Open NicklasOsterbacka opened 1 year ago
Could you specify the exact quantity you need? Is it
$$ \frac{\partial q{\nu}^i} {\partial \vec{r}{ij}} $$
for all the atoms $i$ and all the neighbors $j$, and all the descriptor component $\nu$?
I am also curious what will be the usage.
Yes, those should be the quantities I would like to access!
I have sent you an email with the details. Hope that's alright!
I would like to be able to access gradients of descriptors w.r.t. atomic coordinates for some prototype work I am doing with Calorine. Would it be possible to write a function for this in
NEP_CPU
, @brucefan1983? From what I can tell, the gradients are currently baked directly into the force expressions which makes it hard for me to see which bits would go where.