Add hardware-efficient particle-conserving ansatz U2 #876
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soranjh
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qchem ⚛️
Codecov Report
@@ Coverage Diff @@
## master #876 +/- ##
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Coverage 97.85% 97.86%
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Files 145 146 +1
Lines 9932 9973 +41
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+ Hits 9719 9760 +41
Misses 213 213
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soranjh
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mariaschuld
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Nov 9, 2020
mariaschuld
reviewed
Nov 9, 2020
mariaschuld
reviewed
Nov 9, 2020
Co-authored-by: agran2018 <45397799+agran2018@users.noreply.github.com> Co-authored-by: Maria Schuld <mariaschuld@gmail.com>
ixfoduap
reviewed
Nov 13, 2020
Co-authored-by: ixfoduap <40441298+ixfoduap@users.noreply.github.com>
Co-authored-by: agran2018 <45397799+agran2018@users.noreply.github.com>
ixfoduap
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Nov 17, 2020
alejomonbar
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Dec 1, 2020
* Add the ParticleConservingU2 template
antalszava
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Dec 9, 2020
* Test for comparing different devices with the default device * Update test_compare_default_qubit.py with the suggestions of Pennylane team * Test for comparing different devices with the default device * Update test_compare_default_qubit.py with the suggestions of Pennylane team * Enable tape mode in tests (#859) * backup * add fixture * polish * polish2 * Update tests/templates/test_integration.py * add execution property to Device class for tracking the number of device executions over a QNodes lifetime (#853) * add execution property to Device class for tracking the number of device executions over a QNodes lifetime, add unit tests for tracking device executions * reformat files with black, update execution to num_executions, reformat existing exceptions, update num_executions docstring * Fix typo in test_device_executions docstring Co-authored-by: Nathan Killoran <co9olguy@users.noreply.github.com> * move _num_executions counter to execute() method for _device and _qubit_device, move corresponding unit tests to appropriate locations * update CHANGELOG.md to include num_executions * Add Anthony Hayes to list of contributers in CHANGEOG.md Co-authored-by: Maria Schuld <mariaschuld@gmail.com> Co-authored-by: Nathan Killoran <co9olguy@users.noreply.github.com> Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Adds handling of single-qubit Paulis and all-identity Pauli to PauliRot operation. (#860) * Fix PauliRot to work for single-qubit case with int-specified wire. * Fix matrix construction for all-identity Pauli. * Ensure PauliRot decomposition handles all-identity case. * Adds tests for single-qubit PauliRot matrix, and identity decomp. * Updated changelog. * Removed single-qubit matrix test since this was not the original single-qubit issue. * Added PR link to changelog. * Run black formatting. * Run black through command line. * Update .github/CHANGELOG.md Co-authored-by: antalszava <antalszava@gmail.com> * Reverted stuff that was reformatted by emacs black. * Fixes decomposition to also handle integer wires. * Update codecov.yml * Fixed eigvals to work for all-identity case, and updated tests. Co-authored-by: Olivia Di Matteo <dimatteo.olivia@gmail.com> Co-authored-by: antalszava <antalszava@gmail.com> Co-authored-by: Josh Izaac <josh146@gmail.com> * Updating collections and VQECost to work in tape mode (#863) * backup * add fixture * polish * polish2 * Update tests/templates/test_integration.py * [WIP] Updating collections to work in tape mode * more * black and linting * skip test with race condition * Add VQECost support * add more tests * update changelog * Update pennylane/collections/map.py * Update pennylane/tape/__init__.py * suggested changes * suggested changes Co-authored-by: Maria Schuld <mariaschuld@gmail.com> * Build many-body observables in PL-QChem using FermionOperator data structure (#854) * Modify the 'observable' function to build PL observables from a list of FermionOperators * Modify unit tests for the 'observable' function * Modify functions 'one_particle' and 'two_particle' to build FermionOperators * Modify unit tests for 'one_particle' function * Polish 'one_particle' and 'two_particle' functions * Modify unit test for the 'two_particle' and 'one_particle' functions * Add missing contribution due to core orbitals to the 'two_particle' function * Modify unit tests for 'two_particle' function * Update 'CHANGELOG.md' * Remove trailing spaces * Update 'CHANGELOG.md' * Polish docstrings * Apply suggestions from code review * Polsih the docstring of 'observable' * Adds basic resource estimation to quantum tapes. (#862) * Adds resource estimation and depth to quantum tape. (Untested.) * Fixed depth calculation to include only observables. Added tests. * Add new feature to changelog. * Run black. * Change accessing of graph to satisfy CodeFactor. * Update pennylane/tape/circuit_graph.py Co-authored-by: Nathan Killoran <co9olguy@users.noreply.github.com> * Update pennylane/tape/circuit_graph.py Co-authored-by: Josh Izaac <josh146@gmail.com> * Update pennylane/tape/tapes/tape.py Co-authored-by: Josh Izaac <josh146@gmail.com> * Added usage examples to code doc strings. * Fixed typo. * Replaced truncated graph by operation subgraph. * Full replacement of truncated graph with operation graph. * Change default values of depth to None, adjust tests. * Update .github/CHANGELOG.md Co-authored-by: Josh Izaac <josh146@gmail.com> * Update pennylane/tape/circuit_graph.py Co-authored-by: Josh Izaac <josh146@gmail.com> * Update pennylane/tape/circuit_graph.py Co-authored-by: Josh Izaac <josh146@gmail.com> * Switch from properties to methods for resource estimation. * Update pennylane/tape/circuit_graph.py Co-authored-by: Josh Izaac <josh146@gmail.com> Co-authored-by: Olivia Di Matteo <dimatteo.olivia@gmail.com> Co-authored-by: Nathan Killoran <co9olguy@users.noreply.github.com> Co-authored-by: Josh Izaac <josh146@gmail.com> * Updating qnn.TorchLayer to work in tape mode (#865) * backup * add fixture * polish * polish2 * Update tests/templates/test_integration.py * [WIP] Updating collections to work in tape mode * more * black and linting * skip test with race condition * Add VQECost support * add more tests * Updating qnn.TorchLayer to work in tape mode * update changelog * fixes * fixes * Apply suggestions from code review Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> Co-authored-by: Maria Schuld <mariaschuld@gmail.com> Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> Co-authored-by: Nathan Killoran <co9olguy@users.noreply.github.com> * Updating qnn.KerasLayer to work in tape mode (#869) * Update qnn.keras for tape mode * Add tape mode evaluate * Work on tests * Update qnode * Tests working * Update changelog * Fix weird behaviour * Remove extra attribute * Add support for backprop * Apply suggestions from code review Co-authored-by: Josh Izaac <josh146@gmail.com> * Apply suggestions * merge master Co-authored-by: Nathan Killoran <co9olguy@users.noreply.github.com> Co-authored-by: Josh Izaac <josh146@gmail.com> * Make caching compatible with batch execution (#851) * dummy change * rewrite num_diff method internally * undo dummy change needed to open pr * more * use deep copy * rewrite param shift method * more * more * backup * polish param shift method * docs * backup * typos * backup * make postprocessing of finite diff depend on order * fix operation copies * backup * attempt to fix tests * fixing tests * temporarily fix copying * finish param shift var * blacking the code * blacking the code * pylint * fix black * fix black * test black * black * fix function naming * all bugs fixed but inverse * Revert "fix function naming" This reverts commit c8eb906. * struggling with tape construction using inverse gates * try to get reversible to work * reversible tape working * refactor cv param shift (expval) method * remove middle functions in cv param shift -> now variance test failing to call them * port CV var * linting * basic rewrite of jacobian loop * rewrite jacobian loop * test jacobian tape passing * working parameter shift tests * CV tests passing * reversible tape working * all tests passing * linting * use a flat tape list * black * add batch_execute functions to device and qubit_device * black * backup * docstrings * remove deepcopying (#845) * polish * docstrings * polishing * linting * Update pennylane/operation.py Co-authored-by: Nathan Killoran <co9olguy@users.noreply.github.com> * Update pennylane/operation.py Co-authored-by: Nathan Killoran <co9olguy@users.noreply.github.com> * Update pennylane/tape/tapes/qubit_param_shift.py Co-authored-by: Nathan Killoran <co9olguy@users.noreply.github.com> * Update pennylane/tape/tapes/reversible.py Co-authored-by: Nathan Killoran <co9olguy@users.noreply.github.com> * make tests pass * add test for