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.density, .wavefunction should fail if not 0 < fxyz < 1 #102

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zerothi opened this issue Dec 19, 2018 · 1 comment
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.density, .wavefunction should fail if not 0 < fxyz < 1 #102

zerothi opened this issue Dec 19, 2018 · 1 comment
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@zerothi
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zerothi commented Dec 19, 2018

Describe the issue
Calculating the wavefunction for a grid with geometries having intrinsic coordinates outside the unit-cell box should fail.

This is because it isn't supported due to reasons dealing with "supercell" interactions.
@zerothi zerothi mentioned this issue Dec 19, 2018
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@zerothi zerothi added the bug label Mar 2, 2019
@pfebrer
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pfebrer commented Jul 20, 2021 •
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I'm encountering this problem myself. I think at least a warning should be issued, because I was hitting my head against the wall trying to figure out why some part of my wavefunction was missing :) And this could get much worse as layers are built on top of this code.

pfebrer pushed a commit to pfebrer/sisl that referenced this issue Sep 8, 2021
@zerothi @pfebrer
bug: fixed zerothi#102
2a85ccd 
I am not sure this will solve all problems.
Basically the problem I encountered refers
to systems where sc.origo is defined, that variable
does not have a unified meaning, but really should have.
@zerothi zerothi mentioned this issue Mar 14, 2024
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