mirror of https://github.com/QMCPACK/qmcpack.git
Revert 3-body to r5807. Need to debug the ordering prolems.
git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@5936 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
Jeongnim Kim
parent
c891e3be6c
commit
a366309046
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@ -35,7 +35,6 @@ bool eeI_JastrowBuilder::putkids (xmlNodePtr kids, J3type &J3)
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SpeciesSet &eSet = targetPtcl.getSpeciesSet();
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int numiSpecies = iSet.getTotalNum();
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bool success=false;
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//read in xml
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while (kids != NULL)
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{
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std::string kidsname = (char*)kids->name;
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@ -72,8 +71,6 @@ bool eeI_JastrowBuilder::putkids (xmlNodePtr kids, J3type &J3)
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}
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kids = kids->next;
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}
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//check that each ion species has up and down components
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J3.check_complete();
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targetPsi.addOrbital(&J3,"eeI");
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J3.setOptimizable(true);
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return true;
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@ -102,19 +99,18 @@ bool eeI_JastrowBuilder::put(xmlNodePtr cur)
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J3Type &J3 = *(new J3Type(*sourcePtcl, targetPtcl, true));
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putkids (kids, J3);
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}
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else if (ftype == "polynomial")
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{
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typedef eeI_JastrowOrbital<PolynomialFunctor3D> J3Type;
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J3Type &J3 = *(new J3Type(*sourcePtcl, targetPtcl, true));
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putkids (kids, J3);
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}
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else
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if (ftype == "polynomial")
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{
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typedef eeI_JastrowOrbital<PolynomialFunctor3D> J3Type;
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J3Type &J3 = *(new J3Type(*sourcePtcl, targetPtcl, true));
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putkids (kids, J3);
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}
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else
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{
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app_error() << "Unknown function \"" << ftype << "\" in"
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<< " eeI_JastrowBuilder. Aborting.\n";
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abort();
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}
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{
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app_error() << "Unknown function \"" << ftype << "\" in"
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<< " eeI_JastrowBuilder. Aborting.\n";
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abort();
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}
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// // Find the number of the source species
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// bool success=false;
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// while (kids != NULL) {
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@ -177,10 +177,13 @@ public:
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void addFunc(int iSpecies,
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int eSpecies1, int eSpecies2, FT* j)
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{
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// cerr << "iSpecies = " << iSpecies << " eSpecies1 = " << eSpecies1
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// << " eSpecies2 = " << eSpecies2 << endl;
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// cerr << "eGroups = " << eGroups << endl;
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if(eSpecies1==eSpecies2)
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{
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//if only up-up is specified, assume spin-unpolarized correlations
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if(eSpecies1==0)
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//first time, assign everything
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{
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int ijk = iSpecies * eGroups*eGroups;
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for (int eG1=0; eG1<eGroups; eG1++)
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@ -192,74 +195,33 @@ public:
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else
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{
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F(iSpecies,eSpecies1,eSpecies2) = j;
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//if (eSpecies1 < eSpecies2)
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F(iSpecies, eSpecies2, eSpecies1) = j;
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// F[ia*NumGroups+ib]=j;
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// if(ia<ib) F[ib*NumGroups+ia]=j;
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}
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// Make sure cutoff radii are the same for all functors with the same
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// iSpecies
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double rcut = 0.5 * F(iSpecies,0,0)->cutoff_radius;
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for (int i=0; i<Nion; i++)
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if (IRef->GroupID[i] == iSpecies)
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IonDataList[i].cutoff_radius = rcut;
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for (int eG1=0; eG1<eGroups; eG1++)
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for (int eG2=0; eG2<eGroups; eG2++)
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if (0.5*F(iSpecies,eG1,eG2)->cutoff_radius != rcut)
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{
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app_error() << "eeI functors for ion species " << iSpecies
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<< " have different radii. Aborting.\n";
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abort();
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}
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strstream aname;
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aname << iSpecies << "_" << eSpecies1 << "_" << eSpecies2;
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J3Unique[aname.str()]=j;
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initUnique();
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// ChiesaKEcorrection();
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FirstTime = false;
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}
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/** check that correlation information is complete
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*/
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void check_complete()
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{
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//check that correlation pointers are either all 0 or all assigned
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bool complete = true;
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int ni = F.size(0);
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int ne = F.size(1);
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int ne2 = ne*ne;
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for(int i=0; i<ni; ++i)
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{
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int nfilled = 0;
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bool partial;
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for(int e1=0; e1<ne; ++e1)
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for(int e2=0; e2<ne; ++e2)
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if(F(i,e1,e2)!=0)
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nfilled++;
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partial = nfilled>0 && nfilled<ne2;
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if(partial)
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app_log() << "J3 eeI is missing correlation for ion "<<i<<endl;
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complete = complete && !partial;
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}
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if(!complete)
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{
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APP_ABORT("eeI_JastrowOrbital::check_complete J3 eeI is missing correlation components\n see preceding messages for details");
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}
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//first set radii
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for(int i=0; i<Nion; ++i)
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{
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FT* f = F(IRef->GroupID[i],0,0);
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if(f!=0)
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IonDataList[i].cutoff_radius = .5*f->cutoff_radius;
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}
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//then check radii
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bool all_radii_match = true;
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for(int i=0; i<ni; ++i)
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{
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if(F(i,0,0)!=0)
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{
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bool radii_match = true;
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double rcut = F(i,0,0)->cutoff_radius;
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for(int e1=0; e1<ne; ++e1)
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for(int e2=0; e2<ne; ++e2)
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radii_match = radii_match && F(i,e1,e2)->cutoff_radius==rcut;
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if(!radii_match)
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app_log() << "eeI functors for ion species " << i
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<< " have different radii"<<endl;
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all_radii_match = all_radii_match && radii_match;
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}
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}
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if(!all_radii_match)
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{
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APP_ABORT("eeI_JastrowOrbital::check_radii J3 eeI are inconsistent for some ion species\n see preceding messages for details");
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}
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}
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//evaluate the distance table with els
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void resetTargetParticleSet(ParticleSet& P)
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{
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