| 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 |
|
|