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Wavevectors should be specified in absolute units. #116
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I realized this has very little impact on most of the sampled correlations material. I basically added one line of code at the beginning of I initially thought the change could lead to some simplifications, but that thought was premature. (Whatever the input vectors are, they have to be rounded to the nearest available wavevector. So the wave vectors, in RLU and absolute units, need to be re-calculated no matter what the format of the input.) A couple comments:
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It should have correct radius.
Also removes a FIXME; that q is for sure *not* in absolute units because it's calculated in RLU
and remove references to it from docs. Remove options for selecting units from functions for creating binning parameters. All user-facing parameters should now accept exclusively absolute units.
Essentially no change is required to the binning code, since absolute units were already the default input to the about
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This is a work in progress.
Provide
cryst.recipvecs
in analogy tocryst.latvecs
. Using this, it becomes easy to manually convert from RLU to absolute units before calling Sunny functions.The FeI2 tutorial has been updated. Averaging of 120 degree rotations becomes natural in absolute units.
Significant simplifications to LSWT become possible by working in absolute units everywhere. In particular, it is no longer necessary to keep track of an "original" crystal.
The tests involving SampledCorrelations and binning are failing. This part of the code needs to be updated to use absolute units. I think this will lead to nice simplifications. See some "FIXME" markers for a subset of things that should change. Functions like
bin_absolute_units_as_rlu!
andbin_rlu_as_absolute_units!
are no longer needed.