| 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 |
| 833 |
|
#endif |
| 834 |
|
} |
| 835 |
|
|
| 836 |
< |
inline Vector3d ForceMatrixDecomposition::getIntergroupVector(int cg1, |
| 837 |
< |
int cg2){ |
| 836 |
> |
Vector3d ForceMatrixDecomposition::getIntergroupVector(int cg1, |
| 837 |
> |
int cg2){ |
| 838 |
|
|
| 839 |
|
Vector3d d; |
| 840 |
|
#ifdef IS_MPI |
| 913 |
|
|
| 914 |
|
} |
| 915 |
|
|
| 916 |
< |
inline Vector3d ForceMatrixDecomposition::getInteratomicVector(int atom1, |
| 917 |
< |
int atom2){ |
| 916 |
> |
Vector3d ForceMatrixDecomposition::getInteratomicVector(int atom1, |
| 917 |
> |
int atom2){ |
| 918 |
|
Vector3d d; |
| 919 |
|
|
| 920 |
|
#ifdef IS_MPI |
| 1512 |
|
whichCell.y() = nCells_.y() * scaled.y(); |
| 1513 |
|
whichCell.z() = 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 |
|
|
