[CP2K-user] [CP2K:14480] k sampling

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

> Thank you very much, It helped me clear up a lot of confusion.
> One last question, so It would be pointless for me to go through the source code and try to print raw Hamiltonians myself?

Yes

> Kind regards,
> Elaheh


On Tuesday, January 5, 2021 at 11:26:22 AM UTC+1 jgh wrote:
Hi 
 
HFX calculations use a special scheme for the Gamma point. The 
integrals are summed up early and no operator matrices between 
cells is constructed. 
The k-point code (even if you only use the Gamma point) has no 
HFX part. So you cannot get these matrices from CP2K, it is not 
implemented. 
 
regards 
 
Juerg Hutter 
-------------------------------------------------------------- 
Juerg Hutter                         Phone : ++41 44 635 4491 
Institut für Chemie C                FAX   : ++41 44 635 6838 
Universität Zürich                   E-mail: h... at chem.uzh.ch 
Winterthurerstrasse 190 
CH-8057 Zürich, Switzerland 
--------------------------------------------------------------- 
 
-----c... at googlegroups.com wrote: ----- 
To: "cp2k" <c... at googlegroups.com> 
From: "Elaheh Akhoundi"  
Sent by: c... at googlegroups.com 
Date: 01/05/2021 11:17AM 
Subject: Re: [CP2K:14478] k sampling 
 
Thank you very much for your reply, 
I am planning to do transport simulations using the KS Hamiltonian with hybrid functionals. but the Hamiltonian that is printed (using          &AO_MATRICES%%KOHN_SHAM_MATRIX .TRUE.) doesn't have different blocks for neighboring cells. It is probably attributed to the fact that K point keys aren't used with hybrids, even though gamma point is considered in the simulations. If I do hybrid simulations with k point scheme of "GAMMA" I get an error. Is there any way to get the different blocks of Hamitonian (corresponding to neighboring cells) similar to what I can get with PBEs? 
Many thanks, 
Elaheh  
 
On Tuesday, January 5, 2021 at 10:46:46 AM UTC+1 jgh wrote: 
Hi  
  
hybrid functionals can only be used in periodic calculations using  
the Gamma point only. In this case all operator matrices are  
over periodic Gaussian functions.  
  
regards  
  
Juerg Hutter  
--------------------------------------------------------------  
Juerg Hutter                         Phone : ++41 44 635 4491  
Institut für Chemie C                FAX   : ++41 44 635 6838  
Universität Zürich                   E-mail: h... at chem.uzh.ch  
Winterthurerstrasse 190  
CH-8057 Zürich, Switzerland  
---------------------------------------------------------------  
  
-----c... at googlegroups.com wrote: -----  
To: "cp2k" <c... at googlegroups.com>  
From: "Elaheh Akhoundi"   
Sent by: c... at googlegroups.com  
Date: 01/04/2021 02:03PM  
Subject: [CP2K:14468] k sampling  
  
Hi all,  
I am trying to understand what it means that k sampling is not implemented for hybrid functionals. Does it mean that the structure is still treated periodically with gamma point or it means  that it is assumed to be a closed system without k points taking into the account. I am confused because when I print out the Kohn Sham Hamiltonian, there is only one block and it seems like there is no list of neighboring cells.   
I would greatly appreciate your help.  
Many thanks,   
Elaheh    
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