Iqcc solver #154
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Iqcc solver #154
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…nts to QCC and test
…nts to QCC and test
…nts to QCC and test
…into iqcc_solver
MPCoons
requested review from
ValentinS4t1qbit,
alexfleury-sb and
JamesB-1qbit
as code owners
ValentinS4t1qbit
requested changes
May 31, 2022
…into iqcc_solver
…into iqcc_solver
added ref that explains function
ValentinS4t1qbit
approved these changes
Jun 12, 2022
ValentinS4t1qbit
added a commit
that referenced
this pull request
Jun 16, 2022
* Bump develop to v0.3.0 (#127) (#128) * v0.3.0 into main (#127) * Sphinx docs (#76) * Fixing CCSDSolver.get_rdm() with frozen orbitals and energy from RDMs (#81) * small fixes to allow initial density matrix for faster noisy sampling with cirq (#84) * Branding (Tangelo, Good Chemistry Company) (#87) * Name change: backendbuddy -> linq (#93) * added multi-controls multi-targets, extra gates (#88) * Add QMF and QCC capabilities and tests (#91) * JKMN mapping implementation (#95) * added inverse function to Circuit (#78) * added pycodestyle tests (#96) * Circuit methods (repetition operator, equality, trim and split methods) (#101) * Staged controlled time (#100) * Support for name attribute in Circuit class (#110) * Derandomized + Adaptive Classical Shadows (#111) * added vsqs ansatz (#109) * Staged richardson (#99) * Majorana pool for ADAPT (#114) * Copy gate data instead of referencing it when instantiation Circuit object (#118) * Fixed QEMIST Cloud QPU connection ctrl-c in job_result. (#121) * Estimate QPU cost with QEMIST Cloud API. (#120) * Improvements for handling exp data with ClassicalShadow (#124) * Qulacs operator build changed to fix memory leak (#122) Co-authored-by: ValentinS4t1qbit <41597680+ValentinS4t1qbit@users.noreply.github.com> Co-authored-by: AlexandreF-1qbit <76115575+AlexandreF-1qbit@users.noreply.github.com> Co-authored-by: James Brown <james.brown@1qbit.com> Co-authored-by: JamesB-1qbit <84878946+JamesB-1qbit@users.noreply.github.com> Co-authored-by: MPCoons <84400409+MPCoons@users.noreply.github.com> Co-authored-by: elloyd-1qbit <58313607+elloyd-1qbit@users.noreply.github.com> Co-authored-by: KrzysztofB-1qbit <86750444+KrzysztofB-1qbit@users.noreply.github.com> Co-authored-by: Rudi Plesch <rudi.plesch@1qbit.com> Co-authored-by: GitHub Actions <noreply@github.com> * Recomputing MF when working with atom indices in DMET (#130) * Recomputing and testing MF when working with atom indexes. Change Localization import level. * More gates for openqasm translator (#129) * Added CZ, CY, CRz, CP, CSWAP and SWAP to openqasm translator * fixed return for return_phase=False in trotterize (#133) * fixed return for return_phase=False in trotterize * ONIOM problem reformulation (#119) * Updated ONIOM notebook use case * QubitHamiltonian get_operators bug (#131) * Fixed get_operators bug + added a test. * Measurement map (#134) * Measurement map + extending qwc partioning with repetition * Working state, cleaning is wip. * Givens gate (#135) * added givens gate decomposition Co-authored-by: ValentinS4t1qbit <41597680+ValentinS4t1qbit@users.noreply.github.com> * Notebook classical shadow (#123) Classical shadows notebook. It has been added to tests as well Co-authored-by: ValentinS4t1qbit <41597680+ValentinS4t1qbit@users.noreply.github.com> * added class to prepare or decompute an arbitrary statevector (#137) * Many small todos (#138) * Add an explanation how Circuit.reindex_qubits method is working. * ClassicalShadows.simulate only unique circuit (massive speedup). * Better management of backend options in VQESolver. * CS notebook update. * Comment fix for new return. * No need of n_electrons with ref_state==zero. * Change method for