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Add multipole moment integrals to hf #2166
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Codecov Report
@@ Coverage Diff @@
## qchem_refactor #2166 +/- ##
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Coverage 99.25% 99.25%
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Files 233 233
Lines 18195 18227 +32
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+ Hits 18060 18092 +32
Misses 135 135
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Overall looks great! Awesome job getting this ready so quickly
I left basically just minor comments. Let's use this PR to already make better choices for function naming
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It's a minor thing, but consider writing a better explanation for the return of the hermite_moment function
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Thanks @soranjh. Looks good on my side. I have just left few comments regarding notation.
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Looks good to go.
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Just a few stylistic changes, but other then that It looks good to me 👍🏼
Context:
This PR adds functions required for computing multipole moment integral over two contracted Gaussian functions. These integrals are needed to construct multipole moment observables.
Description of the Change:
The functions
_hermite_moment
,gaussian_moment
, andmoment_integral
are added tohf.ientegrals
.Benefits:
This functionality is required for computing dipole moment without using external qchem libraries, which are currently used by pennylane-qchem.
Possible Drawbacks:
NA
Related GitHub Issues:
NA