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# -- diffkk version 1.3 --
# program inputs or default values used:
title = diffkk: no title lines specified
out = f1_out.dat % output file name
xmu = f1_like.dat % file name for xmu data
isfeff = false % file is not a feff xmu.dat file
f2_to_f1 = false % transform f1-like data to f2
encol = 1 % column to read energy from
mucol = 2 % column to read mu(E) from
iz = 29 % atomic number of core atom
e0 = 8978.1040 % edge energy (used as reference)
egrid = 1.0000 % energy grid for calculation
ewidth = 1.5500 % for broadening CL data
elow = 8774.1040 % how far below data range to calculate
ehigh = 11365.1040 % how far above data range to calculate
end % all remaining lines will be ignored on input
-- diffkk program summary --
f''(E) was set to be
f''(E) = f''_CL(E) for E > e0+ehigh and E < e0-elow.
within the range E = [e0-elow, e0+ehigh], f'' was set to
f''(E) = f''_CL(E) + a0 + a1 * mu(E') * ( E' / e0)
+ a2 * (E' - e0) + a3 * (E' - e0)**2
where mu(E) was read from f1_like.dat,
f''_CL(E) was found for Cu, and E' = E + e0_shift.
the values of e0_shift, a0, a1, a2, and a3 were determined to be:
e0_shift = 1.81773
a0 = -0.543491
a1 = 0.998036
a2 = 0.103562E-03
a3 = -0.495842E-08
so as to best match f''_CL(E) between E = [e0-elow, e0+ehigh]
-- end diffkk log file --
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