mikibonacci
commented
3 months ago From a comment of Roberto: I find the possibility to calculate Bdip with the experimental moment and add it to Bc with ab initio moments a bit awkward. If we want to provide Bc ab initio by default it is fine, But then Bdip should be calculated using the same (distant, unperturbed by the muon) moments. I suggest that if the experimental moment is used for distant dipoles then Bc is also rescaled by m_exp/m_abinitio. A separate thing is the experimental non collinear structure, We could have a boolean to set the true for using the experimental structure from the input, irrespective of whether the moment is m_exp or m_abinitio
As user I want to have the possibility to compare the DFT output moments and the experimental values as (for example) obtained from the mcif structure, in such a way to understand if the simulation is overestimating them or not, and in case we can rescale them to compute advanced properties.
Pinning @ionuorah, is this the reason? I am not sure on this, I do not remember exactly the argument.