| 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 |
|
*/ |
| 90 |
|
|
| 91 |
|
phivals.push_back(0.0); |
| 92 |
|
|
| 93 |
< |
for (int i = 1; i < rvals.size(); i++ ) { |
| 93 |
> |
for (unsigned int i = 1; i < rvals.size(); i++ ) { |
| 94 |
|
r = rvals[i]; |
| 95 |
|
|
| 96 |
|
// only use z(r) if we're inside this atom's cutoff radius, |