[CP2K-user] [CP2K:19450] Basis Set in Periodic Calculation

['Maximilian Franz-Xaver Dorfner' via cp2k]

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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