| 35 |
|
* |
| 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). |
| 38 |
> |
* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008). |
| 39 |
|
* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010). |
| 40 |
|
* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011). |
| 41 |
|
*/ |
| 278 |
|
*(sdat.dfrhodrho) = 0.5 * *(sdat.frho) / *(sdat.rho); |
| 279 |
|
|
| 280 |
|
(*(sdat.pot))[METALLIC_FAMILY] += u; |
| 281 |
< |
*(sdat.particlePot) += u; |
| 282 |
< |
|
| 281 |
> |
if (sdat.doParticlePot) { |
| 282 |
> |
*(sdat.particlePot) += u; |
| 283 |
> |
} |
| 284 |
> |
|
| 285 |
|
return; |
| 286 |
|
} |
| 287 |
|
|
| 317 |
|
|
| 318 |
|
*(idat.f1) += *(idat.d) * dudr / *(idat.rij) ; |
| 319 |
|
|
| 320 |
< |
// particlePot is the difference between the full potential and |
| 321 |
< |
// the full potential without the presence of a particular |
| 322 |
< |
// particle (atom1). |
| 323 |
< |
// |
| 324 |
< |
// This reduces the density at other particle locations, so we |
| 325 |
< |
// need to recompute the density at atom2 assuming atom1 didn't |
| 326 |
< |
// contribute. This then requires recomputing the density |
| 327 |
< |
// functional for atom2 as well. |
| 328 |
< |
|
| 329 |
< |
*(idat.particlePot1) -= data2.c * data2.epsilon * |
| 330 |
< |
sqrt( *(idat.rho2) - rhtmp) + *(idat.frho2); |
| 320 |
> |
if (idat.doParticlePot) { |
| 321 |
> |
// particlePot is the difference between the full potential and |
| 322 |
> |
// the full potential without the presence of a particular |
| 323 |
> |
// particle (atom1). |
| 324 |
> |
// |
| 325 |
> |
// This reduces the density at other particle locations, so we |
| 326 |
> |
// need to recompute the density at atom2 assuming atom1 didn't |
| 327 |
> |
// contribute. This then requires recomputing the density |
| 328 |
> |
// functional for atom2 as well. |
| 329 |
> |
|
| 330 |
> |
*(idat.particlePot1) -= data2.c * data2.epsilon * |
| 331 |
> |
sqrt( *(idat.rho2) - rhtmp) + *(idat.frho2); |
| 332 |
|
|
| 333 |
< |
*(idat.particlePot2) -= data1.c * data1.epsilon * |
| 334 |
< |
sqrt( *(idat.rho1) - rhtmp) + *(idat.frho1); |
| 333 |
> |
*(idat.particlePot2) -= data1.c * data1.epsilon * |
| 334 |
> |
sqrt( *(idat.rho1) - rhtmp) + *(idat.frho1); |
| 335 |
> |
} |
| 336 |
|
|
| 337 |
|
(*(idat.pot))[METALLIC_FAMILY] += pot_temp; |
| 338 |
|
} |
