[Q-e-developers] report of wannier90 source code error in QE

[Yunye Liang]

Dear QE developers,

I am the user of QE.

I send this mail to report the possible errors I found in source code of Wannier90 interface used in QE.

The error comes from pw2wannier.f90 file, in subroutine radialpart(...)

The origin code reads:

  IF (rvalue==3) func_r(:) = sqrt(4.d0/27.d0) * alfa**(2.0d0/3.0d0) * &
                     (1.d0 - 1.5d0*alfa*r(:) + 2.d0*(alfa*r(:))**2/27.d0) * &
                                           exp(-alfa*r(:)/3.0d0)

But it is different from the manual of Wannier90. I guess it should be:
      if (rvalue==3) func_r(:) = sqrt(4.d0/27.d0) * alfa**(3.0d0/2.0d0) * &
                         (1.d0 - 2.d0/3.d0*alfa*r(:) + 2.d0*(alfa*r(:))**2/27.d0) * &
                                               exp(-alfa*r(:)/3.0d0)

Another possible error in the same subroutine maybe (I am not very sure if it is my misunderstanding):

       aux(:) = bes(:) * func_r(:) * r(:),

I guess it should be:        aux(:) = bes(:) * func_r(:) * r(:) * r(:)

Please check it.

Thank you very much.

--------------
YY Liang.

Institute of Materials Research, Tohuku University, Japan.
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