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**Describe the feature you'd like**
It would be nice if the spin expectation values (for `S_x, S_y, S_z`) could be calculated from the HF `QCModel`s.
**Describe what the current code offers in rel…
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Dear Spirit users and developers,
I'm new on Spirit and I have a question on the different solver of LLG equation.
I'm trying to simulate skyrmions on a material with hex2d120 lattice. When I op…
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A new transition theta method (for distributions that explicitly repre-
sent their parameters) will perform an MCMC update on the parameter
θ, given the accumulated data. In the case of conjugate mo…
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### Expected behavior
`qml.eigvals(H)` should return the eigenvalues of H
### Actual behavior
It returns incorrect values. The correct ones can be calculated with:
`qml.eigvals(qml.S…
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Hello
I hope you are doing well.
I'm trying to calculate the berry phase around a nodal point at Gamma in a hexagonal BZ. My code below should work as per my understanding of z2pack and previo…
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We need to update the manual for the upcoming release. I will be taking charge of this and go around asking for the corresponding authors of the corresponding sections.
Expect me.
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## Issue Description
We're looking to enhance the functionality of PyDS-A by adding more methods to our existing algorithms. This will provide users with a more comprehensive toolkit for solving va…
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```
&FORCE_EVAL
&DFT
POTENTIAL_FILE_NAME POTENTIAL
&XC
&XC_FUNCTIONAL
&GGA_C_PBE
&END GGA_C_PBE
&GGA_X_PBE
&END GGA_X_P…
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I'm opening this issue to begin a conversation about upgrading BayesianDataFusion.jl to be compatible with the most recent version of Julia, 1.x. We've begun upgrading the package on a fork and have s…
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```
(env1) hrlquantum:System$ git grep -i todo | grep -v image
.gitignore:doc/**/_autodoc
.pylintrc: fixme, # disabled as TODOs would show up as warnings
.pylintrc:notes=FIXME,XXX,…