| 300 |
|
*(sdat.dfrhodrho) = result.second; |
| 301 |
|
|
| 302 |
|
(*(sdat.pot))[METALLIC_FAMILY] += result.first; |
| 303 |
< |
*(sdat.particlePot) += result.first; |
| 303 |
> |
if (sdat.doParticlePot) { |
| 304 |
> |
*(sdat.particlePot) += result.first; |
| 305 |
> |
} |
| 306 |
|
|
| 307 |
|
return; |
| 308 |
|
} |
| 394 |
|
|
| 395 |
|
*(idat.f1) += *(idat.d) * dudr / *(idat.rij); |
| 396 |
|
|
| 397 |
< |
// particlePot is the difference between the full potential and |
| 398 |
< |
// the full potential without the presence of a particular |
| 399 |
< |
// particle (atom1). |
| 400 |
< |
// |
| 401 |
< |
// This reduces the density at other particle locations, so we |
| 402 |
< |
// need to recompute the density at atom2 assuming atom1 didn't |
| 403 |
< |
// contribute. This then requires recomputing the density |
| 404 |
< |
// functional for atom2 as well. |
| 405 |
< |
|
| 406 |
< |
*(idat.particlePot1) += data2.F->getValueAt( *(idat.rho2) - rha ) |
| 407 |
< |
- *(idat.frho2); |
| 408 |
< |
|
| 409 |
< |
*(idat.particlePot2) += data1.F->getValueAt( *(idat.rho1) - rhb) |
| 410 |
< |
- *(idat.frho1); |
| 397 |
> |
if (idat.doParticlePot) { |
| 398 |
> |
// particlePot is the difference between the full potential and |
| 399 |
> |
// the full potential without the presence of a particular |
| 400 |
> |
// particle (atom1). |
| 401 |
> |
// |
| 402 |
> |
// This reduces the density at other particle locations, so we |
| 403 |
> |
// need to recompute the density at atom2 assuming atom1 didn't |
| 404 |
> |
// contribute. This then requires recomputing the density |
| 405 |
> |
// functional for atom2 as well. |
| 406 |
> |
|
| 407 |
> |
*(idat.particlePot1) += data2.F->getValueAt( *(idat.rho2) - rha ) |
| 408 |
> |
- *(idat.frho2); |
| 409 |
> |
|
| 410 |
> |
*(idat.particlePot2) += data1.F->getValueAt( *(idat.rho1) - rhb) |
| 411 |
> |
- *(idat.frho1); |
| 412 |
> |
} |
| 413 |
|
|
| 414 |
|
(*(idat.pot))[METALLIC_FAMILY] += phab; |
| 415 |
|
|
