Add orca gbw - Githubissues

Maybe it's worth to specifying that we only deal with version 400 and 421 (in the doc or so)?

Orca versions 4.0.0 and 4.2.1 are available on lc2 and 5.0.4 is on lc3. We may need to access some computations obtained with all of them (recently I had to read some old .scfp file by 4.0.0). As you see from the code, the .scfp/.scfr format has changed between 4.0 and 4.2, and in 5.0 they changed it to .densities. I haven't implemented readers for other versions because don't think we need it & don't want to install them but this can be done.

What would you say in the doc?

Actually I need to check if the .gbw format is the same for all the versions:

[ ] check .gbw reader @ 4.0.0 and 4.2.1

unless you wanted to do something more than throwing a warn()

I changed one of the warnings to error because it doesn't make sense to change AO order from orca to pyscf or whatever when the original order is wrong. Still, one can load the file without reordering, correct the 3d elements or anything manually and then reorder for pyscf.

Alternatively, I can just add a manual correction for 3d elements @ def2-svp and others.

Also I was thinking about trying to find a .gbw file in the same directory and using the basis set from it, but it is weird because then you can read orbitals and then you don't need the density files.

What do you think?

lcmd-epfl / Q-stack

Add orca gbw #52