm/test_qmmm.py | 2 +- tangelo/toolboxes/__init__.py | 2 +- .../toolboxes/ansatz_generator/__init__.py | 2 +- .../ansatz_generator/_general_unitary_cc.py | 2 +- .../ansatz_generator/_hea_circuit.py | 2 +- .../toolboxes/ansatz_generator/_qubit_cc.py | 2 +- .../toolboxes/ansatz_generator/_qubit_ilc.py | 2 +- .../toolboxes/ansatz_generator/_qubit_mf.py | 2 +- .../ansatz_generator/_unitary_cc_openshell.py | 2 +- .../ansatz_generator/_unitary_cc_paired.py | 2 +- .../ansatz_generator/_unitary_majorana_cc.py | 2 +- .../ansatz_generator/adapt_ansatz.py | 2 +- tangelo/toolboxes/ansatz_generator/ansatz.py | 2 +- .../ansatz_generator/ansatz_utils.py | 2 +- .../ansatz_generator/fermionic_operators.py | 2 +- tangelo/toolboxes/ansatz_generator/hea.py | 2 +- tangelo/toolboxes/ansatz_generator/ilc.py | 2 +- .../ansatz_generator/penalty_terms.py | 2 +- tangelo/toolboxes/ansatz_generator/puccd.py | 2 +- tangelo/toolboxes/ansatz_generator/qcc.py | 2 +- tangelo/toolboxes/ansatz_generator/qmf.py | 2 +- tangelo/toolboxes/ansatz_generator/rucc.py | 2 +- .../ansatz_generator/tests/__init__.py | 2 +- .../tests/test_adapt_ansatz.py | 2 +- .../tests/test_fermionic_operators.py | 2 +- .../tests/test_general_unitary_cc.py | 2 +- .../ansatz_generator/tests/test_hea.py | 2 +- .../ansatz_generator/tests/test_ilc.py | 2 +- .../tests/test_penalty_terms.py | 2 +- .../ansatz_generator/tests/test_puccd.py | 2 +- .../ansatz_generator/tests/test_qcc.py | 2 +- .../ansatz_generator/tests/test_qmf.py | 2 +- .../ansatz_generator/tests/test_rucc.py | 2 +- .../ansatz_generator/tests/test_uccgd.py | 2 +- .../ansatz_generator/tests/test_uccsd.py | 2 +- .../ansatz_generator/tests/test_upccgsd.py | 2 +- .../tests/test_variational_circuit.py | 2 +- .../ansatz_generator/tests/test_vsqs.py | 2 +- tangelo/toolboxes/ansatz_generator/uccgd.py | 2 +- tangelo/toolboxes/ansatz_generator/uccsd.py | 2 +- tangelo/toolboxes/ansatz_generator/upccgsd.py | 2 +- .../ansatz_generator/variational_circuit.py | 2 +- tangelo/toolboxes/ansatz_generator/vsqs.py | 2 +- tangelo/toolboxes/circuits/__init__.py | 2 +- .../toolboxes/circuits/diagonal_coulomb.py | 2 +- tangelo/toolboxes/circuits/discrete_clock.py | 2 +- tangelo/toolboxes/circuits/grid_circuits.py | 2 +- tangelo/toolboxes/circuits/lcu.py | 2 +- tangelo/toolboxes/circuits/multiproduct.py | 2 +- tangelo/toolboxes/circuits/qsp.py | 2 +- tangelo/toolboxes/circuits/tests/__init__.py | 2 +- .../circuits/tests/test_diagonal_coulomb.py | 2 +- .../circuits/tests/test_discrete_clock.py | 2 +- tangelo/toolboxes/circuits/tests/test_grid.py | 2 +- tangelo/toolboxes/circuits/tests/test_lcu.py | 2 +- tangelo/toolboxes/circuits/tests/test_mp.py | 2 +- tangelo/toolboxes/circuits/tests/test_qsp.py | 2 +- tangelo/toolboxes/measurements/__init__.py | 2 +- .../classical_shadows/__init__.py | 2 +- .../classical_shadows/adaptive.py | 2 +- .../classical_shadows/classical_shadows.py | 2 +- .../classical_shadows/derandomized.py | 2 +- .../classical_shadows/randomized.py | 2 +- .../measurements/estimate_measurements.py | 2 +- .../measurements/qubit_terms_grouping.py | 2 +- .../toolboxes/measurements/tests/__init__.py | 2 +- .../tests/test_adaptive_classical_shadows.py | 2 +- .../test_derandomized_classical_shadows.py | 2 +- .../measurements/tests/test_measurements.py | 2 +- .../tests/test_qubit_terms_grouping.py | 2 +- .../test_randomized_classical_shadows.py | 2 +- .../molecular_computation/__init__.py | 2 +- .../molecular_computation/coefficients.py | 2 +- .../toolboxes/molecular_computation/fno.py | 2 +- .../molecular_computation/frozen_orbitals.py | 2 +- .../molecular_computation/integral_solver.py | 2 +- .../integral_solver_psi4.py | 2 +- .../integral_solver_pyscf.py | 2 +- .../mm_charges_solver.py | 2 +- .../molecular_computation/molecule.py | 2 +- .../molecular_computation/tests/__init__.py | 2 +- .../tests/test_coefficients.py | 2 +- .../molecular_computation/tests/test_fno.py | 2 +- .../tests/test_frozen_orbitals.py | 2 +- .../tests/test_molecule.py | 2 +- .../tests/test_nopyscf.py | 2 +- .../molecular_computation/tests/test_psi4.py | 2 +- .../molecular_computation/tests/test_rdms.py | 2 +- tangelo/toolboxes/operators/__init__.py | 2 +- .../toolboxes/operators/multiformoperator.py | 2 +- tangelo/toolboxes/operators/operators.py | 2 +- tangelo/toolboxes/operators/taper_qubits.py | 2 +- tangelo/toolboxes/operators/tests/__init__.py | 2 +- .../operators/tests/test_multiformoperator.py | 2 +- .../operators/tests/test_operators.py | 2 +- .../operators/tests/test_taper_qubits.py | 2 +- .../tests/test_trim_trivial_qubits.py | 2 +- .../operators/tests/test_z2_tapering.py | 2 +- .../operators/trim_trivial_qubits.py | 2 +- tangelo/toolboxes/operators/z2_tapering.py | 2 +- tangelo/toolboxes/optimizers/__init__.py | 2 +- tangelo/toolboxes/optimizers/rotosolve.py | 2 +- .../optimizers/tests/test_rotosolve.py | 2 +- tangelo/toolboxes/post_processing/__init__.py | 2 +- .../post_processing/bootstrapping.py | 2 +- .../post_processing/extrapolation.py | 2 +- .../toolboxes/post_processing/histogram.py | 2 +- .../mc_weeny_rdm_purification.py | 2 +- .../post_processing/post_selection.py | 2 +- .../post_processing/tests/__init__.py | 2 +- .../tests/test_extrapolation.py | 2 +- .../post_processing/tests/test_histogram.py | 2 +- .../tests/test_mcweeny_purification.py | 2 +- .../tests/test_post_selection.py | 2 +- tangelo/toolboxes/qubit_mappings/__init__.py | 2 +- .../toolboxes/qubit_mappings/bravyi_kitaev.py | 2 +- .../toolboxes/qubit_mappings/combinatorial.py | 2 +- tangelo/toolboxes/qubit_mappings/hcb.py | 2 +- tangelo/toolboxes/qubit_mappings/jkmn.py | 2 +- .../toolboxes/qubit_mappings/jordan_wigner.py | 2 +- .../qubit_mappings/mapping_transform.py | 2 +- .../qubit_mappings/statevector_mapping.py | 2 +- .../symmetry_conserving_bravyi_kitaev.py | 2 +- .../qubit_mappings/tests/__init__.py | 2 +- .../tests/test_bravyi_kitaev.py | 2 +- .../tests/test_combinatorial.py | 2 +- .../tests/test_mapping_transform.py | 2 +- .../qubit_mappings/tests/test_qubitizer.py | 2 +- .../tests/test_statevector_mapping.py | 2 +- .../toolboxes/unitary_generator/__init__.py | 2 +- .../unitary_generator/tests/__init__.py | 2 +- .../unitary_generator/tests/test_unitaries.py | 2 +- .../unitary_generator/trotter_suzuki.py | 2 +- .../toolboxes/unitary_generator/unitary.py | 2 +- .../unitary_generator/unitary_circuit.py | 2 +- 272 files changed, 451 insertions(+), 313 deletions(-) diff --git a/.github/workflows/continuous_integration.yml b/.github/workflows/continuous_integration.yml index 2b961f766..dc34bc801 100755 --- a/.github/workflows/continuous_integration.yml +++ b/.github/workflows/continuous_integration.yml @@ -9,7 +9,7 @@ jobs: strategy: fail-fast: false matrix: - python-version: ["3.8", "3.9", "3.10", "3.11"] + python-version: ["3.9", "3.10", "3.11", "3.12"] steps: - uses: actions/checkout@v3 @@ -73,7 +73,7 @@ jobs: - name: Install pyscf run: | - python -m pip install pyscf + python -m pip install pyscf==2.4.0 python -m pip install git+https://github.com/pyscf/semiempirical if: always() diff --git a/.github/workflows/run_psi4_test.yml b/.github/workflows/run_psi4_test.yml index 6585f696b..7f2bf7b2b 100755 --- a/.github/workflows/run_psi4_test.yml +++ b/.github/workflows/run_psi4_test.yml @@ -9,8 +9,8 @@ jobs: strategy: fail-fast: false matrix: - python-version: ["3.8", "3.9", "3.10", "3.11"] - + python-version: ["3.9", "3.10", "3.11", "3.12"] + defaults: run: shell: bash -el {0} @@ -40,7 +40,7 @@ jobs: pip install rdkit pip install openbabel-wheel conda install -c conda-forge openmm - + - name: Install qulacs run: | pip install qulacs diff --git a/LICENSE b/LICENSE index 804f40037..8dc9b6e88 100755 --- a/LICENSE +++ b/LICENSE @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company +# Copyright SandboxAQ 2021-2024 # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/README.rst b/README.rst index f6243ac72..eab6f2796 100644 --- a/README.rst +++ b/README.rst @@ -7,9 +7,6 @@ .. raw:: html

- - maintainer - license @@ -22,7 +19,7 @@ .. |build| image:: https://github.com/goodchemistryco/Tangelo/actions/workflows/continuous_integration.yml/badge.svg :target: https://github.com/goodchemistryco/Tangelo/actions/workflows/continuous_integration.yml -Tangelo is an open-source Python package maintained by `Good Chemistry Company `_, focusing on the development of quantum chemistry simulation workflows on quantum computers. It was developed as an engine to accelerate research, and takes advantage of other popular frameworks to harness the innovation in our field. +Tangelo is an open-source Python package maintained by `SandboxAQ `_, focusing on the development of quantum chemistry simulation workflows on quantum computers. It was developed as an engine to accelerate research, and takes advantage of other popular frameworks to harness the innovation in our field. ------------- @@ -40,7 +37,7 @@ Tangelo is an open-source Python package maintained by `Good Chemistry Company < ------------- -This package provides a growing collection of algorithms and toolboxes to support quantum algorithms R&D and the design of successful experiments on quantum devices. Tangelo is backend-agnostic, which means users can write quantum algortihms once and run their calculations on current and future platforms with minimal changes. Tangelo is capable to perform quantum experiments that led to publications in scientific journals, co-authored by professionals from the chemical industry and quantum hardware manufacturers. +This package provides a collection of algorithms and toolboxes to support quantum algorithms R&D and the design of successful experiments on quantum devices. Tangelo is backend-agnostic, which means users can write quantum algortihms once and run their calculations on current and future platforms with minimal changes. Tangelo is capable to perform quantum experiments that led to publications in scientific journals, co-authored by professionals from the chemical industry and quantum hardware manufacturers. .. raw:: html @@ -52,9 +49,6 @@ This package provides a growing collection of algorithms and toolboxes to suppor :width: 400 :alt: curve -We hope to grow a healthy community around Tangelo, collaborate, and together leverage the best of what the field has to offer. -What will you do with Tangelo ? - ----------------------------- Install @@ -143,4 +137,4 @@ If you use Tangelo in your research, please cite the `Tangelo release paper c[0];\n''' + '''q[1],q[2];\ny q[0];\ns q[0];\nrx(1.5) q[1];\nmeasure q[0] -> c[0];''' openqasm_circuit2 = translate_c(abs_circ_mixed, "openqasm") print(openqasm_circuit2) diff --git a/tangelo/linq/tests/test_translator_perf.py b/tangelo/linq/tests/test_translator_perf.py index c3f682521..1ca9d714a 100644 --- a/tangelo/linq/tests/test_translator_perf.py +++ b/tangelo/linq/tests/test_translator_perf.