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use inum instead of list->inum

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This commit is contained in:
Yury Lysogorskiy
2023-11-22 14:44:49 +01:00
parent 2e421b2eac
commit bf498022cc
2 changed files with 4 additions and 4 deletions
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4
src/ML-PACE/pair_pace.cpp
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@ -147,7 +147,7 @@ void PairPACE::compute(int eflag, int vflag)
//determine the maximum number of neighbours
int max_jnum = 0;
int nei = 0;
for (ii = 0; ii < list->inum; ii++) {
for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
jnum = numneigh[i];
nei = nei + jnum;
@ -157,7 +157,7 @@ void PairPACE::compute(int eflag, int vflag)
aceimpl->ace->resize_neighbours_cache(max_jnum);
//loop over atoms
for (ii = 0; ii < list->inum; ii++) {
for (ii = 0; ii < inum; ii++) {
i = list->ilist[ii];
const int itype = type[i];

4
src/ML-PACE/pair_pace_extrapolation.cpp
View File

@ -170,7 +170,7 @@ void PairPACEExtrapolation::compute(int eflag, int vflag)
//determine the maximum number of neighbours
int max_jnum = 0;
int nei = 0;
for (ii = 0; ii < list->inum; ii++) {
for (ii = 0; ii < inum; ii++) {
i = ilist[ii];
jnum = numneigh[i];
nei = nei + jnum;
@ -183,7 +183,7 @@ void PairPACEExtrapolation::compute(int eflag, int vflag)
aceimpl->rec_ace->resize_neighbours_cache(max_jnum);
//loop over atoms
for (ii = 0; ii < list->inum; ii++) {
for (ii = 0; ii < inum; ii++) {
i = list->ilist[ii];
const int itype = type[i];