simulate (noisy?). * Diag coulomb (#136) * diagonalizing circuits implemented and tested * improvements to jkmn leaf->majorana selection (#139) * improvements to jkmn leaf->majorana selection * Use of get_vector function. * Change constructors -> classmethod. * Change interface + working state. * Stage where I have to write tests. * Test for HybridOperator and Z2 tapering. * Conformance tests + typos. * Moved file + typos. * Added tests for matrix manip. * Full path of load_operator in tests. * Permit all active orbitals partially occupied (#146) * ONIOM capping with chemical groups (#141) * Implementation for other chemical groups capping in ONIOM. Tests, docs. * uccgd ansatz (#144) * uccgd ansatz for use in SA-OO-VQE * First round + added spin=\=0 fix. * Support for symmetry, now call pyscf directly (#147) * call pyscf directly, symmetry now supported * Rotosolve implementation as an optimizer for parameterized circuits (#142) * rotosolve implementation and tests * ONIOM multisolvers (#143) * Multisolver support in ONIOM * Added others solvers to ONIOM, added tests and ROHF support (RHF->HF). * sa_vqe_solver from sa-oo-vqe branch * added import to __init__ * fixes for PR * clearer documentation * change statevector jkmn * replaced jkmn_prep_circuit with jkmn_prep_vector * Fixed error message. * Some reviews. * JKMN z2 tapering tests. * Docstrings in tests. * Speed improvement + bitwise operations + moved collapse function. * Passing conformance tests. * added state averaged orbital optimized files * merged molecule symmetry changes * Update test_hybridoperator.py aligning. * Hybrid -> Multiform. * Small fixes. * PR changes * support for reading in xyz files (#151) * support for reading in xyz files * Update z2_tapering.py * Update sa_oo_vqe_solver.py * Ilc ansatz (#132) * Add ILC ansatz class * updates to qmf, qcc, and ilc ansatz classes * enable QMF and ILC classes to read-in and process data from OpenFermion *.hdf5 files and other small fixes. Co-authored-by: ValentinS4t1qbit <41597680+ValentinS4t1qbit@users.noreply.github.com> * Updating information, and adding Windows install comment (#155) * Quantum deflation (#152) * added deflation * added ref_states as circuit and to VQESolver * added ref_state and deflation to adapt vqe Co-authored-by: ValentinS4t1qbit <41597680+ValentinS4t1qbit@users.noreply.github.com> * changed default basis to crenbl in pyscf, added ecp option (#156) * changed default basis to crenbl for pyscf to retrieve number of electrons & atoms, added ecp option * Cancel redundant gates (#153) * Functions / methods to remove small rotations, and remove gates that cancel each other * Circuit depth (#159) * Depth method for Circuit class * MI-FNO link (#157) * MI-FNO helper class. Added tests + reconstruction of MI energy, support for building sermonic operators for fragments * Iqcc solver (#154) * iQCC solver, frobenius norm compression method on QubitOperator Co-authored-by: ValentinS4t1qbit <41597680+ValentinS4t1qbit@users.noreply.github.com> * MIFNO notebook (#161) * MIFNO notebook. Added to tests and sphinx docs Co-authored-by: Valentin Senicourt <valentin.senicourt@1qbit.com> Co-authored-by: ValentinS4t1qbit <41597680+ValentinS4t1qbit@users.noreply.github.com> * Docs fix + tutorials removal from sphinx docs (#162) * Docs: requirements.txt no longer needed. Tutorials removed from generated docs (redundant with Github, issues with latex, looks better on github and will display images once repo is public Co-authored-by: AlexandreF-1qbit <76115575+AlexandreF-1qbit@users.noreply.github.com> * readme upgrade (#164) * readme upgrade and images, contributions.rst for code of conduct mention * Fixes for docs and readme, files for Pypi (#166) * Docs and readme fixed with feedback. Pypi