679 |
|
snap_->atomData.density[i] += rho_tmp[i]; |
680 |
|
} |
681 |
|
|
682 |
+ |
// this isn't necessary if we don't have polarizable atoms, but |
683 |
+ |
// we'll leave it here for now. |
684 |
|
if (storageLayout_ & DataStorage::dslElectricField) { |
685 |
|
|
686 |
|
AtomPlanVectorRow->scatter(atomRowData.electricField, |
789 |
|
|
790 |
|
} |
791 |
|
|
792 |
+ |
if (storageLayout_ & DataStorage::dslElectricField) { |
793 |
+ |
|
794 |
+ |
int nef = snap_->atomData.electricField.size(); |
795 |
+ |
vector<Vector3d> efield_tmp(nef, V3Zero); |
796 |
+ |
|
797 |
+ |
AtomPlanVectorRow->scatter(atomRowData.electricField, efield_tmp); |
798 |
+ |
for (int i = 0; i < nef; i++) { |
799 |
+ |
snap_->atomData.electricField[i] += efield_tmp[i]; |
800 |
+ |
efield_tmp[i] = 0.0; |
801 |
+ |
} |
802 |
+ |
|
803 |
+ |
AtomPlanVectorColumn->scatter(atomColData.electricField, efield_tmp); |
804 |
+ |
for (int i = 0; i < nef; i++) |
805 |
+ |
snap_->atomData.electricField[i] += efield_tmp[i]; |
806 |
+ |
} |
807 |
+ |
|
808 |
+ |
|
809 |
|
nLocal_ = snap_->getNumberOfAtoms(); |
810 |
|
|
811 |
|
vector<potVec> pot_temp(nLocal_, |