| 417 |
|
if (doHeatFlux_) doParticlePot_ = true; |
| 418 |
|
|
| 419 |
|
doElectricField_ = info_->getSimParams()->getOutputElectricField(); |
| 420 |
+ |
doSitePotential_ = info_->getSimParams()->getOutputSitePotential(); |
| 421 |
|
|
| 422 |
|
} |
| 423 |
|
|
| 717 |
|
potVec exPot(0.0); |
| 718 |
|
Vector3d eField1(0.0); |
| 719 |
|
Vector3d eField2(0.0); |
| 720 |
+ |
RealType sPot1(0.0); |
| 721 |
+ |
RealType sPot2(0.0); |
| 722 |
+ |
|
| 723 |
|
vector<int>::iterator ia, jb; |
| 724 |
|
|
| 725 |
|
int loopStart, loopEnd; |
| 735 |
|
idat.dVdFQ1 = &dVdFQ1; |
| 736 |
|
idat.dVdFQ2 = &dVdFQ2; |
| 737 |
|
idat.eField1 = &eField1; |
| 738 |
< |
idat.eField2 = &eField2; |
| 738 |
> |
idat.eField2 = &eField2; |
| 739 |
> |
idat.sPot1 = &sPot1; |
| 740 |
> |
idat.sPot2 = &sPot2; |
| 741 |
|
idat.f1 = &f1; |
| 742 |
|
idat.sw = &sw; |
| 743 |
|
idat.shiftedPot = (cutoffMethod_ == SHIFTED_POTENTIAL) ? true : false; |
| 744 |
|
idat.shiftedForce = (cutoffMethod_ == SHIFTED_FORCE || cutoffMethod_ == TAYLOR_SHIFTED) ? true : false; |
| 745 |
|
idat.doParticlePot = doParticlePot_; |
| 746 |
|
idat.doElectricField = doElectricField_; |
| 747 |
+ |
idat.doSitePotential = doSitePotential_; |
| 748 |
|
sdat.doParticlePot = doParticlePot_; |
| 749 |
|
|
| 750 |
|
loopEnd = PAIR_LOOP; |
| 784 |
|
fij.zero(); |
| 785 |
|
eField1.zero(); |
| 786 |
|
eField2.zero(); |
| 787 |
+ |
sPot1 = 0.0; |
| 788 |
+ |
sPot2 = 0.0; |
| 789 |
|
} |
| 790 |
|
|
| 791 |
|
in_switching_region = switcher_->getSwitch(rgrpsq, sw, dswdr, |
