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Hamiltonian set to collinear
does not work
#8
Comments
You should be able to use any model provided it has a value of Stoner I defined.
TBexp.json includes this value (5.0).
des is the onsite shift due spin and charge. I agree with you, the way it is
added looks wrong: it looks non-collinear.
…On Sat, 24 Nov 2018, Marc Coury wrote:
There is a problem when we try to use the `collinear` Hamiltonian. The error
is that it cannot find an appropriate model.
This means that we need to decide on the appropriate model (probably
TBexp.py).
I'm also a little confused about why we are adding in noncollinear `des` terms
(what is `des`?) to the `collinear` Fock matrix in `pylato/hamiltonian.py`. I
think @mb4512 wrote this originally, do you recall, Max?
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#8
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Ahhh it turns out that I was getting this error because I had:
in the
then it works. This is really confusing behaviour and needs to be sorted out so that either you get a meaningful error message or it's super clear in the example OK, thanks for clarifying what |
des stands for shift (d as in dy/dx) in onsite energy (e) due to spin (s).
How about onsiteShiftSpin for a new name?
…On Sat, 24 Nov 2018, Marc Coury wrote:
Ahhh it turns out that I was getting this error because I had:
```
{
"model": "TBcanonical",
"Hamiltonian": "collinear",
...
}```
in the `JobDef.json`. That causes the clash. If I instead put:
```
{
"model": "TBhydrocarbons",
"Hamiltonian": "collinear",
...
}
```
then it works.
This is really confusing behaviour and needs to be sorted out so that either
you get a meaningful error message or it's super clear in the example
`JobDef.json`.
OK, thanks for clarifying what `des` means. Do you know what it actually
stands for? I think that we should rename this variable, what would you call
it, @horsfielda ?
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#8 (comment)
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Right, I see. For python we need to move to snake case for variable names (if we want to be able to take advantage of static analysis tools), so let's call it Thanks! :) |
hmm... actually how about: |
Looks good
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Subject: Re: [mec07/PyLATO] Hamiltonian set to `collinear` does not work (#8)
hmm... actually how about: spin_onsite_energy_shift? That's slightly clearer
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There is a problem when we try to use the
collinear
Hamiltonian. The error is that it cannot find an appropriate model.This means that we need to decide on the appropriate model (probably TBexp.py).
I'm also a little confused about why we are adding in noncollinear
des
terms (what isdes
?) to thecollinear
Fock matrix inpylato/hamiltonian.py
. I think @mb4512 wrote this originally, do you recall, Max?The text was updated successfully, but these errors were encountered: