Overlap matrix printing

Ivan Infante iinf... at gmail.com
Sun Apr 26 07:45:33 UTC 2015


Hi,

  I would like to know if there is a way to print the overlap matrix with 
more than 6 precision digits, like it is now using the AO_MATRICES keyword. 
I have to postprocess some data and I need the overlap matrix with the 
highest precision possible.
When printing MOs there is a NDIGITS keyword and wondering if there is 
something similar for the overlap.

Thanks in advance,
Ivan


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150426/99e23b73/attachment.htm>


More information about the CP2K-user mailing list