Documenting default parameter values?

[corinwagen]

Hi Kjell, this is really great work—very easy to use!

It would be nice if the default values for various parameters were documented somewhere: it seems like they're set here, but I'm not sure if those can be overridden by default arguments in other places (I don't think I have a great understanding of how DLFIND works underneath the hood, etc).

It seems like this is a lot of work, but maybe just for important parameters like iopt, inithessian, update, etc?

Anyhow, I appreciate this a lot.

[kjelljorner]

Hello @corinwagen! Nice that you like it! I intentionally made it a very thin wrapper that only exposes the parameters that you get to set through the normal Fortran interface. The best source that I have to the meaning of the parameters is the manual, as well as the comments in the global module and I didn't explore all the options myself. I unfortunately don't have any time or intention to document this further at the moment. My idea was to keep it as close to DL-FIND and possible and refer to their (sparse) documentation.

The file that you are referencing is actually not used when you run DL-FIND, it is rather a test suite that can be used to check whether the program works as intended once you compile it. See this section in the manual:

However, for testing purposes, a driver module (main.f90) providing some analytic energy functions is used.

The parameters are set using a function dlf_get_params that needs to be supplied externally to DL-FIND. In libdlfind, that function is here:

libdlfind/libdlfind/callback.py

Line 109 in 7eae5d4

def make_dlf_get_params( # noqa: C901

I think the defaults are set in this subroutine:

libdlfind/src/dl-find.f90

Line 134 in 7eae5d4

subroutine dlf_read_in(nvarin,nvarin2,nspec,master)

Which additionally calls two other subroutines:

libdlfind/src/dl-find.f90

Line 1934 in 7eae5d4

end subroutine dlf_default_init

libdlfind/src/dl-find.f90

Line 1946 in 7eae5d4

subroutine dlf_default_set(nvarin)

Pull request are of course always welcome 😉

[corinwagen]

Haha, point taken! Thanks for pointing me in the right direction; I'll see if I find the time in the next few weeks to document the most common options.

[kjelljorner]

No pressure 😄 Maybe you can also find some clues in the ChemShell implementation of their DL-FIND Python implementation:
https://chemshell.org/static_files/py-chemshell/manual/build/html/opt.html (you need to sign up to download their code, which is also very much hard-wired to work with PyChemShell)

[kjelljorner]

Closed by #20