batch_execute * polish * polish2 * skip tests if interface not imported * fix test * Update pennylane/_device.py Co-authored-by: Josh Izaac <josh146@gmail.com> * update copy semantics * Josh review * Update pennylane/tape/tapes/reversible.py Co-authored-by: Nathan Killoran <co9olguy@users.noreply.github.com> * more * suggested changes * suggested changes * Update pennylane/tape/tapes/reversible.py Co-authored-by: Nathan Killoran <co9olguy@users.noreply.github.com> * suggested changes * added copying tests * more copying tests * another test * Update pennylane/tape/tapes/reversible.py * Update pennylane/tape/tapes/cv_param_shift.py Co-authored-by: Nathan Killoran <co9olguy@users.noreply.github.com> * backup * reset fix implemented, still 4 cache tests not passing * backup * improve tests * Use caching in device * polisg * Add argument * Update devs * Fix jacobian tape * Fix tests * Remove extra test * Only allow caching in tape mode * Update test docstring * Move * Update tests * Prevent use in backprop mode * Update changelog * Update TODO * Update docstring * Apply black * Fix test * Apply black * Remove tests and update docstrings * Update changelog * Minor improvements * Remove unused import * Remove mention of caching in changelog * Apply suggestions from code review Co-authored-by: Nathan Killoran <co9olguy@users.noreply.github.com> * Update changelog * Rename caching to cache in qubit device * Rename caching to cache * Remove extra methods * Update docstrings * Apply suggestion * Remove extra caching line Co-authored-by: Maria Schuld <mariaschuld@gmail.com> Co-authored-by: Josh Izaac <josh146@gmail.com> Co-authored-by: Nathan Killoran <co9olguy@users.noreply.github.com> Co-authored-by: antalszava <antalszava@gmail.com> * Add the sqrt X gate (#871) * Add the sqrt X (SX) gate Issue #868 * Add inverse and fix docs spacing inverse still isn't testing correctly * fixing matrix vrs _matrix * edit changelog * edit changelog * grammar fix Co-authored-by: Josh Izaac <josh146@gmail.com> * another typo Co-authored-by: antalszava <antalszava@gmail.com> * switch decomposition order * Update .github/CHANGELOG.md Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Update .github/CHANGELOG.md Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Apply suggestions from code review Co-authored-by: antalszava <antalszava@gmail.com> Co-authored-by: Josh Izaac <josh146@gmail.com> * add to default_mixed, test default_qubit, test decomposition * Update .github/CHANGELOG.md Co-authored-by: Josh Izaac <josh146@gmail.com> Co-authored-by: antalszava <antalszava@gmail.com> Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Small update in DisplacementEmbedding docstring (#879) * Update displacement.py * Update pennylane/templates/embeddings/displacement.py Co-authored-by: Josh Izaac <josh146@gmail.com> Co-authored-by: Maria Schuld <mariaschuld@gmail.com> Co-authored-by: Josh Izaac <josh146@gmail.com> * Update the templates quickstart (#880) * default_qubit to use the hard-coded inverses (#872) * default_qubit to use the hard-coded inverses Issue #870 * Add to changelog Co-authored-by: antalszava <antalszava@gmail.com> Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Add representation to MeasurementProcess (#883) * add repr method * fix a test * polish * Update pennylane/tape/measure.py Co-authored-by: Josh Izaac <josh146@gmail.com> * Update pennylane/tape/measure.py Co-authored-by: Josh Izaac <josh146@gmail.com> * Use dense matrices in mottonen state preparation (#864) * backup * refactor * refactor complete * add angle equation * polish * polish * simplify code more * black * polish equation * Update pennylane/templates/state_preparations/mottonen.py * Update pennylane/templates/state_preparations/mottonen.py * Update pennylane/templates/state_preparations/mottonen.py * reverse wires * docstrings * backup * update qasm * make all test run * docstring polish * backup * make tests pass * black * typo * one more typo * delete unused import * Update pennylane/templates/state_preparations/mottonen.py Co-authored-by: Olivia Di Matteo <2068515+glassnotes@users.noreply.github.com> * Update pennylane/templates/state_preparations/mottonen.py Co-authored-by: Olivia Di Matteo <2068515+glassnotes@users.noreply.github.com> * Update pennylane/templates/state_preparations/mottonen.py Co-authored-by: Olivia Di Matteo <2068515+glassnotes@users.noreply.github.com> * polish * Update pennylane/templates/state_preparations/mottonen.py Co-authored-by: Olivia Di Matteo <2068515+glassnotes@users.noreply.github.com> * Update