SelfHealingOverlap Class Reference

Class that collects MSD coefficient values via the Self-Healing overlap. More...

Inheritance diagram for SelfHealingOverlap:

Collaboration diagram for SelfHealingOverlap:

Public Types
using	LatticeType = PtclOnLatticeTraits::ParticleLayout
using	RealType = QMCTraits::RealType
using	ComplexType = QMCTraits::ComplexType
using	ValueType = QMCTraits::ValueType
using	PosType = QMCTraits::PosType
Public Types inherited from OperatorEstBase
using	QMCT = QMCTraits
using	FullPrecRealType = QMCT::FullPrecRealType
using	MCPWalker = Walker< QMCTraits, PtclOnLatticeTraits >
using	Data = std::vector< QMCT::RealType >

Public Member Functions
	SelfHealingOverlap (SelfHealingOverlapInput &&inp, const TrialWaveFunction &wfn, DataLocality dl=DataLocality::crowd)
	Constructor for SelfHealingOverlapInput. More...
	SelfHealingOverlap (const SelfHealingOverlap &sh, DataLocality dl)
	Constructor used when spawing crowd clones needs to be public so std::make_unique can call it. More...
void	startBlock (int steps) override
	This allows us to allocate the necessary data for the DataLocality::queue. More...
std::unique_ptr< OperatorEstBase >	spawnCrowdClone () const override
	standard interface More...
void	accumulate (const RefVector< MCPWalker > &walkers, const RefVector< ParticleSet > &psets, const RefVector< TrialWaveFunction > &wfns, const RefVector< QMCHamiltonian > &hams, RandomBase< FullPrecRealType > &rng) override
	accumulate 1 or more walkers of SelfHealingOverlap samples More...
void	collect (const RefVector< OperatorEstBase > &operator_estimators) override
	this allows the EstimatorManagerNew to reduce without needing to know the details of SelfHealingOverlap's data. More...
void	registerOperatorEstimator (hdf_archive &file) override
	this allows the EstimatorManagerNew to reduce without needing to know the details of SelfHealingOverlap's data. More...
Public Member Functions inherited from OperatorEstBase
	OperatorEstBase (DataLocality dl)
	constructor More...
	OperatorEstBase (const OperatorEstBase &oth)
	Shallow copy constructor! This alows us to keep the default copy constructors for derived classes which is quite useful to the spawnCrowdClone design. More...
virtual	~OperatorEstBase ()=default
	virtual destructor More...
virtual void	normalize (QMCT::RealType invToWgt)
std::vector< QMCT::RealType > &	get_data ()
void	write (hdf_archive &file)
	Write to previously registered observable_helper hdf5 wrapper. More...
void	zero ()
	zero data appropriately for the DataLocality More...
QMCT::FullPrecRealType	get_walkers_weight () const
	Return the total walker weight for this block. More...
const std::string &	get_my_name () const
virtual void	registerListeners (QMCHamiltonian &ham_leader)
	Register 0-many listeners with a leading QMCHamiltonian instance i.e. More...
bool	isListenerRequired ()
DataLocality	get_data_locality () const

Public Attributes
const SelfHealingOverlapInput	input_
Vector< ValueType >	det_ratios
	More...

Private Member Functions
	SelfHealingOverlap (const SelfHealingOverlap &md)=default

Additional Inherited Members
Protected Attributes inherited from OperatorEstBase
DataLocality	data_locality_
	locality for accumulation of estimator data. More...
std::string	my_name_
	name of this object – only used for debugging and h5 output More...
QMCT::FullPrecRealType	walkers_weight_
std::vector< ObservableHelper >	h5desc_
Data	data_
bool	requires_listener_ = false

Detailed Description

Class that collects MSD coefficient values via the Self-Healing overlap.

Definition at line 27 of file SelfHealingOverlap.h.

Member Typedef Documentation

ComplexType

using ComplexType = QMCTraits::ComplexType

Definition at line 32 of file SelfHealingOverlap.h.

LatticeType

using LatticeType = PtclOnLatticeTraits::ParticleLayout

Definition at line 30 of file SelfHealingOverlap.h.

