[CP2K:6038] ao-matrices in binary format

[hut... at chem.uzh.ch]

Hi

you can print the KS Matrix with

CP2K_INPUT / FORCE_EVAL / DFT / PRINT / AO_MATRICES / KOHN_SHAM_MATRIX

However, this will be in formatted form. You then have to write a small 
script to convert it into your preferred format.

regards

Juerg
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----To: cp... at googlegroups.com
From: Karl Leikanger 
Sent by: cp... at googlegroups.com
Date: 01/27/2015 02:56PM
Subject: [CP2K:6038] ao-matrices in binary format

Hello. 
I need to calculate the full FOCK/ KS matrix. What i would like is to dump the full matrix to file in binary format. Does anyone here at the forum know if this functionality exist in the CP2K code? And otherwise, which module/subroutine would have to be modified to do this.
Regards,Karl R. Leikanger.




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