Modular Driver Result #263
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This is an early prototype of the ASTransfomer based on the Property objects. A few changes were necessary: - assembly of all ElectronicBases on the IntegralProperty objects (rather than different bases instances on the ElectronicDriverResult) - introduction of the `reduce_system_size` method on the SecondQuantizedProperty object (this makes the ASTransformer a first class citizen of the Property stack but provides the most straight forward method of ensuring pluggability and consistency insurance)
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Alright I addressed everything that was possible for now. Some final discussion on naming and around the driver results themselves can still happen as part of the third PR. Let's try to get this merged by Friday 👍 |
woodsp-ibm
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Jul 28, 2021
qiskit_nature/properties/second_quantization/electronic/electronic_energy.py
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woodsp-ibm
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qiskit_nature/properties/second_quantization/electronic/electronic_energy.py
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woodsp-ibm
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Jul 29, 2021
mrossinek
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dlasecki’s stale review
All requested changes have been implemented
pbark
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This now LGTM! Thanks a lot for the work @mrossinek and for the thorough reviews @dlasecki and @woodsp-ibm !
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* WIP: add initial (dumb) ElectronicDriverResult * Extract IntegralProperty * WIP: ActiveSpaceTransformer migration This is an early prototype of the ASTransfomer based on the Property objects. A few changes were necessary: - assembly of all ElectronicBases on the IntegralProperty objects (rather than different bases instances on the ElectronicDriverResult) - introduction of the `reduce_system_size` method on the SecondQuantizedProperty object (this makes the ASTransformer a first class citizen of the Property stack but provides the most straight forward method of ensuring pluggability and consistency insurance) * More WIP stuff * Simplify ElectronicIntegral juggling * Pass list of active orbital indices to reduce_system_size method * Improve property handling * Improve electronic integral access * Fix TotalDipoleMoment as Iterable Property * Extract CompositeProperty * Improve ASTrafo readability * Run black * Docs/repr updates * Fix Property tests * Add compose docs * Integrate ElectronicDriverResult into ElectronicStructureProblem * Fix linters * Fix mypy * Extract DriverResult * Fix spell * Fix lint * Straight forward extraction of interpret methods * Migrate FreezeCoreTransformer * Fix tests * More fixes * Fix for pylint<2.9 * Protect against None-cases * Fix false positive under Python 3.6 * More None-safety * Run black * Fix mypy * Properly deprecate build_ferm_op_from_ints * Deprecate old Transformer interface * Unittest + docs for electronic.integrals * Unittests for CompositeProperty * More unittests * More docs * Remove unused import * Commit review suggestion Co-authored-by: Dariusz Lasecki <dal@zurich.ibm.com> * Join string representation only once * Extend __repr__ and flat internal integral storage to vibrational properties * Add error messages and warnings * Fix args documentation * Fix linters * Apply suggestions from code review Co-authored-by: Panagiotis Barkoutsos <pbarkoutsos@gmail.com> * More suggestions from code review * Define __str__ instead of __repr__ * Fix lint * Add driver metadata * Rename CompositeProperty -> GroupedProperty * Move Molecule.count_orbitals to FreezeCoreTransformer.count_core_orbitals * Document dual purpose of ParticleNumber property * Clarify distinction of electronic, nuclear and total energy/dipole components * Add additional (purely informational) data to ElectronicEnergy * Fix ParticleNumber.interpret method * Fix transformer deprecation * Review suggestions * Improved electronic/vibrational property subtyping * Extend Transformer interface to GroupedProperty * Move reduce_system_size logic directly into Transformer * Rename matrix_operator() -> integral_operator() * Rename Electronic/Vibrational*DriverResult -> Electronic/Vibrational*StructureDriverResult * Fix spelling * Left over fixes * Fix astroid constraint * Fix docstring * Remove (so far) unused ElectronicEnergy.fock attr * Fix lint Co-authored-by: Dariusz Lasecki <dal@zurich.ibm.com> Co-authored-by: Panagiotis Barkoutsos <pbarkoutsos@gmail.com> Co-authored-by: Manoel Marques <Manoel.Marques@ibm.com>
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Summary
This PR implements #243 and is the second part of #148.
Details and comments
problems.second_quantization.electronic.builders.fermionic_op_builder(accidentally removed by Introduction of Property objects #220 without deprecation)interpretmethods and subsequent removal ofproblems.**.result_interpretermodulesTasks which will be left towards the third (and final) part of #148: [EDIT: #264]
DriverResultwith drivers (i.e. do not returnQMoleculeas intermediate storage container)BaseProblem.molecule_data*propertiesHDF5interface (storing and loading similar toQMolecule)