SPOSetBuilderFactory Class Reference

Inheritance diagram for SPOSetBuilderFactory:

Collaboration diagram for SPOSetBuilderFactory:

Public Types
using	SPOMap = SPOSet::SPOMap
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
	SPOSetBuilderFactory (Communicate *comm, ParticleSet &els, const PSetMap &psets)
	constructor More...
	~SPOSetBuilderFactory ()
std::unique_ptr< SPOSetBuilder >	createSPOSetBuilder (xmlNodePtr rootNode)
const SPOSet *	getSPOSet (const std::string &name) const
	returns a named sposet from the pool only use in serial portion of execution ie during initialization prior to threaded code More...
void	buildSPOSetCollection (xmlNodePtr cur)
bool	empty () const
void	addSPOSet (std::unique_ptr< SPOSet >)
	add an SPOSet to sposets map. More...
SPOMap &&	exportSPOSets ()
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)

Private Attributes
ParticleSet &	targetPtcl
	reference to the target particle More...
const PSetMap &	ptclPool
	reference to the particle pool More...
SPOMap	sposets
	list of all sposets created by the builders of this factory More...

Static Private Attributes
static std::string	basisset_tag = "basisset"

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

Definition at line 25 of file SPOSetBuilderFactory.h.

Member Typedef Documentation

PSetMap

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

Definition at line 29 of file SPOSetBuilderFactory.h.

SPOMap

using SPOMap = SPOSet::SPOMap

Definition at line 28 of file SPOSetBuilderFactory.h.

Constructor & Destructor Documentation

SPOSetBuilderFactory()

SPOSetBuilderFactory	(	Communicate *	comm,
		ParticleSet &	els,
		const PSetMap &	psets
	)

constructor

Parameters

comm	communicator
els	reference to the electrons
ions	reference to the ions
els	reference to the electrons
psi	reference to the wavefunction
ions	reference to the ions

Definition at line 63 of file SPOSetBuilderFactory.cpp.

References MPIObjectBase::ClassName.

    : MPIObjectBase(comm), targetPtcl(els), ptclPool(psets)
{
  ClassName = "SPOSetBuilderFactory";
}

~SPOSetBuilderFactory()

~SPOSetBuilderFactory

(

)

Definition at line 69 of file SPOSetBuilderFactory.cpp.

References DEBUG_MEMORY.

{ DEBUG_MEMORY("SPOSetBuilderFactory::~SPOSetBuilderFactory"); }

Member Function Documentation

addSPOSet()

void addSPOSet

(

std::unique_ptr< SPOSet >

spo

)

add an SPOSet to sposets map.

This is only used to handle legacy SPOSet input styles without using sposet_collection

Definition at line 216 of file SPOSetBuilderFactory.cpp.

References Communicate::barrier_and_abort(), MPIObjectBase::myComm, and SPOSetBuilderFactory::sposets.

Referenced by SlaterDetBuilder::buildComponent(), SPOSetBuilderFactory::buildSPOSetCollection(), and SlaterDetBuilder::putDeterminant().

{
  if (spo->getName().empty())
    myComm->barrier_and_abort("sposet created in sposet_collection must have a name!");

  if (sposets.find(spo->getName()) != sposets.end())
    myComm->barrier_and_abort("The name of each sposet must be unique! '" + spo->getName() + "' exists.");
  else
    sposets.emplace(spo->getName(), std::move(spo));
}

buildSPOSetCollection()

void buildSPOSetCollection

(

xmlNodePtr

cur

)

Definition at line 165 of file SPOSetBuilderFactory.cpp.

References OhmmsAttributeSet::add(), SPOSetBuilderFactory::addSPOSet(), qmcplusplus::app_summary(), Communicate::barrier_and_abort(), SPOSetBuilderFactory::createSPOSetBuilder(), MPIObjectBase::myComm, processChildren(), SPOSetBuilderFactory::ptclPool, OhmmsAttributeSet::put(), SPOSetScanner::put(), Communicate::rank(), SPOSetBuilderFactory::sposets, and SPOSetBuilderFactory::targetPtcl.

Referenced by WaveFunctionFactory::buildTWF().

