| 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> |
| 330 |
|
*(sdat.frho) = u; |
| 331 |
|
*(sdat.dfrhodrho) = 0.5 * *(sdat.frho) / *(sdat.rho); |
| 332 |
|
|
| 333 |
< |
sdat.pot[METALLIC_FAMILY] += u; |
| 333 |
> |
(*(sdat.pot))[METALLIC_FAMILY] += u; |
| 334 |
|
*(sdat.particlePot) += u; |
| 335 |
|
|
| 336 |
|
return; |
| 380 |
|
*(idat.particlePot1) -= data2.c * data2.epsilon * |
| 381 |
|
sqrt( *(idat.rho2) - rhtmp) + *(idat.frho2); |
| 382 |
|
|
| 383 |
< |
*(idat.particlePot1) -= data1.c * data1.epsilon * |
| 383 |
> |
*(idat.particlePot2) -= data1.c * data1.epsilon * |
| 384 |
|
sqrt( *(idat.rho1) - rhtmp) + *(idat.frho1); |
| 385 |
|
|
| 386 |
< |
idat.pot[METALLIC_FAMILY] += pot_temp; |
| 386 |
> |
(*(idat.pot))[METALLIC_FAMILY] += pot_temp; |
| 387 |
|
} |
| 388 |
|
|
| 389 |
|
return; |
