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MRChemSoft / mrchem

MultiResolution Chemistry
GNU Lesser General Public License v3.0
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Fix open-shell exchange #381

Closed stigrj closed 3 years ago

stigrj commented 3 years ago

I think I found the bug, much simpler than expected. Closes #377

codecov[bot] commented 3 years ago

Codecov Report

Merging #381 (f878830) into master (f949230) will increase coverage by 1.00%. The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #381      +/-   ##
==========================================
+ Coverage   68.95%   69.95%   +1.00%     
==========================================
  Files         177      177              
  Lines       14111    14111              
==========================================
+ Hits         9730     9872     +142     
+ Misses       4381     4239     -142
Impacted Files Coverage Δ
src/driver.cpp 70.12% <100.00%> (+0.10%) :arrow_up:
...c/qmoperators/two_electron/ExchangePotentialD1.cpp 65.49% <100.00%> (+48.56%) :arrow_up:
src/qmoperators/two_electron/ExchangePotential.cpp 95.83% <0.00%> (+5.55%) :arrow_up:
src/qmoperators/two_electron/ExchangeOperator.h 100.00% <0.00%> (+6.25%) :arrow_up:
src/qmoperators/two_electron/ExchangePotential.h 50.00% <0.00%> (+16.66%) :arrow_up:
src/utils/Bank.cpp 37.31% <0.00%> (+17.91%) :arrow_up:

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