| 60 |
|
CubicSpline* z1 = ea1.getZ(); |
| 61 |
|
CubicSpline* z2 = ea2.getZ(); |
| 62 |
|
|
| 63 |
+ |
// Thise prefactors convert the charge-charge interactions into |
| 64 |
+ |
// kcal / mol all were computed assuming distances are measured in |
| 65 |
+ |
// angstroms Charge-Charge, assuming charges are measured in |
| 66 |
+ |
// electrons. Matches value in Electrostatics.cpp |
| 67 |
+ |
pre11_ = 332.0637778; |
| 68 |
+ |
|
| 69 |
|
// make the r grid: |
| 70 |
|
|
| 65 |
– |
|
| 71 |
|
// we need phi out to the largest value we'll encounter in the radial space; |
| 72 |
|
|
| 73 |
|
RealType rmax = 0.0; |
| 106 |
|
zi = r <= ea1.getRcut() ? z1->getValueAt(r) : 0.0; |
| 107 |
|
zj = r <= ea2.getRcut() ? z2->getValueAt(r) : 0.0; |
| 108 |
|
|
| 109 |
< |
phi = 331.999296 * (zi * zj) / r; |
| 110 |
< |
|
| 109 |
> |
phi = pre11_ * (zi * zj) / r; |
| 110 |
> |
|
| 111 |
|
phivals.push_back(phi); |
| 112 |
|
} |
| 108 |
– |
|
| 113 |
|
CubicSpline* cs = new CubicSpline(); |
| 114 |
|
cs->addPoints(rvals, phivals); |
| 115 |
|
return cs; |
| 211 |
|
eamAtomData.F = ea.getF(); |
| 212 |
|
eamAtomData.Z = ea.getZ(); |
| 213 |
|
eamAtomData.rcut = ea.getRcut(); |
| 214 |
< |
|
| 214 |
> |
|
| 215 |
|
// add it to the map: |
| 216 |
|
int atid = atomType->getIdent(); |
| 217 |
|
int eamtid = EAMtypes.size(); |
| 227 |
|
simError(); |
| 228 |
|
} |
| 229 |
|
|
| 230 |
+ |
|
| 231 |
|
EAMtids[atid] = eamtid; |
| 232 |
|
EAMdata[eamtid] = eamAtomData; |
| 233 |
|
MixingMap[eamtid].resize(nEAM_); |
| 242 |
|
|
| 243 |
|
EAMInteractionData mixer; |
| 244 |
|
mixer.phi = getPhi(atomType, atype2); |
| 245 |
+ |
mixer.rcut = mixer.phi->getLimits().second; |
| 246 |
|
mixer.explicitlySet = false; |
| 247 |
|
|
| 248 |
|
MixingMap[eamtid2].resize( nEAM_ ); |
| 271 |
|
|
| 272 |
|
cs->addPoints(rVals, phiVals); |
| 273 |
|
mixer.phi = cs; |
| 274 |
+ |
mixer.rcut = mixer.phi->getLimits().second; |
| 275 |
|
mixer.explicitlySet = true; |
| 276 |
|
|
| 277 |
|
int eamtid1 = EAMtids[ atype1->getIdent() ]; |
| 294 |
|
if (haveCutoffRadius_) |
| 295 |
|
if ( *(idat.rij) > eamRcut_) return; |
| 296 |
|
|
| 297 |
< |
if ( *(idat.rij) < data1.rcut) |
| 298 |
< |
*(idat.rho1) += data1.rho->getValueAt( *(idat.rij)); |
| 299 |
< |
|
| 297 |
> |
if ( *(idat.rij) < data1.rcut) { |
| 298 |
> |
*(idat.rho2) += data1.rho->getValueAt( *(idat.rij)); |
| 299 |
> |
} |
| 300 |
|
|
| 301 |
< |
if ( *(idat.rij) < data2.rcut) |
| 302 |
< |
*(idat.rho2) += data2.rho->getValueAt( *(idat.rij)); |
| 301 |
> |
if ( *(idat.rij) < data2.rcut) { |
| 302 |
> |
*(idat.rho1) += data2.rho->getValueAt( *(idat.rij)); |
| 303 |
> |
} |
| 304 |
|
|
| 305 |
|
return; |
| 306 |
|
} |
| 308 |
|
void EAM::calcFunctional(SelfData &sdat) { |
| 309 |
|
|
| 310 |
|
if (!initialized_) initialize(); |
| 303 |
– |
|
| 311 |
|
