GENFMT

The stand-alone path calculator

Input:

1. A phase.bin file

That's all

Supply the Cartesian coordinates of the atoms in the path and a bit more information, compute the columns of the feffNNNN.dat file.

Example larch script

## create a FeffPath object to work with
a=scatteringpath()

## set some attributes common to all paths from this calculation
a.phbin   = '../fortran/phase.bin'
a.nnnn    = True
a.verbose = True

## make the 1st path (1st shell SS, one call to atom) path
a.deg     = 12
a.index   = 1
a.atom( 1.805, 0,  1.805, 1);
a.make()

## reinitialize the group (except for the phbin, verbose, nnnn, and json attributes)
a.clear()

## make the 4th path (DS, two calls to atom) path
a.deg   = 48
a.index = 4
a.atom( 0,     0, -3.61,  1)
a.atom(-1.805, 0, -1.805, 1);
a.make()