Filter matrix diagonalization

jiabo lejia... at 163.com
Mon Jul 27 18:52:17 CEST 2015


Hi CP2K users

Do you have the experience in using Filter matrix diagonalization algorithm 
in CP2K_INPUT <http://manual.cp2k.org/trunk/CP2K_INPUT.html> / FORCE_EVAL 
<http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html> / DFT 
<http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT.html> / SCF 
<http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html> / 
DIAGONALIZATION 
<http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF/DIAGONALIZATION.html>  
section? Comparing to the standard diagonalisation, can it speed up the 
calculation and any limitations it has?

Cheers,
Jiabo 
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