search

votca / xtp

GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in complex molecular systems
29 stars 16 forks source link

improved vxc performance by 20% #733

Closed JensWehner closed 3 years ago

JensWehner commented 3 years ago

Found this just by accident.

JensWehner commented 3 years ago

@votca-bot format

codecov[bot] commented 3 years ago

Codecov Report

Merging #733 (2e27d61) into master (853ee09) will not change coverage. The diff coverage is n/a.

Impacted file tree graph

@@          Coverage Diff           @@
##           master    #733   +/-   ##
======================================
  Coverage    51.6%   51.6%           
======================================
  Files         291     291           
  Lines       27031   27031           
======================================
  Hits        13971   13971           
  Misses      13060   13060
Impacted Files Coverage Δ
src/libxtp/numerical_integration/vxc_potential.cc 75.9% <ø> (ø)

Continue to review full report at Codecov.

Legend - Click here to learn more Δ = absolute <relative> (impact), ø = not affected, ? = missing data Powered by Codecov. Last update 853ee09...2e27d61. Read the comment docs.

JensWehner commented 3 years ago

@votca-bot changelog: improve vxc performance