tests/templates/test_state_preparations.py Co-authored-by: Nathan Killoran <co9olguy@users.noreply.github.com> * Update pennylane/templates/state_preparations/mottonen.py Co-authored-by: Nathan Killoran <co9olguy@users.noreply.github.com> * Update pennylane/templates/state_preparations/mottonen.py Co-authored-by: Josh Izaac <josh146@gmail.com> * speed up theta * black * Update pennylane/templates/state_preparations/mottonen.py Co-authored-by: Olivia Di Matteo <2068515+glassnotes@users.noreply.github.com> * black * update changelog Co-authored-by: Olivia Di Matteo <2068515+glassnotes@users.noreply.github.com> Co-authored-by: Nathan Killoran <co9olguy@users.noreply.github.com> Co-authored-by: Josh Izaac <josh146@gmail.com> * Update jacobian_tape.py (#891) * AngleEmbedding fewer features than qubits temp func (#881) * Test for AngleEmbedding where there are fewer features than qubits * Adjust * Temp func for no shape check broadcast * Docstring * TODO * format * just limit wires * black * check_shape Returns in docstring Co-authored-by: Maria Schuld <mariaschuld@gmail.com> * Fixes bug where binary operations on PennyLane tensors results in an incorrect requires_grad attribute (#889) * Fixes bug where binary operations on PennyLane tensors resulted in an incorrect requires_grad attribute * linting * linting * more * more * more * more * final bug quashing * remove prints * suggested changes Co-authored-by: Maria Schuld <mariaschuld@gmail.com> * Support returning commuting observables on the same wire (#882) * Prevent multiple observables on one wire * Add test * Add to changelog * Update changelog * Prevent variances as well * Fix test * Fix test * Fix typo * Update changelog * Prevent sampling on same wire * Add prototype version * Add test * Remove constant * Integrate expand in qubit device * Add to expand_tape * Revert qnode changes * Update naming * Only expand when needed * Remove test from qnode * Add to test * Correct changelog * Update changelog * Remove strict checks * Add comment * Add error * Update tests * Prevent expanding in qnode if using qubit device: * Run black * Revert qubit device * Move functionality to qnode * Move tests * Update tests * Update spacing * Run black * Fix tests * Revert qubit dev * Only expand observables if they share a wire * Only expand observables that share a wire * Fix tests * Apply isort * Fix isort * Apply suggestions from code review * parametrize test * Fix CI checks: * Actually fix CI * Update test * Factor out to a method * Fix test * Remove new line * Minor updates * Change variable name * Update docstring * Add hardware-efficient particle-conserving ansatz U1 (#875) * Add the ParticleConservingU1 template * Add checks to 'ParticleConservingU1' template * Add check to 'ParticleConservingU1' template * Import the new template and add it to the documentation * Remove trailing space * Fix typo in the docstring * Add functions to generate initial parameters for the 'ParticleConservingU1' template * Remove trailing whitespaces * Add unit test for ParticleConservingU1 template * Add comments in the unit test * Polish unit test * Complete unit test 'test_particle_conserving_u1_operations' * Remove qchem dependency from the unit test * Add test 'test_particle_conserving_u1_exceptions' * Add test 'test_integration' * Remove print line * Add functions 'particle_conserving_u1_normal' and 'particle_conserving_u1_uniform' to INIT_KWARGS_SHAPES in 'test_init.py' * Add unit tests for the functions 'particle_conserving_u1_uniform' and 'particle_conserving_u1_normal' * Improve unit tests for 'particle_conserving_u1_uniform` and particle_conserving_u1_normal' * Polish docstrings * Add 'ParticleConservingU1' template to the integration tests * Improve on the docstrings * Remove trailing space * Improve on the docstrings and update 'CHANGELOG.md' * Polish docstrings * Reduce size of figures in the docstring * Reduce size of image in the docstring * Scale image * Add link to PL's operations page * Polish docstring * Apply suggestions from code review Co-authored-by: Maria Schuld <mariaschuld@gmail.com> * Apply suggestions from code review * Remove 'check_type' import * Adjust size of figure * Adjust thumbnail image size * Adjust aspect ratio of thumbnail figure * Scale thumbnail * Add new thumbnail * Apply suggestions from code review Co-authored-by: Maria Schuld <mariaschuld@gmail.com> * Apply suggestions from code review * Increase slightly the size of the figures * Adjust size of the figures * Apply suggestions from code review Co-authored-by: ixfoduap <40441298+ixfoduap@users.noreply.github.com> * Apply suggestions from code review * Apply suggestions from code review * Add new function to test the decomposition of U1ex * Polish 'test_decomposition_u1ex' * Apply suggestions from code review Co-authored-by: antalszava <antalszava@gmail.com> Co-authored-by: ixfoduap <40441298+ixfoduap@users.noreply.github.com> * Apply suggestions from code review * Fix identation in the docstring * Polish docstring * Polish docstring Co-authored-by: Maria Schuld <mariaschuld@gmail.com> Co-authored-by: ixfoduap <40441298+ixfoduap@users.noreply.github.com> Co-authored-by: antalszava <antalszava@gmail.com> * Unwrap tensor in random_layer (#893) * Unwrap in random_layer if necessary; add test * Docstring, default.qubit * Test unwrapped gradient; update docstring * Docstring * Add qml.density_matrix QNode return with partial trace capabilities (#878) * First implementation of density matrix for the default_qubit device * Update with first tests. * Black formatting. * Correct default.qubit, add default.mixed and add tests. * Unecessary enable tape removed * Update pennylane/_qubit_device.py Co-authored-by: Josh Izaac <josh146@gmail.com> * Update pennylane/_qubit_device.py Co-authored-by: Josh Izaac <josh146@gmail.com> * Update pennylane/_qubit_device.py Co-authored-by: Josh Izaac <josh146@gmail.com> * Update pennylane/devices/default_mixed.py Co-authored-by: Josh Izaac <josh146@gmail.com> * Update tests/tape/test_tape_measure.py Co-authored-by: Josh Izaac <josh146@gmail.com> * Update pennylane/devices/default_mixed.py Co-authored-by: Josh Izaac <josh146@gmail.com> * Update tests/tape/test_tape_measure.py Co-authored-by: Josh Izaac <josh146@gmail.com> * Update tests/tape/test_tape_measure.py Co-authored-by: Josh Izaac <josh146@gmail.com> * Update tests/tape/test_tape_measure.py Co-authored-by: Josh Izaac <josh146@gmail.com> * Changes from review * Add test for all wires (density matrix) * Better coverage * Update changelod.md * Update from second review. * Blank line changelog * Update changelog * Update .github/CHANGELOG.md Co-authored-by: Josh Izaac <josh146@gmail.com> * Update from third review * Update pennylane/tape/measure.py Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Update pennylane/devices/default_mixed.py Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Update pennylane/devices/default_qubit.py Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Add density_matrix to tape.__init__ Co-authored-by: Josh Izaac <josh146@gmail.com> Co-authored-by: antalszava <antalszava@gmail.com> Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Adding functions for agnostic tensor manipulations (#886) * [WIP] Adding a container class for unified array manipulations * linting * fix docs * add tests * linting * add autograd tests * add autograd tests * add torch tests * add tf tests * full coverage * docstring * Apply suggestions from code review * changes * Change to functional approach * add more docstrings * fix docs * linting * coverage * finish tests * Apply suggestions from code review Co-authored-by: Nathan Killoran <co9olguy@users.noreply.github.com> * fix typos * Apply suggestions from code review Co-authored-by: Nathan Killoran <co9olguy@users.noreply.github.com> * bug fix * Apply suggestions from code review Co-authored-by: Nathan Killoran <co9olguy@users.noreply.github.com> Co-authored-by: Maria Schuld <mariaschuld@gmail.com> * Update pennylane/tensorbox/tensorbox.py Co-authored-by: Nathan Killoran <co9olguy@users.noreply.github.com> * suggested changes * suggested changes * change * update changelog Co-authored-by: Nathan Killoran <co9olguy@users.noreply.github.com> Co-authored-by: Maria Schuld <mariaschuld@gmail.com> * Add tensor unwrapping in BaseQNode for keyword arguments (#903) * Fix in BaseQNode * Add staticmethod for unwrapping (codefactor); remove import * Change to check that spots init_state difference earlier * CHANGELOG * Update * Use recorder to check gates used * Test docstrings * Fix gradient in tape mode when measurements are independent of a parameter (#901) * Fix batch execution for parameters that are independent of observable * Add test * Remove extra indent * Fixes #709 (#899) * Fixes #709 * Conform to PEP8 * Fixes formatting using black * * Added a conditional test for a GPU enabled environment * Added changelog/contribution. * Fixed also for the tape mode * Fixes a condition to run a CUDA related test * Fixes a bug in test * Update .github/CHANGELOG.md Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Update