bool WaveFunctionFactory::build(xmlNodePtr cur, bool buildtree) {
if(cur == NULL) return false;
bool attach2Node=false;
if(buildtree) {
if(myNode == NULL) {
myNode = xmlCopyNode(cur,1);
} else {
attach2Node=true;
}
}
if(targetPsi==0) {//allocate targetPsi and set the name
targetPsi = new TrialWaveFunction;
targetPsi->setName(myName);
app_log() << " Creating a trial wavefunction " << myName << endl;
}
cur = cur->children;
bool success=true;
while(cur != NULL) {
string cname((const char*)(cur->name));
if (cname == OrbitalBuilderBase::detset_tag)
{
success = addFermionTerm(cur);
}
else if (cname == OrbitalBuilderBase::jastrow_tag)
{
OrbitalBuilderBase *jbuilder = new JastrowBuilder(*targetPtcl,*targetPsi,ptclPool);
success = jbuilder->put(cur);
addNode(jbuilder,cur);
}
else if(cname == "agp")
{
#if defined(QMC_COMPLEX)
app_error() << " AGPDeterminant cannot be used with QMC_COMPLEX=1" << endl;
return false;
#else
AGPDeterminantBuilder* agpbuilder = new AGPDeterminantBuilder(*targetPtcl,*targetPsi,ptclPool);
success = agpbuilder->put(cur);
addNode(agpbuilder,cur);
#endif
}
if(attach2Node) xmlAddChild(myNode,xmlCopyNode(cur,1));
cur = cur->next;
}
if(OrbitalBuilderBase::print_level>0)
{
app_log() << " List of optimizable variables " << endl;
targetPsi->VarList.print(app_log());
//set to zero so that nothing is written again
OrbitalBuilderBase::print_level=0;
}
return success;
}
bool JastrowBuilder::addOneBody(xmlNodePtr cur)
{
app_log() << " JastrowBuilder::addOneBody "<< endl;
if(sourceOpt == targetPtcl.getName())
{
app_warning() << " One-Body Jastrow Function needs a source different from " << targetPtcl.getName() << endl;
app_warning() << " Exit JastrowBuilder::addOneBody." << endl;
return false;
}
map<string,ParticleSet*>::iterator pa_it(ptclPool.find(sourceOpt));
if(pa_it == ptclPool.end()) {
app_warning() << " JastrowBuilder::addOneBody failed. " << sourceOpt << " does not exist" << endl;
return false;
}
ParticleSet* sourcePtcl= (*pa_it).second;
if(funcOpt == "any" || funcOpt == "poly")
{
OrbitalConstraintsBase* control=0;
if(funcOpt == "any")
control = new AnyConstraints(targetPtcl,targetPsi);
else
control = new PolyConstraints(targetPtcl,targetPsi,true);
control->put(cur);
OrbitalBase* j=control->createOneBody(*sourcePtcl);
if(j)
{
control->addOptimizables(targetPsi.VarList);
targetPsi.addOrbital(j);
Children.push_back(control);
return true;
}
else
{
delete control;
return false;
}
}
else
{
app_log() << "\n Using JABBuilder for one-body jatrow with analytic functions" << endl;
OrbitalBuilderBase* jb = new JABBuilder(targetPtcl,targetPsi,ptclPool);
Children.push_back(jb);
return jb->put(cur);
}
}
bool WaveFunctionFactory::build(xmlNodePtr cur, bool buildtree) {
ReportEngine PRE(ClassName,"build");
if(cur == NULL) return false;
bool attach2Node=false;
if(buildtree) {
if(myNode == NULL) {
myNode = xmlCopyNode(cur,1);
} else {
attach2Node=true;
}
}
if(targetPsi==0) //allocate targetPsi and set the name
{
targetPsi = new TrialWaveFunction(myComm);
targetPsi->setName(myName);
}
cur = cur->children;
bool success=true;
while(cur != NULL)
{
string cname((const char*)(cur->name));
if (cname == OrbitalBuilderBase::detset_tag)
{
success = addFermionTerm(cur);
}
else if (cname == OrbitalBuilderBase::jastrow_tag)
{
OrbitalBuilderBase *jbuilder = new JastrowBuilder(*targetPtcl,*targetPsi,ptclPool);
jbuilder->setReportLevel(ReportLevel);
success = jbuilder->put(cur);
addNode(jbuilder,cur);
}
#if OHMMS_DIM==3
else if(cname == "agp")
{
#if defined(QMC_COMPLEX)
sendError("AGPDeterminant cannot be used with QMC_COMPLEX=1");
return false;
#else
AGPDeterminantBuilder* agpbuilder = new AGPDeterminantBuilder(*targetPtcl,*targetPsi,ptclPool);
success = agpbuilder->put(cur);
addNode(agpbuilder,cur);
#endif
}
#endif
if(attach2Node) xmlAddChild(myNode,xmlCopyNode(cur,1));
cur = cur->next;
}
//{
// ReportEngine PREA("TrialWaveFunction","print");
// targetPsi->VarList.print(app_log());
//}
return success;
}
