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ComplexWarning on spin_moment() #360

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pfebrer opened this issue Jul 18, 2021 · 1 comment · Fixed by #363
Closed

ComplexWarning on spin_moment() #360

pfebrer opened this issue Jul 18, 2021 · 1 comment · Fixed by #363

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@pfebrer
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pfebrer commented Jul 18, 2021

When I use spin_moment, I get a numpy ComplexWarning.

This is annoying but it is not super bad. However, when I run a parallel calculation on the BZ, I get a ComplexWarning for each k point, since numpy can't realize it has already issued this warning. Then it gets really bad 😅

Substituting

sisl/sisl/physics/electron.py

Line 390 in bba363b

s[i, 2] = D[0, 0] - D[1, 1]
by

s[i, 2] = (D[0, 0] - D[1, 1]).real

removes the warning, but I don't know if it's the correct fix.
@zerothi
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zerothi commented Aug 2, 2021

Thanks, correct fix, could you please make a pr?

@pfebrer pfebrer mentioned this issue Aug 3, 2021
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maint: avoid ComplexWarning on spin moment calculation pfebrer/sisl
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@zerothi @pfebrer