/** main functio to optimize multiple contracted S orbitals
*/
void GTO2Slater::optimize() {
//construct one-dim grid
double ri = 1e-5;
double rf = 10.0;
int npts = 101;
string gridType("log");
if(gridPtr) {
OhmmsAttributeSet radAttrib;
radAttrib.add(gridType,"type");
radAttrib.add(npts,"npts");
radAttrib.add(ri,"ri"); radAttrib.add(rf,"rf");
radAttrib.put(gridPtr);
}
myGrid.set(ri,rf,npts);
//create a numerical grid funtor
typedef OneDimCubicSpline<double> RadialOrbitalType;
RadialOrbitalType radorb(&myGrid);
int L= 0;
//Loop over all the constracted S orbitals
map<string,xmlNodePtr>::iterator it(sPtr.begin()),it_end(sPtr.end());
while(it != it_end) {
//create contracted gaussian
GTOType gset(L,Normalized);
//read the radfunc's of basisGroup
gset.putBasisGroup((*it).second);
//convert to a radial functor
Transform2GridFunctor<GTOType,RadialOrbitalType> transform(gset, radorb);
transform.generate(myGrid.rmin(),myGrid.rmax(),myGrid.size());
//optimize it with the radial functor
Any2Slater gto2slater(radorb);
gto2slater.optimize();
++it;
}
sPtr.clear();
}
