double Fex_H2O_FittedCorrelations::compute(const ScalarFieldTilde* Ntilde, ScalarFieldTilde* Phi_Ntilde) const
{ double PhiEx = 0.0;
//Quadratic part:
ScalarFieldTilde V_O = double(gInfo.nr)*(COO*Ntilde[0] + COH*Ntilde[1]); Phi_Ntilde[0] += V_O;
ScalarFieldTilde V_H = double(gInfo.nr)*(COH*Ntilde[0] + CHH*Ntilde[1]); Phi_Ntilde[1] += V_H;
PhiEx += 0.5*gInfo.dV*(dot(V_O,Ntilde[0]) + dot(V_H,Ntilde[1]));
//Compute gaussian weighted densities:
ScalarField NObar = I(fex_gauss*Ntilde[0]), Phi_NObar; nullToZero(Phi_NObar, gInfo);
ScalarField NHbar = I(fex_gauss*Ntilde[1]), Phi_NHbar; nullToZero(Phi_NHbar, gInfo);
//Evaluated weighted density functional:
#ifdef GPU_ENABLED
ScalarField fex(ScalarFieldData::alloc(gInfo,isGpuEnabled()));
Fex_H20_FittedCorrelations_gpu(gInfo.nr, NObar->dataGpu(), NHbar->dataGpu(),
fex->dataGpu(), Phi_NObar->dataGpu(), Phi_NHbar->dataGpu());
PhiEx += integral(fex);
#else
PhiEx += gInfo.dV*threadedAccumulate(Fex_H2O_FittedCorrelations_calc, gInfo.nr,
NObar->data(), NHbar->data(), Phi_NObar->data(), Phi_NHbar->data());
#endif
//Convert gradients:
Phi_Ntilde[0] += fex_gauss*Idag(Phi_NObar);
Phi_Ntilde[1] += fex_gauss*Idag(Phi_NHbar);
return PhiEx;
}
ConvolutionJDFT(const Everything& e, const FluidSolverParams& fsp)
: FluidSolver(e, fsp), Adiel_rhoExplicitTilde(0)
{
//Initialize fluid mixture:
fluidMixture = new FluidMixtureJDFT(e, gInfo, fsp.T);
fluidMixture->verboseLog = fsp.verboseLog;
//Add the fluid components:
for(const auto& c: fsp.components)
c->addToFluidMixture(fluidMixture);
if(fsp.FmixList.size())
{
//create fluid mixtures
logPrintf("\n------------ Fluid Mixing Functionals ------------\n");
for(const auto& f: fsp.FmixList)
{
std::shared_ptr<FluidComponent> c1 = f.fluid1;
string name1 = c1->molecule.name;
std::shared_ptr<FluidComponent> c2 = f.fluid2;
string name2 = c2->molecule.name;
std::shared_ptr<Fmix> Fmix;
if (f.FmixType == GaussianKernel)
Fmix = std::make_shared<Fmix_GaussianKernel>(fluidMixture,c1,c2,f.energyScale,f.lengthScale);
else if (f.FmixType == LJPotential)
Fmix = std::make_shared<Fmix_LJ>(fluidMixture,c1,c2,f.energyScale,f.lengthScale);
else
die("Valid mixing functional between %s and %s not specified!\n",name1.c_str(),name2.c_str());
FmixPtr.push_back(Fmix);
}
}
fluidMixture->initialize(fsp.P, epsBulk, epsInf);
//set fluid exCorr
logPrintf("\n------- Fluid Exchange Correlation functional -------\n");
((ExCorr&)fsp.exCorr).setup(e);
//Initialize coupling:
coupling = std::make_shared<ConvCoupling>(fluidMixture, fsp.exCorr);
//Create van der Waals mixing functional
myassert(e.vanDerWaals);
vdwCoupling = std::make_shared<VDWCoupling>(fluidMixture, atpos, e.vanDerWaals,
e.vanDerWaals->getScaleFactor(fsp.exCorr.getName(), fsp.vdwScale));
//---- G=0 constraints -----
//Electron density in the bulk of the fluid
double nFl_bulk = 0.0;
for(const auto& c: fsp.components)
{
for(unsigned i=0; i<c->molecule.sites.size(); i++)
{
const Molecule::Site& s = *(c->molecule.sites[i]);
nFl_bulk += c->idealGas->get_Nbulk()*s.elecKernel(0)*s.positions.size();
}
}
logPrintf("\nBulk electron density of the liquid: %le bohr^-3\n",nFl_bulk);
//calculate G=0 offset due to coupling functional evaluated at bulk fluid density
ScalarField nBulk;
nullToZero(nBulk,e.gInfo);
//initialize constant ScalarField with density nFl_bulk
for (int i=0; i<e.gInfo.nr; i++)
nBulk->data()[i] = nFl_bulk;
ScalarField Vxc_bulk;
(coupling->exCorr)(nBulk, &Vxc_bulk, true);
logPrintf("Electron deep in fluid experiences coupling potential: %lg H\n\n", Vxc_bulk->data()[0]);
coupling->Vxc_bulk = Vxc_bulk->data()[0];
}
