gustavojra commented 2 years ago

Atomic Integrals are now done using the new package from the FermiQC environment GaussianBasis.jl
Files handling integrals are reorganized to accommodate this change.
New unit tests are added/updated
First implementation of RHF gradient
Starting to implement localization methods
Fixed non-canonical CCSD ! Non-canonical MP2 still needs to be fixed!

codecov[bot] commented 2 years ago

Codecov Report

Merging #114 (b6aba5f) into master (80500ab) will increase coverage by 7.30%. The diff coverage is 67.34%.

@@            Coverage Diff             @@
##           master     #114      +/-   ##
==========================================
+ Coverage   63.73%   71.03%   +7.30%     
==========================================
  Files          41       40       -1     
  Lines        3323     2828     -495     
==========================================
- Hits         2118     2009     -109     
+ Misses       1205      819     -386

Impacted Files	Coverage Δ
src/Backend/Arrays.jl	`95.60% <ø> (+8.86%)`	:arrow_up:
src/Core/Options.jl	`100.00% <ø> (ø)`
src/Core/Output.jl	`100.00% <ø> (ø)`
...Methods/CoupledCluster/PerturbativeTriples/ijk2.jl	`0.00% <0.00%> (ø)`
src/Methods/HartreeFock/HartreeFock.jl	`100.00% <ø> (+8.69%)`	:arrow_up:
src/Methods/HartreeFock/RHF/Gradients/RHFgrad.jl	`0.00% <0.00%> (ø)`
src/Methods/MollerPlesset/MollerPlesset.jl	`100.00% <ø> (ø)`
src/Methods/MollerPlesset/RMP2/RMP2b.jl	`0.00% <0.00%> (ø)`
src/Tools/FiniteDifferences.jl	`0.00% <0.00%> (ø)`
src/Tools/OrbitalLocalization.jl	`0.00% <0.00%> (ø)`
... and 34 more

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gustavojra commented 2 years ago

Coverage needs to be increased before I merge this.

FermiQC / Fermi.jl

Major refactorization: AO Integrals moved into GaussianBasis.jl #114

Codecov Report