| 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> |
| 240 |
|
mixer.eps0 = sqrt(e1 * e2); |
| 241 |
|
|
| 242 |
|
RealType er = sqrt(er1 * er2); |
| 243 |
< |
RealType ermu = pow(er, (1.0 / mu_)); |
| 243 |
> |
RealType ermu = pow(er, (RealType(1.0) / mu_)); |
| 244 |
|
RealType xp = (1.0 - ermu) / (1.0 + ermu); |
| 245 |
|
RealType ap2 = 1.0 / (1.0 + ermu); |
| 246 |
|
|
| 398 |
|
RealType d1 = gb1.GB_d; |
| 399 |
|
RealType l1 = gb1.GB_l; |
| 400 |
|
// sigma is actually sqrt(2)*l for prolate ellipsoids |
| 401 |
< |
cut = max(cut, 2.5 * sqrt(2.0) * max(d1, l1)); |
| 401 |
> |
cut = max(cut, RealType(2.5) * sqrt(RealType(2.0)) * max(d1, l1)); |
| 402 |
|
} else if (atypes.first->isLennardJones()) { |
| 403 |
< |
cut = max(cut, 2.5 * getLJSigma(atypes.first)); |
| 403 |
> |
cut = max(cut, RealType(2.5) * getLJSigma(atypes.first)); |
| 404 |
|
} |
| 405 |
|
|
| 406 |
|
if (atypes.second->isGayBerne()) { |
| 407 |
|
GayBerneParam gb2 = getGayBerneParam(atypes.second); |
| 408 |
|
RealType d2 = gb2.GB_d; |
| 409 |
|
RealType l2 = gb2.GB_l; |
| 410 |
< |
cut = max(cut, 2.5 * sqrt(2.0) * max(d2, l2)); |
| 410 |
> |
cut = max(cut, RealType(2.5) * sqrt(RealType(2.0)) * max(d2, l2)); |
| 411 |
|
} else if (atypes.second->isLennardJones()) { |
| 412 |
< |
cut = max(cut, 2.5 * getLJSigma(atypes.second)); |
| 412 |
> |
cut = max(cut, RealType(2.5) * getLJSigma(atypes.second)); |
| 413 |
|
} |
| 414 |
|
|
| 415 |
|
return cut; |
