36 |
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* [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 |
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* [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 |
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*/ |
42 |
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#include <algorithm> |
43 |
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#include <math.h> |
119 |
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ephi[1] = 0.0; |
120 |
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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; |