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 15 forks source link

using eigen middleCol and middleRow functions #732

Closed JensWehner closed 3 years ago

JensWehner commented 3 years ago

This PR does two things:

a) use middleCols middleRows instead of block b) Refactor the Handling of AOValues evaluated at gridPoints to be more functional

JensWehner commented 3 years ago

@votca-bot changelog: use middleRows/Cols and refactor numerical integration

codecov[bot] commented 3 years ago

Codecov Report

Merging #732 (090c9a7) into master (9cfeb74) will decrease coverage by 0.0%. The diff coverage is 91.5%.

Impacted file tree graph

@@           Coverage Diff            @@
##           master    #732     +/-   ##
========================================
- Coverage    51.7%   51.6%   -0.1%     
========================================
  Files         291     291             
  Lines       27050   27031     -19     
========================================
- Hits        13988   13971     -17     
+ Misses      13062   13060      -2     
Impacted Files Coverage Δ
include/votca/xtp/gridbox.h 96.1% <ø> (ø)
src/libxtp/dftengine/dftengine.cc 71.3% <0.0%> (ø)
src/libxtp/gwbse/bse_operator.cc 100.0% <ø> (ø)
src/libxtp/gwbse/gwbse.cc 0.0% <0.0%> (ø)
src/libxtp/gwbse/rpa.cc 94.0% <ø> (-0.1%) :arrow_down:
...xtp/numerical_integration/amplitude_integration.cc 90.9% <ø> (ø)
...ibxtp/numerical_integration/density_integration.cc 72.4% <ø> (ø)
src/libxtp/numerical_integration/vxc_potential.cc 75.9% <ø> (ø)
src/libxtp/self_energy_evaluators/sigma_exact.h 100.0% <ø> (ø)
src/libxtp/self_energy_evaluators/sigma_exact.cc 78.4% <83.3%> (ø)
... and 10 more

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 9cfeb74...090c9a7. Read the comment docs.

JensWehner commented 3 years ago

@votca-bot format

JensWehner commented 3 years ago

@votca-bot format