WaveFunctionFactory Class Reference

Factory class to build a many-body wavefunction. More...

Inheritance diagram for WaveFunctionFactory:

Collaboration diagram for WaveFunctionFactory:

Public Types
using	PSetMap = std::map< std::string, const std::unique_ptr< ParticleSet > >
Public Types inherited from MPIObjectBase
using	mpi_comm_type = Communicate::mpi_comm_type

Public Member Functions
	WaveFunctionFactory (ParticleSet &qp, const PSetMap &pset, Communicate *c)
	constructor More...
	~WaveFunctionFactory ()
	destructor More...
std::unique_ptr< TrialWaveFunction >	buildTWF (xmlNodePtr cur, const RuntimeOptions &runtime_options)
	read from xmlNode More...
Public Member Functions inherited from MPIObjectBase
	MPIObjectBase (Communicate *c)
	constructor with communicator More...
int	rank () const
	return the rank of the communicator More...
int	getGroupID () const
	return the group id of the communicator More...
Communicate *	getCommunicator () const
	return myComm More...
Communicate &	getCommRef () const
	return a TEMPORARY reference to Communicate More...
mpi_comm_type	getMPI () const
	return MPI communicator if one wants to use MPI directly More...
bool	is_manager () const
	return true if the rank == 0 More...
const std::string &	getName () const
	return the name More...
void	setName (const std::string &aname)

Static Public Member Functions
static std::unique_ptr< TrialWaveFunction >	buildEmptyTWFForTesting (const RuntimeOptions &runtime_options, const std::string_view name)
	create an empty TrialWaveFunction for testing use. More...

Private Member Functions
bool	addFermionTerm (TrialWaveFunction &psi, SPOSetBuilderFactory &spo_factory, xmlNodePtr cur)
	add Fermion wavefunction term More...

Private Attributes
ParticleSet &	targetPtcl
	many-body wavefunction object target ParticleSet More...
const PSetMap &	ptclPool
	reference to the PSetMap More...

Additional Inherited Members
Protected Attributes inherited from MPIObjectBase
Communicate *	myComm
	pointer to Communicate More...
std::string	ClassName
	class Name More...
std::string	myName
	name of the object More...

Detailed Description

Factory class to build a many-body wavefunction.

Definition at line 31 of file WaveFunctionFactory.h.

Member Typedef Documentation

PSetMap

using PSetMap = std::map<std::string, const std::unique_ptr<ParticleSet> >

Definition at line 34 of file WaveFunctionFactory.h.

Constructor & Destructor Documentation

WaveFunctionFactory()

WaveFunctionFactory	(	ParticleSet &	qp,
		const PSetMap &	pset,
		Communicate *	c
	)

constructor

Parameters

psiName	name for both the factory and psi
qp	quantum particleset (aka target)
pset	pool of particlesets
c	communicator
c	using tasking inside TWF

Definition at line 36 of file WaveFunctionFactory.cpp.

References MPIObjectBase::ClassName.

    : MPIObjectBase(c), targetPtcl(qp), ptclPool(pset)
{
  ClassName = "WaveFunctionFactory";
}

~WaveFunctionFactory()

~WaveFunctionFactory ( )

default

destructor

Member Function Documentation

addFermionTerm()

bool addFermionTerm ( TrialWaveFunction &  psi, SPOSetBuilderFactory &  spo_factory, xmlNodePtr  cur  )

private

add Fermion wavefunction term

Definition at line 172 of file WaveFunctionFactory.cpp.

References OhmmsAttributeSet::add(), MPIObjectBase::ClassName, MPIObjectBase::myComm, WaveFunctionFactory::ptclPool, OhmmsAttributeSet::put(), and WaveFunctionFactory::targetPtcl.

Referenced by WaveFunctionFactory::buildTWF().

