better handling of neutralizing populations

[germasch]

From @wrfox
...
if(pop == HE_population){
init_npt(non_neutralizing_population, pos, p, {jx, jy, jz}, npt);
npt.n *= HE_ratio;
...

Better is for all the case-specific code should be in init_npt.
Therefore, init_npt should return the correct density of HE particles to add. It should not need to be modified in setupParticles.
Second, there should not need to be a “non_neutralizing_population” variable

Second, I propose the pseudo-code should do the loop in the following order to handle the FIXME:

// positive charges
For each population pop
if (pop == Neutralizing population)
Continue

    call init_npt (pop, …)

    If npt.kind.q < 0
         continue

// else positive charge
     n_in_cell = get_n_in_cell ...
 	n_q_in_cell += kinds_[npt.kind].q * n_in_cell;
    inject..

end

// negative charges
For each population pop
if (pop == Neutralizing population)
Continue

    call init_npt (pop, …)

    If npt.kind.q >= 0
         continue

// else negative charge
     n_in_cell = get_n_in_cell

// make sure don’t add non-neutralizable amount
if n_q_in_cell + kinds_[npt.kind].q * n_in_cell < 0
	n_in_cell = -n_q_in_cell / kinds_[npt.kind].q;

 	n_q_in_cell += kinds_[npt.kind].q * n_in_cell;

    inject..

end

// now add neutralizing population
call init_npt (neutralizing population, …)
n_in_cell = -n_q_in_cell / kinds_[npt.kind].q;

assert (n_in_cell >= 0) !!!!

inject...

Thanks!
Will

On Sep 8, 2020, at 9:40 PM, jcd496 [email protected] wrote:

I see that his build failed, idk though. It builds fine on summit with spack

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Originally posted by @wrfox in #122 (comment)