[QE-users] QE as a library

[Paolo Giannozzi]

On 23/04/2024 10:10, Alireza Ghasemi wrote:

>    Can QE be called as a library? For example, a small program that 
> provides a structure to a QE routine and the routine returns energy and 
> forces, or possibly more than these two quantities?
it can, sort of. There are routines that perform a specific task, but 
they typically need quite a bit of initialization to work. It depends a 
lot upon what you want to achieve and which level of granularity in 
calling QE routines you need, or desire

Paolo
-- 
Paolo Giannozzi, DMIF, Uni Udine
JOB ADVERT: https://physicslab.uniud.it/persone/paolo-giannozzi/prin2022