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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.
The text was updated successfully, but these errors were encountered:
The$c_1$ , $c_2$ , ...) 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
print_site
function accepts an optional parameterR
that sets a reference frame for the Stevens expansion. Currently, the coefficients (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 theb_ref
parameter inprint_bond
.The text was updated successfully, but these errors were encountered: