bool singleRPAJastrowBuilder::put(xmlNodePtr cur, int addOrbital)
{
MyName="Jep";
string rpafunc="RPA";
OhmmsAttributeSet a;
a.add(MyName,"name");
a.add(rpafunc,"function");
a.put(cur);
ParameterSet params;
RealType Rs(-1.0);
RealType Kc(-1.0);
params.add(Rs,"rs","double");
params.add(Kc,"kc","double");
params.put(cur);
if(Rs<0) {
Rs=tlen;
}
if(Kc<0){
Kc = 1e-6 ;
};
if (rpafunc=="RPA"){
myHandler= new LRRPAHandlerTemp<EPRPABreakup<RealType>,LPQHIBasis>(targetPtcl,Kc);
app_log()<<" using e-p RPA"<<endl;
}
else if (rpafunc=="dRPA") {
myHandler= new LRRPAHandlerTemp<derivEPRPABreakup<RealType>,LPQHIBasis>(targetPtcl,Kc);
app_log()<<" using e-p derivRPA"<<endl;
}
myHandler->Breakup(targetPtcl,Rs);
// app_log() << " Maximum K shell " << myHandler->MaxKshell << endl;
// app_log() << " Number of k vectors " << myHandler->Fk.size() << endl;
//Add short range part
Rcut = myHandler->get_rc()-0.1;
GridType* myGrid = new GridType;
int npts=static_cast<int>(Rcut/0.01)+1;
myGrid->set(0,Rcut,npts);
//create the numerical functor
nfunc = new FuncType;
SRA = new ShortRangePartAdapter<RealType>(myHandler);
SRA->setRmax(Rcut);
nfunc->initialize(SRA, myGrid);
J1s = new JneType (*sourcePtcl,targetPtcl);
for(int ig=0; ig<ng; ig++) {
J1s->addFunc(ig,nfunc);
}
app_log()<<" Only Short range part of E-I RPA is implemented"<<endl;
if (addOrbital) targetPsi.addOrbital(J1s,MyName);
return true;
}
/** 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();
}
