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
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