Taillefumier Mathieu

> If we want to keep one DFT+U section, we have two options: > > * we generalise to U and J and drop U_MINUS_J as keyword (which breaks compatibility...

> > l should be added as well. By default if n and l are not present and SIRIUS is not used then the parameters are ignored completely. It means...

> > Yes it is. l is mandatory which is also needed by sirius. So we could simply ignore N when SIRIUS is not used explicitly. > > @mtaillefumier Add...

> Here we misunderstood each other. I do not propose to read +V information from a basis set file. I gave basis set and force field parameters only as an...

I do not have commit rights actually. I can fix the conflicts though

the GPU code runs out of shared memory because all coefficients for a given gaussian pair are stored in shared memory. Shared memory is also used to compute other things...

I tried deactivating the hap bit on the asus ws z390 pro but no luck. I get an infinite boot loop. I also tried differently recreating the bios using others...

Hi geng, thank you very much for this report. SIRIUS supports LDA+U (+V) types of calculations but this support is not activated in cp2k. Turning on hubbard correction (which I...

Hi [geng](https://github.com/GengSS), Short question. Do you use cp2k pseudo-potentials or external one. The integration of the hubbard sirius functionality will only work with external pp for the time being. I...

I do not have free bsd on any of my machines.