paramagpy.fit.svd_calc_metal_from_pcs

paramagpy.fit.svd_calc_metal_from_pcs(pos, pcs, idx, errors)[source]

Solve PCS equation by single value decomposition. This function is generally called by higher methods like <svd_gridsearch_fit_metal_from_pcs>

Parameters

  • pos (array of [x,y,z] floats) – the atomic positions in meters

  • pcs (array of floats) – the PCS values in ppm. Note these should be weighted by the experimental uncertainties.

  • idx (array of ints) – an index assigned to each atom. Common indices determine summation between models for ensemble averaging.

  • errors (array of floats) – the standard deviation representing experimental uncertainty in the measured value

Returns

  • calc (array of floats) – the calculated PCS values from the fitted tensor

  • sol (array of floats) – solution to the linearised PCS equation and consists of the tensor 5 matrix elements