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FermiQC / Fermi.jl

Fermi quantum chemistry program
MIT License
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UHF implementation #97

Closed sgoodlett closed 3 years ago

sgoodlett commented 3 years ago

UHF with tests!!! No density fitting or Sparse ERI's yet.

gustavojra commented 3 years ago

Also, could you benchmark your code against RHF?

I am curious to see how much more expansive UHF is. My expectation is that for a given implementation UHF will be twice as costly as RHF. You can run SCF on a few close-shell molecules with both RHF and UHF to test that. It is also a nice way to establish an optimization goal.

codecov-commenter commented 3 years ago

Codecov Report

Merging #97 (7734183) into master (58dcf13) will increase coverage by 1.36%. The diff coverage is 89.37%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #97      +/-   ##
==========================================
+ Coverage   70.21%   71.57%   +1.36%     
==========================================
  Files          33       36       +3     
  Lines        2649     2850     +201     
==========================================
+ Hits         1860     2040     +180     
- Misses        789      810      +21
Impacted Files Coverage Δ
src/Tools/SinglePointEnergy.jl 89.47% <ø> (ø)
src/Methods/HartreeFock/UHF/UHF.jl 31.81% <31.81%> (ø)
src/Methods/HartreeFock/RHF/RHF.jl 26.92% <66.66%> (-7.56%) :arrow_down:
src/Methods/HartreeFock/HartreeFock.jl 91.66% <88.23%> (-8.34%) :arrow_down:
src/Methods/HartreeFock/UHF/UHFHelper.jl 96.87% <96.87%> (ø)
src/Methods/HartreeFock/UHF/UHFa.jl 97.72% <97.72%> (ø)
src/Core/Orbitals.jl 100.00% <100.00%> (ø)

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