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/linq/tests/test_translator_qubitop.py b/tangelo/linq/tests/test_translator_qubitop.py index d8175fa3a..8855c3cec 100644 --- a/tangelo/linq/tests/test_translator_qubitop.py +++ b/tangelo/linq/tests/test_translator_qubitop.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/linq/translator/__init__.py b/tangelo/linq/translator/__init__.py index 99649c1a2..eeaa4d47e 100644 --- a/tangelo/linq/translator/__init__.py +++ b/tangelo/linq/translator/__init__.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/linq/translator/qdk_template.py b/tangelo/linq/translator/qdk_template.py index 4a54eaeab..23c5f6962 100644 --- a/tangelo/linq/translator/qdk_template.py +++ b/tangelo/linq/translator/qdk_template.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/linq/translator/translate_braket.py b/tangelo/linq/translator/translate_braket.py index 745dc1041..7d2f5da0e 100644 --- a/tangelo/linq/translator/translate_braket.py +++ b/tangelo/linq/translator/translate_braket.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/linq/translator/translate_circuit.py b/tangelo/linq/translator/translate_circuit.py index ee06ec737..3df145a38 100644 --- a/tangelo/linq/translator/translate_circuit.py +++ b/tangelo/linq/translator/translate_circuit.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/linq/translator/translate_cirq.py b/tangelo/linq/translator/translate_cirq.py index 15c9ecdb7..b4e7327d1 100644 --- a/tangelo/linq/translator/translate_cirq.py +++ b/tangelo/linq/translator/translate_cirq.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/linq/translator/translate_json_ionq.py b/tangelo/linq/translator/translate_json_ionq.py index 458a52f9f..8abdf0e27 100644 --- a/tangelo/linq/translator/translate_json_ionq.py +++ b/tangelo/linq/translator/translate_json_ionq.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/linq/translator/translate_openqasm.py b/tangelo/linq/translator/translate_openqasm.py index ee4f13149..f152cee97 100644 --- a/tangelo/linq/translator/translate_openqasm.py +++ b/tangelo/linq/translator/translate_openqasm.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. @@ -59,8 +59,9 @@ def translate_c_to_openqasm(source_circuit): str: the corresponding OpenQASM program, as per IBM Qiskit. """ from .translate_qiskit import translate_c_to_qiskit + from qiskit.qasm2 import dumps - return translate_c_to_qiskit(source_circuit).qasm() + return dumps(translate_c_to_qiskit(source_circuit)) def translate_c_from_openqasm(openqasm_str): diff --git a/tangelo/linq/translator/translate_pennylane.py b/tangelo/linq/translator/translate_pennylane.py index f6a7c42d8..5cc6ac757 100644 --- a/tangelo/linq/translator/translate_pennylane.py +++ b/tangelo/linq/translator/translate_pennylane.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/linq/translator/translate_projectq.py b/tangelo/linq/translator/translate_projectq.py index 7a6dbc5d2..548e40d7f 100644 --- a/tangelo/linq/translator/translate_projectq.py +++ b/tangelo/linq/translator/translate_projectq.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/linq/translator/translate_qdk.py b/tangelo/linq/translator/translate_qdk.py index 57daf0cc7..18c9451f2 100644 --- a/tangelo/linq/translator/translate_qdk.py +++ b/tangelo/linq/translator/translate_qdk.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/linq/translator/translate_qiskit.py b/tangelo/linq/translator/translate_qiskit.py index b2da2fa31..dd662f6a4 100644 --- a/tangelo/linq/translator/translate_qiskit.py +++ b/tangelo/linq/translator/translate_qiskit.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. @@ -65,13 +65,14 @@ def get_qiskit_gates(): return GATE_QISKIT -def translate_c_to_qiskit(source_circuit: Circuit, save_measurements=False): +def translate_c_to_qiskit(source_circuit: Circuit, save_measurements=False, no_classical_register=False): """Take in a Circuit, return an equivalent qiskit.QuantumCircuit Args: source_circuit (Circuit): quantum circuit in the abstract format. save_measurements (bool): Return mid-circuit measurements in the order they appear in the circuit in the classical registers + no_classical_register (bool): do not create classical register in circuit (default: False) Returns: qiskit.QuantumCircuit: the corresponding qiskit.QuantumCircuit @@ -82,7 +83,12 @@ def translate_c_to_qiskit(source_circuit: Circuit, save_measurements=False): n_meas = source_circuit._gate_counts.get("MEASURE", 0) if save_measurements else 0 n_measures = n_meas + source_circuit.width - target_circuit = qiskit.QuantumCircuit(source_circuit.width, n_measures) + if no_classical_register: + if n_meas != 0: + print('Linq translator warning :: Qiskit circuit instantiated with no classical register but measurement gates are present') + target_circuit = qiskit.QuantumCircuit(source_circuit.width) + else: + target_circuit = qiskit.QuantumCircuit(source_circuit.width, n_measures) measurement = 0 diff --git a/tangelo/linq/translator/translate_qubitop.py b/tangelo/linq/translator/translate_qubitop.py index d38626b7c..b003aff6c 100644 --- a/tangelo/linq/translator/translate_qubitop.py +++ b/tangelo/linq/translator/translate_qubitop.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/linq/translator/translate_qulacs.py b/tangelo/linq/translator/translate_qulacs.py index e16a4fade..dbab8cfd7 100644 --- a/tangelo/linq/translator/translate_qulacs.py +++ b/tangelo/linq/translator/translate_qulacs.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/linq/translator/translate_stim.py b/tangelo/linq/translator/translate_stim.py index 16a18c02e..63dc83fee 100644 --- a/tangelo/linq/translator/translate_stim.py +++ b/tangelo/linq/translator/translate_stim.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/linq/translator/translate_sympy.py b/tangelo/linq/translator/translate_sympy.py index a5d2a368f..d57d40912 100644 --- a/tangelo/linq/translator/translate_sympy.py +++ b/tangelo/linq/translator/translate_sympy.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/molecule_library.py b/tangelo/molecule_library.py index e6f85abc9..ca5a2103c 100644 --- a/tangelo/molecule_library.py +++ b/tangelo/molecule_library.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/problem_decomposition/__init__.py b/tangelo/problem_decomposition/__init__.py index 81f0a7943..cec78e64c 100644 --- a/tangelo/problem_decomposition/__init__.py +++ b/tangelo/problem_decomposition/__init__.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/problem_decomposition/dmet/__init__.py b/tangelo/problem_decomposition/dmet/__init__.py index 48eb0a32b..2fbdaec9a 100644 --- a/tangelo/problem_decomposition/dmet/__init__.py +++ b/tangelo/problem_decomposition/dmet/__init__.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/problem_decomposition/dmet/_helpers/__init__.py b/tangelo/problem_decomposition/dmet/_helpers/__init__.py index 4fb958e65..debd739e9 100644 --- a/tangelo/problem_decomposition/dmet/_helpers/__init__.py +++ b/tangelo/problem_decomposition/dmet/_helpers/__init__.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/problem_decomposition/dmet/_helpers/dmet_bath.py b/tangelo/problem_decomposition/dmet/_helpers/dmet_bath.py index 4a667bb94..9918e7169 100644 --- a/tangelo/problem_decomposition/dmet/_helpers/dmet_bath.py +++ b/tangelo/problem_decomposition/dmet/_helpers/dmet_bath.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/problem_decomposition/dmet/_helpers/dmet_fragment.py b/tangelo/problem_decomposition/dmet/_helpers/dmet_fragment.py index bc107f7b4..2f22b38c0 100644 --- a/tangelo/problem_decomposition/dmet/_helpers/dmet_fragment.py +++ b/tangelo/problem_decomposition/dmet/_helpers/dmet_fragment.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/problem_decomposition/dmet/_helpers/dmet_onerdm.py b/tangelo/problem_decomposition/dmet/_helpers/dmet_onerdm.py index fbd326b3c..c2bd31662 100644 --- a/tangelo/problem_decomposition/dmet/_helpers/dmet_onerdm.py +++ b/tangelo/problem_decomposition/dmet/_helpers/dmet_onerdm.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/problem_decomposition/dmet/_helpers/dmet_orbitals.py b/tangelo/problem_decomposition/dmet/_helpers/dmet_orbitals.py index a290d43cd..590068efd 100644 --- a/tangelo/problem_decomposition/dmet/_helpers/dmet_orbitals.py +++ b/tangelo/problem_decomposition/dmet/_helpers/dmet_orbitals.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/problem_decomposition/dmet/_helpers/dmet_scf.py b/tangelo/problem_decomposition/dmet/_helpers/dmet_scf.py index 6c8d6247c..d5871e1aa 100644 --- a/tangelo/problem_decomposition/dmet/_helpers/dmet_scf.py +++ b/tangelo/problem_decomposition/dmet/_helpers/dmet_scf.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/problem_decomposition/dmet/_helpers/dmet_scf_guess.py b/tangelo/problem_decomposition/dmet/_helpers/dmet_scf_guess.py index c2cc6be04..259fa467b 100644 --- a/tangelo/problem_decomposition/dmet/_helpers/dmet_scf_guess.py +++ b/tangelo/problem_decomposition/dmet/_helpers/dmet_scf_guess.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/problem_decomposition/dmet/dmet_problem_decomposition.py b/tangelo/problem_decomposition/dmet/dmet_problem_decomposition.py index c9b541a73..e35de6e34 100644 --- a/tangelo/problem_decomposition/dmet/dmet_problem_decomposition.py +++ b/tangelo/problem_decomposition/dmet/dmet_problem_decomposition.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. @@ -26,7 +26,7 @@ from tangelo.problem_decomposition.dmet import _helpers as helpers from tangelo.problem_decomposition.problem_decomposition import ProblemDecomposition from tangelo.problem_decomposition.electron_localization import iao_localization, meta_lowdin_localization, nao_localization -from tangelo.algorithms import FCISolver, CCSDSolver, VQESolver +from tangelo.algorithms import FCISolver, CCSDSolver, VQESolver, MP2Solver from tangelo.toolboxes.post_processing.mc_weeny_rdm_purification import mcweeny_purify_2rdm from tangelo.toolboxes.molecular_computation.rdms import pad_rdms_with_frozen_orbitals_restricted, \ pad_rdms_with_frozen_orbitals_unrestricted @@ -82,10 +82,11 @@ class DMETProblemDecomposition(ProblemDecomposition): def __init__(self, opt_dict): if not is_package_installed("pyscf"): raise ModuleNotFoundError(f"Using {self.__class__.__name__} requires the installation of the pyscf package.") - from pyscf import gto, scf + from pyscf import gto, scf, ao2mo from tangelo.problem_decomposition.dmet.fragment import SecondQuantizedDMETFragment - default_ccsd_options = dict() - default_fci_options = dict() + + self.ao2mo = ao2mo + default_vqe_options = {"qubit_mapping": "jw", "initial_var_params": "ones", "verbose": False} @@ -179,12 +180,14 @@ def __init__(self, opt_dict): # If it is a list, we verified that the length is the same. if not self.solvers_options: for solver in self.fragment_solvers: - if solver == "ccsd": - self.solvers_options.append(default_ccsd_options) - elif solver == "fci": - self.solvers_options.append(default_fci_options) - elif solver == "vqe": + if solver.lower() in {"ccsd", "fci", "mp2", "hf"}: + # To keep the same length for solver_options and fragment_solvers. + # TODO: include solver options inside the fragment_solvers structures or objects. + self.solvers_options.append(dict()) + elif solver.lower() == "vqe": self.solvers_options.append(default_vqe_options) + else: + raise NotImplementedError(f"Solver {solver} is not implemented.") elif isinstance(self.solvers_options, dict): self.solvers_options = [self.solvers_options for _ in self.fragment_solvers] elif isinstance(self.solvers_options, list): @@ -454,13 +457,20 @@ def _oneshot_loop(self, chemical_potential, save_results=False, resample=False, # Unpacking the information for the selected fragment. mf_fragment, fock_frag_copy, mol_frag, t_list, one_ele, two_ele, fock = info_fragment - # Interface with our data strcuture. + # Selecting an active space. If the object is callable, the function + # should take info_fragment as an argument (DMET fragment information). + if callable(self.fragment_frozen_orbitals[i]): + frozen_orbitals = self.fragment_frozen_orbitals[i](info_fragment) + else: + frozen_orbitals = self.fragment_frozen_orbitals[i] + + # Interface with our data structure. # We create a dummy SecondQuantizedMolecule with a DMETFragment class. # It has the same important attributes and methods to be used with # functions of this package. dummy_mol = self.fragment_builder(mol_frag, mf_fragment, fock, fock_frag_copy, t_list, one_ele, two_ele, self.uhf, - self.fragment_frozen_orbitals[i]) + frozen_orbitals) if self.verbose: print("\t\tFragment Number : # ", i + 1) @@ -469,10 +479,17 @@ def _oneshot_loop(self, chemical_potential, save_results=False, resample=False, # TODO: Changing this into something more simple is preferable. There # would be an enum class with every solver in it. After this, we would # define every solver in a list and call them recursively. - # FCISolver and CCSDSolver must be taken care of, but this is a PR itself. solver_fragment = self.fragment_solvers[i] solver_options = self.solvers_options[i] - if solver_fragment == "fci": + if solver_fragment == "hf": + # This code block would output an error with an UHF mean-field. + if self.uhf: + raise NotImplementedError("UHF mean-field is not supported for the HF solver.") + onerdm = mf_fragment.mo_coeff.T @ mf_fragment.make_rdm1() @ mf_fragment.mo_coeff + twordm = mf_fragment.make_rdm2() + twordm = self.ao2mo.kernel(twordm, mf_fragment.mo_coeff) + twordm = self.ao2mo.restore(1, twordm, len(mf_fragment.mo_coeff)) + elif solver_fragment == "fci": solver_fragment = FCISolver(dummy_mol, **solver_options) solver_fragment.simulate() onerdm, twordm = solver_fragment.get_rdm() @@ -480,6 +497,10 @@ def _oneshot_loop(self, chemical_potential, save_results=False, resample=False, solver_fragment = CCSDSolver(dummy_mol, **solver_options) solver_fragment.simulate() onerdm, twordm = solver_fragment.get_rdm() + elif solver_fragment == "mp2": + solver_fragment = MP2Solver(dummy_mol, **solver_options) + solver_fragment.simulate() + onerdm, twordm = solver_fragment.get_rdm() elif solver_fragment == "vqe": if resample: solver_fragment = self.solver_fragment_dict[i] @@ -554,9 +575,16 @@ def get_resources(self): # Unpacking the information for the selected fragment. mf_fragment, fock_frag_copy, mol_frag, t_list, one_ele, two_ele, fock = info_fragment + # Selecting an active space. If the object is callable, the function + # should take info_fragment as an argument (DMET fragment information). + if callable(self.fragment_frozen_orbitals[i]): + frozen_orbitals = self.fragment_frozen_orbitals[i](info_fragment) + else: + frozen_orbitals = self.fragment_frozen_orbitals[i] + dummy_mol = self.fragment_builder(mol_frag, mf_fragment, fock, fock_frag_copy, t_list, one_ele, two_ele, self.uhf, - self.fragment_frozen_orbitals[i]) + frozen_orbitals) # Buiding SCF fragments and quantum circuit. Resources are then # estimated. For classical sovlers, this functionality is not diff --git a/tangelo/problem_decomposition/dmet/fragment.py b/tangelo/problem_decomposition/dmet/fragment.py index 2f38099f2..fd931b69c 100644 --- a/tangelo/problem_decomposition/dmet/fragment.py +++ b/tangelo/problem_decomposition/dmet/fragment.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/problem_decomposition/electron_localization/__init__.py b/tangelo/problem_decomposition/electron_localization/__init__.py index afc222013..945648236 100644 --- a/tangelo/problem_decomposition/electron_localization/__init__.py +++ b/tangelo/problem_decomposition/electron_localization/__init__.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/problem_decomposition/electron_localization/iao_localization.py b/tangelo/problem_decomposition/electron_localization/iao_localization.py index a3956366d..006769eab 100644 --- a/tangelo/problem_decomposition/electron_localization/iao_localization.py +++ b/tangelo/problem_decomposition/electron_localization/iao_localization.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/problem_decomposition/electron_localization/meta_lowdin_localization.py b/tangelo/problem_decomposition/electron_localization/meta_lowdin_localization.py index b15de72ea..ea67a3064 100644 --- a/tangelo/problem_decomposition/electron_localization/meta_lowdin_localization.py +++ b/tangelo/problem_decomposition/electron_localization/meta_lowdin_localization.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/problem_decomposition/electron_localization/nao_localization.py b/tangelo/problem_decomposition/electron_localization/nao_localization.py index 094df9548..6013a8395 100644 --- a/tangelo/problem_decomposition/electron_localization/nao_localization.py +++ b/tangelo/problem_decomposition/electron_localization/nao_localization.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/problem_decomposition/incremental/__init__.py b/tangelo/problem_decomposition/incremental/__init__.py index 8c1a20422..eac2ac284 100644 --- a/tangelo/problem_decomposition/incremental/__init__.py +++ b/tangelo/problem_decomposition/incremental/__init__.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/problem_decomposition/incremental/incremental_helper.py b/tangelo/problem_decomposition/incremental/incremental_helper.py index 89e0c1203..bceb6f7bf 100644 --- a/tangelo/problem_decomposition/incremental/incremental_helper.py +++ b/tangelo/problem_decomposition/incremental/incremental_helper.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/problem_decomposition/oniom/__init__.py b/tangelo/problem_decomposition/oniom/__init__.py index 645bc2fea..aeceb045d 100644 --- a/tangelo/problem_decomposition/oniom/__init__.py +++ b/tangelo/problem_decomposition/oniom/__init__.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/problem_decomposition/oniom/_helpers/__init__.py b/tangelo/problem_decomposition/oniom/_helpers/__init__.py index 8c1a20422..eac2ac284 100644 --- a/tangelo/problem_decomposition/oniom/_helpers/__init__.py +++ b/tangelo/problem_decomposition/oniom/_helpers/__init__.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/problem_decomposition/oniom/_helpers/capping_groups.py b/tangelo/problem_decomposition/oniom/_helpers/capping_groups.py index 3c993b951..43e546ffd 100644 --- a/tangelo/problem_decomposition/oniom/_helpers/capping_groups.py +++ b/tangelo/problem_decomposition/oniom/_helpers/capping_groups.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/problem_decomposition/oniom/_helpers/helper_classes.py b/tangelo/problem_decomposition/oniom/_helpers/helper_classes.py index be5adf88d..080bf59bd 100644 --- a/tangelo/problem_decomposition/oniom/_helpers/helper_classes.py +++ b/tangelo/problem_decomposition/oniom/_helpers/helper_classes.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/problem_decomposition/oniom/oniom_problem_decomposition.py b/tangelo/problem_decomposition/oniom/oniom_problem_decomposition.py index ee34d4eba..093738057 100644 --- a/tangelo/problem_decomposition/oniom/oniom_problem_decomposition.py +++ b/tangelo/problem_decomposition/oniom/oniom_problem_decomposition.