{
  ReportEngine PRE(ClassName, "addFermionTerm");
  std::string orbtype("MolecularOrbital");
  std::string nuclei("i");
  OhmmsAttributeSet oAttrib;
  oAttrib.add(orbtype, "type");
  oAttrib.add(nuclei, "source");
  oAttrib.put(cur);
  std::unique_ptr<WaveFunctionComponentBuilder> detbuilder;
  if (orbtype == "electron-gas")
  {
    std::ostringstream msg;
    msg << "electron-gas in determinantset is deprecated";
    msg << " please use \"free\" orbitals in sposet_builder" << std::endl;
    throw std::runtime_error(msg.str());
  }
  else
    detbuilder = std::make_unique<SlaterDetBuilder>(myComm, spo_factory, targetPtcl, psi, ptclPool);
  psi.addComponent(detbuilder->buildComponent(cur));
  return true;
}

buildEmptyTWFForTesting()

static std::unique_ptr<TrialWaveFunction> buildEmptyTWFForTesting ( const RuntimeOptions &  runtime_options, const std::string_view  name  )

inlinestatic

create an empty TrialWaveFunction for testing use.

Definition at line 52 of file WaveFunctionFactory.h.

Referenced by qmcplusplus::TEST_CASE().

  {
    return std::make_unique<TrialWaveFunction>(runtime_options, name);
  }

buildTWF()

std::unique_ptr< TrialWaveFunction > buildTWF	(	xmlNodePtr	cur,
		const RuntimeOptions &	runtime_options
	)

read from xmlNode

Definition at line 44 of file WaveFunctionFactory.cpp.

References OhmmsAttributeSet::add(), WaveFunctionFactory::addFermionTerm(), APP_ABORT, qmcplusplus::app_log(), qmcplusplus::app_summary(), SPOSetBuilderFactory::buildSPOSetCollection(), MPIObjectBase::ClassName, WaveFunctionComponentBuilder::detset_tag, SPOSetBuilderFactory::exportSPOSets(), WaveFunctionComponentBuilder::ionorb_tag, WaveFunctionComponentBuilder::jastrow_tag, MPIObjectBase::myComm, WaveFunctionFactory::ptclPool, OhmmsAttributeSet::put(), putContent(), VariableSet::readFromHDF(), VariableSet::resetIndex(), and WaveFunctionFactory::targetPtcl.

Referenced by WaveFunctionPool::put(), qmcplusplus::setup_He_wavefunction(), and qmcplusplus::TEST_CASE().

{
  // YL: how can this happen?
  if (cur == NULL)
    return nullptr;

  ReportEngine PRE(ClassName, "build");

  std::string psiName("psi0"), tasking;
  OhmmsAttributeSet pAttrib;
  pAttrib.add(psiName, "id");
  pAttrib.add(psiName, "name");
  pAttrib.add(tasking, "tasking", {"no", "yes"});
  pAttrib.put(cur);

  app_summary() << std::endl;
  app_summary() << " Many-body wavefunction" << std::endl;
  app_summary() << " -------------------" << std::endl;
  app_summary() << "  Name: " << psiName << "   Tasking: " << (tasking == "yes" ? "yes" : "no") << std::endl;
  app_summary() << std::endl;

  auto targetPsi = std::make_unique<TrialWaveFunction>(runtime_options, psiName, tasking == "yes");
  targetPsi->setMassTerm(targetPtcl);
  targetPsi->storeXMLNode(cur);

  SPOSetBuilderFactory sposet_builder_factory(myComm, targetPtcl, ptclPool);

