Re: FEFF: Broadening

[Matt Newville <newville@cars.uchicago.edu>]

Alex,

> Matt Newville pointed out that convolution with Voigt function
> might be prefereable. If someone has  tested FORTRAN routines for
> such convolution, I can easily include them. For example,
> we can use (CORRECTION 0  1.0  type_conv ), where type_conv=0
> for Lorentsian, 1- for Gaussian, 2-for Voigt, etc..

There's a routine for a simple version of a pseudo-voight
function (a weighted some of a lorentzian and gaussian with the
same FWHM), and simple routines for convolution with a gaussian
in the ifeffit source distribution.  It's all in the file
  ifeffit_1.0b/src/lib/conv_lor.f

You are free to use this code in feff.  Of course, I'm not at
all in favor of adding more control cards or flags to the
existing ones for such calculations.  Such manipulation of the
outputs should not be specified in the same input file where
the atoms are listed.

Is Feff 8.20 released?  The web site is once again ambiguous.
Thanks,

--Matt