[Wannier] Library mode

[Jürgen Wieferink]

Dear list, dear Arash,

> Wannier90 assumes that it is the u_nk(r) and not the \psi_nk(r) that are
> written to the UNK* files. If you look at plot.F90 in the src directory
> of the distribution, in the subroutine plot_wannier, the e^{ik.r} is
> explicitly factored in when constructing the MLWFs from the u_nk(r). I
> guess this leaves us wondering why you get the behaviour you observe.

Weird.  But as soon as the library interface works fine, I will not
need this any more.

> You're right about the centres and the spreads when using library mode.
> In v1.0.2 they are just set to zero before returning to the calling
> program. This will be fixed in the next release (v1.1), which will be
> sometime next month.

Fine.  Just for the case someone has use for it, I have attached a
patch containing quick fixes to bugs I came across.

> Incidentally, what is the code to which you've interfaced Wannier90?

I'm using my own density functional theory code.  It expands wave
functions in Gaussian orbitals and local potentials as Fourier
series.  It does not have a name, but is described in
Phys. Rev. B74, 205311 (2006).  Wannier90 is the first external tool
apart from Lapack and some FFT library to be interfaced.

Thanks for your reply,
Juergen

--
Juergen Wieferink
AG Pollmann
Institute of Solid State Physics
University of Muenster



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