Anton Kozhevnikov

Probably, the only way out is to compile cp2k without sirius on FreeBSD. We don't have resources to investigate the issue. Sorry @yurivict

https://github.com/electronic-structure/SIRIUS/pull/776

I can make the changes according to your commens. The only caviat is that `pstdou& operator

@simonpintarelli We can discuss what you proposed in this PR: https://github.com/electronic-structure/SIRIUS/pull/785

gk_cutoff is a dependent variable of rgk_max (aw_cutoff in our language) ``` if (full_potential()) { /* find the cutoff for G+k vectors (derived from rgkmax (aw_cutoff here) and minimum MT...

shoule be resolved by now

New round of tests should be done with https://github.com/electronic-structure/q-e-sirius/pull/60

Something is wrong with NiO. In CI/CD it passes dft+u+v with lower threshold for total energy.

I did "complex occupation matrix" experiment. For this change in QE: ``` diff --git a/PW/src/new_nsg.f90 b/PW/src/new_nsg.f90 index 2ee23d7ae..87b7d8cae 100644 --- a/PW/src/new_nsg.f90 +++ b/PW/src/new_nsg.f90 @@ -170,8 +170,8 @@ SUBROUTINE new_nsg() ELSE...

@gsavva please have a look at this PR (https://github.com/electronic-structure/SIRIUS/pull/1009). I run +U+V test with `SIRIUS_CONFIG=cfg.json OMP_NUM_THREADS=4 pw.x -i pw.in` where cfg.json contains ``` { "settings" : { "real_occupation_matrix" : true...