ScalarField Real(const complexScalarField& C)
{ const GridInfo& gInfo = C->gInfo;
ScalarField R;
nullToZero(R, gInfo);
callPref(eblas_daxpy)(gInfo.nr, C->scale, (const double*)C->dataPref(false), 2, R->dataPref(false), 1);
R->scale = 1;
return R;
}
void Dump::dumpRsol(ScalarField nbound, string fname)
{
//Compute normalization factor for the partition:
int nAtomsTot = 0; for(const auto& sp: e->iInfo.species) nAtomsTot += sp->atpos.size();
const double nFloor = 1e-5/nAtomsTot; //lower cap on densities to prevent Nyquist noise in low density regions
ScalarField nAtomicTot;
for(const auto& sp: e->iInfo.species)
{ RadialFunctionG nRadial;
logSuspend(); sp->getAtom_nRadial(0,0, nRadial, true); logResume();
for(unsigned atom=0; atom<sp->atpos.size(); atom++)
{ ScalarField nAtomic = radialFunction(e->gInfo, nRadial, sp->atpos[atom]);
double nMin, nMax; callPref(eblas_capMinMax)(e->gInfo.nr, nAtomic->dataPref(), nMin, nMax, nFloor);
nAtomicTot += nAtomic;
}
}
ScalarField nboundByAtomic = (nbound*nbound) * inv(nAtomicTot);
ScalarField rInv0(ScalarFieldData::alloc(e->gInfo));
{ logSuspend(); WignerSeitz ws(e->gInfo.R); logResume();
threadLaunch(set_rInv, e->gInfo.nr, e->gInfo.S, e->gInfo.RTR, &ws, rInv0->data());
}
//Compute bound charge 1/r and 1/r^2 expectation values weighted by atom-density partition:
FILE* fp = fopen(fname.c_str(), "w");
fprintf(fp, "#Species rMean +/- rSigma [bohrs] (rMean +/- rSigma [Angstrom]) sqrt(Int|nbound^2|) in partition\n");
for(const auto& sp: e->iInfo.species)
{ RadialFunctionG nRadial;
logSuspend(); sp->getAtom_nRadial(0,0, nRadial, true); logResume();
for(unsigned atom=0; atom<sp->atpos.size(); atom++)
{ ScalarField w = radialFunction(e->gInfo, nRadial, sp->atpos[atom]) * nboundByAtomic;
//Get r centered at current atom:
ScalarFieldTilde trans; nullToZero(trans, e->gInfo); initTranslation(trans, e->gInfo.R*sp->atpos[atom]);
ScalarField rInv = I(trans * J(rInv0), true);
//Compute moments:
double wNorm = integral(w);
double rInvMean = integral(w * rInv) / wNorm;
double rInvSqMean = integral(w * rInv * rInv) / wNorm;
double rInvSigma = sqrt(rInvSqMean - rInvMean*rInvMean);
double rMean = 1./rInvMean;
double rSigma = rInvSigma / (rInvMean*rInvMean);
//Print stats:
fprintf(fp, "Rsol %s %.2lf +/- %.2lf ( %.2lf +/- %.2lf A ) Qrms: %.1le\n", sp->name.c_str(),
rMean, rSigma, rMean/Angstrom, rSigma/Angstrom, sqrt(wNorm));
}
}
fclose(fp);
}
double Fex_ScalarEOS::compute(const ScalarFieldTilde* Ntilde, ScalarFieldTilde* Phi_Ntilde) const
{ //Polarizability-averaged density:
double alphaTot = 0.;
ScalarFieldTilde NavgTilde;
for(unsigned i=0; i<molecule.sites.size(); i++)
{ const Molecule::Site& s = *(molecule.sites[i]);
NavgTilde += s.alpha * Ntilde[i];
alphaTot += s.alpha * s.positions.size();
}
NavgTilde *= (1./alphaTot);
//Compute LJatt weighted density:
ScalarField Nbar = I(fex_LJatt*NavgTilde);
//Evaluated weighted density functional:
ScalarField Aex, Aex_Nbar; nullToZero(Aex, gInfo); nullToZero(Aex_Nbar, gInfo);
callPref(eos.evaluate)(gInfo.nr, Nbar->dataPref(), Aex->dataPref(), Aex_Nbar->dataPref(), Vhs);
//Convert gradients:
ScalarField Navg = I(NavgTilde);
ScalarFieldTilde IdagAex = Idag(Aex);
for(unsigned i=0; i<molecule.sites.size(); i++)
{ const Molecule::Site& s = *(molecule.sites[i]);
Phi_Ntilde[i] += (fex_LJatt*Idag(Navg*Aex_Nbar) + IdagAex) * (s.alpha/alphaTot);
}
return gInfo.dV*dot(Navg,Aex);
}
