bool JABBuilder::createJAB(xmlNodePtr cur, const string& jname)
{
string corr_tag("correlation");
vector<FN*> jastrow;
int ng = 0;
ParticleSet* sourcePtcl=0;
const xmlChar* s=xmlGetProp(cur,(const xmlChar*)"source");
if (s != NULL)
{
map<string,ParticleSet*>::iterator pa_it(ptclPool.find((const char*)s));
if (pa_it == ptclPool.end())
return false;
sourcePtcl = (*pa_it).second;
ng=sourcePtcl->getSpeciesSet().getTotalNum();
for (int i=0; i<ng; i++)
jastrow.push_back(0);
}
cur = cur->xmlChildrenNode;
while (cur != NULL)
{
string cname((const char*)(cur->name));
if (cname == dtable_tag)
{
string source_name((const char*)(xmlGetProp(cur,(const xmlChar *)"source")));
map<string,ParticleSet*>::iterator pa_it(ptclPool.find(source_name));
if (pa_it == ptclPool.end())
return false;
sourcePtcl = (*pa_it).second;
ng=sourcePtcl->getSpeciesSet().getTotalNum();
XMLReport("Number of sources " << ng)
for (int i=0; i<ng; i++)
jastrow.push_back(0);
}
else
if (cname == corr_tag)
/** create Input Analytic function
*
* \xmlonly
* <jastrow name="Jne"
* type="Two-Body|One-Body|Polarization|Three-Body-Geminal"
* function="pade|pade2|no-cusp"
* transform="no|yes" spin="no|yes"
* source="ionic system">
* <grid/>
* <correlation speciesA="sourceSpecies" speciesB="targetSpecies" type="pade|pade2|no-cusp">
* <parameter name=" ">value<parameter>
* </correlation>
* </jastrow>
* \endxmlonly
*/
bool NJABBuilder::putInFunc(xmlNodePtr cur) {
string corr_tag("correlation");
string jastfunction("pade");
int ng=1;
const xmlChar *ftype = xmlGetProp(cur, (const xmlChar *)"function");
if(ftype != NULL) jastfunction = (const char*) ftype;
const xmlChar* s=xmlGetProp(cur,(const xmlChar*)"source");
if(s != NULL) {
map<string,ParticleSet*>::iterator pa_it(ptclPool.find((const char*)s));
if(pa_it == ptclPool.end()) return false;
sourcePtcl = (*pa_it).second;
ng=sourcePtcl->getSpeciesSet().getTotalNum();
}
int ia=0, ib=0, iab=0;
cur = cur->children;
while(cur != NULL) {
string cname((const char*)(cur->name));
if(cname == "grid") {
gridPtr=cur; //save the pointer
} else if(cname == dtable_tag) {
string source_name((const char*)(xmlGetProp(cur,(const xmlChar *)"source")));
map<string,ParticleSet*>::iterator pa_it(ptclPool.find(source_name));
if(pa_it == ptclPool.end()) return false;
sourcePtcl=(*pa_it).second;
ng = sourcePtcl->getSpeciesSet().getTotalNum();
XMLReport("Number of sources " << ng)
InFunc.resize(ng,0);
} else if(cname ==corr_tag) {
if(sourcePtcl==0) return false;
string jfunctype(jastfunction);
string spA((const char*)(xmlGetProp(cur,(const xmlChar *)"speciesA")));
ftype = xmlGetProp(cur, (const xmlChar *)"type");
if(ftype) {
jfunctype=(const char*)ftype;
}
ia = sourcePtcl->getSpeciesSet().findSpecies(spA);
if(!(InFunc[ia])) {
InFuncType *j1=createInFunc(jfunctype);
InFunc[ia]= j1;
app_log() <<" Added Jastrow Correlation ("<<jfunctype
<< ") between " <<spA<<" and "<<targetPtcl.getName() << endl;
}
InFunc[ia]->put(cur);
InFunc[ia]->addOptimizables(targetPsi.VarList);
}
cur = cur->next;
} // while cur
return true;
}
bool PadeBuilder::put(xmlNodePtr cur)
{
const xmlChar* spin=xmlGetProp(cur,(const xmlChar*)"spin");
if(spin != NULL)
{
string a((const char*)spin);
if(a == "yes")
IgnoreSpin=false;
}
string functionOpt("pade");
const xmlChar *ftype = xmlGetProp(cur, (const xmlChar *)"function");
if(ftype != NULL)
functionOpt = (const char*) ftype;
