From NWChem
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Gets Around
Threads 1
Posts 144
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| 9:37:55 AM PDT - Mon, Jul 31st 2017 |
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If you want to do this yourself, then you could follow these steps to add the functionality that you are looking for.
In the raman_scattering subroutine of the raman.F file, add
#include "mafdecls.fh"
to the list of other included header files. Then comment out the line
parameter (numpts = 1000)
Finally, add the lines
if (.not.rtdb_get(rtdb,'raman:numpts',mt_int,1,numpts))
& numpts=1000
After recompiling/linking the code, you should be able to control the number of points in the plot by adding
set raman:numpts <integer>
to your input file. If you don't have the set directive in your input, then it will default to 1000, which is what it is currently hardcoded as.
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Edited On 9:39:18 AM PDT - Mon, Jul 31st 2017 by Sean
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