file removed as it hinders the installation from source process: a guide will be provided to maintainer team for pypi update. Co-authored-by: AlexandreF-1qbit <76115575+AlexandreF-1qbit@users.noreply.github.com> * Version number and changelogs bumped Co-authored-by: AlexandreF-1qbit <76115575+AlexandreF-1qbit@users.noreply.github.com> Co-authored-by: James Brown <james.brown@1qbit.com> Co-authored-by: JamesB-1qbit <84878946+JamesB-1qbit@users.noreply.github.com> Co-authored-by: MPCoons <84400409+MPCoons@users.noreply.github.com> Co-authored-by: elloyd-1qbit <58313607+elloyd-1qbit@users.noreply.github.com> Co-authored-by: KrzysztofB-1qbit <86750444+KrzysztofB-1qbit@users.noreply.github.com> Co-authored-by: Rudi Plesch <rudi.plesch@1qbit.com> Co-authored-by: GitHub Actions <noreply@github.com>
ValentinS4t1qbit
added a commit
that referenced
this pull request
Jun 16, 2022
* v0.3.0 into main (#127) * Sphinx docs (#76) * Fixing CCSDSolver.get_rdm() with frozen orbitals and energy from RDMs (#81) * small fixes to allow initial density matrix for faster noisy sampling with cirq (#84) * Branding (Tangelo, Good Chemistry Company) (#87) * Name change: backendbuddy -> linq (#93) * added multi-controls multi-targets, extra gates (#88) * Add QMF and QCC capabilities and tests (#91) * JKMN mapping implementation (#95) * added inverse function to Circuit (#78) * added pycodestyle tests (#96) * Circuit methods (repetition operator, equality, trim and split methods) (#101) * Staged controlled time (#100) * Support for name attribute in Circuit class (#110) * Derandomized + Adaptive Classical Shadows (#111) * added vsqs ansatz (#109) * Staged richardson (#99) * Majorana pool for ADAPT (#114) * Copy gate data instead of referencing it when instantiation Circuit object (#118) * Fixed QEMIST Cloud QPU connection ctrl-c in job_result. (#121) * Estimate QPU cost with QEMIST Cloud API. (#120) * Improvements for handling exp data with ClassicalShadow (#124) * Qulacs operator build changed to fix memory leak (#122) Co-authored-by: ValentinS4t1qbit <41597680+ValentinS4t1qbit@users.noreply.github.com> Co-authored-by: AlexandreF-1qbit <76115575+AlexandreF-1qbit@users.noreply.github.com> Co-authored-by: James Brown <james.brown@1qbit.com> Co-authored-by: JamesB-1qbit <84878946+JamesB-1qbit@users.noreply.github.com> Co-authored-by: MPCoons <84400409+MPCoons@users.noreply.github.com> Co-authored-by: elloyd-1qbit <58313607+elloyd-1qbit@users.noreply.github.com> Co-authored-by: KrzysztofB-1qbit <86750444+KrzysztofB-1qbit@users.noreply.github.com> Co-authored-by: Rudi Plesch <rudi.plesch@1qbit.com> Co-authored-by: GitHub Actions <noreply@github.com> * Update _version.py * Update to release/v0.3.1 (#167) * Bump develop to v0.3.0 (#127) (#128) * v0.3.0 into main (#127) * Sphinx docs (#76) * Fixing CCSDSolver.get_rdm() with frozen orbitals and energy from RDMs (#81) * small fixes to allow initial density matrix for faster noisy sampling with cirq (#84) * Branding (Tangelo, Good Chemistry Company) (#87) * Name change: backendbuddy -> linq (#93) * added multi-controls multi-targets, extra gates (#88) * Add QMF and QCC capabilities and tests (#91) * JKMN mapping implementation (#95) * added inverse function to Circuit (#78) * added pycodestyle tests (#96) * Circuit methods (repetition operator, equality, trim and split methods) (#101) * Staged controlled time (#100) * Support for name attribute in Circuit class (#110) * Derandomized + Adaptive Classical Shadows (#111) * added vsqs ansatz (#109) * Staged richardson (#99) * Majorana pool for ADAPT (#114) * Copy gate data instead of referencing it when instantiation Circuit object (#118) * Fixed QEMIST Cloud QPU connection ctrl-c in job_result. (#121) * Estimate QPU cost with QEMIST Cloud