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namespace OpenMD { |
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< |
EAM::EAM() : name_("EAM"), initialized_(false), forceField_(NULL), |
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< |
mixMeth_(eamJohnson), eamRcut_(0.0), haveCutoffRadius_(false) {} |
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> |
EAM::EAM() : initialized_(false), haveCutoffRadius_(false), |
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> |
forceField_(NULL), eamRcut_(0.0), mixMeth_(eamJohnson), |
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> |
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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CubicSpline* z1 = ea1.getZ(); |
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CubicSpline* z2 = ea2.getZ(); |
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// Thise prefactors convert the charge-charge interactions into |
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// kcal / mol all were computed assuming distances are measured in |
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// angstroms Charge-Charge, assuming charges are measured in |
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// electrons. Matches value in Electrostatics.cpp |
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pre11_ = 332.0637778; |
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// make the r grid: |
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// we need phi out to the largest value we'll encounter in the radial space; |
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RealType rmax = 0.0; |
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zi = r <= ea1.getRcut() ? z1->getValueAt(r) : 0.0; |
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zj = r <= ea2.getRcut() ? z2->getValueAt(r) : 0.0; |
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< |
phi = 331.999296 * (zi * zj) / r; |
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< |
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> |
phi = pre11_ * (zi * zj) / r; |
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> |
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phivals.push_back(phi); |
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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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eamAtomData.F = ea.getF(); |
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eamAtomData.Z = ea.getZ(); |
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eamAtomData.rcut = ea.getRcut(); |
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> |
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// add it to the map: |
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int atid = atomType->getIdent(); |
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int eamtid = EAMtypes.size(); |
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simError(); |
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} |
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+ |
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EAMtids[atid] = eamtid; |
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EAMdata[eamtid] = eamAtomData; |
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MixingMap[eamtid].resize(nEAM_); |
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EAMInteractionData mixer; |
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mixer.phi = getPhi(atomType, atype2); |
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mixer.rcut = mixer.phi->getLimits().second; |
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mixer.explicitlySet = false; |
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MixingMap[eamtid2].resize( nEAM_ ); |
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cs->addPoints(rVals, phiVals); |
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mixer.phi = cs; |
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mixer.rcut = mixer.phi->getLimits().second; |
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mixer.explicitlySet = true; |
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int eamtid1 = EAMtids[ atype1->getIdent() ]; |
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if (haveCutoffRadius_) |
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if ( *(idat.rij) > eamRcut_) return; |
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< |
if ( *(idat.rij) < data1.rcut) |
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< |
*(idat.rho1) += data1.rho->getValueAt( *(idat.rij)); |
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< |
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> |
if ( *(idat.rij) < data1.rcut) { |
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> |
*(idat.rho2) += data1.rho->getValueAt( *(idat.rij)); |
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> |
} |
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if ( *(idat.rij) < data2.rcut) |
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< |
*(idat.rho2) += data2.rho->getValueAt( *(idat.rij)); |
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> |
if ( *(idat.rij) < data2.rcut) { |
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> |
*(idat.rho1) += data2.rho->getValueAt( *(idat.rij)); |
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> |
} |
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return; |
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} |
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void EAM::calcFunctional(SelfData &sdat) { |
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if (!initialized_) initialize(); |
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– |
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EAMAtomData &data1 = EAMdata[ EAMtids[sdat.atid] ]; |
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< |
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< |
data1.F->getValueAndDerivativeAt( *(sdat.rho), *(sdat.frho), *(sdat.dfrhodrho) ); |
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> |
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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; |
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phi->getValueAndDerivativeAt( *(idat.rij), phb, dphb); |
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} |
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– |
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switch(mixMeth_) { |
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case eamJohnson: |
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– |
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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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< |
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< |
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> |
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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; |
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– |
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case eamDaw: |
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< |
MixingMap[eamtid1][eamtid2].phi->getValueAndDerivativeAt( *(idat.rij), phab, dvpdr); |
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< |
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| 376 |
> |
if ( *(idat.rij) < MixingMap[eamtid1][eamtid2].rcut) { |
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> |
MixingMap[eamtid1][eamtid2].phi->getValueAndDerivativeAt( *(idat.rij), |
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> |
phab, dvpdr); |
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> |
} |
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break; |
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case eamUnknown: |
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default: |
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dudr = drhojdr* *(idat.dfrho1) + drhoidr* *(idat.dfrho2) + dvpdr; |
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*(idat.f1) += *(idat.d) * dudr / *(idat.rij); |
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< |
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| 399 |
> |
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if (idat.doParticlePot) { |
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// particlePot is the difference between the full potential and |
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// the full potential without the presence of a particular |
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- *(idat.frho1); |
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} |
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| 417 |
< |
(*(idat.pot))[METALLIC_FAMILY] += phab; |
| 418 |
< |
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| 419 |
< |
*(idat.vpair) += phab; |
| 415 |
< |
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| 416 |
< |
return; |
| 417 |
< |
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| 417 |
> |
(*(idat.pot))[METALLIC_FAMILY] += phab; |
| 418 |
> |
*(idat.vpair) += phab; |
| 419 |
> |
return; |
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} |
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RealType EAM::getSuggestedCutoffRadius(pair<AtomType*, AtomType*> atypes) { |
