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Backport changes to CPU integral code #425

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merged 2 commits into from
Jan 25, 2021
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@awvwgk awvwgk commented Jan 25, 2021

  • backport of improved integral evaluation from GPU implementation to CPU implementation
  • pass angular momentum to integral evaluator instead of table offset
  • some restructuring and cleanup

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codecov bot commented Jan 25, 2021

Codecov Report

Merging #425 (0bc838a) into master (cfc1342) will increase coverage by 0.06%.
The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #425      +/-   ##
==========================================
+ Coverage   40.74%   40.80%   +0.06%     
==========================================
  Files         304      304              
  Lines       50812    50775      -37     
==========================================
+ Hits        20703    20719      +16     
+ Misses      30109    30056      -53     
Impacted Files Coverage Δ
src/aespot.f90 89.13% <ø> (+8.45%) ⬆️
src/peeq_module.f90 96.54% <ø> (-0.25%) ⬇️
src/scf_module.F90 94.22% <ø> (ø)
src/xtb/hamiltonian.f90 91.80% <ø> (ø)
src/xtb/hamiltonian_gpu.f90 0.00% <ø> (ø)
src/intgrad.f90 52.56% <100.00%> (+3.61%) ⬆️

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@awvwgk awvwgk merged commit ef68d3b into grimme-lab:master Jan 25, 2021
@awvwgk awvwgk deleted the backports branch January 25, 2021 14:49
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