lambda_q

This keyword sets the weight \(\lambda_q\) of the loss term associated with the total charge (the charge for a whole structure) in the loss function. The syntax is:

lambda_q <weight>

Here, <weight> represents \(\lambda_q\), which must satisfy \(\lambda_q \geq 0\) and defaults to \(\lambda_q = 0.5\).

This keyword is only relevant for the qNEP models.