Defining the init_one
function for a new pair style is officially optional. But, the init_one
function is supposed to return a cutoff that determines how the neighbor list is being built. How will the neighbor list be built if init_one
is not defined?
I am working on a manybody pair style that uses a global cutoff. I could manually allocate and free memory for setflag
and cutsq
and define init_one
to return the global cutoff for any pair. This seems like boilerplate to me though, as neither individual pair cutoffs nor individual pair settings are possible in my use-case. Is there a good-practice way to not define init_one
, not allocate setflag
and cutsq
, and use a global cutoff for the neighbor list (All parameters are guaranteed to be set if the coeff
function passes)?