| 12:38:06 PM PST - Tue, Nov 26th 2019 |
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Let me begin by saying that the scripts in $NWCHEM_TOP/contrib/parsers are not mine, but I think I have managed to get them to work.
As you have already discovered, the fft1d.m utility takes the input as a command line argument rather than a redirect from stdin. Also note that the documentation for RT-TDDFT says that there are a couple parameters hardcoded into that utility, specifically, the time constant for the exponential damping of the signal and the amount of zero-padding. You may want to considering playing around with those numbers to improve the appearance of your output.
To use the rotate_fft.py script on the output of the fft1d.m utility, you need to first delete the header of that xw.dat file (i.e. delete all the text at the top so that the file only contains the 4 columns of numbers. Then rotate_fft.py takes its input from a redirect rather than the command line, i.e. rotate_fft.py < xw.dat (alternatively, python rotate_fft.py < xw.dat, if you haven't made rotate_fft.py executable).
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