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Implement an averaged convergence scheme for (L-)ANCopt #394

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merged 2 commits into from
Dec 12, 2020

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@awvwgk awvwgk commented Dec 11, 2020

Will create an averaged convergence criteria for the optimization on non-smooth potential energy surfaces.

$opt
average conv=true

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codecov bot commented Dec 11, 2020

Codecov Report

Merging #394 (311e78a) into master (4403b4c) will decrease coverage by 0.08%.
The diff coverage is 0.89%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #394      +/-   ##
==========================================
- Coverage   40.55%   40.47%   -0.09%     
==========================================
  Files         301      301              
  Lines       50657    50766     +109     
==========================================
  Hits        20545    20545              
- Misses      30112    30221     +109     
Impacted Files Coverage Δ
src/optimizer.f90 0.00% <0.00%> (ø)
src/relaxation_engine.f90 0.00% <0.00%> (ø)
src/setparam.f90 23.80% <ø> (ø)
src/type/setvar.f90 79.16% <ø> (ø)
src/set_module.f90 27.84% <33.33%> (-0.08%) ⬇️

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@awvwgk awvwgk merged commit 22df4b8 into grimme-lab:master Dec 12, 2020
@awvwgk awvwgk deleted the average-conv branch December 12, 2020 07:44
@awvwgk awvwgk added this to the v6.4.0 milestone Jan 23, 2021
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