milianw/bachelor — pull request #1 by glaubitz (2012-04-26 08:24:57+00:00)
Title: Added code to calculate powder averaging using Lebedev quadratures and FFT broadening

The code added allows to calculate the powder averaging using Lebedev quadratures. Lebedev grid data is read from the lebedev_grids folder and transformed into cartesian coordinates.

Broadening of the line shapes is achieved through FFT followed by a convolution with an exponential decay function in time domain followed by another FFT back into frequency domain.

Furthermore, a few bugs related to changes in the boost API were fixed in the mpi code.