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Excitation energies #395

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Gabrielgerez
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Draft pull request for the excitation energies part of the project

@Gabrielgerez Gabrielgerez added the WIP Work in progress label Jan 21, 2022
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codecov bot commented Jan 21, 2022

Codecov Report

Merging #395 (1c0d647) into master (7f79626) will increase coverage by 0.14%.
The diff coverage is 84.84%.

❗ Current head 1c0d647 differs from pull request most recent head db0720c. Consider uploading reports for the commit db0720c to get more accurate results

@@            Coverage Diff             @@
##           master     #395      +/-   ##
==========================================
+ Coverage   68.37%   68.52%   +0.14%     
==========================================
  Files         183      179       -4     
  Lines       15450    14213    -1237     
==========================================
- Hits        10564     9739     -825     
+ Misses       4886     4474     -412     
Impacted Files Coverage Δ
pilot/mrchem.cpp 0.00% <ø> (ø)
src/analyticfunctions/CUBEfunction.cpp 0.00% <ø> (ø)
src/analyticfunctions/HydrogenFunction.cpp 61.34% <ø> (ø)
src/analyticfunctions/HydrogenFunction.h 66.66% <ø> (ø)
src/analyticfunctions/NuclearFunction.cpp 100.00% <ø> (ø)
src/analyticfunctions/NuclearFunction.h 100.00% <ø> (ø)
src/analyticfunctions/NuclearGradientFunction.cpp 97.36% <ø> (ø)
src/analyticfunctions/NuclearGradientFunction.h 100.00% <ø> (ø)
src/chemistry/Element.h 100.00% <ø> (ø)
src/chemistry/Molecule.cpp 66.91% <ø> (ø)
... and 254 more

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@robertodr
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You should split the update of the year into another PR.

@@ -1,20 +1,31 @@
# vim:syntax=sh:

rel_prec = 1.0e-5 # Overall relative precision
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Why has this file changed?

@Gabrielgerez Gabrielgerez mentioned this pull request Nov 10, 2022
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@Gabrielgerez
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Closed, moved to #437

@Gabrielgerez Gabrielgerez deleted the excitation_energies branch November 10, 2022 12:13
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2 participants