void WMConstraints::addBasisGroup(xmlNodePtr cur) {
string sourceOpt("e");
string elementType("e");
OhmmsAttributeSet aAttrib;
aAttrib.add(sourceOpt,"source");
aAttrib.add(elementType,"elementType");
aAttrib.put(cur);
RealType rcut(myGrid->rmax());
map<string,BasisSetType*>::iterator it(myBasisSet.find(elementType));
if(it == myBasisSet.end()) {
BasisSetType* newBasis=new BasisSetType;
cur=cur->children;
while(cur != NULL) {
string cname((const char*)(cur->name));
if(cname == "parameter") {
//BasisType* a=new BasisType(1.0,rcut);
WMFunctor<RealType>* a = new WMFunctor<RealType>(1.0,rcut);
a->put(cur);
newBasis->push_back(a);
}
cur=cur->next;
}
//add a new BasisSet
myBasisSet[elementType]=newBasis;
}
}
bool TwoBodyJastrowBuilder::put(xmlNodePtr cur) {
string functionOpt("pade");
string transformOpt("no");
string sourceOpt("9NONE");
string spinOpt("yes");
OhmmsAttributeSet oAttrib;
oAttrib.add(functionOpt,"function");
oAttrib.add(transformOpt,"transform");
oAttrib.add(sourceOpt,"source");
oAttrib.add(spinOpt,"spin");
oAttrib.put(cur);
IgnoreSpin = (spinOpt == "no");
if(sourceOpt[0] != '9') {
map<string,ParticleSet*>::iterator pa_it(ptclPool.find(sourceOpt));
if(pa_it != ptclPool.end()) {
sourcePtcl=(*pa_it).second;
}
}
bool success=false;
OrbitalConstraintsBase* control=0;
//@todo automatically set it to yes with PBC
bool useSpline= (transformOpt == "yes");
app_log() << " TwoBodyJastrowBuilder for " << functionOpt << endl;
if(functionOpt == "pade") {
//control = new PadeConstraints(IgnoreSpin);
//Transform is ignored. Cutoff function is not too good
if(useSpline) {
control = new PadeOnGridConstraints(IgnoreSpin);
} else {
control = new PadeConstraints(IgnoreSpin);
}
} else if(functionOpt == "scaledpade") {
control = new ScaledPadeConstraints(IgnoreSpin);
} else if(functionOpt == "rpa") {
if(useSpline) {
control = new RPAPBCConstraints(IgnoreSpin);
} else {
control = new RPAConstraints(IgnoreSpin);
}
} else if(functionOpt == "WM") {
control = new WMConstraints(IgnoreSpin);
}
if(control==0) { //try generic JAABuilder and NJAABuilder
OrbitalBuilderBase* jbuilder=0;
if(useSpline) {
jbuilder = new NJAABuilder(targetPtcl,targetPsi);
} else {
jbuilder = new JAABuilder(targetPtcl,targetPsi);
}
return jbuilder->put(cur);
}
success=control->put(cur);
if(!control->put(cur)) {
delete control;
return false;
}
ComboOrbital* jcombo=new ComboOrbital(control);
control->addTwoBodyPart(targetPtcl, jcombo);
if(sourcePtcl) { // add one-body term using Zeff and e-e B
OrbitalBase* j1=control->createOneBody(targetPtcl,*sourcePtcl);
if(j1) jcombo->Psi.push_back(j1);
}
control->addOptimizables(targetPsi.VarList);
targetPsi.addOrbital(jcombo);
return success;
}
bool TwoBodyJastrowBuilder::put(xmlNodePtr cur)
{
myNode=cur;
string functionOpt("pade");
string transformOpt("no");
string sourceOpt(targetPtcl.getName());
string spinOpt("yes");
OhmmsAttributeSet oAttrib;
oAttrib.add(functionOpt,"function");
oAttrib.add(transformOpt,"transform");
oAttrib.add(sourceOpt,"source");
oAttrib.add(spinOpt,"spin");
oAttrib.put(cur);
bool IgnoreSpin = (spinOpt == "no");
bool success=false;
OrbitalConstraintsBase* control=0;
//@todo automatically set it to yes with PBC
bool useSpline= (transformOpt == "yes");
app_log() << " TwoBodyJastrowBuilder for " << functionOpt << endl;
if(functionOpt == "pade")
{
app_log() << " Using analytic Pade Jastrow Functor " <<endl;
control = new PadeConstraints(targetPtcl,targetPsi,IgnoreSpin);
}
else
if(functionOpt == "scaledpade")
{
app_log() << " Using analytic Scaled Pade Jastrow Functor " <<endl;
control = new ScaledPadeConstraints(targetPtcl,targetPsi,IgnoreSpin);
}
else
if(functionOpt == "rpa")
{
if(useSpline)
control = new RPAPBCConstraints(targetPtcl,targetPsi,IgnoreSpin);
else
control = new RPAConstraints(targetPtcl,targetPsi,IgnoreSpin);
}
else //known analytic function
{
OrbitalBuilderBase* jbuilder=0;
jbuilder = new JAABuilder(targetPtcl,targetPsi);
Children.push_back(jbuilder);
return jbuilder->put(cur);
}
success=control->put(cur);
if(!success)
{
delete control;
return false;
}
ComboOrbital* jcombo=new ComboOrbital(control);
control->addTwoBodyPart(jcombo);
if(sourceOpt != targetPtcl.getName())
{
app_log() << " Adding one-body Jastrow function dependent upon two-body " << functionOpt << endl;
map<string,ParticleSet*>::iterator pa_it(ptclPool.find(sourceOpt));
if(pa_it == ptclPool.end())
{
return false;
}
ParticleSet* sourcePtcl= sourcePtcl=(*pa_it).second;
OrbitalBase* j1=control->createOneBody(*sourcePtcl);
if(j1)
jcombo->Psi.push_back(j1);
}
control->addOptimizables(targetPsi.VarList);
targetPsi.addOrbital(jcombo);
return success;
}
