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Fix a bug and add a check in parameters.f90 #258

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merged 3 commits into from
Mar 25, 2019

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qiaojunfeng
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  1. It seems that the berry_task check for morb is wrong in parameters.f90, while in the previous version of wannier90 this was correct.

  2. I have added a check for kpoint_path block since I accidentally encountered a segmentation fault when plotting kpath. The situation is that if kpath = true while there is no begin kpoint_path ... end kpoint_path block in the input file, the postw90.x will complain:

     Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
    
     Backtrace for this error:
     #0  0x7f63e4604dff in ???
     #1  0x55cc0cdecdd0 in ???
     #2  0x55cc0cd444af in ???
     #3  0x55cc0cd44871 in ???
     #4  0x7f63e45f1222 in ???
     #5  0x55cc0cd4349d in ???
     #6  0xffffffffffffffff in ???
     [1]    14953 segmentation fault (core dumped)  ../../postw90.x Fe
    

    compiled with gfortran 8.2.1 on Linux.

  3. I recently implented a new feature of calculating spin Hall conductivity based on wannier90 (https://journals.aps.org/prb/abstract/10.1103/PhysRevB.98.214402). I would like to share my code with the community. If it could be merged into wannier90, I would like to write the corresponding documentaion and tutorials and create a pull request in the next few weeks!

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codecov bot commented Mar 25, 2019

Codecov Report

Merging #258 into develop will decrease coverage by <.01%.
The diff coverage is 66.66%.

Impacted file tree graph

@@             Coverage Diff             @@
##           develop     #258      +/-   ##
===========================================
- Coverage    62.04%   62.04%   -0.01%     
===========================================
  Files           29       29              
  Lines        17132    17134       +2     
===========================================
+ Hits         10630    10631       +1     
- Misses        6502     6503       +1
Impacted Files Coverage Δ
src/parameters.F90 81.73% <66.66%> (-0.02%) ⬇️

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@jryates
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jryates commented Mar 25, 2019

Thanks for this. Yes - if you could make a pull request for the spin Hall code that would be great. Post an issue if you would like to discuss any of the details.

@jryates jryates merged commit fb29d2b into wannier-developers:develop Mar 25, 2019
@qiaojunfeng qiaojunfeng deleted the fix_parameters branch January 23, 2020 10:42
manxkim pushed a commit to manxkim/wannier90 that referenced this pull request Jan 10, 2021
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Fix a bug and add a check in parameters.f90
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2 participants