676 |
|
idat.pot = &workPot; |
677 |
|
idat.excludedPot = &exPot; |
678 |
|
sdat.pot = fDecomp_->getEmbeddingPotential(); |
679 |
+ |
sdat.excludedPot = fDecomp_->getExcludedSelfPotential(); |
680 |
|
idat.vpair = &vpair; |
681 |
|
idat.dVdFQ1 = &dVdFQ1; |
682 |
|
idat.dVdFQ2 = &dVdFQ2; |
887 |
|
|
888 |
|
//store the long range potential |
889 |
|
curSnapshot->setLongRangePotential(lrPot); |
890 |
< |
|
891 |
< |
curSnapshot->setExcludedPotentials(*(fDecomp_->getExcludedPotential())); |
890 |
> |
|
891 |
> |
curSnapshot->setExcludedPotentials(*(fDecomp_->getExcludedSelfPotential()) + |
892 |
> |
*(fDecomp_->getExcludedPotential())); |
893 |
|
|
894 |
|
} |
895 |
|
|