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WIP: Wannier integrals

Sten Haastrup requested to merge Sthaa/gpaw:wannier_integrals into master

Improve calculation of wannier integrals by implementing the changes suggested in #112

Until now, GPAW has calculated wannier integrals

                      -i G.r
        Z   = <psi | e       |psi >
         nm       n              m

in two separate places - once in paw.py, and once in wannier90.py. The implementation in paw.py only worked in finite difference mode, while the version in wannier90 was more general, but could not be parallelized. The two have been combined to one canonical version in paw.py, which is then called from wannier90.py. This has the nice side effect of making wannier90.py a cleaner interface to wannier90.

The interface to wannier90 also included some logic to convert spinorbit wavefunctions from a KS basis to a real-space representation. This could be more generally useful, and has therefore been moved to the spinorbit module.

Edited by Jens Jørgen Mortensen

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