const xmlChar* s = xmlGetProp(cur, (const xmlChar *)"source");
if(s != NULL)
{
map<string,ParticleSet*>::iterator pa_it(ptclPool.find((const char*)s));
if(pa_it != ptclPool.end())
{
sourcePtcl=(*pa_it).second;
}
}
bool success=false;
OrbitalConstraintsBase* control=0;
if(functionOpt == "pade")
{
app_log() << " Pade Jastrow Functions = " << functionOpt << endl;
control = new PadeConstraints(IgnoreSpin);
}
else
if(functionOpt == "scaledpade")
{
app_log() << " Scaled Pade Jastrow Functions = " << functionOpt << endl;
control = new ScaledPadeConstraints(IgnoreSpin);
}
if(control==0)
return false;
if(!control->put(cur))
{
delete control;
return false;
}
ComboOrbital* jcombo=new ComboOrbital(control);
OrbitalBase* j2=control->createTwoBody(targetPtcl);
jcombo->Psi.push_back(j2);
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);
}
targetPsi.addOrbital(jcombo);
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 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;
}
bool PadeJastrowBuilder::put(xmlNodePtr cur)
{
ReportEngine PRE(ClassName,"put()");
string sourceOpt=targetPtcl.getName();
string jname="PadeJastrow";
string spin="no";
string id_b="jee_b";
RealType pade_b=1.0;
OhmmsAttributeSet pattrib;
pattrib.add(jname,"name");
pattrib.add(spin,"spin");
pattrib.add(sourceOpt,"source");
pattrib.put(cur);
cur=cur->children;
while(cur != NULL)
{
{//just to hide this
string pname="0";
OhmmsAttributeSet aa;
aa.add(pname,"name");
aa.add(id_b,"id");
aa.put(cur);
if(pname[0]=='B') putContent(pade_b,cur);
}
xmlNodePtr cur1=cur->children;
while(cur1!= NULL)
{
string pname="0";
OhmmsAttributeSet aa;
aa.add(pname,"name");
aa.add(id_b,"id");
aa.put(cur1);
if(pname[0]=='B') putContent(pade_b,cur1);
cur1=cur1->next;
}
cur=cur->next;
}
app_log() << "PadeJastrowBuilder " << id_b << " = " << pade_b << endl;
typedef PadeFunctor<RealType> FuncType;
typedef TwoBodyJastrowOrbital<FuncType> JeeType;
JeeType *J2 = new JeeType(targetPtcl);
SpeciesSet& species(targetPtcl.getSpeciesSet());
RealType q=species(0,species.addAttribute("charge"));
if(spin == "no")
{
RealType cusp=-0.5*q*q;
FuncType *func=new FuncType(cusp,pade_b);
func->setIDs("jee_cusp",id_b);//set the ID's
J2->addFunc("pade_uu",0,0,func);
//DerivFuncType *dfunc=new DerivFuncType(cusp,B);
//dJ2->addFunc("pade_uu",0,0,dfunc);
//dFuncList.push_back(dfunc);
app_log() << " Adding Spin-independent Pade Two-Body Jastrow Cusp " << cusp<< "\n";
}
else
{
//build uu functor
RealType cusp_uu=-0.25*q*q;
FuncType *funcUU=new FuncType(cusp_uu,pade_b);
funcUU->setIDs("pade_uu",id_b);//set the ID's
//build ud functor
RealType cusp_ud=-0.5*q*q;
FuncType *funcUD=new FuncType(cusp_ud,pade_b);
funcUD->setIDs("pade_ud",id_b);//set the ID's
J2->addFunc("pade_uu",0,0,funcUU);
//DerivFuncType *dfuncUU=new DerivFuncType(cusp_uu,B);
//DerivFuncType *dfuncUD=new DerivFuncType(cusp_ud,B);
//dJ2->addFunc("pade_uu",0,0,dfuncUU);
//dJ2->addFunc("pade_ud",0,1,dfuncUD);
app_log() << " Adding Spin-dependent Pade Two-Body Jastrow " << "\n";
app_log() << " parallel spin " << cusp_uu << "\n";
app_log() << " antiparallel spin " << cusp_ud << "\n";
}
targetPsi.addOrbital(J2,"J2_pade");
if(sourceOpt != targetPtcl.getName())
{
map<string,ParticleSet*>::iterator pa_it(ptclPool.find(sourceOpt));
if(pa_it == ptclPool.end())
{
PRE.warning("PadeJastrowBuilder::put failed. "+sourceOpt+" does not exist.");
return true;
}
