[Wannier] hidden actions taken by wannier90?

[Jonathan Yates]

Jon,

Just to be clear about the practical part of your question:

On 8 May 2009, at 22:52, jon wrote:
> So, the code does not implement the additional operation as a  
> default option then?

Correct.
  Wannier90 minimises the total quadratic spread of the set of Wannier  
orbitals. Nothing else is imposed.

So that people could reproduce the 2002PRB we added a flag write_r2mn  
which, if true, will write the elements of <r2> to a file. One could  
then diagonalise the appropriate part of this (by hand), and obtain  
the additional unitary rotation. (of course, this could be programmed  
within the main code)

Yours
  Jonathan


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