{
  std::string collection_name;
  std::string collection_type;
  OhmmsAttributeSet attrib;
  attrib.add(collection_name, "name");
  attrib.add(collection_type, "type");
  attrib.put(cur);

  // use collection_type as collection_name if collection_name is not given
  if (collection_name.empty())
    collection_name = collection_type;

  app_summary() << std::endl;
  app_summary() << "   Single particle orbitals (SPO) collection" << std::endl;
  app_summary() << "   -----------------------------------------" << std::endl;
  app_summary() << "    Name: " << collection_name << "   Type input: " << collection_type << std::endl;
  app_summary() << std::endl;

  // create the SPOSet builder
  auto bb = createSPOSetBuilder(cur);

  // going through a list of sposet entries
  int nsposets = 0;
  processChildren(cur, [&](const std::string& cname, const xmlNodePtr element) {
    if (cname == "sposet")
    {
      addSPOSet(std::unique_ptr<SPOSet>(bb->createSPOSet(element)));
      nsposets++;
    }
    if (cname == "rotated_sposet")
    {
      addSPOSet(std::unique_ptr<SPOSet>(bb->createRotatedSPOSet(element)));
      nsposets++;
    }
  });

  if (nsposets == 0)
    myComm->barrier_and_abort("SPOSetBuilderFactory::buildSPOSetCollection  no <sposet/> elements found");

  // going through a list of spo_scanner entries
  processChildren(cur, [&](const std::string& cname, const xmlNodePtr element) {
    if (cname == "spo_scanner")
      if (myComm->rank() == 0)
      {
        SPOSetScanner ascanner(sposets, targetPtcl, ptclPool);
        ascanner.put(element);
      }
  });
}

createSPOSetBuilder()

std::unique_ptr< SPOSetBuilder > createSPOSetBuilder

(

xmlNodePtr

rootNode

)

Definition at line 71 of file SPOSetBuilderFactory.cpp.

References OhmmsAttributeSet::add(), qmcplusplus::app_log(), Communicate::barrier_and_abort(), MPIObjectBase::ClassName, ReportEngine::error(), ReportEngine::flush(), ParticleSet::get(), ParticleSet::isSpinor(), qmcplusplus::lowerCase(), MPIObjectBase::myComm, SPOSetBuilderFactory::ptclPool, OhmmsAttributeSet::put(), and SPOSetBuilderFactory::targetPtcl.

Referenced by SlaterDetBuilder::buildComponent(), SPOSetBuilderFactory::buildSPOSetCollection(), qmcplusplus::test_C_diamond(), qmcplusplus::test_cartesian_ao(), qmcplusplus::TEST_CASE(), qmcplusplus::test_dirac_ao(), qmcplusplus::test_EtOH_mw(), qmcplusplus::test_HCN(), qmcplusplus::test_He(), qmcplusplus::test_He_mw(), qmcplusplus::test_lcao_spinor(), qmcplusplus::test_lcao_spinor_excited(), qmcplusplus::test_lcao_spinor_ion_derivs(), and qmcplusplus::test_Ne().

{
  ReportEngine PRE(ClassName, "createSPOSetBuilder");
  std::string sourceOpt("ion0");
  std::string type("");
  std::string name("");
  OhmmsAttributeSet aAttrib;
  aAttrib.add(sourceOpt, "source");
  aAttrib.add(type, "type");
  aAttrib.add(name, "name");

  if (rootNode != NULL)
    aAttrib.put(rootNode);

  std::string type_in = type;
  type                = lowerCase(type);

  //when name is missing, type becomes the input
  if (name.empty())
    name = type_in;

  std::unique_ptr<SPOSetBuilder> bb;

