| 35 |
|
* |
| 36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
| 37 |
|
* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006). |
| 38 |
< |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008). |
| 38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
| 39 |
|
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
|
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
* [6] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012). |
| 235 |
|
qZstream << "#z\tQk\n"; |
| 236 |
|
for (unsigned int i = 0; i < sliceQ_.size(); ++i) { |
| 237 |
|
RealType z = zAve * (i+0.5) / sliceQ_.size(); |
| 238 |
< |
qZstream << z << "\t" << sliceQ_[i] / sliceCount_[i] << "\n"; |
| 238 |
> |
if (sliceCount_[i] != 0) { |
| 239 |
> |
qZstream << z << "\t" << sliceQ_[i] / sliceCount_[i] << "\n"; |
| 240 |
> |
} |
| 241 |
|
} |
| 242 |
|
|
| 243 |
|
} else { |