[CP2K-user] [CP2K:17899] Help with old tutorial

[Eric Patterson]

Hello all,

I am trying to reproduce the tutorial found here 
https://www.cp2k.org/exercises:2014_ethz_mmm:infra_red

Task 1 (harmonic frequency calculation) is fine.  Task 2 (IR spectrum from 
dipole autocorrelation) goes fine for the first bit. I have no trouble 
creating the dipole.traj file that contains the dipole derivatives. 
 However, it seems that formatting has changed between the time the 
tutorial was written and the current implementation of CP2K. 
 The dipole_correlation.f90 program included I the tutorial files no longer 
works.  I made what I thought was a logical change to the program to 
reflect the current labels, but I'm clearly doing something wrong as the 
resulting output looks nothing like an IR spectrum.

Namely, I changed 
 IF (INDEX(line,' DIPOLE [Non Periodic] DERIVATIVE(A.U.)|').NE.0) THEN
to
 IF (INDEX(line,'Derivative [a.u.]').NE.0) THEN
but I think I simply don't know what I'm doing...

Does anyone have a hint or re-worked version of this tutorial that works 
for the most recent releases?

Thanks,
Eric


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