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FermiQC / Fermi.jl

Fermi quantum chemistry program
MIT License
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Separating Vnuc from Fermi.Molecule for coming gradient work #127

Closed hfmull closed 2 years ago

hfmull commented 2 years ago

The Vnuc field has been removed from the Fermi.Molecule struct. While this approach worked for single-point energies, it does not for finite difference gradients because Vnuc is can't be updated when the atomic coordinates are changed. Vnuc is instead computed during the RHF or UHF calculation.

codecov[bot] commented 2 years ago

Codecov Report

Merging #127 (51601c6) into master (936a25c) will increase coverage by 0.10%. The diff coverage is 100.00%.

@@            Coverage Diff             @@
##           master     #127      +/-   ##
==========================================
+ Coverage   70.57%   70.68%   +0.10%     
==========================================
  Files          41       41              
  Lines        2936     2947      +11     
==========================================
+ Hits         2072     2083      +11     
  Misses        864      864
Impacted Files Coverage Δ
src/Core/Molecule.jl 92.59% <100.00%> (-0.52%) :arrow_down:
src/Methods/HartreeFock/RHF/Direct.jl 96.74% <100.00%> (+0.05%) :arrow_up:
src/Methods/HartreeFock/RHF/RHFa.jl 100.00% <100.00%> (ø)
src/Methods/HartreeFock/UHF/UHFa.jl 97.74% <100.00%> (+0.01%) :arrow_up:
src/Core/Orbitals.jl 100.00% <0.00%> (ø)
src/Core/Integrals/ERITypes.jl 100.00% <0.00%> (ø)
src/Methods/CoupledCluster/CoupledCluster.jl 100.00% <0.00%> (ø)
src/Core/Integrals/IntegralHelper.jl 96.36% <0.00%> (+0.06%) :arrow_up:
src/Core/Integrals/ROIntegrals/Fock.jl 21.11% <0.00%> (+1.79%) :arrow_up:
src/Backend/Arrays.jl 40.90% <0.00%> (+2.81%) :arrow_up:

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