[QE-developers] Relax and vc-relax options in &CONTROL calculation of pw.x

[Lorenzo Paulatto]

> We are interested in learning and contribute with any potential improvement of algorithms for relax and vc-relax available as options in &CONTROL calculation of pw.x:
> 
Hello,
most relaxation algorithms are self-contained in PW/src/move_ions.f90. 
For example, you can study how the bfgs subroutine is called from line 
89 with all the useful quantities (ionic positions, forces, stress, ... 
) as arguments.

Also, be aware of the git working flow (attached), if you follow it 
you'll end up with a code which is ready to be merged with the rest of 
QE. If you do not, after two years you'll probably decide that it is not 
worth the hassle to sync it up with the main code and it will be lost.

Regarding the input variables, it is quite annoying to add a new 
variable, but adding an option to an existing variable (i.e. 
ion_dynamics) is quite straightforward. Most of it happens in
PW/src/input.f90

cheers



-- 
Lorenzo Paulatto - Paris
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