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Add qchem vibronic transition operation #451
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Codecov Report
@@ Coverage Diff @@
## master #451 +/- ##
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- Coverage 97.84% 96.83% -1.01%
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Files 58 70 +12
Lines 6784 7086 +302
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+ Hits 6638 6862 +224
- Misses 146 224 +78
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Thanks @soranjh, looks great!
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Thanks @soranjh. Just left one question on the unit test.
Another question, why not to call this function Doktorov
?. I noticed in the test that there are two "vibronic" prefixes vibronic.VibronicTransition(U1, r, U2, alpha) | q
.
We also thought of |
Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com>
Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com>
Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com>
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Should be good to go! I just left a couple of suggestions regarding the docstring
This PR adds the function
VibronicTransition
to theapps.qchem.vibronic
module. This function generates a customsf
operation for applying the Doktorov operator on a given state.