  std::string vp_file_to_load;
  cur = cur->children;
  while (cur != NULL)
  {
    std::string cname((const char*)(cur->name));
    if (cname == "sposet_builder" || cname == "sposet_collection")
      sposet_builder_factory.buildSPOSetCollection(cur);
    else if (cname == WaveFunctionComponentBuilder::detset_tag)
    {
      addFermionTerm(*targetPsi, sposet_builder_factory, cur);
      bool foundtwist(false);
      xmlNodePtr kcur = cur->children;
      while (kcur != NULL)
      {
        std::string kname((const char*)(kcur->name));
        if (kname == "h5tag")
        {
          std::string hdfName;
          OhmmsAttributeSet attribs;
          attribs.add(hdfName, "name");
          if (hdfName == "twistAngle")
          {
            std::vector<ParticleSet::RealType> twists(3, 0);
            putContent(twists, kcur);
            targetPsi->setTwist(std::move(twists));
            foundtwist = true;
          }
        }
        kcur = kcur->next;
      }
      if (!foundtwist)
      {
        //default twist is [0 0 0]
        targetPsi->setTwist(std::vector<ParticleSet::RealType>(3, 0));
      }
    }
    else if (cname == WaveFunctionComponentBuilder::jastrow_tag)
    {
      auto jbuilder = std::make_unique<JastrowBuilder>(myComm, targetPtcl, ptclPool);
      targetPsi->addComponent(jbuilder->buildComponent(cur));
    }
    else if (cname == "fdlrwfn")
    {
      APP_ABORT("FDLR wave functions are not currently supported.");
    }
    else if (cname == WaveFunctionComponentBuilder::ionorb_tag)
    {
      auto builder = std::make_unique<LatticeGaussianProductBuilder>(myComm, targetPtcl, ptclPool);
      targetPsi->addComponent(builder->buildComponent(cur));
    }
    else if ((cname == "Molecular") || (cname == "molecular"))
    {
      APP_ABORT("  Removed Helium Molecular terms from qmcpack ");
    }
    else if (cname == "example_he")
    {
      auto exampleHe_builder = std::make_unique<ExampleHeBuilder>(myComm, targetPtcl, ptclPool);
      targetPsi->addComponent(exampleHe_builder->buildComponent(cur));
    }
#if !defined(QMC_COMPLEX) && OHMMS_DIM == 3
    else if (cname == "agp")
    {
      auto agpbuilder = std::make_unique<AGPDeterminantBuilder>(myComm, targetPtcl, ptclPool);
      targetPsi->addComponent(agpbuilder->buildComponent(cur));
    }
#endif
    else if (cname == "override_variational_parameters")
    {
      OhmmsAttributeSet attribs;
      attribs.add(vp_file_to_load, "href");
      attribs.put(cur);
    }

    cur = cur->next;
  }
  //{
  //  ReportEngine PREA("TrialWaveFunction","print");
  //  targetPsi->VarList.print(app_log());
  //}
  // synch all parameters. You don't want some being different if same name.
  opt_variables_type dummy;
  targetPsi->checkInVariables(dummy);
  dummy.resetIndex();
  targetPsi->checkOutVariables(dummy);

  if (!vp_file_to_load.empty())
  {
    app_log() << "  Reading variational parameters from " << vp_file_to_load << std::endl;
    hdf_archive hin;
    dummy.readFromHDF(vp_file_to_load, hin);

    UniqueOptObjRefs opt_obj_refs = targetPsi->extractOptimizableObjectRefs();
    for (auto opt_obj : opt_obj_refs)
      opt_obj.get().readVariationalParameters(hin);
  }

  targetPsi->resetParameters(dummy);
  targetPsi->storeSPOMap(sposet_builder_factory.exportSPOSets());
  return targetPsi;
}

Member Data Documentation

ptclPool

const PSetMap& ptclPool

private

reference to the PSetMap

Definition at line 66 of file WaveFunctionFactory.h.

Referenced by WaveFunctionFactory::addFermionTerm(), and WaveFunctionFactory::buildTWF().

targetPtcl

ParticleSet& targetPtcl

private

many-body wavefunction object target ParticleSet

Definition at line 64 of file WaveFunctionFactory.h.

Referenced by WaveFunctionFactory::addFermionTerm(), and WaveFunctionFactory::buildTWF().

---

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

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/WaveFunctionFactory.h
• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/WaveFunctionFactory.cpp