API. (#120) * Improvements for handling exp data with ClassicalShadow (#124) * Qulacs operator build changed to fix memory leak (#122) Co-authored-by: ValentinS4t1qbit <41597680+ValentinS4t1qbit@users.noreply.github.com> Co-authored-by: AlexandreF-1qbit <76115575+AlexandreF-1qbit@users.noreply.github.com> Co-authored-by: James Brown <james.brown@1qbit.com> Co-authored-by: JamesB-1qbit <84878946+JamesB-1qbit@users.noreply.github.com> Co-authored-by: MPCoons <84400409+MPCoons@users.noreply.github.com> Co-authored-by: elloyd-1qbit <58313607+elloyd-1qbit@users.noreply.github.com> Co-authored-by: KrzysztofB-1qbit <86750444+KrzysztofB-1qbit@users.noreply.github.com> Co-authored-by: Rudi Plesch <rudi.plesch@1qbit.com> Co-authored-by: GitHub Actions <noreply@github.com> * Recomputing MF when working with atom indices in DMET (#130) * Recomputing and testing MF when working with atom indexes. Change Localization import level. * More gates for openqasm translator (#129) * Added CZ, CY, CRz, CP, CSWAP and SWAP to openqasm translator * fixed return for return_phase=False in trotterize (#133) * fixed return for return_phase=False in trotterize * ONIOM problem reformulation (#119) * Updated ONIOM notebook use case * QubitHamiltonian get_operators bug (#131) * Fixed get_operators bug + added a test. * Measurement map (#134) * Measurement map + extending qwc partioning with repetition * Working state, cleaning is wip. * Givens gate (#135) * added givens gate decomposition Co-authored-by: ValentinS4t1qbit <41597680+ValentinS4t1qbit@users.noreply.github.com> * Notebook classical shadow (#123) Classical shadows notebook. It has been added to tests as well Co-authored-by: ValentinS4t1qbit <41597680+ValentinS4t1qbit@users.noreply.github.com> * added class to prepare or decompute an arbitrary statevector (#137) * Many small todos (#138) * Add an explanation how Circuit.reindex_qubits method is working. * ClassicalShadows.simulate only unique circuit (massive speedup). * Better management of backend options in VQESolver. * CS notebook update. * Comment fix for new return. * No need of n_electrons with ref_state==zero. * Change method for simulate (noisy?). * Diag coulomb (#136) * diagonalizing circuits implemented and tested * improvements to jkmn leaf->majorana selection (#139) * improvements to jkmn leaf->majorana selection * Use of get_vector function. * Change constructors -> classmethod. * Change interface + working state. * Stage where I have to write tests. * Test for HybridOperator and Z2 tapering. * Conformance tests + typos. * Moved file + typos. * Added tests for matrix manip. * Full path of load_operator in tests. * Permit all active orbitals partially occupied (#146) * ONIOM capping with chemical groups (#141) * Implementation for other chemical groups capping in ONIOM. Tests, docs. * uccgd ansatz (#144) * uccgd ansatz for use in SA-OO-VQE * First round + added spin=\=0 fix. * Support for symmetry, now call pyscf directly (#147) * call pyscf directly, symmetry now supported * Rotosolve implementation as an optimizer for parameterized circuits (#142) * rotosolve implementation and tests * ONIOM multisolvers (#143) * Multisolver support in ONIOM * Added others solvers to ONIOM, added tests and ROHF support (RHF->HF). * sa_vqe_solver from sa-oo-vqe branch * added import to __init__ * fixes for PR * clearer documentation * change statevector jkmn * replaced jkmn_prep_circuit with jkmn_prep_vector * Fixed error message. * Some reviews. * JKMN z2 tapering tests. * Docstrings in tests. * Speed improvement + bitwise operations + moved collapse function. * Passing conformance tests. * added state averaged orbital optimized files * merged molecule symmetry changes * Update test_hybridoperator.py aligning. * Hybrid -> Multiform. * Small fixes. * PR changes * support for reading in xyz files (#151) * support for reading in xyz files * Update z2_tapering.py * Update sa_oo_vqe_solver.py * Ilc ansatz (#132) * Add ILC ansatz class * updates to qmf, qcc, and ilc ansatz classes * enable QMF and ILC classes to read-in and process data from OpenFermion *.hdf5 files and other small fixes. Co-authored-by: ValentinS4t1qbit <41597680+ValentinS4t1qbit@users.noreply.github.com> * Updating information, and adding Windows install comment (#155) * Quantum deflation (#152) * added deflation * added ref_states as circuit and to VQESolver * added ref_state and deflation to adapt vqe Co-authored-by: ValentinS4t1qbit <41597680+ValentinS4t1qbit@users.noreply.github.com> * changed default basis to crenbl in pyscf, added ecp option (#156) * changed default basis to crenbl for pyscf to retrieve number of electrons & atoms, added ecp option * Cancel redundant gates (#153) * Functions / methods to remove small rotations, and remove gates that cancel each other * Circuit depth (#159) * Depth method for Circuit class * MI-FNO link (#157) * MI-FNO helper class. Added tests + reconstruction of MI energy, support for building sermonic operators for fragments * Iqcc solver (#154) * iQCC solver, frobenius norm compression method on QubitOperator Co-authored-by: ValentinS4t1qbit <41597680+ValentinS4t1qbit@users.noreply.github.com> * MIFNO notebook (#161) * MIFNO notebook. Added to tests and sphinx docs Co-authored-by: Valentin Senicourt <valentin.senicourt@1qbit.com> Co-authored-by: ValentinS4t1qbit <41597680+ValentinS4t1qbit@users.noreply.github.com> * Docs fix + tutorials removal from sphinx docs (#162) * Docs: requirements.txt no longer needed. Tutorials removed from generated docs (redundant with Github, issues with latex, looks better on github and will display images once repo is public Co-authored-by: AlexandreF-1qbit <76115575+AlexandreF-1qbit@users.noreply.github.com> * readme upgrade (#164) * readme upgrade and images, contributions.rst for code of conduct mention * Fixes for docs and readme, files for Pypi (#166) * Docs and readme fixed with feedback. Pypi file removed as it hinders the installation from source process: a guide will be provided to maintainer team for pypi update. Co-authored-by: AlexandreF-1qbit <76115575+AlexandreF-1qbit@users.noreply.github.com> * Version number and changelogs bumped Co-authored-by: AlexandreF-1qbit <76115575+AlexandreF-1qbit@users.noreply.github.com> Co-authored-by: James Brown <james.brown@1qbit.com> Co-authored-by: JamesB-1qbit <84878946+JamesB-1qbit@users.noreply.github.com> Co-authored-by: MPCoons <84400409+MPCoons@users.noreply.github.com> Co-authored-by: elloyd-1qbit <58313607+elloyd-1qbit@users.noreply.github.com> Co-authored-by: KrzysztofB-1qbit <86750444+KrzysztofB-1qbit@users.noreply.github.com> Co-authored-by: Rudi Plesch <rudi.plesch@1qbit.com> Co-authored-by: GitHub Actions <noreply@github.com> Co-authored-by: github-actions[bot] <41898282+github-actions[bot]@users.noreply.github.com> Co-authored-by: AlexandreF-1qbit <76115575+AlexandreF-1qbit@users.noreply.github.com> Co-authored-by: James Brown <james.brown@1qbit.com> Co-authored-by: JamesB-1qbit <84878946+JamesB-1qbit@users.noreply.github.com> Co-authored-by: MPCoons <84400409+MPCoons@users.noreply.github.com> Co-authored-by: elloyd-1qbit <58313607+elloyd-1qbit@users.noreply.github.com> Co-authored-by: KrzysztofB-1qbit <86750444+KrzysztofB-1qbit@users.noreply.github.com> Co-authored-by: Rudi Plesch <rudi.plesch@1qbit.com> Co-authored-by: GitHub Actions <noreply@github.com>
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Routines for running iQCC VQE simulations; iQCC loop; canonical Hamiltonian dressing; Hamiltonian compression