EAMAtomData &data1 = EAMdata[ EAMtids[sdat.atid] ]; |
| 312 |
< |
|
| 313 |
< |
data1.F->getValueAndDerivativeAt( *(sdat.rho), *(sdat.frho), *(sdat.dfrhodrho) ); |
| 312 |
> |
|
| 313 |
> |
data1.F->getValueAndDerivativeAt( *(sdat.rho), *(sdat.frho), |
| 314 |
> |
*(sdat.dfrhodrho) ); |
| 315 |
|
|
| 316 |
|
(*(sdat.pot))[METALLIC_FAMILY] += *(sdat.frho); |
| 317 |
|
if (sdat.doParticlePot) { |
| 332 |
|
|
| 333 |
|
int eamtid1 = EAMtids[idat.atid1]; |
| 334 |
|
int eamtid2 = EAMtids[idat.atid2]; |
| 327 |
– |
|
| 335 |
|
EAMAtomData &data1 = EAMdata[eamtid1]; |
| 336 |
|
EAMAtomData &data2 = EAMdata[eamtid2]; |
| 337 |
|
|
| 339 |
|
|
| 340 |
|
RealType rci = data1.rcut; |
| 341 |
|
RealType rcj = data2.rcut; |
| 342 |
+ |
|
| 343 |
|
|
| 344 |
|
RealType rha(0.0), drha(0.0), rhb(0.0), drhb(0.0); |
| 345 |
|
RealType pha(0.0), dpha(0.0), phb(0.0), dphb(0.0); |
| 357 |
|
CubicSpline* phi = MixingMap[eamtid2][eamtid2].phi; |
| 358 |
|
phi->getValueAndDerivativeAt( *(idat.rij), phb, dphb); |
| 359 |
|
} |
| 352 |
– |
|
| 360 |
|
switch(mixMeth_) { |
| 361 |
|
case eamJohnson: |
| 355 |
– |
|
| 362 |
|
if ( *(idat.rij) < rci) { |
| 363 |
|
phab = phab + 0.5 * (rhb / rha) * pha; |
| 364 |
|
dvpdr = dvpdr + 0.5*((rhb/rha)*dpha + |
| 365 |
|
pha*((drhb/rha) - (rhb*drha/rha/rha))); |
| 366 |
|
} |
| 367 |
< |
|
| 362 |
< |
|
| 363 |
< |
|
| 367 |
> |
|
| 368 |
|
if ( *(idat.rij) < rcj) { |
| 369 |
|
phab = phab + 0.5 * (rha / rhb) * phb; |
| 370 |
|
dvpdr = dvpdr + 0.5 * ((rha/rhb)*dphb + |
| 371 |
|
phb*((drha/rhb) - (rha*drhb/rhb/rhb))); |
| 372 |
|
} |
| 369 |
– |
|
| 373 |
|
break; |
| 371 |
– |
|
| 374 |
|
case eamDaw: |
| 375 |
< |
MixingMap[eamtid1][eamtid2].phi->getValueAndDerivativeAt( *(idat.rij), phab, dvpdr); |
| 376 |
< |
|
| 375 |
> |
if ( *(idat.rij) < MixingMap[eamtid1][eamtid2].rcut) { |
| 376 |
> |
MixingMap[eamtid1][eamtid2].phi->getValueAndDerivativeAt( *(idat.rij), |
| 377 |
> |
phab, dvpdr); |
| 378 |
> |
} |
| 379 |
|
break; |
| 380 |
|
case eamUnknown: |
| 381 |
|
default: |
| 395 |
|
dudr = drhojdr* *(idat.dfrho1) + drhoidr* *(idat.dfrho2) + dvpdr; |
| 396 |
|
|
| 397 |
|
*(idat.f1) += *(idat.d) * dudr / *(idat.rij); |
| 398 |
< |
|
| 398 |
> |
|
| 399 |
|
if (idat.doParticlePot) { |
| 400 |
|
// particlePot is the difference between the full potential and |
| 401 |
|
// the full potential without the presence of a particular |
| 413 |
|
- *(idat.frho1); |
| 414 |
|
} |
| 415 |
|
|
| 416 |
< |
(*(idat.pot))[METALLIC_FAMILY] += phab; |
| 417 |
< |
|
| 418 |
< |
*(idat.vpair) += phab; |
| 415 |
< |
|
| 416 |
< |
return; |
| 417 |
< |
|
| 416 |
> |
(*(idat.pot))[METALLIC_FAMILY] += phab; |
| 417 |
> |
*(idat.vpair) += phab; |
| 418 |
> |
return; |
| 419 |
|
} |
| 420 |
|
|
| 421 |
|
RealType EAM::getSuggestedCutoffRadius(pair<AtomType*, AtomType*> atypes) { |
