MRChemSoft / mrchem

MultiResolution Chemistry
GNU Lesser General Public License v3.0
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Quick fix: Fall back to on-the-fly exchange for open-shell #380

Closed stigrj closed 3 years ago

stigrj commented 3 years ago

The open-shell exchange error #377 is located in ExchangePotentialD1::setupInternal, so we circumvent the problem by avoiding K.setPreCompute()

codecov[bot] commented 3 years ago

Codecov Report

Merging #380 (d571e11) into master (90d12c9) will decrease coverage by 1.00%. The diff coverage is 50.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #380      +/-   ##
==========================================
- Coverage   69.95%   68.95%   -1.01%     
==========================================
  Files         177      177              
  Lines       14110    14111       +1     
==========================================
- Hits         9871     9730     -141     
- Misses       4239     4381     +142     
Impacted Files Coverage Δ
src/driver.cpp 70.01% <50.00%> (-0.11%) :arrow_down:
...c/qmoperators/two_electron/ExchangePotentialD1.cpp 16.92% <0.00%> (-48.43%) :arrow_down:
src/utils/Bank.cpp 19.40% <0.00%> (-17.92%) :arrow_down:
src/qmoperators/two_electron/ExchangePotential.h 33.33% <0.00%> (-16.67%) :arrow_down:
src/qmoperators/two_electron/ExchangeOperator.h 93.75% <0.00%> (-6.25%) :arrow_down:
src/qmoperators/two_electron/ExchangePotential.cpp 90.27% <0.00%> (-5.56%) :arrow_down:

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stigrj commented 3 years ago

I will investigate the problem