[CP2K:8560] Re: Kohn-Sham matrix in Hybrid.

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

Hi

the eigenvalues for the MOs can be printed also for ADMM. It uses
the correction formula discussed in the ADMM paper.
PDOS can also be calculated using ADMM.

I have no idea what you mean by the difference between 'basis orbital'
and 'atomic orbital'. The basis functions in CP2K are of the type
of atomic orbitals.

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: cp2k <cp... at googlegroups.com>
From: "Albert de J." 
Sent by: cp... at googlegroups.com
Date: 01/19/2017 12:18PM
Subject: [CP2K:8560] Re: Kohn-Sham matrix in Hybrid.

I made the test without ADMM, and indeed the problem originate from the use of ADMM. However not using  ADMM is very time expensive... Is there a way to extract the ADMM corrected KS matrix ? Or better, directly get its eigenvalues or the PDOS/MO contributions on each basis orbital (instead on each atomic orbital) while using OT ? 

Thanks !




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