[CP2K-user] [CP2K:14478] k sampling

[Elaheh Akhoundi]

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?
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 <+41%2044%20635%2044%2091>
> Institut für Chemie C FAX : ++41 44 635 6838 <+41%2044%20635%2068%2038>
> 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 <+41%2044%20635%2044%2091> 
> Institut für Chemie C FAX : ++41 44 635 6838 <+41%2044%20635%2068%2038> 
> 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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