void MomentumEstimator::addObservables(PropertySetType& plist, BufferType& collectables)
{
if (hdf5_out)
{
myIndex=collectables.size();
collectables.add(nofK.begin(),nofK.end());
collectables.add(compQ.begin(),compQ.end());
}
else
{
myIndex=plist.size();
for (int i=0; i<nofK.size(); i++)
{
std::stringstream sstr;
sstr << "nofk_" <<i;
int id=plist.add(sstr.str());
}
for (int i=0; i<Q.size(); i++)
{
std::stringstream sstr;
sstr << "Q_" <<i;
int id=plist.add(sstr.str());
}
}
}
LocalECPotential::Return_t
LocalECPotential::registerData(ParticleSet& P, BufferType& buffer)
{
PPart.resize(P.getTotalNum());
NewValue=Value=evaluateForPbyP(P);
buffer.add(PPart.begin(),PPart.end());
buffer.add(Value);
return Value;
}
CoulombPBCAB::Return_t
CoulombPBCAB::registerData(ParticleSet& P, BufferType& buffer)
{
P.SK->DoUpdate=true;
SRpart.resize(NptclB);
LRpart.resize(NptclB);
Value=evaluateForPyP(P);
buffer.add(SRpart.begin(),SRpart.end());
buffer.add(LRpart.begin(),LRpart.end());
buffer.add(Value);
return Value;
}
CoulombPBCAATemp::Return_t
CoulombPBCAATemp::registerData(ParticleSet& P, BufferType& buffer)
{
if(is_active)
{
P.SK->DoUpdate=true;
SR2.resize(NumCenters,NumCenters);
dSR.resize(NumCenters);
del_eikr.resize(P.SK->KLists.numk);
Value=evaluateForPbyP(P);
buffer.add(SR2.begin(),SR2.end());
buffer.add(Value);
}
return Value;
}
void EnergyDensityEstimator::addObservables(PropertySetType& plist, BufferType& collectables)
{
myIndex=collectables.size();
//allocate space for energy density outside of any spacegrid
outside_buffer_offset=collectables.size();
int nvalues=(int)nEDValues;
vector<RealType> tmp(nvalues);
collectables.add(tmp.begin(),tmp.end());
//allocate space for spacegrids
for(int i=0; i<spacegrids.size(); i++)
{
spacegrids[i]->allocate_buffer_space(collectables);
}
}
/** add the local energy, variance and all the Hamiltonian components to the scalar record container
*@param record storage of scalar records (name,value)
*/
void
MultipleEnergyEstimator::add2Record(RecordNamedProperty<RealType>& record, BufferType& msg) {
if(ediff_name.size()) {
FirstColumnIndex = record.add(ediff_name[0].c_str());
for(int i=1; i<ediff_name.size(); i++) record.add(ediff_name[i].c_str());
for(int i=0; i<esum_name.size(); i++) record.add(esum_name(i).c_str());
} else {
FirstColumnIndex = record.add(esum_name(0).c_str());
for(int i=1; i<esum_name.size(); i++) record.add(esum_name(i).c_str());
}
//for(int i=0; i<elocal_name.size(); i++) record.add(elocal_name(i).c_str());
msg.add(esum.begin(),esum.end());
//FirstColumnIndex = record.add(esum_name(0).c_str());
//for(int i=1; i<esum_name.size(); i++) record.add(esum_name(i).c_str());
//for(int i=0; i<ediff_name.size(); i++) record.add(ediff_name[i].c_str());
//for(int i=0; i<elocal_name.size(); i++) record.add(elocal_name(i).c_str());
}
void SpinDensity::addObservables(PropertySetType& plist,BufferType& collectables)
{
myIndex=collectables.current();
vector<RealType> tmp(nspecies*npoints);
collectables.add(tmp.begin(),tmp.end());
}