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Changing logic for self-bin check, newton+ortho

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jtclemm
2023-11-01 12:22:30 -06:00
parent 8f14cdcb34
commit 745f2e6c54
18 changed files with 85 additions and 89 deletions
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10
src/npair_bin.cpp
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@ -110,7 +110,7 @@ void NPairBin<HALF, NEWTON, TRI, SIZE, ATOMONLY>::build(NeighList *list)
for (k = 0; k < nstencil; k++) {
bin_start = binhead[ibin + stencil[k]];
if (HALF && NEWTON && (!TRI)) {
if (stencil[k] == 0) {
if (k == 0) {
// Half neighbor list, newton on, orthonormal
// loop over rest of atoms in i's bin, ghosts are at end of linked list
bin_start = bins[i];
@ -155,7 +155,7 @@ void NPairBin<HALF, NEWTON, TRI, SIZE, ATOMONLY>::build(NeighList *list)
// Half neighbor list, newton on, orthonormal
// store every pair for every bin in stencil, except for i's bin
if (stencil[k] == 0) {
if (k == 0) {
// if j is owned atom, store it, since j is beyond i in linked list
// if j is ghost, only store if j coords are "above and to the "right" of i
if (j >= nlocal) {
@ -198,7 +198,7 @@ void NPairBin<HALF, NEWTON, TRI, SIZE, ATOMONLY>::build(NeighList *list)
if (!moltemplate)
which = find_special(special[i], nspecial[i], tag[j]);
else if (imol >= 0)
which = find_special(onemols[imol]->special[iatom], onemols [imol]->nspecial[iatom],
which = find_special(onemols[imol]->special[iatom], onemols[imol]->nspecial[iatom],
tag[j] - tagprev);
else
which = 0;
@ -221,7 +221,7 @@ void NPairBin<HALF, NEWTON, TRI, SIZE, ATOMONLY>::build(NeighList *list)
if (!moltemplate)
which = find_special(special[i], nspecial[i], tag[j]);
else if (imol >= 0)
which = find_special(onemols[imol]->special[iatom], onemols [imol]->nspecial[iatom],
which = find_special(onemols[imol]->special[iatom], onemols[imol]->nspecial[iatom],
tag[j] - tagprev);
else
which = 0;
@ -243,7 +243,7 @@ void NPairBin<HALF, NEWTON, TRI, SIZE, ATOMONLY>::build(NeighList *list)
firstneigh[i] = neighptr;
numneigh[i] = n;
ipage->vgot(n);
if (ipage->status()) error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
if (ipage->status()) error->one(FLERR, "Neighbor list overflow, boost neigh_modify one");
}
list->inum = inum;