tests/qnn/test_qnn_torch.py Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Update tests/qnn/test_qnn_torch.py Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Update tests/qnn/test_qnn_torch.py Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Indentation correction Co-authored-by: Josh Izaac <josh146@gmail.com> Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Followup #899 (#906) Fixes CUDA test * Fixes bug in the QAOA _diagonal_terms function to take into account the queuing refactor (#905) * Fixes bug in the QAOA _diagonal_terms function to take into account the queuing refactor * update changelog * Update .github/CHANGELOG.md Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Allow PennyLane to rescan and refresh available plugin devices within the same Python runtime (#907) * Fix entrypoint colab bug * more * more * final * linting * doc fix * Apply suggestions from code review * suggested changes Co-authored-by: antalszava <antalszava@gmail.com> * Add decomposition for CRot gate (#908) * Add decomposition * Add test * Update decomposition * Update changelog * Add more parameter options * Support in non tape mode * Update test to accommodate tape mode * Add comment * Add hardware-efficient particle-conserving ansatz U2 (#876) * Add the ParticleConservingU2 template * VQECost can optimize observables using the grouping module (#902) * First attempt * Add first version * Add test * Add to test * Add to tests * Run black * Remove trailing whitespace * Add to documentation * Add to changelog * Minor corrections * Prevent calculation of the metric tensor in optimize mode * Add test * Apply checks * Minor update * Move to new feature * Apply suggestions from code review Co-authored-by: Josh Izaac <josh146@gmail.com> * Add mention of grouping module in changelog * Apply suggestiosn * Fix error in example * Update .github/CHANGELOG.md * Update .github/CHANGELOG.md * Fix changelog Co-authored-by: Josh Izaac <josh146@gmail.com> * Rename VQECost to ExpvalCost (#913) * Rename VQECost to ExpvalCost * Add VQECost as deprecated * Add to changelog * Update PR number * Revert changes to changelog * Change a to an * Add pylint exception * Remove VQECost from docs * Reintroduce docstring * Support returning the metric tensor of ExpvalCost in tape mode (#911) * First attempt * Support old qnode in tape mode * Add test * Switch to disabling and re-enabling tape * Try with tests * Make warnings appear for users * Fix test * Remove the _wires arg * Remove reference to VQECost * Add to changelog * Rename * Fix CI checks * Apply suggestions from code review Co-authored-by: Josh Izaac <josh146@gmail.com> * Add hard-coded expected val Co-authored-by: Josh Izaac <josh146@gmail.com> * Modify qml.grad so that it stores and makes accessible the value of the intermediate forward pass (#914) * Modify qml.grad so that it stores and makes accessible the value of the intermediate forward pass * fix * linting * fix docs * add tests * update changelog * Update pennylane/__init__.py * suggested changes * Update pennylane/__init__.py Co-authored-by: Theodor <theodor@xanadu.ai> Co-authored-by: Theodor <theodor@xanadu.ai> * Remove mention of travis (#917) * Define the generator for the MultiRZ operation (#912) * [WIP] Define the generator for the MultiRZ operation * Save recalculating generator * Apply black * Add test * Add to changelog Co-authored-by: trbromley <brotho02@gmail.com> Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Support for MultiRZ and CRot in default.qubit.tf (#921) * Adding MultiRZ default.tensor.tf func * Add tests; docstrings; update * String compare * Temporarily remove CRot support so that it gets decomposed * Formatting * Fix * Integration tests for parametrized gates taking a tf variable * Update pennylane/devices/tf_ops.py Co-authored-by: Josh Izaac <josh146@gmail.com> * Changelog Co-authored-by: Josh Izaac <josh146@gmail.com> * Fixes bug in tape.set_parameters() (#923) * Fixes bug in tape.set_parameters() * add test * re add test * suggested changes * Allow optimizers to return cost function output via opt step (#916) * Modify qml.grad so that it stores and makes accessible the value of the intermediate forward pass * fix * linting * fix docs * add tests * update changelog * Update pennylane/__init__.py * suggested changes * Update pennylane/__init__.py Co-authored-by: Theodor <theodor@xanadu.ai> * Move grad and jacobian * Fix optimizers * Fix for user-defined gradients * Run black * Fix pylint issues * Remove autograd functions from docs * Apply suggestions from code review Co-authored-by: Josh