to get/put observables

Functions
int	addObservables (ParticleSet &P)
	add each term to the PropertyList for averages More...
void	registerObservables (std::vector< ObservableHelper > &h5desc, hdf_archive &file) const
	register obsevables so that their averages can be dumped to hdf5 More...
void	registerCollectables (std::vector< ObservableHelper > &h5desc, hdf_archive &file) const
	register collectables so that their averages can be dumped to hdf5 More...
static void	mw_registerKineticListener (QMCHamiltonian &ham_leader, ListenerVector< RealType > listener)
	Listener Registration This must be called on a QMCHamiltonian that has acquired multiwalker resources. More...
static void	mw_registerLocalEnergyListener (QMCHamiltonian &ham_leader, ListenerVector< RealType > listener)
static void	mw_registerLocalPotentialListener (QMCHamiltonian &ham_leader, ListenerVector< RealType > listener)
static void	mw_registerLocalIonPotentialListener (QMCHamiltonian &ham_leader, ListenerVector< RealType > listener)
void	informOperatorsOfListener ()
	Some Hamiltonian components need to be informed that they are in a per particle reporting situation so additional state can be added either to them or the objects they are strongly coupled with. More...
int	startIndex () const
	retrun the starting index More...
int	sizeOfObservables () const
	return the size of observables More...
int	sizeOfCollectables () const
	return the size of collectables More...
RealType	getObservable (int i) const
	return the value of the i-th observable More...
int	getObservable (std::string Oname) const
	return the value of the observable with a set name if it exists More...
std::string	getObservableName (int i) const
	return the name of the i-th observable More...
template<class IT , typename = std::enable_if_t<std::is_same<std::add_pointer<FullPrecRealType>::type, IT>::value>>
void	saveProperty (IT first)
	save the values of Hamiltonian elements to the Properties More...

Detailed Description

Function Documentation

addObservables()

int addObservables

(

ParticleSet &

P

)

add each term to the PropertyList for averages

add a number of properties to the ParticleSet

Parameters

plist	a set of properties to which this Hamiltonian add the observables add each term to P.PropertyList and P.mcObservables
P	particle set to which observables are added

Returns

the number of observables

Parameters

P	ParticleSet to which multiple columns to be added

QMCHamiltonian can add any number of properties to a ParticleSet. Hindex contains the index map to the ParticleSet::PropertyList. This enables assigning the properties evaluated by each OperatorBase object to the correct property column.

Definition at line 223 of file QMCHamiltonian.cpp.

References RecordNamedProperty< T >::add(), qmcplusplus::app_log(), QMCHamiltonian::auxH, PooledData< T >::clear(), ParticleSet::Collectables, QMCHamiltonian::H, QMCHamiltonian::myIndex, QMCHamiltonian::numCollectables, QMCHamiltonian::Observables, ParticleSet::PropertyList, PooledData< T >::rewind(), and PooledData< T >::size().

Referenced by QMCHamiltonian::resetObservables(), and qmcplusplus::TEST_CASE().

{
  //first add properties to Observables
  Observables.clear();
  //ParticleSet::mcObservables (large data, e.g. density) are accumulated while evaluations
  P.Collectables.clear();
  P.Collectables.rewind();
  for (int i = 0; i < H.size(); ++i)
    H[i]->addObservables(Observables, P.Collectables);
  for (int i = 0; i < auxH.size(); ++i)
    auxH[i]->addObservables(Observables, P.Collectables);
  myIndex = P.PropertyList.add(Observables.Names[0]);
  for (int i = 1; i < Observables.size(); ++i)
    P.PropertyList.add(Observables.Names[i]);
  numCollectables = P.Collectables.size();
  app_log() << "\n  QMCHamiltonian::add2WalkerProperty added"
            << "\n    " << Observables.size() << " to P::PropertyList "
            << "\n    " << P.Collectables.size() << " to P::Collectables "
            << "\n    starting Index of the observables in P::PropertyList = " << myIndex << std::endl;
  return Observables.size();
}

getObservable() [1/2]

RealType getObservable ( int  i ) const

inline

return the value of the i-th observable

Definition at line 172 of file QMCHamiltonian.h.

References QMCHamiltonian::Observables.

Referenced by QMCMain::executeCMCSection(), WaveFunctionTester::printEloc(), ForwardWalking::putSpecial(), WaveFunctionTester::runDerivCloneTest(), WaveFunctionTester::runDerivNLPPTest(), WaveFunctionTester::runDerivTest(), WaveFunctionTester::runGradSourceTest(), WaveFunctionTester::runRatioTest(), WaveFunctionTester::runRatioTest2(), and qmcplusplus::TEST_CASE().

