Overlap matrix printing

Matthias Krack matthia... at psi.ch
Mon Apr 27 13:49:29 CEST 2015


Dear Ivan,

a variable precision printout is now also available for the AO matrices 
(see NDIGITS keyword in AO_MATRICES section) in the current CP2K trunk 
version.

Matthias

On Sunday, 26 April 2015 09:45:34 UTC+2, Ivan Infante wrote:
>
> 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
>
>
>
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