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/problem_decomposition/problem_decomposition.py b/tangelo/problem_decomposition/problem_decomposition.py index 3a6d65258..94d8f875f 100644 --- a/tangelo/problem_decomposition/problem_decomposition.py +++ b/tangelo/problem_decomposition/problem_decomposition.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/problem_decomposition/qmmm/__init__.py b/tangelo/problem_decomposition/qmmm/__init__.py index 99e023cef..8a1968dbd 100644 --- a/tangelo/problem_decomposition/qmmm/__init__.py +++ b/tangelo/problem_decomposition/qmmm/__init__.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/problem_decomposition/qmmm/qmmm_problem_decomposition.py b/tangelo/problem_decomposition/qmmm/qmmm_problem_decomposition.py index 9ac71a33a..405b2be04 100644 --- a/tangelo/problem_decomposition/qmmm/qmmm_problem_decomposition.py +++ b/tangelo/problem_decomposition/qmmm/qmmm_problem_decomposition.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/problem_decomposition/tests/__init__.py b/tangelo/problem_decomposition/tests/__init__.py index 8c1a20422..eac2ac284 100644 --- a/tangelo/problem_decomposition/tests/__init__.py +++ b/tangelo/problem_decomposition/tests/__init__.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/problem_decomposition/tests/dmet/__init__.py b/tangelo/problem_decomposition/tests/dmet/__init__.py index 8c1a20422..eac2ac284 100644 --- a/tangelo/problem_decomposition/tests/dmet/__init__.py +++ b/tangelo/problem_decomposition/tests/dmet/__init__.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/problem_decomposition/tests/dmet/test_dmet.py b/tangelo/problem_decomposition/tests/dmet/test_dmet.py index bcb2fc372..ebe21830c 100644 --- a/tangelo/problem_decomposition/tests/dmet/test_dmet.py +++ b/tangelo/problem_decomposition/tests/dmet/test_dmet.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. @@ -55,6 +55,19 @@ def test_incorrect_number_solvers(self): with self.assertRaises(RuntimeError): DMETProblemDecomposition(opt_dmet) + def test_not_implemented_solver(self): + """Test if a non-implemented solver is raising an error.""" + + opt_dmet = {"molecule": mol_H10_321g, + "fragment_atoms": [1]*10, + "fragment_solvers": "banana", + "electron_localization": Localization.iao, + "verbose": False + } + + with self.assertRaises(NotImplementedError): + DMETProblemDecomposition(opt_dmet) + def test_h10ring_ml_fci(self): """ Tests the result from DMET against a value from a reference implementation with meta-lowdin localization and FCI solution to @@ -148,6 +161,36 @@ def test_solver_mix(self): energy = solver.simulate() self.assertAlmostEqual(energy, -0.94199, places=4) + def test_solver_hf(self): + """Test the energy output of DMET with HF solvers (proof of concept).""" + + opt_dmet = {"molecule": mol_H10_321g, + "fragment_atoms": [1]*10, + "fragment_solvers": "hf", + "electron_localization": Localization.iao, + "verbose": False + } + + solver = DMETProblemDecomposition(opt_dmet) + solver.build() + energy = solver.simulate() + self.assertAlmostEqual(energy, mol_H10_321g.mf_energy, places=4) + + def test_solver_mp2(self): + """Test the energy output of DMET with MP2 solvers.""" + + opt_dmet = {"molecule": mol_H10_321g, + "fragment_atoms": [1]*10, + "fragment_solvers": "mp2", + "electron_localization": Localization.iao, + "verbose": False + } + + solver = DMETProblemDecomposition(opt_dmet) + solver.build() + energy = solver.simulate() + self.assertAlmostEqual(energy, -4.489290, places=4) + def test_fragment_ids(self): """Tests if a nested list of atom ids is provided.""" diff --git a/tangelo/problem_decomposition/tests/dmet/test_dmet_fragment.py b/tangelo/problem_decomposition/tests/dmet/test_dmet_fragment.py index ddea414a6..035693a84 100644 --- a/tangelo/problem_decomposition/tests/dmet/test_dmet_fragment.py +++ b/tangelo/problem_decomposition/tests/dmet/test_dmet_fragment.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/problem_decomposition/tests/dmet/test_dmet_oneshot_loop.py b/tangelo/problem_decomposition/tests/dmet/test_dmet_oneshot_loop.py index 8852b7d77..85c928fb0 100644 --- a/tangelo/problem_decomposition/tests/dmet/test_dmet_oneshot_loop.py +++ b/tangelo/problem_decomposition/tests/dmet/test_dmet_oneshot_loop.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/problem_decomposition/tests/dmet/test_dmet_orbitals.py b/tangelo/problem_decomposition/tests/dmet/test_dmet_orbitals.py index b47ce3648..565e3eac5 100644 --- a/tangelo/problem_decomposition/tests/dmet/test_dmet_orbitals.py +++ b/tangelo/problem_decomposition/tests/dmet/test_dmet_orbitals.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/problem_decomposition/tests/dmet/test_dmet_vqe.py b/tangelo/problem_decomposition/tests/dmet/test_dmet_vqe.py index e59a9117c..11a1cbb35 100644 --- a/tangelo/problem_decomposition/tests/dmet/test_dmet_vqe.py +++ b/tangelo/problem_decomposition/tests/dmet/test_dmet_vqe.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. @@ -15,10 +15,27 @@ import unittest from copy import copy -from tangelo.molecule_library import mol_H4_minao +from tangelo.molecule_library import mol_H4_minao, mol_H10_321g from tangelo.problem_decomposition.dmet.dmet_problem_decomposition import Localization, DMETProblemDecomposition +def define_dmet_frag_as(homo_minus_m=0, lumo_plus_n=0): + + def callable_for_dmet_object(info_fragment): + mf_fragment, _, _, _, _, _, _ = info_fragment + + n_molecular_orb = len(mf_fragment.mo_occ) + + n_lumo = mf_fragment.mo_occ.tolist().index(0.) + n_homo = n_lumo - 1 + + frozen_orbitals = [n for n in range(n_molecular_orb) if n not in range(n_homo-homo_minus_m, n_lumo+lumo_plus_n+1)] + + return frozen_orbitals + + return callable_for_dmet_object + + class DMETVQETest(unittest.TestCase): def test_h4ring_vqe_uccsd(self): @@ -77,6 +94,32 @@ def test_h4ring_vqe_resources(self): self.assertEqual(resources_bk[0]["qubit_hamiltonian_terms"], 5) self.assertEqual(resources_bk[0]["circuit_width"], 2) + def test_h10_vqe_resources(self): + """Resources estimation on H10 ring, with restricted active space.""" + + # Building DMET fragments (with scBK). + opt_dmet = {"molecule": mol_H10_321g, + "fragment_atoms": [1]*10, + "fragment_solvers": ["vqe"]*2 + ["ccsd"]*8, + "fragment_frozen_orbitals": [define_dmet_frag_as(0, 0), define_dmet_frag_as(1, 1)]*5, + "electron_localization": Localization.meta_lowdin, + "verbose": False + } + opt_dmet["solvers_options"] = { + "qubit_mapping": "scbk", + "initial_var_params": "ones", + "up_then_down": True + } + dmet = DMETProblemDecomposition(opt_dmet) + dmet.build() + resources_scbk = dmet.get_resources() + + self.assertEqual(resources_scbk[0]["qubit_hamiltonian_terms"], 9) + self.assertEqual(resources_scbk[0]["circuit_width"], 2) + + self.assertEqual(resources_scbk[1]["qubit_hamiltonian_terms"], 325) + self.assertEqual(resources_scbk[1]["circuit_width"], 6) + if __name__ == "__main__": unittest.main() diff --git a/tangelo/problem_decomposition/tests/dmet/test_osdmet.py b/tangelo/problem_decomposition/tests/dmet/test_osdmet.py index 554477b26..74853cc60 100644 --- a/tangelo/problem_decomposition/tests/dmet/test_osdmet.py +++ b/tangelo/problem_decomposition/tests/dmet/test_osdmet.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. @@ -67,6 +67,23 @@ def test_lio2_sto6g_uhf(self): self.assertAlmostEqual(energy, -156.6243118102, places=4) + def test_notimplemented_uhf_hf_solver(self): + """Tests if setting UHF=True raises an error if a HF solver is selected.""" + + mol_lio2 = SecondQuantizedMolecule(LiO2, q=0, spin=1, basis="STO-6G", frozen_orbitals=None, uhf=True) + + opt_dmet = {"molecule": mol_lio2, + "fragment_atoms": [1, 1, 1], + "fragment_solvers": "hf", + "electron_localization": Localization.nao, + "verbose": False + } + + with self.assertRaises(NotImplementedError): + dmet_solver = DMETProblemDecomposition(opt_dmet) + dmet_solver.build() + dmet_solver.simulate() + if __name__ == "__main__": unittest.main() diff --git a/tangelo/problem_decomposition/tests/incremental/test_ifci_helper.py b/tangelo/problem_decomposition/tests/incremental/test_ifci_helper.py index d1ce1dbf4..bb0c1cdc9 100644 --- a/tangelo/problem_decomposition/tests/incremental/test_ifci_helper.py +++ b/tangelo/problem_decomposition/tests/incremental/test_ifci_helper.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/problem_decomposition/tests/incremental/test_mifno_helper.py b/tangelo/problem_decomposition/tests/incremental/test_mifno_helper.py index 7d2b67c7e..933c3ac48 100644 --- a/tangelo/problem_decomposition/tests/incremental/test_mifno_helper.py +++ b/tangelo/problem_decomposition/tests/incremental/test_mifno_helper.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/problem_decomposition/tests/oniom/__init__.py b/tangelo/problem_decomposition/tests/oniom/__init__.py index 8c1a20422..eac2ac284 100644 --- a/tangelo/problem_decomposition/tests/oniom/__init__.py +++ b/tangelo/problem_decomposition/tests/oniom/__init__.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/problem_decomposition/tests/oniom/test_capping.py b/tangelo/problem_decomposition/tests/oniom/test_capping.py index 9c34707cc..d5cabe980 100644 --- a/tangelo/problem_decomposition/tests/oniom/test_capping.py +++ b/tangelo/problem_decomposition/tests/oniom/test_capping.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/problem_decomposition/tests/oniom/test_oniom.py b/tangelo/problem_decomposition/tests/oniom/test_oniom.py index bd99aa755..3e01ebb67 100644 --- a/tangelo/problem_decomposition/tests/oniom/test_oniom.py +++ b/tangelo/problem_decomposition/tests/oniom/test_oniom.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/problem_decomposition/tests/oniom/test_oniom_quantum.py b/tangelo/problem_decomposition/tests/oniom/test_oniom_quantum.py index 20052ab5f..5f1e87c23 100644 --- a/tangelo/problem_decomposition/tests/oniom/test_oniom_quantum.py +++ b/tangelo/problem_decomposition/tests/oniom/test_oniom_quantum.