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Refactor physical properties calculations #4

Merged
merged 11 commits into from
Oct 26, 2024
Merged

Refactor physical properties calculations #4

merged 11 commits into from
Oct 26, 2024

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mducle
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@mducle mducle commented Oct 23, 2024

  • Refactors the magnetisation and susceptibility calculations from being within ic1ion:: to a separate class physprop:: which is inherited by both ic1ion:: and cf1ion::.
  • Changes the calculation of the magnetisation from outputting the root-mean-square of Mx/My/Mz to outputting M_parallel (the component of the induced moment parallel to the applied field), in agreement with the behaviour of FOCUS/Mantid.
  • Add heatcapacity calculation.
  • Add tests to compare results with output of McPhase 5.4 and Mantid.
  • Add tests for ic1ion with zeta=1e9 to compare with cf1ion results.

Changed magnetisation behaviour to return M_parallel
(that is the moment parallel to the field direction)
rather than the mean square of the Ma, Mb, Mc components
This behaviour is in accord with that of Mantid/FOCUS
for cf1ion but different from the default in ic1ion
in McPhase (which returns M^2, Ma, Mb, Mc, M_parallel
in the ic1ion.mag file).
@mducle mducle merged commit 57fe271 into main Oct 26, 2024
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