I would add to what Paolo said, that many people have sort of done it
already. Also note, that things become exponentially more difficult when
you include levels of parallelization, gpu support, etc.
Some examples:
Plumed (https://www.plumed.org/) can use QE as a library, although
because of
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
