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Implement detecting and transforming index order of two body electronic integrals #520
Implement detecting and transforming index order of two body electronic integrals #520
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Thanks @jlapeyre, this looks like a very good start! I only skimmed through the code just now so no in detail comments yet. Just one question: I find the choice for the filename starting with |
..._quantization/electronic/integrals/electronic_integrals_utils/_electronic_integrals_utils.py
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…wo-body-integral-index-transform
Pull Request Test Coverage Report for Build 3061967887
💛 - Coveralls |
...quantization/electronic/integrals/electronic_integrals_utils/two_body_symmetry_conversion.py
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The changes made by @javabster all look great! This PR looks good to go to me. |
The reason that this has not progressed further, is that I am awaiting the implementation of the I envision these utilities to be exposed very publicly to simplify the construction of Long story short, this will get unblocked once the above issues are resolved, at which point a good location for these utilities needs to be found in the new stack 👍 |
I have updated this PR and moved the symmetry tools to |
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…ic integrals (qiskit-community#520) * Implement detecting and transforming index order of two body electronic integrals * Fixed typos * Rename utils file and first pass at enum refaactor * ✨ lint ✨ and reno * Added tests * ✨ lint! ✨ * ✨ lint again! ✨ * Updated test constants * Remove comments * Added functions and tests for converting intermediates * ✨ Lint ✨ * Add error handling for unknown index * Fix lint error * Added unknown index test * converted tests to ddt * Migrate code to new second_q stack * docs: update naming, type hints and docstrings * refactor: move module Co-authored-by: Abby Mitchell <[email protected]> Co-authored-by: Abby Mitchell <[email protected]> Co-authored-by: Max Rossmannek <[email protected]>
Summary
When constructing
TwoBodyElectronicIntegrals
validate the data and possibly correct it.Closes #337
Note, we considered the following, but they will not be included here:
Support spin-orbital input matrices.
Include changing spin-orbital index convention? Maybe a subsequent PR
Details and comments
This PR will transform physicists' index-order convention to chemists'. It will also raise an error on detecting an unsupported format or an unrecognized format.