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namespace OpenMD { |
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|
| 54 |
< |
EAM::EAM() : name_("EAM"), initialized_(false), forceField_(NULL), |
| 55 |
< |
mixMeth_(eamJohnson), eamRcut_(0.0), haveCutoffRadius_(false) {} |
| 54 |
> |
EAM::EAM() : initialized_(false), haveCutoffRadius_(false), |
| 55 |
> |
forceField_(NULL), eamRcut_(0.0), mixMeth_(eamJohnson), |
| 56 |
> |
name_("EAM") {} |
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CubicSpline* EAM::getPhi(AtomType* atomType1, AtomType* atomType2) { |
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EAMAdapter ea1 = EAMAdapter(atomType1); |
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zj = r <= ea2.getRcut() ? z2->getValueAt(r) : 0.0; |
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phi = pre11_ * (zi * zj) / r; |
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< |
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| 111 |
> |
|
| 112 |
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phivals.push_back(phi); |
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} |
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– |
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CubicSpline* cs = new CubicSpline(); |
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cs->addPoints(rvals, phivals); |
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return cs; |
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void EAM::calcFunctional(SelfData &sdat) { |
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if (!initialized_) initialize(); |
| 312 |
– |
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EAMAtomData &data1 = EAMdata[ EAMtids[sdat.atid] ]; |
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| 314 |
< |
data1.F->getValueAndDerivativeAt( *(sdat.rho), *(sdat.frho), *(sdat.dfrhodrho) ); |
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> |
data1.F->getValueAndDerivativeAt( *(sdat.rho), *(sdat.frho), |
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> |
*(sdat.dfrhodrho) ); |
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(*(sdat.pot))[METALLIC_FAMILY] += *(sdat.frho); |
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if (sdat.doParticlePot) { |
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int eamtid1 = EAMtids[idat.atid1]; |
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int eamtid2 = EAMtids[idat.atid2]; |
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– |
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EAMAtomData &data1 = EAMdata[eamtid1]; |
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EAMAtomData &data2 = EAMdata[eamtid2]; |
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RealType rci = data1.rcut; |
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RealType rcj = data2.rcut; |
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+ |
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RealType rha(0.0), drha(0.0), rhb(0.0), drhb(0.0); |
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RealType pha(0.0), dpha(0.0), phb(0.0), dphb(0.0); |
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CubicSpline* phi = MixingMap[eamtid2][eamtid2].phi; |
| 359 |
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phi->getValueAndDerivativeAt( *(idat.rij), phb, dphb); |
| 360 |
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} |
| 361 |
– |
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| 361 |
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switch(mixMeth_) { |
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case eamJohnson: |
| 364 |
– |
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if ( *(idat.rij) < rci) { |
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phab = phab + 0.5 * (rhb / rha) * pha; |
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dvpdr = dvpdr + 0.5*((rhb/rha)*dpha + |
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pha*((drhb/rha) - (rhb*drha/rha/rha))); |
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} |
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< |
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| 371 |
< |
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| 372 |
< |
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| 368 |
> |
|
| 369 |
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if ( *(idat.rij) < rcj) { |
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phab = phab + 0.5 * (rha / rhb) * phb; |
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dvpdr = dvpdr + 0.5 * ((rha/rhb)*dphb + |
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phb*((drha/rhb) - (rha*drhb/rhb/rhb))); |
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} |
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– |
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break; |
| 380 |
– |
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| 375 |
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case eamDaw: |
| 382 |
– |
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| 376 |
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if ( *(idat.rij) < MixingMap[eamtid1][eamtid2].rcut) { |
| 377 |
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MixingMap[eamtid1][eamtid2].phi->getValueAndDerivativeAt( *(idat.rij), |
| 378 |
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phab, dvpdr); |
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} |
| 387 |
– |
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| 380 |
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break; |
| 381 |
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case eamUnknown: |
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default: |
| 397 |
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| 398 |
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*(idat.f1) += *(idat.d) * dudr / *(idat.rij); |
| 399 |
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|
| 408 |
– |
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| 400 |
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if (idat.doParticlePot) { |
| 401 |
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// particlePot is the difference between the full potential and |
| 402 |
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// the full potential without the presence of a particular |
| 414 |
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- *(idat.frho1); |
| 415 |
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} |
| 416 |
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|
| 417 |
< |
(*(idat.pot))[METALLIC_FAMILY] += phab; |
| 418 |
< |
|
| 419 |
< |
*(idat.vpair) += phab; |
| 429 |
< |
|
| 430 |
< |
return; |
| 431 |
< |
|
| 417 |
> |
(*(idat.pot))[METALLIC_FAMILY] += phab; |
| 418 |
> |
*(idat.vpair) += phab; |
| 419 |
> |
return; |
| 420 |
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} |
| 421 |
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| 422 |
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RealType EAM::getSuggestedCutoffRadius(pair<AtomType*, AtomType*> atypes) { |