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/problem_decomposition/tests/qmmm/__init__.py b/tangelo/problem_decomposition/tests/qmmm/__init__.py index 8c1a20422..eac2ac284 100644 --- a/tangelo/problem_decomposition/tests/qmmm/__init__.py +++ b/tangelo/problem_decomposition/tests/qmmm/__init__.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/problem_decomposition/tests/qmmm/test_qmmm.py b/tangelo/problem_decomposition/tests/qmmm/test_qmmm.py index 802de33cb..6758d75d3 100644 --- a/tangelo/problem_decomposition/tests/qmmm/test_qmmm.py +++ b/tangelo/problem_decomposition/tests/qmmm/test_qmmm.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/__init__.py b/tangelo/toolboxes/__init__.py index 8c1a20422..eac2ac284 100644 --- a/tangelo/toolboxes/__init__.py +++ b/tangelo/toolboxes/__init__.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/__init__.py b/tangelo/toolboxes/ansatz_generator/__init__.py index c9ca6c649..b3380ccb3 100644 --- a/tangelo/toolboxes/ansatz_generator/__init__.py +++ b/tangelo/toolboxes/ansatz_generator/__init__.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/_general_unitary_cc.py b/tangelo/toolboxes/ansatz_generator/_general_unitary_cc.py index 8d15e4588..3dcdaa177 100644 --- a/tangelo/toolboxes/ansatz_generator/_general_unitary_cc.py +++ b/tangelo/toolboxes/ansatz_generator/_general_unitary_cc.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/_hea_circuit.py b/tangelo/toolboxes/ansatz_generator/_hea_circuit.py index 5a7884655..c6dc0a9b3 100644 --- a/tangelo/toolboxes/ansatz_generator/_hea_circuit.py +++ b/tangelo/toolboxes/ansatz_generator/_hea_circuit.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/_qubit_cc.py b/tangelo/toolboxes/ansatz_generator/_qubit_cc.py index 1ffbba992..ba10865f2 100644 --- a/tangelo/toolboxes/ansatz_generator/_qubit_cc.py +++ b/tangelo/toolboxes/ansatz_generator/_qubit_cc.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/_qubit_ilc.py b/tangelo/toolboxes/ansatz_generator/_qubit_ilc.py index 96c87575d..2b2f57233 100644 --- a/tangelo/toolboxes/ansatz_generator/_qubit_ilc.py +++ b/tangelo/toolboxes/ansatz_generator/_qubit_ilc.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/_qubit_mf.py b/tangelo/toolboxes/ansatz_generator/_qubit_mf.py index ed7ac1241..eced5b2c4 100644 --- a/tangelo/toolboxes/ansatz_generator/_qubit_mf.py +++ b/tangelo/toolboxes/ansatz_generator/_qubit_mf.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/_unitary_cc_openshell.py b/tangelo/toolboxes/ansatz_generator/_unitary_cc_openshell.py index bee27bc7e..641396c60 100644 --- a/tangelo/toolboxes/ansatz_generator/_unitary_cc_openshell.py +++ b/tangelo/toolboxes/ansatz_generator/_unitary_cc_openshell.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/_unitary_cc_paired.py b/tangelo/toolboxes/ansatz_generator/_unitary_cc_paired.py index 4e4341e71..1d36d1bf3 100644 --- a/tangelo/toolboxes/ansatz_generator/_unitary_cc_paired.py +++ b/tangelo/toolboxes/ansatz_generator/_unitary_cc_paired.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/_unitary_majorana_cc.py b/tangelo/toolboxes/ansatz_generator/_unitary_majorana_cc.py index 818c98225..b8d0622d9 100644 --- a/tangelo/toolboxes/ansatz_generator/_unitary_majorana_cc.py +++ b/tangelo/toolboxes/ansatz_generator/_unitary_majorana_cc.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/adapt_ansatz.py b/tangelo/toolboxes/ansatz_generator/adapt_ansatz.py index c0e103bf9..31137631e 100644 --- a/tangelo/toolboxes/ansatz_generator/adapt_ansatz.py +++ b/tangelo/toolboxes/ansatz_generator/adapt_ansatz.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/ansatz.py b/tangelo/toolboxes/ansatz_generator/ansatz.py index ced5157a7..b26887a3a 100644 --- a/tangelo/toolboxes/ansatz_generator/ansatz.py +++ b/tangelo/toolboxes/ansatz_generator/ansatz.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/ansatz_utils.py b/tangelo/toolboxes/ansatz_generator/ansatz_utils.py index 2f5e4dd8d..48a98a5b1 100644 --- a/tangelo/toolboxes/ansatz_generator/ansatz_utils.py +++ b/tangelo/toolboxes/ansatz_generator/ansatz_utils.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/fermionic_operators.py b/tangelo/toolboxes/ansatz_generator/fermionic_operators.py index b89ad54be..47514cc55 100644 --- a/tangelo/toolboxes/ansatz_generator/fermionic_operators.py +++ b/tangelo/toolboxes/ansatz_generator/fermionic_operators.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/hea.py b/tangelo/toolboxes/ansatz_generator/hea.py index 151761984..5520a83ca 100644 --- a/tangelo/toolboxes/ansatz_generator/hea.py +++ b/tangelo/toolboxes/ansatz_generator/hea.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/ilc.py b/tangelo/toolboxes/ansatz_generator/ilc.py index 7e7a8f352..c7824c710 100644 --- a/tangelo/toolboxes/ansatz_generator/ilc.py +++ b/tangelo/toolboxes/ansatz_generator/ilc.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/penalty_terms.py b/tangelo/toolboxes/ansatz_generator/penalty_terms.py index 7ba176e61..5d81609d3 100644 --- a/tangelo/toolboxes/ansatz_generator/penalty_terms.py +++ b/tangelo/toolboxes/ansatz_generator/penalty_terms.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/puccd.py b/tangelo/toolboxes/ansatz_generator/puccd.py index 62b6a08d5..a75136e8b 100644 --- a/tangelo/toolboxes/ansatz_generator/puccd.py +++ b/tangelo/toolboxes/ansatz_generator/puccd.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/qcc.py b/tangelo/toolboxes/ansatz_generator/qcc.py index 31e6953bb..c56c0c317 100644 --- a/tangelo/toolboxes/ansatz_generator/qcc.py +++ b/tangelo/toolboxes/ansatz_generator/qcc.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/qmf.py b/tangelo/toolboxes/ansatz_generator/qmf.py index 6b127dcdf..f5091d052 100755 --- a/tangelo/toolboxes/ansatz_generator/qmf.py +++ b/tangelo/toolboxes/ansatz_generator/qmf.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/rucc.py b/tangelo/toolboxes/ansatz_generator/rucc.py index 311eaeacc..507489e72 100644 --- a/tangelo/toolboxes/ansatz_generator/rucc.py +++ b/tangelo/toolboxes/ansatz_generator/rucc.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/tests/__init__.py b/tangelo/toolboxes/ansatz_generator/tests/__init__.py index 8c1a20422..eac2ac284 100644 --- a/tangelo/toolboxes/ansatz_generator/tests/__init__.py +++ b/tangelo/toolboxes/ansatz_generator/tests/__init__.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/tests/test_adapt_ansatz.py b/tangelo/toolboxes/ansatz_generator/tests/test_adapt_ansatz.py index b5c3443dc..53fb6efea 100644 --- a/tangelo/toolboxes/ansatz_generator/tests/test_adapt_ansatz.py +++ b/tangelo/toolboxes/ansatz_generator/tests/test_adapt_ansatz.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/tests/test_fermionic_operators.py b/tangelo/toolboxes/ansatz_generator/tests/test_fermionic_operators.py index ed534cfeb..6cff411fe 100644 --- a/tangelo/toolboxes/ansatz_generator/tests/test_fermionic_operators.py +++ b/tangelo/toolboxes/ansatz_generator/tests/test_fermionic_operators.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/tests/test_general_unitary_cc.py b/tangelo/toolboxes/ansatz_generator/tests/test_general_unitary_cc.py index 6c0ad3bd0..d7274bd9f 100644 --- a/tangelo/toolboxes/ansatz_generator/tests/test_general_unitary_cc.py +++ b/tangelo/toolboxes/ansatz_generator/tests/test_general_unitary_cc.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/tests/test_hea.py b/tangelo/toolboxes/ansatz_generator/tests/test_hea.py index b54734505..630bf37dc 100644 --- a/tangelo/toolboxes/ansatz_generator/tests/test_hea.py +++ b/tangelo/toolboxes/ansatz_generator/tests/test_hea.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/tests/test_ilc.py b/tangelo/toolboxes/ansatz_generator/tests/test_ilc.py index c86ab6a3d..299e34a4c 100644 --- a/tangelo/toolboxes/ansatz_generator/tests/test_ilc.py +++ b/tangelo/toolboxes/ansatz_generator/tests/test_ilc.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/tests/test_penalty_terms.py b/tangelo/toolboxes/ansatz_generator/tests/test_penalty_terms.py index 1ee70856c..7d270913e 100644 --- a/tangelo/toolboxes/ansatz_generator/tests/test_penalty_terms.py +++ b/tangelo/toolboxes/ansatz_generator/tests/test_penalty_terms.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/tests/test_puccd.py b/tangelo/toolboxes/ansatz_generator/tests/test_puccd.py index 2f65532a0..ce0f5eb0e 100644 --- a/tangelo/toolboxes/ansatz_generator/tests/test_puccd.py +++ b/tangelo/toolboxes/ansatz_generator/tests/test_puccd.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/tests/test_qcc.py b/tangelo/toolboxes/ansatz_generator/tests/test_qcc.py index 942d73463..1c2e7b117 100644 --- a/tangelo/toolboxes/ansatz_generator/tests/test_qcc.py +++ b/tangelo/toolboxes/ansatz_generator/tests/test_qcc.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/tests/test_qmf.py b/tangelo/toolboxes/ansatz_generator/tests/test_qmf.py index 3760329b2..c680703ad 100644 --- a/tangelo/toolboxes/ansatz_generator/tests/test_qmf.py +++ b/tangelo/toolboxes/ansatz_generator/tests/test_qmf.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/tests/test_rucc.py b/tangelo/toolboxes/ansatz_generator/tests/test_rucc.py index 851360dfd..8afdae1a5 100644 --- a/tangelo/toolboxes/ansatz_generator/tests/test_rucc.py +++ b/tangelo/toolboxes/ansatz_generator/tests/test_rucc.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/tests/test_uccgd.py b/tangelo/toolboxes/ansatz_generator/tests/test_uccgd.py index 8564f9961..723c1ea01 100644 --- a/tangelo/toolboxes/ansatz_generator/tests/test_uccgd.py +++ b/tangelo/toolboxes/ansatz_generator/tests/test_uccgd.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/tests/test_uccsd.py b/tangelo/toolboxes/ansatz_generator/tests/test_uccsd.py index 078bdded0..bf7a6831e 100644 --- a/tangelo/toolboxes/ansatz_generator/tests/test_uccsd.py +++ b/tangelo/toolboxes/ansatz_generator/tests/test_uccsd.