ScalarFieldTilde SaLSA::chi(const ScalarFieldTilde& phiTilde) const
{ ScalarFieldTilde rhoTilde;
for(int r=rStart; r<rStop; r++)
{ const MultipoleResponse& resp = *response[r];
const ScalarField& s = resp.iSite<0 ? shape : siteShape[resp.iSite];
if(resp.l>6) die("Angular momenta l > 6 not supported.\n");
double prefac = pow(-1,resp.l) * 4*M_PI/(2*resp.l+1);
rhoTilde -= prefac * (resp.V * lDivergence(J(s * I(lGradient(resp.V * phiTilde, resp.l))), resp.l));
}
nullToZero(rhoTilde, gInfo); rhoTilde->allReduce(MPIUtil::ReduceSum);
return rhoTilde;
}
void myCoolBar::drawBackground(QPainter *painter)
{
painter->save();
QLinearGradient lGradient(QPointF(0,0),QPointF(0,height()));
lGradient.setColorAt(1.0,QColor(230,230,230));
lGradient.setColorAt(0.8,QColor(60,60,60));
lGradient.setColorAt(0.2,QColor(60,60,60));
lGradient.setColorAt(0.0,QColor(230,230,230));
painter->setBrush(lGradient);
painter->drawRect(this->rect());
painter->restore();
}
double SaLSA::get_Adiel_and_grad_internal(ScalarFieldTilde& Adiel_rhoExplicitTilde, ScalarFieldTilde& Adiel_nCavityTilde, IonicGradient* extraForces, bool electricOnly) const
{
EnergyComponents& Adiel = ((SaLSA*)this)->Adiel;
const ScalarFieldTilde& phi = state; // that's what we solved for in minimize
//First-order correct estimate of electrostatic energy:
ScalarFieldTilde phiExt = coulomb(rhoExplicitTilde);
Adiel["Electrostatic"] = -0.5*dot(phi, O(hessian(phi))) + dot(phi - 0.5*phiExt, O(rhoExplicitTilde));
//Gradient w.r.t rhoExplicitTilde:
Adiel_rhoExplicitTilde = phi - phiExt;
//The "cavity" gradient is computed by chain rule via the gradient w.r.t to the shape function:
const auto& solvent = fsp.solvents[0];
ScalarField Adiel_shape; ScalarFieldArray Adiel_siteShape(solvent->molecule.sites.size());
for(int r=rStart; r<rStop; r++)
{ const MultipoleResponse& resp = *response[r];
ScalarField& Adiel_s = resp.iSite<0 ? Adiel_shape : Adiel_siteShape[resp.iSite];
if(resp.l>6) die("Angular momenta l > 6 not supported.\n");
double prefac = 0.5 * 4*M_PI/(2*resp.l+1);
ScalarFieldArray IlGradVphi = I(lGradient(resp.V * phi, resp.l));
for(int lpm=0; lpm<(2*resp.l+1); lpm++)
Adiel_s -= prefac * (IlGradVphi[lpm]*IlGradVphi[lpm]);
}
for(unsigned iSite=0; iSite<solvent->molecule.sites.size(); iSite++)
if(Adiel_siteShape[iSite])
Adiel_shape += I(Sf[iSite] * J(Adiel_siteShape[iSite]));
nullToZero(Adiel_shape, gInfo); Adiel_shape->allReduce(MPIUtil::ReduceSum);
//Propagate shape gradients to A_nCavity:
ScalarField Adiel_nCavity;
propagateCavityGradients(Adiel_shape, Adiel_nCavity, Adiel_rhoExplicitTilde, electricOnly);
Adiel_nCavityTilde = nFluid * J(Adiel_nCavity);
setExtraForces(extraForces, Adiel_nCavityTilde);
return Adiel;
}
void SaLSA::dumpDensities(const char* filenamePattern) const
{ PCM::dumpDensities(filenamePattern);
//Dump effective site densities:
double chiRot = 0., chiPol = 0.;
for(const auto& c: fsp.components)
{ chiRot += c->Nbulk * c->molecule.getDipole().length_squared()/(3.*fsp.T);
chiPol += c->Nbulk * c->molecule.getAlphaTot();
}
double sqrtCrot = (epsBulk>epsInf && chiRot) ? sqrt((epsBulk-epsInf)/(4.*M_PI*chiRot)) : 1.;
const double bessel_jl_by_Gl_zero[4] = {1., 1./3, 1./15, 1./105}; //G->0 limit of j_l(G)/G^l
for(const auto& c: fsp.components)
{ ScalarFieldTildeArray Ntilde(c->molecule.sites.size());
for(int l=0; l<=fsp.lMax; l++)
{ double prefac = sqrt(4.*M_PI*c->Nbulk/fsp.T) * (l==1 ? sqrtCrot : 1.);
for(int m=-l; m<=+l; m++)
{ const double dG = 0.02, Gmax = gInfo.GmaxGrid;
unsigned nGradial = unsigned(ceil(Gmax/dG))+5;
std::vector<double> VtotSamples(nGradial);
std::vector< std::vector<double> > VsiteSamples(c->molecule.sites.size(), std::vector<double>(nGradial));
for(unsigned iG=0; iG<nGradial; iG++)
{ double G = iG*dG;
for(unsigned iSite=0; iSite<c->molecule.sites.size(); iSite++)
{ const auto& site = c->molecule.sites[iSite];
for(const vector3<>& r: site->positions)
{ double rLength = r.length();
double bessel_jl_by_Gl = G ? bessel_jl(l,G*rLength)/pow(G,l) : bessel_jl_by_Gl_zero[l]*pow(rLength,l);
vector3<> rHat = (rLength ? 1./rLength : 0.) * r;
double Ylm_rHat = Ylm(l, m, rHat);
VtotSamples[iG] += prefac * site->chargeKernel(G) * bessel_jl_by_Gl * Ylm_rHat;
VsiteSamples[iSite][iG] += prefac * bessel_jl_by_Gl * Ylm_rHat;
}
}
}
RadialFunctionG Vtot; Vtot.init(0, VtotSamples, dG);
ScalarFieldTilde temp = lDivergence(J(shape * I(lGradient(Vtot * state, l))), l);
Vtot.free();
for(unsigned iSite=0; iSite<c->molecule.sites.size(); iSite++)
{ RadialFunctionG Vsite; Vsite.init(0, VsiteSamples[iSite], dG);
Ntilde[iSite] -= (pow(-1,l) * 4*M_PI/(2*l+1)) * (Vsite * temp);
Vsite.free();
}
}
}
char filename[256];
for(unsigned j=0; j<c->molecule.sites.size(); j++)
{
const Molecule::Site& s = *(c->molecule.sites[j]);
ScalarField N;
N=I(Ntilde[j])+c->Nbulk*siteShape[j];
ostringstream oss; oss << "N_" << c->molecule.name;
if(c->molecule.sites.size()>1) oss << "_" << s.name;
sprintf(filename, filenamePattern, oss.str().c_str());
logPrintf("Dumping %s... ", filename); logFlush();
if(mpiUtil->isHead()) saveRawBinary(N, filename);
{
//debug sphericalized site densities
ostringstream oss; oss << "Nspherical_" << c->molecule.name;
if(c->molecule.sites.size()>1) oss << "_" << s.name;
sprintf(filename, filenamePattern, oss.str().c_str());
saveSphericalized(&N,1,filename);
}
logPrintf("Done.\n"); logFlush();
}
}
}
