bool JAABuilder::put(xmlNodePtr cur) {
string spinOpt("no");
string typeOpt("Two-Body");
string jastfunction("pade");
OhmmsAttributeSet aAttrib;
aAttrib.add(spinOpt,"spin");
aAttrib.add(typeOpt,"type");
aAttrib.add(jastfunction,"function");
aAttrib.put(cur);
IgnoreSpin=(spinOpt=="no");
bool success=false;
//if(jastfunction == "pade") {
// app_log() << " Two-Body Jastrow Function = " << jastfunction << endl;
// PadeJastrow<RealType> *dummy = 0;
// success = createJAA(cur,dummy);
//} else
if(jastfunction == "short") {
app_log() << " Modified Jastrow function Two-Body Jastrow Function = " << jastfunction << endl;
IgnoreSpin=true;
//ModPadeFunctor<RealType> *dummy = 0;
success = createJAA<ModPadeFunctor<RealType> >(cur,jastfunction);
}else if(jastfunction == "modMcMillan")
{
app_log() << " Modified McMillan Jastrow function Two-Body Jastrow Function = " << jastfunction << endl;
IgnoreSpin=true;
success = createJAA<ModMcMillanJ2Functor<RealType> >(cur,jastfunction);
}else if(jastfunction == "McMillan")
{
app_log() << " McMillan Jastrow (LONG RANGE!) function Two-Body Jastrow Function = " << jastfunction << endl;
IgnoreSpin=true;
success = createJAA<McMillanJ2Functor<RealType> >(cur,jastfunction);
}else if(jastfunction == "Gaussian")
{
app_log() << " Gaussian function Two-Body Jastrow Function = " << jastfunction << endl;
IgnoreSpin=true;
success = createJAA<GaussianFunctor<RealType> >(cur,jastfunction);
} else if(jastfunction == "shiftedGaussian")
{
app_log() << " Gaussian function Two-Body Jastrow Function = " << jastfunction << endl;
IgnoreSpin=true;
success = createJAA<TruncatedShiftedGaussianFunctor<RealType> >(cur,jastfunction);
}
//} else if(jastfunction == "rpa") {
// app_log() << " Two-Body Jastrow Function = " << jastfunction << endl;
// RPAJastrow<RealType> *dummy = 0;
// success = createJAA(cur,dummy);
//}
return success;
}
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 JAABuilder::put(xmlNodePtr cur)
{
string spinOpt("no");
string typeOpt("Two-Body");
string jastfunction("pade");
OhmmsAttributeSet aAttrib;
aAttrib.add(spinOpt,"spin");
aAttrib.add(typeOpt,"type");
aAttrib.add(jastfunction,"function");
aAttrib.put(cur);
IgnoreSpin=(spinOpt=="no");
OrbitalBase* newJ = 0;
//if(jastfunction == "pade") {
// app_log() << " Two-Body Jastrow Function = " << jastfunction << endl;
// PadeJastrow<RealType> *dummy = 0;
// success = createJAA(cur,dummy);
//} else
if (jastfunction == "short")
{
app_log() << " Modified Jastrow function Two-Body Jastrow Function = " << jastfunction << endl;
IgnoreSpin=true;
//ModPadeFunctor<RealType> *dummy = 0;
newJ = createJAA<ModPadeFunctor<RealType> >(cur,jastfunction);
}
else if (jastfunction == "modmcmillan")
{
app_log() << " Modified McMillan Jastrow function Two-Body Jastrow Function = " << jastfunction << endl;
IgnoreSpin=true;
newJ = createJAA<ModMcMillanJ2Functor<RealType> >(cur,jastfunction);
}
else if (jastfunction == "combomcmillan")
{
app_log() << " Combo McMillan Jastrow function Two-Body Jastrow Function = " << jastfunction << endl;
IgnoreSpin=true;
newJ = createJAA<comboMcMillanJ2Functor<RealType> >(cur,jastfunction);
}
else if (jastfunction == "mcmillan")
{
app_log() << " McMillan (LONG RANGE!) Two-Body Jastrow Function = " << jastfunction << endl;
IgnoreSpin=true;
SpeciesSet& species(targetPtcl.getSpeciesSet());
TwoBodyJastrowOrbital<McMillanJ2Functor<RealType> >* a = createJAA<McMillanJ2Functor<RealType> >(cur,jastfunction);
species(species.addAttribute("J2_A"),species.addSpecies(species.speciesName[targetPtcl.GroupID[0]])) = (a->F[a->F.size()-1])->A;
species(species.addAttribute("J2_B"),species.addSpecies(species.speciesName[targetPtcl.GroupID[0]])) = (a->F[a->F.size()-1])->B;
newJ = a;
}
else if (jastfunction == "mcmillanj2g")
{
app_log() << " McMillan Two-Body Jastrow Function (Gaussian for r < 2.5) = " << jastfunction << endl;
IgnoreSpin=true;
SpeciesSet& species(targetPtcl.getSpeciesSet());
TwoBodyJastrowOrbital<McMillanJ2GFunctor<RealType> >* a = createJAA<McMillanJ2GFunctor<RealType> >(cur,jastfunction);
species(species.addAttribute("J2_A"),species.addSpecies(species.speciesName[targetPtcl.GroupID[0]])) = (a->F[a->F.size()-1])->A;
species(species.addAttribute("J2_B"),species.addSpecies(species.speciesName[targetPtcl.GroupID[0]])) = (a->F[a->F.size()-1])->B;
newJ = a;
}
else if (jastfunction == "gaussian")
{
app_log() << " Gaussian function Two-Body Jastrow Function = " << jastfunction << endl;
IgnoreSpin=true;
newJ = createJAA<GaussianFunctor<RealType> >(cur,jastfunction);
}
else if (jastfunction == "shiftedgaussian")
{
app_log() << " Gaussian function Two-Body Jastrow Function = " << jastfunction << endl;
IgnoreSpin=true;
newJ = createJAA<TruncatedShiftedGaussianFunctor<RealType> >(cur,jastfunction);
}
else if (jastfunction == "padetwo2ndorderfunctor")
{
app_log() << " PadeTwo2ndOrderFunctor Jastrow function Two-Body Jastrow Function = " << jastfunction << endl;
//IgnoreSpin=true;
newJ = createJAA<PadeTwo2ndOrderFunctor<RealType> >(cur,jastfunction);
}
//} else if(jastfunction == "rpa") {
// app_log() << " Two-Body Jastrow Function = " << jastfunction << endl;
// RPAJastrow<RealType> *dummy = 0;
// success = createJAA(cur,dummy);
//}
return (newJ != 0);
}
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;
}