[CP2K:2846] operations on dbscr_obj

[Juerg Hutter]

Hi

I assume you have the MO's (or MO responses) stored in
corresponding matrices. The you can use the usual
templates to calcuate density matrices (CC(T) or C' C(T)).
Have a look in subroutines
calculate_dm_sparse
current_build_current

regards

Juerg

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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On Thu, 16 Sep 2010, Hanning Chen wrote:

> Dear CP2K developers,
>
>  I have two questions below on the operations on a dbcsr_obj matrix:
>
>  1.  How to obtain the size of a dbcsr_obj matrix?
>
>  2.  How to set the value for an individual element of the matrix?
>
>
>   Thanks.
>
> Hanning Chen
> Northwestern University
>
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