brainandforce / Electrum.jl

A Julian toolkit for solid-state chemical theory.
MIT License
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Added Fermi energy calculation for wavefunctions #135

Closed brainandforce closed 1 year ago

brainandforce commented 1 year ago

I'm not entirely sure of the numerical stability/correctness of the procedure, but I tried my best.

codecov[bot] commented 1 year ago

Codecov Report

Base: 32.23% // Head: 32.05% // Decreases project coverage by -0.18% :warning:

Coverage data is based on head (1e18258) compared to base (725efd7). Patch coverage: 0.00% of modified lines in pull request are covered.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #135 +/- ## ========================================== - Coverage 32.23% 32.05% -0.19% ========================================== Files 16 16 Lines 1402 1410 +8 ========================================== Hits 452 452 - Misses 950 958 +8 ``` | [Impacted Files](https://codecov.io/gh/brainandforce/Xtal.jl/pull/135?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Brandon+Flores) | Coverage Δ | | |---|---|---| | [src/data/reciprocalspace.jl](https://codecov.io/gh/brainandforce/Xtal.jl/pull/135?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Brandon+Flores#diff-c3JjL2RhdGEvcmVjaXByb2NhbHNwYWNlLmps) | `12.78% <0.00%> (-0.82%)` | :arrow_down: | Help us with your feedback. Take ten seconds to tell us [how you rate us](https://about.codecov.io/nps?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Brandon+Flores). Have a feature suggestion? [Share it here.](https://app.codecov.io/gh/feedback/?utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Brandon+Flores)

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