Active space extension #83
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mrossinek
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Adds the Active-Space extension to the QCSchema as proposed here: MolSSI/QCSchema#83
mrossinek
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Adds the Active-Space extension to the QCSchema as proposed here: MolSSI/QCSchema#83
mrossinek
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Adds the Active-Space extension to the QCSchema as proposed here: MolSSI/QCSchema#83
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When using this for active spaces, we should also add a field in the |
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I would like to discuss this suggestion a bit more. Simply adding the |
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* feat: support basic QCSchema Adds dataclasses to represent data stored in the QCSchema format [1]. Some basic test cases have been taken from the QCSchema test files. For this to be usable, further changes are required extending the QCSchema to support active-spaces, by including the two-body terms directly in the files. Support for HDF5 files will also need to be added. [1]: https://molssi-qc-schema.readthedocs.io/en/latest/index.html * HDF5 integration for QCSchema * refactor: improve the QCSchema unittests * test: prepare HDF5 capabilities tests * feat: Active-Space Extension Adds the Active-Space extension to the QCSchema as proposed here: MolSSI/QCSchema#83 * Add reno * docs: add QCSchema attribute documentation * Fix sphinx docs * generalize type hints of QCSchema attributes * fix: respect optionality of attributes in typehint * refactor: split QCSchema into multiple files The qcschema.py file has grown quite substantially. In order to improve maintainability and class extensions down the road, this refactoring splits that single file into multiple files. * refactor unittest to use TemporaryDirectory The validity of this change has been tested in #770, since the test here is currently still being skipped. * Add documentation on optional attributes of QCSchema Co-authored-by: Manoel Marques <manoel.marques@ibm.com>
Anthony-Gandon
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May 25, 2023
* feat: support basic QCSchema Adds dataclasses to represent data stored in the QCSchema format [1]. Some basic test cases have been taken from the QCSchema test files. For this to be usable, further changes are required extending the QCSchema to support active-spaces, by including the two-body terms directly in the files. Support for HDF5 files will also need to be added. [1]: https://molssi-qc-schema.readthedocs.io/en/latest/index.html * HDF5 integration for QCSchema * refactor: improve the QCSchema unittests * test: prepare HDF5 capabilities tests * feat: Active-Space Extension Adds the Active-Space extension to the QCSchema as proposed here: MolSSI/QCSchema#83 * Add reno * docs: add QCSchema attribute documentation * Fix sphinx docs * generalize type hints of QCSchema attributes * fix: respect optionality of attributes in typehint * refactor: split QCSchema into multiple files The qcschema.py file has grown quite substantially. In order to improve maintainability and class extensions down the road, this refactoring splits that single file into multiple files. * refactor unittest to use TemporaryDirectory The validity of this change has been tested in qiskit-community#770, since the test here is currently still being skipped. * Add documentation on optional attributes of QCSchema Co-authored-by: Manoel Marques <manoel.marques@ibm.com>
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Description
I would like to extend this schema to support active space-based embedding techniques.
For this to work efficiently, we need to add two additions to the schema:
Questions
_mo_named keywords but I don't think this scales well for the future.eriterms? This would permit not having to sendO(N^4)numbers when up to 8-fold symmetry could be exploited.Status