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Fix the bug in the disentanglement step with SAWFs #315

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merged 8 commits into from
Mar 5, 2020

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VVitale
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@VVitale VVitale commented Feb 19, 2020

The bug was introduced in the following commit 5539b3c

This should now fix it and also works for parallel execution.

Fixes #314

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codecov bot commented Feb 19, 2020

Codecov Report

Merging #315 into develop will increase coverage by 0.60%.
The diff coverage is n/a.

Impacted file tree graph

@@             Coverage Diff             @@
##           develop     #315      +/-   ##
===========================================
+ Coverage    65.78%   66.39%   +0.60%     
===========================================
  Files           29       29              
  Lines        17957    17979      +22     
===========================================
+ Hits         11813    11937     +124     
+ Misses        6144     6042     -102     
Impacted Files Coverage Δ
src/parameters.F90 83.05% <0.00%> (+0.11%) ⬆️
src/disentangle.F90 81.00% <0.00%> (+1.09%) ⬆️
src/sitesym.F90 93.97% <0.00%> (+30.59%) ⬆️

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@giovannipizzi giovannipizzi changed the title This should fix the bug in the disentanglement step and SAWFs (fix #314) This should fix the bug in the disentanglement step and SAWFs Feb 20, 2020
@giovannipizzi giovannipizzi changed the title This should fix the bug in the disentanglement step and SAWFs Fix the bug in the disentanglement step with SAWFs Feb 20, 2020
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jryates commented Feb 29, 2020

There is an error in parallel which causes the test suite to fail. symmetrize_eps is not broadcast off the root node - hence if a none default value is set in the param file different nodes will apply the symmetry constraints to a different tolerance which propagates to give a different overall spread.

The fix is to add the following around line 6316 of parameters.f90
call comms_bcast(symmetrize_eps ,1)

In addition the testsuite will fail on OSX because of the line is jobconfig
program = WANNIER90_DISENTANGLEMENT_SAWFs
If we replace the final s with capital S it is ok

@jryates jryates merged commit 16fd18f into wannier-developers:develop Mar 5, 2020
manxkim pushed a commit to manxkim/wannier90 that referenced this pull request Jan 10, 2021
Fix a bug in the disentanglement step with SAWFs
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Possible bug in disentanglement when using SAWFs
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