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Consistency in coefficients for Stevens expansion #60

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kbarros opened this issue Feb 17, 2023 · 0 comments
Open

Consistency in coefficients for Stevens expansion #60

kbarros opened this issue Feb 17, 2023 · 0 comments
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kbarros commented Feb 17, 2023

The print_site function accepts an optional parameter R that sets a reference frame for the Stevens expansion. Currently, the coefficients ($c_1$, $c_2$, ...) are calculated from scratch for each new reference frame. Instead, we could give the coefficients a consistent meaning by first calculating the Stevens expansion for R=I and then rotating the expansion symbolically.

We could also maintain consistency between two sites by allowing to select a reference atom i_ref, which would be analogous to the b_ref parameter in print_bond.

@kbarros kbarros self-assigned this Aug 28, 2023
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