  if (type == "composite")
  {
    app_log() << "Composite SPO set with existing SPOSets." << std::endl;
    bb = std::make_unique<CompositeSPOSetBuilder>(myComm, *this);
  }
  else if (type == "jellium" || type == "heg" || type == "free")
  {
    app_log() << "Free-particle SPO set" << std::endl;
    bb = std::make_unique<FreeOrbitalBuilder>(targetPtcl, myComm, rootNode);
  }
  else if (type == "sho")
  {
    app_log() << "Harmonic Oscillator SPO set" << std::endl;
    bb = std::make_unique<SHOSetBuilder>(targetPtcl, myComm);
  }
  else if (type == "PWBasis" || type == "PW" || type == "pw")
  {
    app_log() << "Planewave basis SPO set" << std::endl;
    bb = std::make_unique<PWOrbitalSetBuilder>(targetPtcl, myComm, rootNode);
  }
#if OHMMS_DIM == 3
  else if (type.find("spline") < type.size())
  {
    if (targetPtcl.isSpinor())
    {
#ifdef QMC_COMPLEX
      app_log() << "Einspline Spinor Set\n";
      bb = std::make_unique<EinsplineSpinorSetBuilder>(targetPtcl, ptclPool, myComm, rootNode);
#else
      PRE.error("Use of einspline spinors requires QMC_COMPLEX=1.  Rebuild with this option");
#endif
    }
    else
    {
#if defined(HAVE_EINSPLINE)
      PRE << "EinsplineSetBuilder:  using libeinspline for B-spline orbitals.\n";
      bb = std::make_unique<EinsplineSetBuilder>(targetPtcl, ptclPool, myComm, rootNode);
#else
      PRE.error("Einspline is missing for B-spline orbitals", true);
#endif
    }
  }
  else if (type == "molecularorbital" || type == "mo")
  {
    ParticleSet* ions = nullptr;
    //initialize with the source tag
    auto pit(ptclPool.find(sourceOpt));
    if (pit == ptclPool.end())
      PRE.error("Missing basisset/@source.", true);
    else
      ions = pit->second.get();
    if (targetPtcl.isSpinor())
#ifdef QMC_COMPLEX
      bb = std::make_unique<LCAOSpinorBuilder>(targetPtcl, *ions, myComm, rootNode);
#else
      PRE.error("Use of lcao spinors requires QMC_COMPLEX=1.  Rebuild with this option");
#endif
    else
      bb = std::make_unique<LCAOrbitalBuilder>(targetPtcl, *ions, myComm, rootNode);
  }
#endif //OHMMS_DIM==3
  PRE.flush();

  if (!bb)
    myComm->barrier_and_abort("SPOSetBuilderFactory::createSPOSetBuilder SPOSetBuilder creation failed.");

  app_log() << "  Created SPOSet builder named '" << name << "' of type " << type << std::endl;
  return bb;
}

empty()

bool empty ( ) const

inline

Definition at line 50 of file SPOSetBuilderFactory.h.

References SPOSetBuilderFactory::sposets.

Referenced by SlaterDetBuilder::buildComponent().

{ return sposets.empty(); }

exportSPOSets()

SPOMap&& exportSPOSets ( )

inline

Definition at line 57 of file SPOSetBuilderFactory.h.

References SPOSetBuilderFactory::sposets.

Referenced by WaveFunctionFactory::buildTWF().

{ return std::move(sposets); }

getSPOSet()

const SPOSet * getSPOSet

(

const std::string &

name

)

const

returns a named sposet from the pool only use in serial portion of execution ie during initialization prior to threaded code

Definition at line 46 of file SPOSetBuilderFactory.cpp.

References SPOSetBuilderFactory::sposets.

Referenced by SlaterDetBuilder::buildComponent(), CompositeSPOSetBuilder::createSPOSetFromXML(), and SlaterDetBuilder::putDeterminant().

{
  if (auto spoit = sposets.find(name); spoit == sposets.end())
  {
    // keep this commented until legacy input styles are moved.
    // In legacy input styles, this look up may fail and need to build SPOSet on the fly.
    return nullptr;
  }
  else
    return spoit->second.get();
}

Member Data Documentation

basisset_tag

std::string basisset_tag = "basisset"

staticprivate

Definition at line 69 of file SPOSetBuilderFactory.h.

ptclPool

const PSetMap& ptclPool

private

reference to the particle pool

Definition at line 64 of file SPOSetBuilderFactory.h.

Referenced by SPOSetBuilderFactory::buildSPOSetCollection(), and SPOSetBuilderFactory::createSPOSetBuilder().

sposets

SPOMap sposets

private

list of all sposets created by the builders of this factory

Definition at line 67 of file SPOSetBuilderFactory.h.

Referenced by SPOSetBuilderFactory::addSPOSet(), SPOSetBuilderFactory::buildSPOSetCollection(), SPOSetBuilderFactory::empty(), SPOSetBuilderFactory::exportSPOSets(), and SPOSetBuilderFactory::getSPOSet().

targetPtcl

ParticleSet& targetPtcl

private

reference to the target particle

Definition at line 61 of file SPOSetBuilderFactory.h.

Referenced by SPOSetBuilderFactory::buildSPOSetCollection(), and SPOSetBuilderFactory::createSPOSetBuilder().

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

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