{ return Observables.Values[i]; }

getObservable() [2/2]

int getObservable ( std::string  Oname ) const

inline

return the value of the observable with a set name if it exists

Definition at line 174 of file QMCHamiltonian.h.

References QMCHamiltonian::Observables.

  {
    int rtval(-1);
    for (int io = 0; io < Observables.size(); io++)
    {
      if (Observables.Names[io] == Oname)
        return io;
    }
    return rtval;
  }

getObservableName()

std::string getObservableName ( int  i ) const

inline

return the name of the i-th observable

Definition at line 185 of file QMCHamiltonian.h.

References QMCHamiltonian::Observables.

Referenced by LocalEnergyEstimator::add2Record(), RMCLocalEnergyEstimator::add2Record(), CSEnergyEstimator::CSEnergyEstimator(), QMCMain::executeCMCSection(), WaveFunctionTester::printEloc(), ForwardWalking::putSpecial(), WaveFunctionTester::runDerivCloneTest(), WaveFunctionTester::runDerivNLPPTest(), WaveFunctionTester::runDerivTest(), WaveFunctionTester::runGradSourceTest(), WaveFunctionTester::runRatioTest(), WaveFunctionTester::runRatioTest2(), and qmcplusplus::TEST_CASE().

{ return Observables.Names[i]; }

informOperatorsOfListener()

void informOperatorsOfListener

(

)

Some Hamiltonian components need to be informed that they are in a per particle reporting situation so additional state can be added either to them or the objects they are strongly coupled with.

This includes evalation of hamiltonian components constants on a per particle basis and informing a components attached particle set that it needs to store per particle values for StructFact. This is a reason that the coupling between Hamiltonian components and particle sets can strong and must be correct.

This is not desirable and hopefully this state transformation message can be removed.

Definition at line 303 of file QMCHamiltonian.cpp.

References QMCHamiltonian::H.

Referenced by QMCDriverNew::initializeQMC(), and qmcplusplus::TEST_CASE().

{
  for (int i = 0; i < H.size(); ++i)
    H[i]->informOfPerParticleListener();
}

mw_registerKineticListener()

void mw_registerKineticListener ( QMCHamiltonian &  ham_leader, ListenerVector< RealType >  listener  )

static

Listener Registration This must be called on a QMCHamiltonian that has acquired multiwalker resources.

Definition at line 277 of file QMCHamiltonian.cpp.

References QMCHamiltonian::mw_res_handle_.

Referenced by qmcplusplus::TEST_CASE().

{
  // This creates a state replication burder of unknown scope when operators are cloned.
  ham_leader.mw_res_handle_.getResource().kinetic_listeners_.push_back(listener);
}

mw_registerLocalEnergyListener()

void mw_registerLocalEnergyListener ( QMCHamiltonian &  ham_leader, ListenerVector< RealType >  listener  )

static

Definition at line 283 of file QMCHamiltonian.cpp.

References QMCHamiltonian::mw_res_handle_.

Referenced by PerParticleHamiltonianLogger::registerListeners(), and qmcplusplus::TEST_CASE().

{
  // This creates a state replication burder of unknown scope when operators are cloned.
  // A local energy listener listens to both the kinetic operator and all involved in the potential.
  ham_leader.mw_res_handle_.getResource().kinetic_listeners_.push_back(listener);
  ham_leader.mw_res_handle_.getResource().potential_listeners_.push_back(listener);
}

mw_registerLocalIonPotentialListener()

void mw_registerLocalIonPotentialListener ( QMCHamiltonian &  ham_leader, ListenerVector< RealType >  listener  )

static

Definition at line 297 of file QMCHamiltonian.cpp.

References QMCHamiltonian::mw_res_handle_.

Referenced by qmcplusplus::TEST_CASE().

{
  // This creates a state replication burder of unknown scope when operators are cloned.
  ham_leader.mw_res_handle_.getResource().ion_potential_listeners_.push_back(listener);
}

mw_registerLocalPotentialListener()

void mw_registerLocalPotentialListener ( QMCHamiltonian &  ham_leader, ListenerVector< RealType >  listener  )

static

Definition at line 291 of file QMCHamiltonian.cpp.

References QMCHamiltonian::mw_res_handle_.

Referenced by qmcplusplus::TEST_CASE().

{
  // This creates a state replication burder of unknown scope when operators are cloned.
  ham_leader.mw_res_handle_.getResource().potential_listeners_.push_back(listener);
}

registerCollectables()

void registerCollectables	(	std::vector< ObservableHelper > &	h5desc,
		hdf_archive &	file
	)		const

register collectables so that their averages can be dumped to hdf5

Parameters

h5desc	has observable_helper for each h5 group
gid	h5 group id to which the observable groups are added.

Add observable_helper information for the data stored in ParticleSet::mcObservables.

