| 684 |
|
RealType vpair; |
| 685 |
|
RealType dVdFQ1(0.0); |
| 686 |
|
RealType dVdFQ2(0.0); |
| 687 |
+ |
Vector3d eField1(0.0); |
| 688 |
+ |
Vector3d eField2(0.0); |
| 689 |
|
potVec longRangePotential(0.0); |
| 690 |
|
potVec workPot(0.0); |
| 691 |
|
potVec exPot(0.0); |
| 702 |
|
idat.vpair = &vpair; |
| 703 |
|
idat.dVdFQ1 = &dVdFQ1; |
| 704 |
|
idat.dVdFQ2 = &dVdFQ2; |
| 705 |
+ |
idat.eField1 = &eField1; |
| 706 |
+ |
idat.eField2 = &eField2; |
| 707 |
|
idat.f1 = &f1; |
| 708 |
|
idat.sw = &sw; |
| 709 |
|
idat.shiftedPot = (cutoffMethod_ == SHIFTED_POTENTIAL) ? true : false; |
| 818 |
|
fij += fg; |
| 819 |
|
|
| 820 |
|
if (atomListRow.size() == 1 && atomListColumn.size() == 1) { |
| 821 |
< |
stressTensor -= outProduct( *(idat.d), fg); |
| 822 |
< |
if (doHeatFlux_) |
| 823 |
< |
fDecomp_->addToHeatFlux(*(idat.d) * dot(fg, vel2)); |
| 824 |
< |
|
| 821 |
> |
if (!fDecomp_->skipAtomPair(atomListRow[0], |
| 822 |
> |
atomListColumn[0], |
| 823 |
> |
cg1, cg2)) { |
| 824 |
> |
stressTensor -= outProduct( *(idat.d), fg); |
| 825 |
> |
if (doHeatFlux_) |
| 826 |
> |
fDecomp_->addToHeatFlux(*(idat.d) * dot(fg, vel2)); |
| 827 |
> |
} |
| 828 |
|
} |
| 829 |
|
|
| 830 |
|
for (ia = atomListRow.begin(); |
