| 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 |
|
#include <algorithm> |
| 43 |
|
#include <math.h> |
| 119 |
|
ephi[1] = 0.0; |
| 120 |
|
ephi[2] = 1.0; |
| 121 |
|
|
| 122 |
< |
etheta[0] = -sphi; |
| 123 |
< |
etheta[1] = cphi; |
| 122 |
> |
//etheta[0] = -sphi; |
| 123 |
> |
//etheta[1] = cphi; |
| 124 |
> |
//etheta[2] = 0.0; |
| 125 |
> |
|
| 126 |
> |
etheta[0] = cphi; |
| 127 |
> |
etheta[1] = sphi; |
| 128 |
|
etheta[2] = 0.0; |
| 129 |
|
|
| 130 |
|
epsi[0] = stheta * cphi; |