35 |
|
* |
36 |
|
* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005). |
37 |
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* [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, |