PosType

using PosType = QMCTraits::PosType

Definition at line 34 of file SelfHealingOverlap.h.

RealType

using RealType = QMCTraits::RealType

Definition at line 31 of file SelfHealingOverlap.h.

ValueType

using ValueType = QMCTraits::ValueType

Definition at line 33 of file SelfHealingOverlap.h.

Constructor & Destructor Documentation

SelfHealingOverlap() [1/3]

SelfHealingOverlap	(	SelfHealingOverlapInput &&	inp,
		const TrialWaveFunction &	wfn,
		DataLocality	dl = DataLocality::crowd
	)

Constructor for SelfHealingOverlapInput.

Definition at line 21 of file SelfHealingOverlap.cpp.

References OperatorEstBase::data_, TrialWaveFunction::findMSD(), MultiSlaterDetTableMethod::getLinearExpansionCoefs(), SelfHealingOverlap::input_, and SelfHealingOverlapInput::input_section_.

    : OperatorEstBase(dl), input_(std::move(inp_))
{
  //my_name_ = input_.get_name();

  auto& inp = this->input_.input_section_;

  auto msd_refvec = wfn.findMSD();
  if (msd_refvec.size() != 1)
    throw std::runtime_error(
        "SelfHealingOverlap requires one and only one multi slater determinant component in the trial wavefunction.");

  const MultiSlaterDetTableMethod& msd = msd_refvec[0];
  const size_t data_size = msd.getLinearExpansionCoefs().size();
  data_.resize(data_size, 0.0);
}

SelfHealingOverlap() [2/3]

SelfHealingOverlap	(	const SelfHealingOverlap &	sh,
		DataLocality	dl
	)

Constructor used when spawing crowd clones needs to be public so std::make_unique can call it.

Do not use directly unless you've really thought it through.

Definition at line 39 of file SelfHealingOverlap.cpp.

References OperatorEstBase::data_locality_.

                                                                                    : SelfHealingOverlap(sh)
{
  data_locality_ = dl;
}

SelfHealingOverlap() [3/3]

SelfHealingOverlap ( const SelfHealingOverlap &  md )

privatedefault

Member Function Documentation

accumulate()

void accumulate ( const RefVector< MCPWalker > &  walkers, const RefVector< ParticleSet > &  psets, const RefVector< TrialWaveFunction > &  wfns, const RefVector< QMCHamiltonian > &  hams, RandomBase< FullPrecRealType > &  rng  )

overridevirtual

accumulate 1 or more walkers of SelfHealingOverlap samples

Gets called every step and writes to thread local data.

Implements OperatorEstBase.

Definition at line 67 of file SelfHealingOverlap.cpp.

References MultiSlaterDetTableMethod::calcIndividualDetRatios(), OperatorEstBase::data_, SelfHealingOverlap::det_ratios, qmcplusplus::exp(), TrialWaveFunction::findMSD(), TrialWaveFunction::getOrbitals(), qmcplusplus::pset, qmcplusplus::real(), Vector< T, Alloc >::size(), qmcplusplus::walker, qmcplusplus::hdf::walkers, and OperatorEstBase::walkers_weight_.

{
  for (int iw = 0; iw < walkers.size(); ++iw)
  {
    MCPWalker& walker      = walkers[iw];
    ParticleSet& pset      = psets[iw];
    TrialWaveFunction& psi = wfns[iw];
    RealType weight        = walker.Weight;
    auto& wcs              = psi.getOrbitals();

    // separate jastrow and fermi wavefunction components
    std::vector<WaveFunctionComponent*> wcs_jastrow;
    std::vector<WaveFunctionComponent*> wcs_fermi;
    for (auto& wc : wcs)
      if (wc->isFermionic())
        wcs_fermi.push_back(wc.get());
      else
        wcs_jastrow.push_back(wc.get());

    // fermionic must have only one component, and must be multideterminant
    assert(wcs_fermi.size() == 1);
    WaveFunctionComponent& wf = *wcs_fermi[0];
    if (!wf.isMultiDet())
      throw std::runtime_error("SelfHealingOverlap estimator requires use of multideterminant wavefunction");
    auto msd_refvec = psi.findMSD();
    MultiSlaterDetTableMethod& msd = msd_refvec[0];

