[CP2K-user] [CP2K:19457] Basis Set in Periodic Calculation

['Maximilian Franz-Xaver Dorfner' via cp2k]

Perfect!
That's what I needed, Thank you!

Jürg Hutter schrieb am Freitag, 3. November 2023 um 10:52:52 UTC+1:

> Hi
>
> the overlap decreases exponentially with distance. CP2K uses a distance
> screening to calculate the sums over neighbour cells. The accuracy
> can be adapted with EPS_DEFAULT in general or specific for
> the integral calculation with EPS_PGF_ORB.
>
> The list of atomic interaction pairs can be printed by
>
> FORCE_EVAL / DFT / PRINT / NEIGHBOR_LISTS
> SAB_ORB T
>
> regards
> JH
>
> ________________________________________
> From: 'Maximilian Franz-Xaver Dorfner' via cp2k <cp... at googlegroups.com>
> Sent: Thursday, November 2, 2023 6:43 PM
> To: cp... at googlegroups.com
> Subject: Re: [CP2K:19454] Basis Set in Periodic Calculation
>
> Thank you for your quick answer, that ist definitely helpful!
>
> I would have a follow up question to your answer:
> How many periodic copies of the unit cell does CP2K take into account 
> resp. how does it determine this number? Or does CP2K compute the overlap 
> matrix in the continuum limit?
>
> Why do I ask these detailed questions: If CP2K does not use the continuum 
> limit (number of unit cells to infinity), then the sum over cell copies in 
> the previously provided manuskript is normalized
> by a product of these numbers (xyz dir). For the overlap matrix this 
> scaling factor is important!
>
> Thank you again in advance for your help,
> Maximilian Dorfner
>
> Jürg Hutter <hut... at chem.uzh.ch<mailto:hut... at chem.uzh.ch>> schrieb am 
> Do., 2. Nov. 2023, 13:19:
> Hi
>
> Yes, you are correct. In order to calculate the overlap matrix at the 
> Gamma point,
> you need to accumulate the integrals of all images.
>
> regards
> JH
>
> ________________________________________
> From: 'Maximilian Franz-Xaver Dorfner' via cp2k <cp... at googlegroups.com
> <mailto:cp... at googlegroups.com>>
> Sent: Thursday, November 2, 2023 9:44 AM
> To: cp2k
> Subject: [CP2K:19450] Basis Set in Periodic Calculation
>
> Hi CP2K Developers,
> I am currently working on a python3 tool to compute non-adiabatic coupling 
> constants from the CP2K printed Kohn-Sham Hamiltonian and the Overlap 
> Matrices (OLM). To compute this, I have to compute the basis transformation 
> matrix between the atom centered basis at say a geometry 1 and another 
> geometry 2. This is somewhat very similar to computing the overlap matrix. 
> I started with molecules centered in the computational box. Here I can 
> reproduce the OLM from CP2K up to machine precision, if a make the box 
> large enough, and also the coupling constants are very similar to the ones 
> from the literature computed at higher level methods. In this case the 
> basis resembles just a non-periodic GTO as used in many other quantum 
> chemistry packages.
> However, strategically I want to extend this to periodic systems. 
> Nonetheless, here I struggle to reproduce the OLM. I wonder, how exactly 
> the periodic basis function in CP2K defined? I assumed that this basis is 
> in terms of a crystalline atomic orbitals (Formula 4 in arxiv manuscript 
> attached). To access the OLM for the periodic system I computed essentially 
> Formula 6 for k=0.
>
> Thank you in advance for your help and best regards,
>
> Maximilian Dorfner
>
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