Nick Papior

Docs: https://www.open-mpi.org/doc/v4.0/man3/MPI_Attr_get.3.php Simply replace with `MPI_Comm_get_Attr`

For future reference, one should simply configure OpenMPI 4.X with `--enable-mpi1-compatibility` and problem could also be solved (for older versions of SuperLU-dist)

Thanks a lot for sharing your code! I will play a bit with it and see what can be done! :) And I'll probably ask you some questions! :)

@apezol I am playing with your scripts to get them into the repo... After #790 I can now run your `[35]*3` (Pt) BZ calculation on 6 cores (my laptop) in...

@apezol could you perhaps clarify a bit more details on the L operator in the ohc.py code? I am no expert here, so dumbing your discussion down (to my level)...

Thanks for these explanations. One thing I am still not understanding is your double fermi-distributions? In Eq. 4 of https://arxiv.org/pdf/1808.05546 it is written with a single Fermi distribution. In Eq....

Is it perhaps due to the discussion in https://journals.aps.org/prb/pdf/10.1103/PhysRevB.74.195118 surrounding Eq. 32?

> Sure, these operators come after the orbital angular momentum which can be defined in a given basis. In particular, they are defined like this > > > for the...

So can this be generalized here? I.e. it depends on the basis? I guess not, the best would be to create the recipe for the calculation then?

> Well, in SIESTA the order of the orbitals is always the same, I mean, from the file *.ORB_INDX, it isalways like: s,px,pz,py,dxy.... and so on, and always on groups...