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Add separate private qchem functions for external backends #5553
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Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## master #5553 +/- ##
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- Coverage 99.67% 99.67% -0.01%
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Files 414 414
Lines 39463 39172 -291
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- Hits 39335 39043 -292
- Misses 128 129 +1 ☔ View full report in Codecov by Sentry. |
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Thanks @soranjh. I only have a couple of minor comments.
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Thanks @soranjh. Looks good to me.
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Good to go, just a couple of minor points.
Context:
The
molecular_hamiltonian
function currently supports three backends: the in-built differentiable Hartree-Fock backend, thepyscf
backend, and theopenfermion
backend. This PR creates dedicated functions for calling these backends and puts them in proper modules. These changes are not user-facing but help with easier maintenance and extension of qchem functions.Description of the Change:
_openfermion_hamiltonian
function for building a Hamiltonian with the openfermion backend.molecular_hamiltonian
function tohamiltonian.py.
Benefits:
Easier maintenance and extension of qchem functions.
Possible Drawbacks:
None
Related GitHub Issues:
None