From NWChem
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| 4:59:33 AM PDT - Mon, Jul 31st 2017 |
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Hi,
Iv'e been doing some Raman freq calculations and noticed that the plot has a constant number of points, regardless of freq range. is there a possibility to add a keyword to control it for each run? currently i had to edit the Raman.F file and recompile in order to change it.
Thank you in advance,
Afik
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| 8:37:55 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 8:39:18 AM PDT - Mon, Jul 31st 2017 by Sean
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| 10:00:31 PM PDT - Mon, Jul 31st 2017 |
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Hi Sean,
Thanks for the solution!
Do you think this could be integrated into future versions? since at narrow line width a low number of points makes the plot unreliable, this might be affecting more people.
Thanks again!
edit: I may have spoken too soon, after making these changes, nwchem does not compile.
It seems
#include "mafdecls.fh"
was already present in the code, so adding it will cause nwchem to not compile, but even when removing the redundant line, I could not get it to compile.
any suggestions?
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Edited On 10:50:51 PM PDT - Mon, Jul 31st 2017 by Faklerus
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| 3:14:33 AM PDT - Tue, Aug 1st 2017 |
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You may have to run make realclean and then rebuild.
This change has been incorporated into the development build (Thanks, Edo), so it will be in future versions of the code.
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