[CP2K-user] [CP2K:16172] Keyword explanation: ON_THE_FLY_LOC

[hutter at chem.uzh.ch]

Hi

this was implemented in order to have improved efficiency in MD
when Wannier functions are needed at each time step.
It was also thought of a first step towards orbital based linear
scaling methods.

It adds an additional loop at each SCF step to enforce locality
of MOs.

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie                E-mail: hutter at chem.uzh.ch 
Universität Zürich                  
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp2k at googlegroups.com wrote: -----
To: "cp2k" <cp2k at googlegroups.com>
From: "Nicholas Winner" 
Sent by: cp2k at googlegroups.com
Date: 11/03/2021 12:21AM
Subject: [CP2K:16164] Keyword explanation: ON_THE_FLY_LOC

Would anybody well versed in CP2K be able to provide a brief explanation of the ON_THE_FLY_LOC keyword, found inside the OT section. 

It says that it performs on the fly localization of the MOs, but nothing more. Does it help with convergence and/or numerical stability? It is also listed as only being compatible with the IRAC method, rather than the strict orthogonality algorithm.

Any explanation would be appreciated.

Best,
-Nick  
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