[CP2K-user] [CP2K:21924] Real space representation of S and KS matrices with k-points

[Dmitry Ryndyk]

Dear developers,

I would greatly appreciate it if you could provide me with the reference to 
the exact description of the real space S and KS matrices, stored 
in qs_env%ks_env%matrix_ks_kp and qs_env%ks_env%matrix_s_kp.
I mean not the details of DBCSR matrices, but the way the matrix elements 
are placed inside the matrices.
My test calculations, as well as some code investigation, show that these 
matrix elements are mixed between space replicas ("images") used at k-point 
calculations, and some rearrangement is required to get normal symmetrical 
matrices, which depend on the atomic indices. 

Thank you,
Dmitry

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