/** 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(); }