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/tests/test_upccgsd.py b/tangelo/toolboxes/ansatz_generator/tests/test_upccgsd.py index c1847b25e..5373aacc0 100644 --- a/tangelo/toolboxes/ansatz_generator/tests/test_upccgsd.py +++ b/tangelo/toolboxes/ansatz_generator/tests/test_upccgsd.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/tests/test_variational_circuit.py b/tangelo/toolboxes/ansatz_generator/tests/test_variational_circuit.py index 948705e6b..20c33746b 100644 --- a/tangelo/toolboxes/ansatz_generator/tests/test_variational_circuit.py +++ b/tangelo/toolboxes/ansatz_generator/tests/test_variational_circuit.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/tests/test_vsqs.py b/tangelo/toolboxes/ansatz_generator/tests/test_vsqs.py index eff018a61..fc540f074 100644 --- a/tangelo/toolboxes/ansatz_generator/tests/test_vsqs.py +++ b/tangelo/toolboxes/ansatz_generator/tests/test_vsqs.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/uccgd.py b/tangelo/toolboxes/ansatz_generator/uccgd.py index 4996ea35f..4e1781d61 100644 --- a/tangelo/toolboxes/ansatz_generator/uccgd.py +++ b/tangelo/toolboxes/ansatz_generator/uccgd.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/uccsd.py b/tangelo/toolboxes/ansatz_generator/uccsd.py index 68c17ea32..3f87c79e1 100644 --- a/tangelo/toolboxes/ansatz_generator/uccsd.py +++ b/tangelo/toolboxes/ansatz_generator/uccsd.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/upccgsd.py b/tangelo/toolboxes/ansatz_generator/upccgsd.py index 52537a172..2b7f7c484 100644 --- a/tangelo/toolboxes/ansatz_generator/upccgsd.py +++ b/tangelo/toolboxes/ansatz_generator/upccgsd.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/variational_circuit.py b/tangelo/toolboxes/ansatz_generator/variational_circuit.py index fd0154784..fc7e8fd98 100644 --- a/tangelo/toolboxes/ansatz_generator/variational_circuit.py +++ b/tangelo/toolboxes/ansatz_generator/variational_circuit.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/ansatz_generator/vsqs.py b/tangelo/toolboxes/ansatz_generator/vsqs.py index d1bf6259c..7144e0d2a 100644 --- a/tangelo/toolboxes/ansatz_generator/vsqs.py +++ b/tangelo/toolboxes/ansatz_generator/vsqs.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/circuits/__init__.py b/tangelo/toolboxes/circuits/__init__.py index 804c42297..df4471bcd 100644 --- a/tangelo/toolboxes/circuits/__init__.py +++ b/tangelo/toolboxes/circuits/__init__.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/circuits/diagonal_coulomb.py b/tangelo/toolboxes/circuits/diagonal_coulomb.py index 27745dad9..88ac4fac2 100644 --- a/tangelo/toolboxes/circuits/diagonal_coulomb.py +++ b/tangelo/toolboxes/circuits/diagonal_coulomb.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/circuits/discrete_clock.py b/tangelo/toolboxes/circuits/discrete_clock.py index 96a6077c4..36102a69e 100644 --- a/tangelo/toolboxes/circuits/discrete_clock.py +++ b/tangelo/toolboxes/circuits/discrete_clock.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/circuits/grid_circuits.py b/tangelo/toolboxes/circuits/grid_circuits.py index 3e741230d..4030d905a 100644 --- a/tangelo/toolboxes/circuits/grid_circuits.py +++ b/tangelo/toolboxes/circuits/grid_circuits.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/circuits/lcu.py b/tangelo/toolboxes/circuits/lcu.py index 4863e7ea1..90a1ce4ff 100644 --- a/tangelo/toolboxes/circuits/lcu.py +++ b/tangelo/toolboxes/circuits/lcu.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/circuits/multiproduct.py b/tangelo/toolboxes/circuits/multiproduct.py index 054c8f933..e47f07f20 100644 --- a/tangelo/toolboxes/circuits/multiproduct.py +++ b/tangelo/toolboxes/circuits/multiproduct.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/circuits/qsp.py b/tangelo/toolboxes/circuits/qsp.py index 3f6ee1ce0..1da5d8226 100644 --- a/tangelo/toolboxes/circuits/qsp.py +++ b/tangelo/toolboxes/circuits/qsp.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/circuits/tests/__init__.py b/tangelo/toolboxes/circuits/tests/__init__.py index 8c1a20422..eac2ac284 100644 --- a/tangelo/toolboxes/circuits/tests/__init__.py +++ b/tangelo/toolboxes/circuits/tests/__init__.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/circuits/tests/test_diagonal_coulomb.py b/tangelo/toolboxes/circuits/tests/test_diagonal_coulomb.py index bcf29ec78..53bf00571 100644 --- a/tangelo/toolboxes/circuits/tests/test_diagonal_coulomb.py +++ b/tangelo/toolboxes/circuits/tests/test_diagonal_coulomb.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/circuits/tests/test_discrete_clock.py b/tangelo/toolboxes/circuits/tests/test_discrete_clock.py index 5ae0ef431..0d12af353 100644 --- a/tangelo/toolboxes/circuits/tests/test_discrete_clock.py +++ b/tangelo/toolboxes/circuits/tests/test_discrete_clock.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/circuits/tests/test_grid.py b/tangelo/toolboxes/circuits/tests/test_grid.py index 4f96297e0..f80bdee45 100644 --- a/tangelo/toolboxes/circuits/tests/test_grid.py +++ b/tangelo/toolboxes/circuits/tests/test_grid.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/circuits/tests/test_lcu.py b/tangelo/toolboxes/circuits/tests/test_lcu.py index 539d92fac..a96370e24 100644 --- a/tangelo/toolboxes/circuits/tests/test_lcu.py +++ b/tangelo/toolboxes/circuits/tests/test_lcu.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/circuits/tests/test_mp.py b/tangelo/toolboxes/circuits/tests/test_mp.py index ec2c09739..acdb070d8 100644 --- a/tangelo/toolboxes/circuits/tests/test_mp.py +++ b/tangelo/toolboxes/circuits/tests/test_mp.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/circuits/tests/test_qsp.py b/tangelo/toolboxes/circuits/tests/test_qsp.py index bb69c9b06..3a5856be9 100644 --- a/tangelo/toolboxes/circuits/tests/test_qsp.py +++ b/tangelo/toolboxes/circuits/tests/test_qsp.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/measurements/__init__.py b/tangelo/toolboxes/measurements/__init__.py index 2eb54a948..3429ccabc 100644 --- a/tangelo/toolboxes/measurements/__init__.py +++ b/tangelo/toolboxes/measurements/__init__.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/measurements/classical_shadows/__init__.py b/tangelo/toolboxes/measurements/classical_shadows/__init__.py index 177ffbe14..58703bee7 100644 --- a/tangelo/toolboxes/measurements/classical_shadows/__init__.py +++ b/tangelo/toolboxes/measurements/classical_shadows/__init__.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/measurements/classical_shadows/adaptive.py b/tangelo/toolboxes/measurements/classical_shadows/adaptive.py index 3c1779159..4a74abb2c 100644 --- a/tangelo/toolboxes/measurements/classical_shadows/adaptive.py +++ b/tangelo/toolboxes/measurements/classical_shadows/adaptive.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/measurements/classical_shadows/classical_shadows.py b/tangelo/toolboxes/measurements/classical_shadows/classical_shadows.py index 1ae481cb6..2470a4b79 100644 --- a/tangelo/toolboxes/measurements/classical_shadows/classical_shadows.py +++ b/tangelo/toolboxes/measurements/classical_shadows/classical_shadows.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/measurements/classical_shadows/derandomized.py b/tangelo/toolboxes/measurements/classical_shadows/derandomized.py index c18360516..7887eba35 100644 --- a/tangelo/toolboxes/measurements/classical_shadows/derandomized.py +++ b/tangelo/toolboxes/measurements/classical_shadows/derandomized.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/measurements/classical_shadows/randomized.py b/tangelo/toolboxes/measurements/classical_shadows/randomized.py index c4ca67433..d1c5e4cb9 100644 --- a/tangelo/toolboxes/measurements/classical_shadows/randomized.py +++ b/tangelo/toolboxes/measurements/classical_shadows/randomized.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/measurements/estimate_measurements.py b/tangelo/toolboxes/measurements/estimate_measurements.py index 5989f46b1..b0a6aed9f 100644 --- a/tangelo/toolboxes/measurements/estimate_measurements.py +++ b/tangelo/toolboxes/measurements/estimate_measurements.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/measurements/qubit_terms_grouping.py b/tangelo/toolboxes/measurements/qubit_terms_grouping.py index 175166f9f..856b1b594 100644 --- a/tangelo/toolboxes/measurements/qubit_terms_grouping.py +++ b/tangelo/toolboxes/measurements/qubit_terms_grouping.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/measurements/tests/__init__.py b/tangelo/toolboxes/measurements/tests/__init__.py index 8c1a20422..eac2ac284 100644 --- a/tangelo/toolboxes/measurements/tests/__init__.py +++ b/tangelo/toolboxes/measurements/tests/__init__.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/measurements/tests/test_adaptive_classical_shadows.py b/tangelo/toolboxes/measurements/tests/test_adaptive_classical_shadows.py index 03ec21370..50dee8ca8 100644 --- a/tangelo/toolboxes/measurements/tests/test_adaptive_classical_shadows.py +++ b/tangelo/toolboxes/measurements/tests/test_adaptive_classical_shadows.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/measurements/tests/test_derandomized_classical_shadows.py b/tangelo/toolboxes/measurements/tests/test_derandomized_classical_shadows.py index e82467584..245840333 100644 --- a/tangelo/toolboxes/measurements/tests/test_derandomized_classical_shadows.py +++ b/tangelo/toolboxes/measurements/tests/test_derandomized_classical_shadows.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/measurements/tests/test_measurements.py b/tangelo/toolboxes/measurements/tests/test_measurements.py index e9c830a44..198998c33 100644 --- a/tangelo/toolboxes/measurements/tests/test_measurements.py +++ b/tangelo/toolboxes/measurements/tests/test_measurements.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/measurements/tests/test_qubit_terms_grouping.py b/tangelo/toolboxes/measurements/tests/test_qubit_terms_grouping.py index 45f5a6083..740d8e442 100644 --- a/tangelo/toolboxes/measurements/tests/test_qubit_terms_grouping.py +++ b/tangelo/toolboxes/measurements/tests/test_qubit_terms_grouping.