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increased PDFCalculator.rstep gives very different PDF #11

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pavoljuhas opened this issue Mar 21, 2018 · 0 comments
Open

increased PDFCalculator.rstep gives very different PDF #11

pavoljuhas opened this issue Mar 21, 2018 · 0 comments
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v1.5.0rc pre release

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@pavoljuhas
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This stanza gives much different PDF values although they should not depend on r-sampling. Find out what is going wrong with qmax cutoff and/or rstep interpolation.

pc = PDFCalculator(qmax=11, rstep=0.01)
ni = loadStructure('nickel.cif')
r0, g0 = pc(ni, rstep=0.01, qmax=11)
r1, g1 = pc(ni, rstep=numpy.pi / 11, qmax=11)
@sbillinge sbillinge added this to the v1.5.0rc pre release milestone Jan 9, 2025
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@pavoljuhas @sbillinge