Izaac <josh146@gmail.com> * Simplify compute_gradient * Raise error in step_and_cost for gradient-free opts * Remove step_and_cost from rotosolve/-select * Add simple tests * update changelog * Revert changes * Add example to changelog * Apply suggestions from code review Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Apply suggestions from code review Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Update step calculations * Fix tests * Add rotosolve/-select * Apply suggestions from code review Co-authored-by: Josh Izaac <josh146@gmail.com> * Apply suggestions from code review Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Update docstring * Fix docstrings Co-authored-by: Josh Izaac <josh146@gmail.com> Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Add support for arbitrary linear combination gradient recipes (#909) * Have positive and negative multiplier and shift values * No print * Formatting * 3 element terms for grad_recipes; qubit okay; CV draft * CV for tape mode * Comments * Remove unused * Formatting * Solve casting by specifying dtype at creation * No casting needed for shifted * Update module docstring and Operation.grad_recipe docstring * Development guide update * Wording * Adding tests; adding error raised for unsupported logic for tape second-order CV case * No f strings * Update pennylane/qnodes/cv.py Co-authored-by: Josh Izaac <josh146@gmail.com> * Update pennylane/tape/tapes/cv_param_shift.py * Simplify using np.dot in CV param shift tape * Update tests/qnodes/test_qnode_cv.py Co-authored-by: Josh Izaac <josh146@gmail.com> * get_parameter_shift in tape mode as per Josh's suggestion; use that * Changelog * Update tests/tape/tapes/test_cv_param_shift.py Co-authored-by: Josh Izaac <josh146@gmail.com> * Update .github/CHANGELOG.md Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * merge in changes from 915 * Update pennylane/operation.py Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Update grad recipe formulae as per Tom's suggestions * Update other formula in comment * CHANGELOG * Add rendering img url approach * Plus * Update pennylane/operation.py Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Applying review suggestions * Update doc/development/plugins.rst * Update pennylane/operation.py * equation formatting fixes Co-authored-by: Josh Izaac <josh146@gmail.com> Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Adding controlled rotation gradients (#915) * Have positive and negative multiplier and shift values * No print * Formatting * 3 element terms for grad_recipes; qubit okay; CV draft * CV for tape mode * Comments * Remove unused * Formatting * Solve casting by specifying dtype at creation * No casting needed for shifted * Update module docstring and Operation.grad_recipe docstring * Development guide update * Wording * Adding tests; adding error raised for unsupported logic for tape second-order CV case * No f strings * adding CX gradient recipe * Update pennylane/qnodes/cv.py Co-authored-by: Josh Izaac <josh146@gmail.com> * Update pennylane/tape/tapes/cv_param_shift.py * more * more * more tests * fix typo * Apply suggestions from code review Co-authored-by: antalszava <antalszava@gmail.com> * Simplify using np.dot in CV param shift tape * Update tests/qnodes/test_qnode_cv.py Co-authored-by: Josh Izaac <josh146@gmail.com> * get_parameter_shift in tape mode as per Josh's suggestion; use that * Changelog * Update tests/tape/tapes/test_cv_param_shift.py Co-authored-by: Josh Izaac <josh146@gmail.com> * Use get_parameter_shift in qubit param shift * Specify the shift kwarg * Further docstrings * CHANGELOG * Update .github/CHANGELOG.md Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Apply suggestions from code review Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * merge in changes from 915 * suggested changes * black Co-authored-by: antalszava <antalszava@gmail.com> Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Support multiple devices with ExpvalCost (#927) * Fix multiple devices in ExpvalCost in tape mode * Extend test to non-tape mode * Fix typo * Apply suggestions * Applied suggestions * Fix CI * Update pennylane/vqe/vqe.py Co-authored-by: Josh Izaac <josh146@gmail.com> Co-authored-by: Josh Izaac <josh146@gmail.com> * Fix incorrect exception message for unknown interfaces (#930) * Fix incorrect exception message for unknown interfaces * changelog * Update qchem._terms_to_qubit_operator function to handle tensors with identities (#928) * QChem _terms_to_qubit_operator identity cases * Formatting Co-authored-by: Josh