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/measurements/tests/test_randomized_classical_shadows.py b/tangelo/toolboxes/measurements/tests/test_randomized_classical_shadows.py index d1d213f9d..df73633f0 100644 --- a/tangelo/toolboxes/measurements/tests/test_randomized_classical_shadows.py +++ b/tangelo/toolboxes/measurements/tests/test_randomized_classical_shadows.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/molecular_computation/__init__.py b/tangelo/toolboxes/molecular_computation/__init__.py index 1ddd28a36..111da3552 100644 --- a/tangelo/toolboxes/molecular_computation/__init__.py +++ b/tangelo/toolboxes/molecular_computation/__init__.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/molecular_computation/coefficients.py b/tangelo/toolboxes/molecular_computation/coefficients.py index 0eaa461aa..63b49566b 100644 --- a/tangelo/toolboxes/molecular_computation/coefficients.py +++ b/tangelo/toolboxes/molecular_computation/coefficients.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/molecular_computation/fno.py b/tangelo/toolboxes/molecular_computation/fno.py index 1dfcfb5eb..9b1ac0e0d 100644 --- a/tangelo/toolboxes/molecular_computation/fno.py +++ b/tangelo/toolboxes/molecular_computation/fno.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/molecular_computation/frozen_orbitals.py b/tangelo/toolboxes/molecular_computation/frozen_orbitals.py index fbeee571f..94abc9e59 100644 --- a/tangelo/toolboxes/molecular_computation/frozen_orbitals.py +++ b/tangelo/toolboxes/molecular_computation/frozen_orbitals.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/molecular_computation/integral_solver.py b/tangelo/toolboxes/molecular_computation/integral_solver.py index 7c4088489..f5706e523 100644 --- a/tangelo/toolboxes/molecular_computation/integral_solver.py +++ b/tangelo/toolboxes/molecular_computation/integral_solver.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/molecular_computation/integral_solver_psi4.py b/tangelo/toolboxes/molecular_computation/integral_solver_psi4.py index 32c6124d4..a4879ff8e 100644 --- a/tangelo/toolboxes/molecular_computation/integral_solver_psi4.py +++ b/tangelo/toolboxes/molecular_computation/integral_solver_psi4.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/molecular_computation/integral_solver_pyscf.py b/tangelo/toolboxes/molecular_computation/integral_solver_pyscf.py index fa3af3beb..56ad10256 100644 --- a/tangelo/toolboxes/molecular_computation/integral_solver_pyscf.py +++ b/tangelo/toolboxes/molecular_computation/integral_solver_pyscf.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/molecular_computation/mm_charges_solver.py b/tangelo/toolboxes/molecular_computation/mm_charges_solver.py index fb41cf728..75a62e08c 100644 --- a/tangelo/toolboxes/molecular_computation/mm_charges_solver.py +++ b/tangelo/toolboxes/molecular_computation/mm_charges_solver.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/molecular_computation/molecule.py b/tangelo/toolboxes/molecular_computation/molecule.py index 4784dde4e..0fa15ba84 100644 --- a/tangelo/toolboxes/molecular_computation/molecule.py +++ b/tangelo/toolboxes/molecular_computation/molecule.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/molecular_computation/tests/__init__.py b/tangelo/toolboxes/molecular_computation/tests/__init__.py index 8c1a20422..eac2ac284 100644 --- a/tangelo/toolboxes/molecular_computation/tests/__init__.py +++ b/tangelo/toolboxes/molecular_computation/tests/__init__.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/molecular_computation/tests/test_coefficients.py b/tangelo/toolboxes/molecular_computation/tests/test_coefficients.py index 3a65d84e6..876de968f 100644 --- a/tangelo/toolboxes/molecular_computation/tests/test_coefficients.py +++ b/tangelo/toolboxes/molecular_computation/tests/test_coefficients.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/molecular_computation/tests/test_fno.py b/tangelo/toolboxes/molecular_computation/tests/test_fno.py index 72685a700..45e690876 100644 --- a/tangelo/toolboxes/molecular_computation/tests/test_fno.py +++ b/tangelo/toolboxes/molecular_computation/tests/test_fno.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/molecular_computation/tests/test_frozen_orbitals.py b/tangelo/toolboxes/molecular_computation/tests/test_frozen_orbitals.py index b28b40a0f..68820a9a6 100644 --- a/tangelo/toolboxes/molecular_computation/tests/test_frozen_orbitals.py +++ b/tangelo/toolboxes/molecular_computation/tests/test_frozen_orbitals.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/molecular_computation/tests/test_molecule.py b/tangelo/toolboxes/molecular_computation/tests/test_molecule.py index 18deef12a..87b29a90c 100644 --- a/tangelo/toolboxes/molecular_computation/tests/test_molecule.py +++ b/tangelo/toolboxes/molecular_computation/tests/test_molecule.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/molecular_computation/tests/test_nopyscf.py b/tangelo/toolboxes/molecular_computation/tests/test_nopyscf.py index 760a7e9d9..1fffa4f3b 100644 --- a/tangelo/toolboxes/molecular_computation/tests/test_nopyscf.py +++ b/tangelo/toolboxes/molecular_computation/tests/test_nopyscf.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/molecular_computation/tests/test_psi4.py b/tangelo/toolboxes/molecular_computation/tests/test_psi4.py index 528299f68..46a6971f5 100644 --- a/tangelo/toolboxes/molecular_computation/tests/test_psi4.py +++ b/tangelo/toolboxes/molecular_computation/tests/test_psi4.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/molecular_computation/tests/test_rdms.py b/tangelo/toolboxes/molecular_computation/tests/test_rdms.py index 46a77acb1..130091062 100644 --- a/tangelo/toolboxes/molecular_computation/tests/test_rdms.py +++ b/tangelo/toolboxes/molecular_computation/tests/test_rdms.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/operators/__init__.py b/tangelo/toolboxes/operators/__init__.py index cc5d0b333..45e70da6d 100644 --- a/tangelo/toolboxes/operators/__init__.py +++ b/tangelo/toolboxes/operators/__init__.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/operators/multiformoperator.py b/tangelo/toolboxes/operators/multiformoperator.py index d824bc677..3f3fb0fe9 100644 --- a/tangelo/toolboxes/operators/multiformoperator.py +++ b/tangelo/toolboxes/operators/multiformoperator.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/operators/operators.py b/tangelo/toolboxes/operators/operators.py index 7a592b144..c1dd3389c 100644 --- a/tangelo/toolboxes/operators/operators.py +++ b/tangelo/toolboxes/operators/operators.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/operators/taper_qubits.py b/tangelo/toolboxes/operators/taper_qubits.py index abf4057ea..a95c48219 100644 --- a/tangelo/toolboxes/operators/taper_qubits.py +++ b/tangelo/toolboxes/operators/taper_qubits.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/operators/tests/__init__.py b/tangelo/toolboxes/operators/tests/__init__.py index 8c1a20422..eac2ac284 100644 --- a/tangelo/toolboxes/operators/tests/__init__.py +++ b/tangelo/toolboxes/operators/tests/__init__.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/operators/tests/test_multiformoperator.py b/tangelo/toolboxes/operators/tests/test_multiformoperator.py index 0ce644788..e0426bd49 100644 --- a/tangelo/toolboxes/operators/tests/test_multiformoperator.py +++ b/tangelo/toolboxes/operators/tests/test_multiformoperator.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/operators/tests/test_operators.py b/tangelo/toolboxes/operators/tests/test_operators.py index 98bccd38a..ad71b8e15 100644 --- a/tangelo/toolboxes/operators/tests/test_operators.py +++ b/tangelo/toolboxes/operators/tests/test_operators.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/operators/tests/test_taper_qubits.py b/tangelo/toolboxes/operators/tests/test_taper_qubits.py index 0846aeb3a..4e9ce6560 100644 --- a/tangelo/toolboxes/operators/tests/test_taper_qubits.py +++ b/tangelo/toolboxes/operators/tests/test_taper_qubits.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/operators/tests/test_trim_trivial_qubits.py b/tangelo/toolboxes/operators/tests/test_trim_trivial_qubits.py index 270c817f9..f36a3c400 100644 --- a/tangelo/toolboxes/operators/tests/test_trim_trivial_qubits.py +++ b/tangelo/toolboxes/operators/tests/test_trim_trivial_qubits.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/operators/tests/test_z2_tapering.py b/tangelo/toolboxes/operators/tests/test_z2_tapering.py index 5a2ab9b43..48debc24b 100644 --- a/tangelo/toolboxes/operators/tests/test_z2_tapering.py +++ b/tangelo/toolboxes/operators/tests/test_z2_tapering.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/operators/trim_trivial_qubits.py b/tangelo/toolboxes/operators/trim_trivial_qubits.py index 7d31bfbd3..6f35c6254 100644 --- a/tangelo/toolboxes/operators/trim_trivial_qubits.py +++ b/tangelo/toolboxes/operators/trim_trivial_qubits.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/operators/z2_tapering.py b/tangelo/toolboxes/operators/z2_tapering.py index 28d8ad00d..abf93ac92 100644 --- a/tangelo/toolboxes/operators/z2_tapering.py +++ b/tangelo/toolboxes/operators/z2_tapering.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/optimizers/__init__.py b/tangelo/toolboxes/optimizers/__init__.py index 43df8899c..8859fa9bc 100644 --- a/tangelo/toolboxes/optimizers/__init__.py +++ b/tangelo/toolboxes/optimizers/__init__.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/optimizers/rotosolve.py b/tangelo/toolboxes/optimizers/rotosolve.py index 77b96fc04..808a57a64 100644 --- a/tangelo/toolboxes/optimizers/rotosolve.py +++ b/tangelo/toolboxes/optimizers/rotosolve.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/optimizers/tests/test_rotosolve.py b/tangelo/toolboxes/optimizers/tests/test_rotosolve.py index 70660aead..e251480d6 100644 --- a/tangelo/toolboxes/optimizers/tests/test_rotosolve.py +++ b/tangelo/toolboxes/optimizers/tests/test_rotosolve.