    // collect parameter derivatives: (dpsi/dc_i)/psi
    msd.calcIndividualDetRatios(det_ratios);

    // collect jastrow prefactor
    WaveFunctionComponent::LogValue Jval = 0.0;
    for (auto& wc : wcs_jastrow)
      Jval += wc->get_log_value();
    auto Jprefactor = std::real(std::exp(-2. * Jval));

    // accumulate weight (required by all estimators, otherwise inf results)
    walkers_weight_ += weight;

    // accumulate data
    assert(det_ratios.size() == data_.size());
    for (int ic = 0; ic < det_ratios.size(); ++ic)
      data_[ic] += weight * Jprefactor * real(det_ratios[ic]); // only real supported for now
  }
}

collect()

void collect ( const RefVector< OperatorEstBase > &  operator_estimators )

overridevirtual

this allows the EstimatorManagerNew to reduce without needing to know the details of SelfHealingOverlap's data.

can use base class default until crowd level SelfHealingOverlap estimators don't have a copy of the density grid.

Reimplemented from OperatorEstBase.

Definition at line 118 of file SelfHealingOverlap.cpp.

References OperatorEstBase::collect(), qmcplusplus::crowd, and OperatorEstBase::data_locality_.

{
  if (data_locality_ == DataLocality::crowd)
  {
    OperatorEstBase::collect(type_erased_operator_estimators);
  }
  else
  {
    throw std::runtime_error("You cannot call collect on a SelfHealingOverlap with this DataLocality");
  }
}

registerOperatorEstimator()

void registerOperatorEstimator ( hdf_archive &  file )

overridevirtual

this allows the EstimatorManagerNew to reduce without needing to know the details of SelfHealingOverlap's data.

can use base class default until crowd level SelfHealingOverlap estimators don't have a copy of the density grid. this gets us into the hdf5 file

Just parroting for now don't fully understand. , needs to be unraveled and simplified the hdf5 output is another big state big coupling design.

Reimplemented from OperatorEstBase.

Definition at line 131 of file SelfHealingOverlap.cpp.

References OperatorEstBase::data_, and OperatorEstBase::h5desc_.

{
  using namespace std::string_literals;
  ////descriptor for the data, 1-D data
  std::vector<int> ng(1);
  ng[0] = data_.size();
  h5desc_.push_back({{"sh_coeff"}});
  auto& h5o = h5desc_.back();
  h5o.set_dimensions(ng, 0); // JTK: doesn't seem right
}

spawnCrowdClone()

std::unique_ptr< OperatorEstBase > spawnCrowdClone ( ) const

overridevirtual

standard interface

Implements OperatorEstBase.

Definition at line 44 of file SelfHealingOverlap.cpp.

References OperatorEstBase::data_, OperatorEstBase::data_locality_, qmcplusplus::queue, and qmcplusplus::rank.

{
  std::size_t data_size    = data_.size();
  auto spawn_data_locality = data_locality_;

  if (data_locality_ == DataLocality::rank)
  {
    // This is just a stub until a memory saving optimization is deemed necessary
    spawn_data_locality = DataLocality::queue;
    data_size           = 0;
    throw std::runtime_error("There is no memory savings implementation for SelfHealingOverlap");
  }

  auto spawn = std::make_unique<SelfHealingOverlap>(*this, spawn_data_locality);
  spawn->get_data().resize(data_size);
  return spawn;
}

startBlock()

void startBlock ( int  steps )

overridevirtual

This allows us to allocate the necessary data for the DataLocality::queue.

Implements OperatorEstBase.

Definition at line 62 of file SelfHealingOverlap.cpp.

{}

Member Data Documentation

det_ratios

Vector<ValueType> det_ratios

Definition at line 41 of file SelfHealingOverlap.h.

Referenced by SelfHealingOverlap::accumulate().

input_

const SelfHealingOverlapInput input_

Definition at line 37 of file SelfHealingOverlap.h.

Referenced by SelfHealingOverlap::SelfHealingOverlap().

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The documentation for this class was generated from the following files:

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Estimators/SelfHealingOverlap.h
• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/Estimators/SelfHealingOverlap.cpp