mirror of https://github.com/QMCPACK/qmcpack.git
Use addFunctor instead of insert.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@2569 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
Jeongnim Kim
parent
684d138c51
commit
bf4bde729f
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@ -19,6 +19,7 @@
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#include "QMCWaveFunctions/Jastrow/JAABuilder.h"
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#include "QMCWaveFunctions/Jastrow/ModPadeFunctor.h"
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#include "QMCWaveFunctions/Jastrow/TwoBodyJastrowOrbital.h"
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#include "OhmmsData/AttributeSet.h"
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namespace qmcplusplus {
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@ -35,110 +36,65 @@ namespace qmcplusplus {
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*spin-dependent Jastrow function,e.g., for electrons, two functions
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*are created for uu(dd) and ud(du).
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*/
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template<class FN>
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bool JAABuilder::createJAA(xmlNodePtr cur, FN* dummy) {
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template<class FN> bool JAABuilder::createJAA(xmlNodePtr cur, FN* dummy) {
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string corr_tag("correlation");
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int ng = targetPtcl.groups();
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//temporary storage for counting only
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map<string,FN*> j2Unique;
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vector<FN*> jastrow(ng*ng);
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for(int i=0; i<ng*ng; i++) jastrow[i]=0;
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int ia=0, ib=0, iab=0;
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int cur_var = targetPsi.VarList.size();
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xmlNodePtr gridPtr=NULL;
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cur = cur->children;
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const SpeciesSet& species(targetPtcl.getSpeciesSet());
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typedef TwoBodyJastrowOrbital<FN> JeeType;
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JeeType *J2 = new JeeType(targetPtcl);
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int pairs=0;
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while(cur != NULL) {
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string cname((const char*)(cur->name));
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if(cname == corr_tag) {
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string spA((const char*)(xmlGetProp(cur,(const xmlChar *)"speciesA")));
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string spB((const char*)(xmlGetProp(cur,(const xmlChar *)"speciesB")));
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const xmlChar* refptr=xmlGetProp(cur,(const xmlChar *)"ref");
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const xmlChar* idptr=xmlGetProp(cur,(const xmlChar *)"id");
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if(!IgnoreSpin) { //get the species
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ia = targetPtcl.getSpeciesSet().findSpecies(spA);
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ib = targetPtcl.getSpeciesSet().findSpecies(spB);
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iab = ia*ng+ib;
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if(cname == corr_tag)
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{
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string spA("u");
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string spB("u");
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OhmmsAttributeSet rAttrib;
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rAttrib.add(spA, "speciesA"); rAttrib.add(spA, "species1");
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rAttrib.add(spB, "speciesB"); rAttrib.add(spA, "species2");
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rAttrib.put(cur);
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if(spA==targetPsi.getName()) //could have used the particle name
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{
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spA=species.speciesName[0];
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spB=species.speciesName[0];
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}
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if(!(jastrow[iab])) {
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//create the new Jastrow function
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//FN *j2= new FN(ia==ib);
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FN *j2= new FN;
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if(targetPtcl.Lattice.BoxBConds[0])
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j2->setDensity(targetPtcl.getTotalNum()/targetPtcl.Lattice.Volume);
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if(idptr == NULL) {
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ostringstream idassigned; idassigned << "j2"<<iab;
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j2Unique[idassigned.str()] = j2;
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} else {
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j2Unique[(const char*)idptr]=j2;
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}
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//initialize
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j2->put(cur);
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j2->addOptimizables(targetPsi.VarList);
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//j2->put(cur,targetPsi.VarList);
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jastrow[iab]= j2;
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if(ia != ib) {//up-down-type pair, treat down-up the same way
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jastrow[ib*ng+ia] = j2;
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} else {
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for(int iaa=0; iaa<ng; iaa++) if(iaa != ia && jastrow[iaa*ng+iaa]==0) jastrow[iaa*ng+iaa] = j2;
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}
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XMLReport("Added Jastrow Correlation between "<<spA<<" and "<<spB)
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} else {
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ERRORMSG("Using an existing Jastrow Correlation "<<spA<<" and "<<spB)
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int ia = species.findSpecies(spA);
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int ib = species.findSpecies(spB);
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if(ia==species.size() || ia == species.size())
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{
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APP_ABORT("JAABuilder::createJAA is trying to use invalid species");
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}
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string pairID=spA+spB;
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FN *j= new FN;
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j->put(cur);
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j->addOptimizables(targetPsi.VarList);
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J2->addFunc(pairID,ia,ib,j);
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++pairs;
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}
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cur = cur->next;
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} // while cur
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DistanceTableData* d_table = DistanceTable::add(targetPtcl);
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/*
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if(IgnoreSpin) {
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TwoBodyJastrow<FN,true>* J2 = new TwoBodyJastrow<FN,true>(targetPtcl,d_table);
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J2->F=(*jastrow[0]);
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J2->setOptimizable(true);
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targetPsi.add(J2);
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} else {
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TwoBodyJastrow<FN,false>* J2 = new TwoBodyJastrow<FN,false>(targetPtcl,d_table);
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int ij = 0;
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for(int i=0; i<ng; i++) {
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for(int j=0; j<ng; j++, ij++) {
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J2->F.push_back(jastrow[ij]);
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}
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if(pairs)
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{
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//set this jastrow function to be not optimizable
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if(targetPsi.VarList.size() == cur_var) {
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J2->setOptimizable(false);
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}
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J2->setOptimizable(true);
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targetPsi.add(J2);
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targetPsi.addOrbital(J2);
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return true;
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}
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*/
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typedef TwoBodyJastrowOrbital<FN> JeeType;
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JeeType *J2 = new JeeType(targetPtcl,d_table);
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J2->insert(j2Unique);
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if(IgnoreSpin) {
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LOGMSG(" Spin-indepdenent two-body jastrow ")
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for(int i=0; i<ng; i++) {
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for(int j=0; j<ng; j++) {
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J2->addFunc(jastrow[0]);
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}
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}
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} else {
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LOGMSG(" Spin-depdenent two-body jastrow. Unique functors = "<< j2Unique.size())
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int ij = 0;
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for(int i=0; i<ng; i++) {
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for(int j=0; j<ng; j++, ij++) {
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J2->addFunc(jastrow[ij]);
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}
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}
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else
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{//clean up and delete the twobody orbitals
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delete J2;
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return false;
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}
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//set this jastrow function to be not optimizable
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if(targetPsi.VarList.size() == cur_var) {
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J2->setOptimizable(false);
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}
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targetPsi.addOrbital(J2);
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XMLReport("Added a Two-Body Jastrow Function")
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return true;
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}
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bool JAABuilder::put(xmlNodePtr cur) {
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