Comments (15)
I always use the dq
column, so not changing it to de
would be more convenient to me 😅
However, I'm not sure it makes sense to use q
, since it will always be negative.
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Well, I think we need to discern this.
Currently, my understanding of the output is actually that dq
is de
, i.e. it is in units of electrons. Hence, for correctness one should actually return -dq
. So we are now left with a double problem ;)
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Currently, my understanding of the output is actually that dq is de, i.e. it is in units of electrons.
Are you sure about this? The first few lines of the parsed Hirshfeld charges from one of my calculations is,
dq e S Sx Sy Sz
atom
0 0.46978 13.53022 2.96865 2.96865 -0.0 -0.00000
1 0.46978 13.53022 2.96865 2.96865 -0.0 -0.00000
2 -0.15659 7.15659 0.01046 0.01046 -0.0 0.00007
From this it seems like dq
assigns a negative charge to excess electrons, so then it would actually be -de
right?
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Yes, for Hirshfeld and Voronoi, these things got cleaned up. But I think for TS and Mulliken, this is not the case. I might be forgetting here.. But it would be nice to not get into problems here :)
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If we had to decide to choose either dq + q
or de + e
then I would prefer to talk about occupations rather than charge, such that excess electrons would be positive and deficit of electrons would be negative (so de + e
). This does go against @pfebrer 's preferences though. And if we're changing things I would actually prefer to use n
and dn
to talk about occupations/populations because I feel e
could also be confused with the electron charge constant.
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What about having both for some time?
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Would also be fine for me.
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If we had to decide to choose either
dq + q
orde + e
then I would prefer to talk about occupations rather than charge, such that excess electrons would be positive and deficit of electrons would be negative (sode + e
). This does go against @pfebrer 's preferences though. And if we're changing things I would actually prefer to usen
anddn
to talk about occupations/populations because I feele
could also be confused with the electron charge constant.
Isn't it electrons that we are talking about here? Occupancy could be occupancy of anything 😅 I think "e" is clearer than "n".
What about having both for some time?
I think this would be a bad idea unless one of them is lazily computed. But for that we would need to subclass DataFrame
. I think it is better to just choose one and stick with it, whichever it is. There are many parts of sisl
where the API is not stable yet for good reason, but I think this one is not a good reason to purposely break future compatibility 😅
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Isn't it electrons that we are talking about here? Occupancy could be occupancy of anything 😅 I think "e" is clearer than "n".
Fair point. Still I feel like using e
could be prone to confusion. I think the least confusing single letter header would be q
, but then you would always have negative charges of atoms.
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fair points all. :)
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Ok, so we stick with dq
meaning the charge on atoms.
A deficit of electrons is a positive dq
.
A surplus of electrons is a negative dq
.
Lets stick with that. :)
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And what about e
? I mean do we also keep it?
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Yes, lets keep it. :)
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Ok, so this issue is the identity operator 😄
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ha :) true :)
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Related Issues (20)
- use tocartesian HOT 11
- Change neighborfinder returns to a tuple of indices and supercell indices HOT 21
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- eigenvalues from hamiltonian in presence of magnetic field HOT 2
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- numpy 2.0 released -- need to bump stuff HOT 1
- sisl release policy HOT 6
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