Abstract
Many applications in crystallography require the use of linear transformations
on parameters and their standard uncertainties. While the transformation of
the parameters is textbook knowledge, the transformation of the standard
uncertainties is more complicated and needs the full variance/covariance
matrix. For the transformation of second-rank tensors it is suggested that the
3 3 matrix is re-written into a 9 1 vector. The transformation of the
corresponding variance/covariance matrix is then straightforward and easily
implemented into computer software. This method is applied in the
transformation of anisotropic displacement parameters, the calculation of
equivalent isotropic displacement parameters, the comparison of refinements in
different space-group settings and the calculation of standard uncertainties of
eigenvalues.
Original language | English |
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Pages (from-to) | 383-390 |
Number of pages | 8 |
Journal | Acta crystallographica. Section A, foundations of crystallography |
Volume | A67 |
DOIs | |
Publication status | Published - 2011 |