Izaac <josh146@gmail.com> * Pin pyscf<1.7.4 to allow scipy>=1.5 in QChem (#926) * Remove the pinning for scipy and add pinning for pyscf * Update requirements.txt * Update requirements.txt * Update requirements.txt * Update requirements.txt * Pin pyscf==1.7.2 Co-authored-by: Josh Izaac <josh146@gmail.com> * Update requirements.txt * Update changelog for the next release (#932) * Update changelog for the next release * Update CHANGELOG.md * Apply suggestions from code review Co-authored-by: Nathan Killoran <co9olguy@users.noreply.github.com> * suggested changes * reword tricks Co-authored-by: Nathan Killoran <co9olguy@users.noreply.github.com> * Improve the reliability of multi-threaded QNodeCollection execution by adding thread locking during queuing (#918) * Fixes #910 * Added re-entrant lock guard before/after with block of QuantumTape. * Fixes a PyTorch test failure caused by numerical precision. * Modified the change log * Fixes typo * Remove dependency to template circuits from parallel test * Added enable/disable tape mode guard for QNodeCollection test * Added fixture param for the problematic test * Update .github/CHANGELOG.md Co-authored-by: Josh Izaac <josh146@gmail.com> * Update tests/tape/tapes/test_qnode.py Co-authored-by: Josh Izaac <josh146@gmail.com> * Fixed potential deadlock because of exception in QuantumTape * Fixed unused variable error * Assert if QNodeCollection instantiation does not throw * Update tests/tape/tapes/test_qnode.py Co-authored-by: Josh Izaac <josh146@gmail.com> Co-authored-by: Josh Izaac <josh146@gmail.com> * Update docstrings (#934) * Update readme (#933) * Update readme * Update readme * Update readme * Update readme * Update readme * Update readme * Update readme * Update readme * Update readme * Update readme * more * more * more * more * more * more * more * more * more * more * more * more * test * test * more * Apply suggestions from code review Co-authored-by: Nathan Killoran <co9olguy@users.noreply.github.com> * Update README.md Co-authored-by: Nathan Killoran <co9olguy@users.noreply.github.com> * add new readme * add new readme * remove old readme * Added gif * remove file * update gif * crop gif * Apply suggestions from code review Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * revert images Co-authored-by: Josh Izaac <josh146@gmail.com> Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Bump version number to v0.13 (#935) * Bump version number to v0.13 * Apply suggestions from code review Co-authored-by: antalszava <antalszava@gmail.com> * fixes Co-authored-by: antalszava <antalszava@gmail.com> * typo * fix missing images * Bump version number to v0.14-dev (#939) * Bump version number to v0.14-dev * fix * Solving issues with black using the standard black l-100. Also, I used isort to sort the libraries. * CI * fix * Apply suggestions from code review Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Update pennylane/devices/tests/test_compare_default_qubit.py Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Apply suggestions from code review Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Update CHANGELOG.md Co-authored-by: antalszava <antalszava@gmail.com> Co-authored-by: Maria Schuld <mariaschuld@gmail.com> Co-authored-by: anthayes92 <34694788+anthayes92@users.noreply.github.com> Co-authored-by: Nathan Killoran <co9olguy@users.noreply.github.com> Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> Co-authored-by: Olivia Di Matteo <2068515+glassnotes@users.noreply.github.com> Co-authored-by: Olivia Di Matteo <dimatteo.olivia@gmail.com> Co-authored-by: Josh Izaac <josh146@gmail.com> Co-authored-by: agran2018 <45397799+agran2018@users.noreply.github.com> Co-authored-by: Christina Lee <chrissie.c.l@gmail.com> Co-authored-by: ixfoduap <40441298+ixfoduap@users.noreply.github.com> Co-authored-by: rmoyard <36766072+rmoyard@users.noreply.github.com> Co-authored-by: Shumpei Kobayashi <skonb@me.com> Co-authored-by: soranjh <40344468+soranjh@users.noreply.github.com> Co-authored-by: Theodor <theodor@xanadu.ai> Co-authored-by: trbromley <brotho02@gmail.com>
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Context:
Add a hardware-efficient particle-conserving ansatz for VQE-based Quantum Chemistry simulations. See Fig. 2(b) in https://arxiv.org/abs/1805.04340.
Description of the Change:
The function
ParticleConservingU2has been implemented in the file./templates/layers/particle_conserving_u2.py.Benefits:
Add a new template that can be used with PL-QChem for QChem simulations.
Possible Drawbacks:
None
Related GitHub Issues:
None