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Switch k and r to vectors #3

Merged
merged 8 commits into from
Jun 7, 2023
Merged

Switch k and r to vectors #3

merged 8 commits into from
Jun 7, 2023

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louisponet
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@louisponet louisponet changed the title Switch k to r Switch k and r to vectors May 25, 2023
@qiaojunfeng
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@louisponet quick summary of my last two commits:

  • further clean-ups of codes & docstrings
  • added several functions to convert win/nnkp files to toml, this leads to much easier testing than previous yaml format
  • switch overlap M to nested Matrix: the bvector-dimension is also indexed as vector

Once you think these are OK, I will merge this PR, then finish the artifact system 🚀

louisponet and others added 7 commits June 7, 2023 17:30
Add several functions to read/write win/nnkp files from/into toml.
This allows removing YAML dependency and cleaner testset.
Now `M` is a length-`n_kpts` vector of length-`n_bvecs` vector of
`n_bands * n_bands` matrices, e.g., indexing it using `M[ik][ib][m, n]`.
@qiaojunfeng qiaojunfeng merged commit a88cdf7 into main Jun 7, 2023
@qiaojunfeng qiaojunfeng deleted the lp/k_r_change branch June 7, 2023 16:23
@qiaojunfeng qiaojunfeng mentioned this pull request Jul 16, 2023
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2 participants