output files precision

output files precision

Postby panant » Fri Apr 22, 2016 4:10 am


I am using the MATKEY=W keyword to write several matrices to disk files.
The default ''W'' output format is F15.9.
I need 15 significant decimal digits precision.
Is it possible to increase the precision?
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Joined: Fri Apr 22, 2016 3:57 am

Re: output files precision

Postby ericg » Thu May 05, 2016 3:15 pm

There is currently no simple way to change the precision of MATKEY=W file output. However, if you have the NBO6 source distribution, you can change the precision of the following format statement in subroutine awrite of io.F (in nbo6/src/nbo)

950 format(1x,5f15.9)

to whatever you desire and rebuild the program.

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