[Wannier] Parallelization suggestion

Pedro Augusto F. P. Moreira pmoreira at ifi.unicamp.br
Fri Aug 17 16:41:26 CEST 2012


   Dear all.

  I am using Wannier90 to calculate WF centres for big cell with 
thousands of atoms and many more bands. As much as I know, the W90 is a 
serial program. I have spent a lot of time in these calculations and I 
am thinking to parallelize some or part of routines of W90. I would like 
to know from developers or more experienced users which routines should  
be parallelized and whether they think it is possible.
  My guess is that the matrices (U, M, A) constructions should be 
prioritized. I would be pleased with any suggestion.

  Best regards,

  Pedro

-- 
Pedro Moreira

IFGW - Unicamp - Brazil



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