Filter matrix diagonalization
jiabo
lejia... at 163.com
Mon Jul 27 16:52:17 UTC 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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