| 686 |
|
AtomPlanPotRow->scatter(pot_row, pot_temp); |
| 687 |
|
AtomPlanPotRow->scatter(expot_row, expot_temp); |
| 688 |
|
|
| 689 |
< |
for (int ii = 0; ii < pot_temp.size(); ii++ ) |
| 689 |
> |
for (std::size_t ii = 0; ii < pot_temp.size(); ii++ ) |
| 690 |
|
pairwisePot += pot_temp[ii]; |
| 691 |
|
|
| 692 |
< |
for (int ii = 0; ii < expot_temp.size(); ii++ ) |
| 692 |
> |
for (std::size_t ii = 0; ii < expot_temp.size(); ii++ ) |
| 693 |
|
excludedPot += expot_temp[ii]; |
| 694 |
< |
|
| 694 |
> |
|
| 695 |
|
if (storageLayout_ & DataStorage::dslParticlePot) { |
| 696 |
|
// This is the pairwise contribution to the particle pot. The |
| 697 |
|
// embedding contribution is added in each of the low level |
| 714 |
|
AtomPlanPotColumn->scatter(pot_col, pot_temp); |
| 715 |
|
AtomPlanPotColumn->scatter(expot_col, expot_temp); |
| 716 |
|
|
| 717 |
< |
for (int ii = 0; ii < pot_temp.size(); ii++ ) |
| 717 |
> |
for (std::size_t ii = 0; ii < pot_temp.size(); ii++ ) |
| 718 |
|
pairwisePot += pot_temp[ii]; |
| 719 |
|
|
| 720 |
< |
for (int ii = 0; ii < expot_temp.size(); ii++ ) |
| 720 |
> |
for (std::size_t ii = 0; ii < expot_temp.size(); ii++ ) |
| 721 |
|
excludedPot += expot_temp[ii]; |
| 722 |
< |
|
| 722 |
> |
|
| 723 |
|
if (storageLayout_ & DataStorage::dslParticlePot) { |
| 724 |
|
// This is the pairwise contribution to the particle pot. The |
| 725 |
|
// embedding contribution is added in each of the low level |
| 1508 |
|
} |
| 1509 |
|
|
| 1510 |
|
// find xyz-indices of cell that cutoffGroup is in. |
| 1511 |
< |
whichCell.x() = nCells_.x() * scaled.x(); |
| 1512 |
< |
whichCell.y() = nCells_.y() * scaled.y(); |
| 1513 |
< |
whichCell.z() = nCells_.z() * scaled.z(); |
| 1511 |
> |
whichCell.x() = int(nCells_.x() * scaled.x()); |
| 1512 |
> |
whichCell.y() = int(nCells_.y() * scaled.y()); |
| 1513 |
> |
whichCell.z() = int(nCells_.z() * scaled.z()); |
| 1514 |
|
|
| 1515 |
– |
// find single index of this cell: |
| 1516 |
– |
int m1 = Vlinear(whichCell, nCells_); |
| 1517 |
– |
|
| 1515 |
|
for (vector<Vector3i>::iterator os = cellOffsets_.begin(); |
| 1516 |
|
os != cellOffsets_.end(); ++os) { |
| 1517 |
|
|
