| 44 |
|
* @file ForceManager.cpp |
| 45 |
|
* @author tlin |
| 46 |
|
* @date 11/09/2004 |
| 47 |
– |
* @time 10:39am |
| 47 |
|
* @version 1.0 |
| 48 |
|
*/ |
| 49 |
|
|
| 745 |
|
if (iLoop == PAIR_LOOP) { |
| 746 |
|
vij = 0.0; |
| 747 |
|
fij = V3Zero; |
| 748 |
+ |
eField1 = V3Zero; |
| 749 |
+ |
eField2 = V3Zero; |
| 750 |
|
} |
| 751 |
|
|
| 752 |
|
in_switching_region = switcher_->getSwitch(rgrpsq, sw, dswdr, |
| 821 |
|
fij += fg; |
| 822 |
|
|
| 823 |
|
if (atomListRow.size() == 1 && atomListColumn.size() == 1) { |
| 824 |
< |
stressTensor -= outProduct( *(idat.d), fg); |
| 825 |
< |
if (doHeatFlux_) |
| 826 |
< |
fDecomp_->addToHeatFlux(*(idat.d) * dot(fg, vel2)); |
| 827 |
< |
|
| 824 |
> |
if (!fDecomp_->skipAtomPair(atomListRow[0], |
| 825 |
> |
atomListColumn[0], |
| 826 |
> |
cg1, cg2)) { |
| 827 |
> |
stressTensor -= outProduct( *(idat.d), fg); |
| 828 |
> |
if (doHeatFlux_) |
| 829 |
> |
fDecomp_->addToHeatFlux(*(idat.d) * dot(fg, vel2)); |
| 830 |
> |
} |
| 831 |
|
} |
| 832 |
|
|
| 833 |
|
for (ia = atomListRow.begin(); |
| 912 |
|
*(fDecomp_->getPairwisePotential()); |
| 913 |
|
|
| 914 |
|
curSnapshot->setLongRangePotential(longRangePotential); |
| 915 |
+ |
|
| 916 |
+ |
// collects single-atom information |
| 917 |
+ |
fDecomp_->collectSelfData(); |
| 918 |
+ |
|
| 919 |
+ |
longRangePotential = *(fDecomp_->getEmbeddingPotential()) + |
| 920 |
+ |
*(fDecomp_->getPairwisePotential()); |
| 921 |
+ |
|
| 922 |
+ |
curSnapshot->setLongRangePotential(longRangePotential); |
| 923 |
|
|
| 924 |
|
curSnapshot->setExcludedPotentials(*(fDecomp_->getExcludedSelfPotential()) + |
| 925 |
|
*(fDecomp_->getExcludedPotential())); |
