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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
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matrices are allocated in parallel #701

Closed JensWehner closed 3 years ago

JensWehner commented 3 years ago

For large systems it speeds the allocation up, the hope is also that the matrices are better distributed in 2-socket architectures

JensWehner commented 3 years ago

@votca-bot changelog: allocate threecenter matrices in parallel

codecov[bot] commented 3 years ago

Codecov Report

Merging #701 (e63b18a) into master (6d82283) will increase coverage by 0.0%. The diff coverage is 100.0%.

Impacted file tree graph

@@          Coverage Diff           @@
##           master    #701   +/-   ##
======================================
  Coverage    51.3%   51.3%           
======================================
  Files         294     294           
  Lines       26831   26832    +1     
======================================
+ Hits        13771   13772    +1     
  Misses      13060   13060
Impacted Files Coverage Δ
include/votca/xtp/symmetric_matrix.h 71.4% <100.0%> (+4.7%) :arrow_up:
src/libxtp/threecenter.cc 100.0% <100.0%> (ø)

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JensWehner commented 3 years ago

@votca-bot format