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/post_processing/__init__.py b/tangelo/toolboxes/post_processing/__init__.py index 11564f035..a5ed285d7 100644 --- a/tangelo/toolboxes/post_processing/__init__.py +++ b/tangelo/toolboxes/post_processing/__init__.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/post_processing/bootstrapping.py b/tangelo/toolboxes/post_processing/bootstrapping.py index 26292e139..4e1615ca8 100644 --- a/tangelo/toolboxes/post_processing/bootstrapping.py +++ b/tangelo/toolboxes/post_processing/bootstrapping.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/post_processing/extrapolation.py b/tangelo/toolboxes/post_processing/extrapolation.py index d29092041..2f0911797 100644 --- a/tangelo/toolboxes/post_processing/extrapolation.py +++ b/tangelo/toolboxes/post_processing/extrapolation.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/post_processing/histogram.py b/tangelo/toolboxes/post_processing/histogram.py index 222636c88..b80047238 100644 --- a/tangelo/toolboxes/post_processing/histogram.py +++ b/tangelo/toolboxes/post_processing/histogram.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/post_processing/mc_weeny_rdm_purification.py b/tangelo/toolboxes/post_processing/mc_weeny_rdm_purification.py index 7f5537a41..03b1a7df3 100644 --- a/tangelo/toolboxes/post_processing/mc_weeny_rdm_purification.py +++ b/tangelo/toolboxes/post_processing/mc_weeny_rdm_purification.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/post_processing/post_selection.py b/tangelo/toolboxes/post_processing/post_selection.py index 6c4c8b71c..4a2894026 100644 --- a/tangelo/toolboxes/post_processing/post_selection.py +++ b/tangelo/toolboxes/post_processing/post_selection.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/post_processing/tests/__init__.py b/tangelo/toolboxes/post_processing/tests/__init__.py index 8c1a20422..eac2ac284 100644 --- a/tangelo/toolboxes/post_processing/tests/__init__.py +++ b/tangelo/toolboxes/post_processing/tests/__init__.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/post_processing/tests/test_extrapolation.py b/tangelo/toolboxes/post_processing/tests/test_extrapolation.py index af81242ce..99b2441b0 100644 --- a/tangelo/toolboxes/post_processing/tests/test_extrapolation.py +++ b/tangelo/toolboxes/post_processing/tests/test_extrapolation.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/post_processing/tests/test_histogram.py b/tangelo/toolboxes/post_processing/tests/test_histogram.py index a9826ac65..e1219c114 100644 --- a/tangelo/toolboxes/post_processing/tests/test_histogram.py +++ b/tangelo/toolboxes/post_processing/tests/test_histogram.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/post_processing/tests/test_mcweeny_purification.py b/tangelo/toolboxes/post_processing/tests/test_mcweeny_purification.py index e69f38757..a37b79102 100644 --- a/tangelo/toolboxes/post_processing/tests/test_mcweeny_purification.py +++ b/tangelo/toolboxes/post_processing/tests/test_mcweeny_purification.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/post_processing/tests/test_post_selection.py b/tangelo/toolboxes/post_processing/tests/test_post_selection.py index b75af8031..69dda202a 100644 --- a/tangelo/toolboxes/post_processing/tests/test_post_selection.py +++ b/tangelo/toolboxes/post_processing/tests/test_post_selection.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/qubit_mappings/__init__.py b/tangelo/toolboxes/qubit_mappings/__init__.py index f589caed6..144eb9bfe 100644 --- a/tangelo/toolboxes/qubit_mappings/__init__.py +++ b/tangelo/toolboxes/qubit_mappings/__init__.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/qubit_mappings/bravyi_kitaev.py b/tangelo/toolboxes/qubit_mappings/bravyi_kitaev.py index b5b225fd3..dfe422884 100644 --- a/tangelo/toolboxes/qubit_mappings/bravyi_kitaev.py +++ b/tangelo/toolboxes/qubit_mappings/bravyi_kitaev.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/qubit_mappings/combinatorial.py b/tangelo/toolboxes/qubit_mappings/combinatorial.py index f5263e675..7a2b2f65c 100644 --- a/tangelo/toolboxes/qubit_mappings/combinatorial.py +++ b/tangelo/toolboxes/qubit_mappings/combinatorial.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/qubit_mappings/hcb.py b/tangelo/toolboxes/qubit_mappings/hcb.py index c6fa89b89..f919c2ea7 100644 --- a/tangelo/toolboxes/qubit_mappings/hcb.py +++ b/tangelo/toolboxes/qubit_mappings/hcb.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/qubit_mappings/jkmn.py b/tangelo/toolboxes/qubit_mappings/jkmn.py index a0f35438e..74b59362c 100644 --- a/tangelo/toolboxes/qubit_mappings/jkmn.py +++ b/tangelo/toolboxes/qubit_mappings/jkmn.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/qubit_mappings/jordan_wigner.py b/tangelo/toolboxes/qubit_mappings/jordan_wigner.py index 90eb266db..a3c8735de 100644 --- a/tangelo/toolboxes/qubit_mappings/jordan_wigner.py +++ b/tangelo/toolboxes/qubit_mappings/jordan_wigner.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/qubit_mappings/mapping_transform.py b/tangelo/toolboxes/qubit_mappings/mapping_transform.py index cd7623b6b..63ae61ad8 100644 --- a/tangelo/toolboxes/qubit_mappings/mapping_transform.py +++ b/tangelo/toolboxes/qubit_mappings/mapping_transform.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/qubit_mappings/statevector_mapping.py b/tangelo/toolboxes/qubit_mappings/statevector_mapping.py index 2f74d5025..4e8c30673 100644 --- a/tangelo/toolboxes/qubit_mappings/statevector_mapping.py +++ b/tangelo/toolboxes/qubit_mappings/statevector_mapping.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/qubit_mappings/symmetry_conserving_bravyi_kitaev.py b/tangelo/toolboxes/qubit_mappings/symmetry_conserving_bravyi_kitaev.py index 4559bce5b..990ea7634 100644 --- a/tangelo/toolboxes/qubit_mappings/symmetry_conserving_bravyi_kitaev.py +++ b/tangelo/toolboxes/qubit_mappings/symmetry_conserving_bravyi_kitaev.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/qubit_mappings/tests/__init__.py b/tangelo/toolboxes/qubit_mappings/tests/__init__.py index 8c1a20422..eac2ac284 100644 --- a/tangelo/toolboxes/qubit_mappings/tests/__init__.py +++ b/tangelo/toolboxes/qubit_mappings/tests/__init__.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/qubit_mappings/tests/test_bravyi_kitaev.py b/tangelo/toolboxes/qubit_mappings/tests/test_bravyi_kitaev.py index e5761df1e..8fcf9fa45 100644 --- a/tangelo/toolboxes/qubit_mappings/tests/test_bravyi_kitaev.py +++ b/tangelo/toolboxes/qubit_mappings/tests/test_bravyi_kitaev.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/qubit_mappings/tests/test_combinatorial.py b/tangelo/toolboxes/qubit_mappings/tests/test_combinatorial.py index 44b6c472c..9945b2cb3 100644 --- a/tangelo/toolboxes/qubit_mappings/tests/test_combinatorial.py +++ b/tangelo/toolboxes/qubit_mappings/tests/test_combinatorial.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/qubit_mappings/tests/test_mapping_transform.py b/tangelo/toolboxes/qubit_mappings/tests/test_mapping_transform.py index 7de9c72b2..2ca7c49e2 100644 --- a/tangelo/toolboxes/qubit_mappings/tests/test_mapping_transform.py +++ b/tangelo/toolboxes/qubit_mappings/tests/test_mapping_transform.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/qubit_mappings/tests/test_qubitizer.py b/tangelo/toolboxes/qubit_mappings/tests/test_qubitizer.py index 4e033650c..f67104a57 100644 --- a/tangelo/toolboxes/qubit_mappings/tests/test_qubitizer.py +++ b/tangelo/toolboxes/qubit_mappings/tests/test_qubitizer.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/qubit_mappings/tests/test_statevector_mapping.py b/tangelo/toolboxes/qubit_mappings/tests/test_statevector_mapping.py index aba15bf23..f297ca1ee 100644 --- a/tangelo/toolboxes/qubit_mappings/tests/test_statevector_mapping.py +++ b/tangelo/toolboxes/qubit_mappings/tests/test_statevector_mapping.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/unitary_generator/__init__.py b/tangelo/toolboxes/unitary_generator/__init__.py index b84e5a04d..8bf3b3fce 100644 --- a/tangelo/toolboxes/unitary_generator/__init__.py +++ b/tangelo/toolboxes/unitary_generator/__init__.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/unitary_generator/tests/__init__.py b/tangelo/toolboxes/unitary_generator/tests/__init__.py index 8c1a20422..eac2ac284 100644 --- a/tangelo/toolboxes/unitary_generator/tests/__init__.py +++ b/tangelo/toolboxes/unitary_generator/tests/__init__.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/unitary_generator/tests/test_unitaries.py b/tangelo/toolboxes/unitary_generator/tests/test_unitaries.py index aa185854b..bd9564ffc 100644 --- a/tangelo/toolboxes/unitary_generator/tests/test_unitaries.py +++ b/tangelo/toolboxes/unitary_generator/tests/test_unitaries.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/unitary_generator/trotter_suzuki.py b/tangelo/toolboxes/unitary_generator/trotter_suzuki.py index 1888f902b..4772017c2 100644 --- a/tangelo/toolboxes/unitary_generator/trotter_suzuki.py +++ b/tangelo/toolboxes/unitary_generator/trotter_suzuki.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/unitary_generator/unitary.py b/tangelo/toolboxes/unitary_generator/unitary.py index a43610cc1..c1ac033eb 100644 --- a/tangelo/toolboxes/unitary_generator/unitary.py +++ b/tangelo/toolboxes/unitary_generator/unitary.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License. diff --git a/tangelo/toolboxes/unitary_generator/unitary_circuit.py b/tangelo/toolboxes/unitary_generator/unitary_circuit.py index a7c92cafe..60d2daed5 100644 --- a/tangelo/toolboxes/unitary_generator/unitary_circuit.py +++ b/tangelo/toolboxes/unitary_generator/unitary_circuit.py @@ -1,4 +1,4 @@ -# Copyright 2023 Good Chemistry Company. +# Copyright SandboxAQ 2021-2024. # # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except in compliance with the License.