| 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). |
| 39 |
< |
* [4] Vardeman & Gezelter, in progress (2009). |
| 39 |
> |
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
> |
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 42 |
|
|
| 43 |
|
#include <stdio.h> |
| 185 |
|
RealType y = r.y(); |
| 186 |
|
RealType z = r.z(); |
| 187 |
|
RealType x2 = x * x; |
| 187 |
– |
RealType y2 = y * y; |
| 188 |
|
RealType z2 = z * z; |
| 189 |
|
|
| 190 |
|
RealType r3 = *(idat.r2) * *(idat.rij) ; |