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Merge pull request #395 from ye-luo/fix-heg-aos 

Fix heg aos
This commit is contained in:
Paul R. C. Kent 2017-10-03 08:53:44 -04:00 committed by GitHub
parent cfb49ec4eb e044d30401
commit 8f4e25c54d
2 changed files with 66 additions and 21 deletions
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86
src/QMCHamiltonians/PairCorrEstimator.cpp
View File

@ -57,12 +57,15 @@ PairCorrEstimator::PairCorrEstimator(ParticleSet& elns, std::string& sources)
pair_map[i*num_species+j]=npairs;
}
const DistanceTableData& dii(*elns.DistTables[0]);
pair_ids.resize(dii.getTotNadj());
for(int iat=0; iat<dii.centers(); ++iat)
if(dii.DTType == DT_AOS)
{
int ig=elns.GroupID[iat]*num_species;
for(int nn=dii.M[iat]; nn<dii.M[iat+1]; ++nn)
pair_ids[nn]=pair_map[ig+elns.GroupID[dii.J[nn]]];
pair_ids.resize(dii.getTotNadj());
for(int iat=0; iat<dii.centers(); ++iat)
{
int ig=elns.GroupID[iat]*num_species;
for(int nn=dii.M[iat]; nn<dii.M[iat+1]; ++nn)
pair_ids[nn]=pair_map[ig+elns.GroupID[dii.J[nn]]];
}
}
// source-target tables
std::vector<std::string> slist, dlist;
@ -113,33 +116,74 @@ PairCorrEstimator::Return_t PairCorrEstimator::evaluate(ParticleSet& P)
{
BufferType& collectables(P.Collectables);
const DistanceTableData& dii(*P.DistTables[0]);
for(int iat=0; iat<dii.centers(); ++iat)
if(dii.DTType == DT_SOA)
{
for(int nn=dii.M[iat]; nn<dii.M[iat+1]; ++nn)
for(int iat=1; iat<dii.centers(); ++iat)
{
RealType r=dii.r(nn);
if(r>=Dmax)
continue;
int loc=static_cast<int>(DeltaInv*r);
collectables[pair_ids[nn]*NumBins+loc+myIndex] += norm_factor(pair_ids[nn]+1,loc);
const RealType* restrict dist=dii.Distances[iat];
const int ig=P.GroupID[iat];
for(int j=0; j<iat; ++j)
{
const RealType r=dist[j];
if(r>=Dmax)
continue;
const int loc=static_cast<int>(DeltaInv*r);
const int jg=P.GroupID[j];
const int pair_id=num_species*ig+jg;
collectables[pair_id*NumBins+loc+myIndex] += norm_factor(pair_id,loc);
}
}
for(int k=0; k<other_ids.size(); ++k)
{
const DistanceTableData& d1(*P.DistTables[other_ids[k]]);
const ParticleSet::ParticleIndex_t& gid(d1.origin().GroupID);
int koff=other_offsets[k];
RealType overNI=1.0/d1.centers();
for(int iat=0; iat<d1.targets(); ++iat)
{
const RealType* restrict dist=d1.Distances[iat];
for(int j=0; j<d1.centers(); ++j)
{
const RealType r=dist[j];
if(r>=Dmax)
continue;
int toff= (gid[j]+koff)*NumBins;
int loc=static_cast<int>(DeltaInv*r);
collectables[toff+loc+myIndex] += norm_factor(0,loc)*overNI;
}
}
}
}
for(int k=0; k<other_ids.size(); ++k)
else
{
const DistanceTableData& d1(*P.DistTables[other_ids[k]]);
const ParticleSet::ParticleIndex_t& gid(d1.origin().GroupID);
int koff=other_offsets[k];
for(int iat=0; iat<d1.centers(); ++iat)
for(int iat=0; iat<dii.centers(); ++iat)
{
RealType overNI=1.0/d1.centers();
int toff= (gid[iat]+koff)*NumBins;
for(int nn=d1.M[iat]; nn<d1.M[iat+1]; ++nn)
for(int nn=dii.M[iat]; nn<dii.M[iat+1]; ++nn)
{
RealType r=dii.r(nn);
if(r>=Dmax)
continue;
int loc=static_cast<int>(DeltaInv*r);
collectables[toff+loc+myIndex] += norm_factor(0,loc)*overNI;
collectables[pair_ids[nn]*NumBins+loc+myIndex] += norm_factor(pair_ids[nn]+1,loc);
}
}
for(int k=0; k<other_ids.size(); ++k)
{
const DistanceTableData& d1(*P.DistTables[other_ids[k]]);
const ParticleSet::ParticleIndex_t& gid(d1.origin().GroupID);
int koff=other_offsets[k];
for(int iat=0; iat<d1.centers(); ++iat)
{
RealType overNI=1.0/d1.centers();
int toff= (gid[iat]+koff)*NumBins;
for(int nn=d1.M[iat]; nn<d1.M[iat+1]; ++nn)
{
RealType r=dii.r(nn);
if(r>=Dmax)
continue;
int loc=static_cast<int>(DeltaInv*r);
collectables[toff+loc+myIndex] += norm_factor(0,loc)*overNI;
}
}
}
}

1
src/QMCWaveFunctions/Jastrow/TwoBodyJastrowOrbital.h
View File

@ -80,6 +80,7 @@ public:
init(p);
FirstTime = true;
OrbitalName = "TwoBodyJastrow";
p.addTable(p,DT_AOS);
}
~TwoBodyJastrowOrbital() { }