Added some debug statements to libpytep.f90
Added Lorentzian and lin-lorentz convolutions.

The initial spectrum generation now uses, by default, a
lorentzian smear of half the spectrum step size - this
makes it by default just a projection of eigenvalues and
matrix elements onto the nearest spectrum point weighted
by a lorentzian distance. All other smearing takes
place as convolutions later on.
Added unsmeared output.

We now get .raw.nexafs spectra as well as the smeared ones,
because it can be easier to spot peaks in the pi* region
without smearing.