Why two separate calls to ev_Tally?
This has been bothering me for some time, and I think may be a major source of difficulty in trying to integrate the use of wolf charges into vmm. As far as I understand wolf charge it should be two summations one over just i and the other over i-j, the first being a charge background term and the second the more traditional pairwise interaction. Its really the first call to ev_Tally that bothers me. The second makes more sense. Why can’t you just add the energy from the first part into the second?
matthew
Why two separate calls to ev_Tally?
This has been bothering me for some time, and I think may be a major
source of difficulty in trying to integrate the use of wolf charges into
vmm. As far as I understand wolf charge it should be two summations one
over just i and the other over i-j, the first being a charge background
term and the second the more traditional pairwise interaction. Its really
the first call to ev_Tally that bothers me. The second makes more sense.
Why can't you just add the energy from the first part into the second?
because the first call is only adding terms to atom i and thus not a
pairwise term, while the second attributes contributions to both atoms in
a pair i j with i != j.
so it actually matches perfectly with the two sums you are talking about.
axel.