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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11780 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-04-11 20:23:51 +00:00
parent d4518d2fd1
commit 8871abb708
5 changed files with 88 additions and 4 deletions
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19
src/neighbor.cpp
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@ -565,11 +565,16 @@ void Neighbor::init()
if (processed) continue;
// pair and half: if there is a full non-occasional non-skip list
// pair and half and newton != 2:
// if there is a full non-occasional non-skip list
// change this list to half_from_full and point at the full list
// parent could be copy list or pair or fix
// could remove newton != 2 check if added half_from_full_no_newton_ghost
// option in neigh_derive.cpp and below in choose_build()
// this would require full list had ghost info
// would be useful when reax/c used in hybrid mode, e.g. with airebo
if (requests[i]->pair && requests[i]->half) {
if (requests[i]->pair && requests[i]->half && requests[i]->newton != 2) {
for (j = 0; j < nrequest; j++) {
if (!lists[j]) continue;
if (requests[j]->full && requests[j]->occasional == 0 &&
@ -924,8 +929,14 @@ void Neighbor::choose_build(int index, NeighRequest *rq)
else pb = &Neighbor::skip_from;
} else if (rq->half_from_full) {
if (newton_pair == 0) pb = &Neighbor::half_from_full_no_newton;
else if (newton_pair == 1) pb = &Neighbor::half_from_full_newton;
if (rq->newton == 0) {
if (newton_pair == 0) pb = &Neighbor::half_from_full_no_newton;
else if (newton_pair == 1) pb = &Neighbor::half_from_full_newton;
} else if (rq->newton == 1) {
pb = &Neighbor::half_from_full_newton;
} else if (rq->newton == 2) {
pb = &Neighbor::half_from_full_no_newton;
}
} else if (rq->half) {
if (style == NSQ) {