Fix for a bug inside of christiansen_integrals_dipole #6870
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Hello. You may have forgotten to update the changelog!
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Please add a test that catches the bug. |
Codecov ReportAll modified and coverable lines are covered by tests ✅
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## master #6870 +/- ##
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- Coverage 99.59% 99.59% -0.01%
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Lines 45295 45293 -2
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- Hits 45113 45111 -2
Misses 182 182 ☔ View full report in Codecov by Sentry. |
| @@ -142,6 +142,9 @@ | |||
| * `BasisState` now casts its input to integers. | |||
| [(#6844)](https://github.com/PennyLaneAI/pennylane/pull/6844) | |||
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| * Fixed a bug in `qml.labs.vibrational.christiansen_integrals_dipole` that caused one-mode and two-mode dipole operators to be computed incorrectly. | |||
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Does this need to go into the labs changelog? Also maybe it is already known but the qml.labs.vibrational is not accessible.
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There will be a PR to fix the labs vibrational docs.
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Let me move it into the labs changelog. I forgot that this was not in qchem.
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cc @DSGuala where lab section 🐱
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Let's have the sections like this:
Context:
If there isn't a two/three-mode dipole, we shouldn't be computing the integral coefficients.
Description of the Change:
It should just check that the dipole_level is greater than the minimum needed. The localization is irrelevant.
Benefits:
Now you can compute one-mode/two-mode integral coefficients without a random error.
Possible Drawbacks:
None
Related Github Issues:
None