Definition at line 270 of file QMCHamiltonian.cpp.

References QMCHamiltonian::auxH.

Referenced by CollectablesEstimator::registerObservables().

{
  //The physical operators cannot add to collectables
  for (int i = 0; i < auxH.size(); ++i)
    auxH[i]->registerCollectables(h5desc, file);
}

registerObservables()

void registerObservables	(	std::vector< ObservableHelper > &	h5desc,
		hdf_archive &	file
	)		const

register obsevables so that their averages can be dumped to hdf5

Parameters

h5desc	has observable_helper for each h5 group
gid	h5 group id to which the observable groups are added.

Definition at line 262 of file QMCHamiltonian.cpp.

References QMCHamiltonian::auxH, and QMCHamiltonian::H.

Referenced by LocalEnergyEstimator::registerObservables().

{
  for (int i = 0; i < H.size(); ++i)
    H[i]->registerObservables(h5desc, file);
  for (int i = 0; i < auxH.size(); ++i)
    auxH[i]->registerObservables(h5desc, file);
}

saveProperty()

void saveProperty ( IT  first )

inline

save the values of Hamiltonian elements to the Properties

This creates a hard dependence on Walker using WalkerProperties to index its Properties. It also assumes no one else is sticking things into Walker's Properties and that It can access into it as if it were a raw FullPrecRealType array.

Definition at line 195 of file QMCHamiltonian.h.

References copy(), QMCHamiltonian::KineticEnergy, QMCHamiltonian::LocalEnergy, QMCHamiltonian::myIndex, and QMCHamiltonian::Observables.

Referenced by SOVMCUpdateAll::advanceWalker(), DMCUpdateAllWithRejection::advanceWalker(), SODMCUpdatePbyPWithRejectionFast::advanceWalker(), VMCUpdateAll::advanceWalker(), VMCUpdatePbyP::advanceWalker(), DMCUpdatePbyPWithRejectionFast::advanceWalker(), SOVMCUpdatePbyP::advanceWalker(), DMCUpdatePbyPL2::advanceWalker(), DMCUpdateAllWithKill::advanceWalker(), VMCBatched::advanceWalkers(), RMCUpdatePbyPWithDrift::advanceWalkersRMC(), RMCUpdateAllWithDrift::advanceWalkersRMC(), RMCUpdatePbyPWithDrift::advanceWalkersVMC(), RMCUpdateAllWithDrift::advanceWalkersVMC(), QMCDriverNew::initialLogEvaluation(), RMCUpdateAllWithDrift::initWalkers(), QMCUpdateBase::initWalkers(), QMCUpdateBase::initWalkersForPbyP(), WaveFunctionTester::runRatioTest(), WaveFunctionTester::runRatioTest2(), and qmcplusplus::TEST_CASE().

  {
    first[WP::LOCALPOTENTIAL] = LocalEnergy - KineticEnergy;
    copy(Observables.begin(), Observables.end(), first + myIndex);
  }

sizeOfCollectables()

int sizeOfCollectables ( ) const

inline

return the size of collectables

Definition at line 170 of file QMCHamiltonian.h.

References QMCHamiltonian::numCollectables.

Referenced by CollectablesEstimator::CollectablesEstimator(), and EstimatorManagerBase::put().

{ return numCollectables; }

sizeOfObservables()

int sizeOfObservables ( ) const

inline

return the size of observables

Definition at line 168 of file QMCHamiltonian.h.

References QMCHamiltonian::Observables.

Referenced by CSEnergyEstimator::CSEnergyEstimator(), EstimatorManagerNew::EstimatorManagerNew(), QMCMain::executeCMCSection(), LocalEnergyEstimator::LocalEnergyEstimator(), WaveFunctionTester::printEloc(), EstimatorManagerNew::put(), EstimatorManagerBase::put(), ForwardWalking::putSpecial(), RMCLocalEnergyEstimator::resizeBasedOnHamiltonian(), WaveFunctionTester::runDerivCloneTest(), WaveFunctionTester::runDerivNLPPTest(), WaveFunctionTester::runDerivTest(), WaveFunctionTester::runGradSourceTest(), WaveFunctionTester::runRatioTest(), WaveFunctionTester::runRatioTest2(), and qmcplusplus::TEST_CASE().

{ return Observables.size(); }

startIndex()

int startIndex ( ) const

inline

retrun the starting index

Definition at line 166 of file QMCHamiltonian.h.

References QMCHamiltonian::myIndex.

Referenced by CSEnergyEstimator::CSEnergyEstimator(), LocalEnergyEstimator::LocalEnergyEstimator(), ForwardWalking::putSpecial(), and RMCLocalEnergyEstimator::resizeBasedOnHamiltonian().

{ return myIndex; }