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pepper: gStrain and gFrame #336
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Problem localized: g-to-molecular frame transformation is currently done before element-wise squaring of the g strain tensor, but must be done after squaring. Working on fix. |
It turns out that this fix requires a substantial refactor of strain-related code in |
Error message for 6.0.x added with 567a0c9 |
If
g
andgStrain
are meant to always be collinear, I would have expectedgFrame
not to affect the powder spectrum for a single spin 1/2 with electron Zeeman interaction only. It does however change quite significantly. The same is true forA
andAStrain
, while forD
andDStrain
, changingDFrame
does not affect the spectrum as long as it is the only anisotropic interaction provided.The text was updated successfully, but these errors were encountered: