void initializePositionsFCC(Molecule** molecules)
{
int M=1;
int n,x,y,z,k;
n=0;
while(4*M*M*M < N)
++M;
double a = L/M;
std::cout << "M: " << M << std::endl;
std::cout << "a: " << a << std::endl;
double xCell[4] = {0.25,0.75,0.75,0.25};
double yCell[4] = {0.25,0.75,0.25,0.75};
double zCell[4] = {0.25,0.25,0.75,0.75};
for(x=0;x<M;x++)
for(y=0;y<M;y++)
for(z=0;z<M;z++)
for(k=0;k<4;k++)
if(n<N)
{
molecules[n]->setPosition((x + xCell[k])*a,(y + yCell[k])*a,(z + zCell[k])*a);
n++;
}
double* muTemp = dipole(molecules[1]);
mu2 = dot(muTemp,muTemp);
std::cout << "Mu**2 (1): " << mu2 << std::endl;
muTemp = dipole(molecules[100]);
mu2 = dot(muTemp,muTemp);
std::cout << "Mu**2 (100): " << mu2 << std::endl;
}
LocalCorePolPotential::Return_t
LocalCorePolPotential::evaluate(ParticleSet& P)
{
if(FirstTime)
{
//index for attribute charge
SpeciesSet& Species(IonConfig.getSpeciesSet());
int iz = Species.addAttribute("charge");
//calculate the Core-Core Dipole matrix
for(int iat=0; iat<nCenters; iat++)
{
for(int nn=d_ii->M[iat]; nn<d_ii->M[iat+1]; nn++)
{
int jat(d_ii->J[nn]);
RealType rinv3 = std::pow(d_ii->rinv(nn),3);//(1/R_{JI}^3) R_{JI} = R_J-R_I
PosType dipole(rinv3*d_ii->dr(nn));//(\vec{R_{JI}}/R_{JI}^3)
//Sign and the charge of the paired ion are taken into account here
CoreCoreDipole[iat] -= dipole*Species(iz,IonConfig.GroupID[jat]);
CoreCoreDipole[jat] += dipole*Species(iz,IonConfig.GroupID[iat]);
}
}
RealType corecore(0.0);
for(int iat=0; iat<nCenters; iat++)
{
//app_log() << "Checking CPP = " << Centers[iat] << endl;
if(Centers[iat])
corecore+= Centers[iat]->C*dot(CoreCoreDipole[iat],CoreCoreDipole[iat]);
}
// LOGMSG("Core-Core Dipole = " << corecore);
FirstTime=false;
}
//calculate the Electron-Core Dipole matrix
//CoreElDipole=0.0;
RealType e = 0.0;
for(int iat=0; iat<nCenters; iat++)
{
if(Centers[iat])
{
PosType cc(CoreCoreDipole[iat]);
for(int nn=d_ie->M[iat]; nn<d_ie->M[iat+1]; nn++)
{
int eid(d_ie->J[nn]);
RealType rinv3 = std::pow(d_ie->rinv(nn),3);//(1/r^3)
PosType dipole = rinv3*d_ie->dr(nn);//(\vec{r}/r^3)
//cc += dipole*fcpp(d_ie->r(nn)*r_binv);
cc += dipole*((*Centers[iat])(d_ie->r(nn)));
}
e += Centers[iat]->C*dot(cc,cc);
}
}
return Value=e;
}
