| 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> |
| 363 |
|
if (haveCutoffRadius_) |
| 364 |
|
if ( *(idat.rij) > eamRcut_) return; |
| 365 |
|
|
| 366 |
< |
if ( *(idat.rij) < data1.rcut) { |
| 366 |
> |
if ( *(idat.rij) < data1.rcut) |
| 367 |
|
*(idat.rho1) += data1.rho->getValueAt( *(idat.rij)); |
| 368 |
+ |
|
| 369 |
|
|
| 370 |
< |
|
| 371 |
< |
if ( *(idat.rij) < data2.rcut) |
| 372 |
< |
*(idat.rho2) += data2.rho->getValueAt( *(idat.rij)); |
| 373 |
< |
|
| 372 |
< |
return; |
| 373 |
< |
} |
| 370 |
> |
if ( *(idat.rij) < data2.rcut) |
| 371 |
> |
*(idat.rho2) += data2.rho->getValueAt( *(idat.rij)); |
| 372 |
> |
|
| 373 |
> |
return; |
| 374 |
|
} |
| 375 |
|
|
| 376 |
|
void EAM::calcFunctional(SelfData &sdat) { |
| 395 |
|
|
| 396 |
|
if (!initialized_) initialize(); |
| 397 |
|
|
| 398 |
– |
|
| 399 |
– |
|
| 398 |
|
if (haveCutoffRadius_) |
| 399 |
|
if ( *(idat.rij) > eamRcut_) return; |
| 400 |
|
|
| 401 |
|
pair<RealType, RealType> res; |
| 402 |
|
|
| 405 |
– |
|
| 403 |
|
EAMAtomData data1 = EAMMap[idat.atypes.first]; |
| 404 |
|
EAMAtomData data2 = EAMMap[idat.atypes.second]; |
| 405 |
|
|
