[Q-e-developers] PW lists, PW coefficients

[Warren Pickett]

I (my group) needs to get from QE things that must be running around the
code in several places, to allow further analysis:

* the list of plane waves used in an scf calculation.

* the coefficients of rho, and the electronic potential (without the
pseudopotential) V_H + V_xc

I suppose if we are told which arrays in which subroutines, we can write
them out. I am surprised they are not saved in that form.

I am told QE retains the latter only on a real space mesh. I'm from the old
school where we stored Fourier coefficients. Group members made some sort
of effort to get help from users, without success.  For someone who knows
the code, there is a 5 minute explanation. I looked through relevant
subroutines but without enough sustained time to figure out much.

Thanks.

Warren E. Pickett
Distinguished Professor of Physics
Department of Physics
University of California Davis
Davis CA 95616, USA
  Cell: 530-220-2138
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