ParticleSet& sourcePtcl= (*(*pa_it).second);
app_log() << " PadeBuilder::Adding Pade One-Body Jastrow with effective ionic charges." << endl;
typedef OneBodyJastrowOrbital<FuncType> JneType;
JneType* J1 = new JneType(sourcePtcl,targetPtcl);
//typedef OneBodyJastrowOrbital<DerivFuncType> DerivJneType;
//DerivJneType* dJ1=new DerivJneType(sourcePtcl,targetPtcl);
SpeciesSet& Species(sourcePtcl.getSpeciesSet());
int ng=Species.getTotalNum();
int icharge = Species.addAttribute("charge");
for(int ig=0; ig<ng; ++ig)
{
RealType zeff=Species(icharge,ig);
ostringstream j1id;
j1id<<"pade_"<<Species.speciesName[ig];
RealType sc=std::pow(2*zeff,0.25);
FuncType *func=new FuncType(-zeff,pade_b,sc);
func->setIDs(j1id.str(),id_b);
J1->addFunc(ig,func);
//DerivFuncType *dfunc=new DerivFuncType(-zeff,B,sc);
//dJ1->addFunc(ig,dfunc);
//dFuncList.push_back(dfunc);
app_log() << " " << Species.speciesName[ig] << " Zeff = " << zeff << " B= " << pade_b*sc << endl;
}
targetPsi.addOrbital(J1,"J1_pade");
}
return true;
}
bool JastrowBuilder::addTwoBody(xmlNodePtr cur)
{
app_log() << " JastrowBuilder::addTwoBody "<< endl;
bool success=false;
bool useSpline = (targetPtcl.Lattice.BoxBConds[0] && transformOpt == "yes");
bool ignoreSpin = (spinOpt == "no");
OrbitalConstraintsBase* control=0;
if(funcOpt == "any")
{
app_log() << " Using generic Jastrow Function Builder " <<endl;
control=new AnyConstraints(targetPtcl,targetPsi);
}
else if(funcOpt == "pade")
{
app_log() << " Using analytic Pade Jastrow Functor " <<endl;
control = new PadeConstraints(targetPtcl,targetPsi,ignoreSpin);
}
else if(funcOpt == "rpa")
{
if(targetPtcl.Lattice.SuperCellEnum == SUPERCELL_OPEN)
{
app_warning() << " RPA is requested for an open system. Please choose other functors." << endl;
return false;
}
else
control = new RPAPBCConstraints(targetPtcl,targetPsi,ignoreSpin);
}
else if(funcOpt == "poly")
{
app_log() << " Using analytic Polynomial expansion Jastrow Functor " <<endl;
control = new PolyConstraints(targetPtcl,targetPsi,ignoreSpin);
}
else if(funcOpt == "scaledpade")
{
app_log() << " Using analytic Scaled Pade Jastrow Functor " <<endl;
control = new ScaledPadeConstraints(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) {
app_error() << " Failed to buld " << nameOpt << " Jastrow function " << endl;
delete control;
return false;
}
OrbitalBase* j2=control->createTwoBody();
if(j2== 0) {
app_error() << " JastrowBuilder::addTwoBody failed to create a two body Jastrow" << endl;
delete control;
}
enum {MULTIPLE=0, LONGRANGE, ONEBODY, TWOBODY, THREEBODY, FOURBODY};
if(control->JComponent[MULTIPLE])
{
//create a combo orbital
ComboOrbital* jcombo=new ComboOrbital(control);
jcombo->Psi.push_back(j2);
if(control->JComponent[ONEBODY] && sourceOpt != targetPtcl.getName())
{
app_log() << " Adding one-body Jastrow function dependent upon two-body " << funcOpt << endl;
map<string,ParticleSet*>::iterator pa_it(ptclPool.find(sourceOpt));
if(pa_it != ptclPool.end())
{
OrbitalBase* j1=control->createOneBody(*((*pa_it).second));
if(j1) jcombo->Psi.push_back(j1);
}
}
if(control->JComponent[LONGRANGE])
{
app_log() << " Adding long-range component of " << funcOpt << " Jastrow function "<< endl;
control->addExtra2ComboOrbital(jcombo);
}
targetPsi.addOrbital(jcombo);
}
else
{
targetPsi.addOrbital(j2);
}
control->addOptimizables(targetPsi.VarList);
Children.push_back(control);
return success;
}
