CountingJastrowBuilder Class Reference

Inheritance diagram for CountingJastrowBuilder:

Collaboration diagram for CountingJastrowBuilder:

Public Member Functions
	CountingJastrowBuilder (Communicate *comm, ParticleSet &target, ParticleSet &source)
	CountingJastrowBuilder (Communicate *comm, ParticleSet &target)
std::unique_ptr< WaveFunctionComponent >	buildComponent (xmlNodePtr cur) override
	process a xml node at cur More...
Public Member Functions inherited from WaveFunctionComponentBuilder
	WaveFunctionComponentBuilder (Communicate *comm, ParticleSet &p)
	constructor More...
virtual	~WaveFunctionComponentBuilder ()=default
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 Member Functions
std::unique_ptr< WaveFunctionComponent >	createCJ (xmlNodePtr cur)

Private Attributes
std::string	NameOpt
std::string	TypeOpt
std::string	RegionOpt
std::string	SourceOpt
ParticleSet *	SourcePtcl

Additional Inherited Members
Public Types inherited from WaveFunctionComponentBuilder
using	RealType = WaveFunctionComponent::RealType
using	ValueType = WaveFunctionComponent::ValueType
using	PosType = WaveFunctionComponent::PosType
using	GradType = WaveFunctionComponent::GradType
using	PSetMap = std::map< std::string, const std::unique_ptr< ParticleSet > >
Public Types inherited from MPIObjectBase
using	mpi_comm_type = Communicate::mpi_comm_type
Static Public Attributes inherited from WaveFunctionComponentBuilder
static std::string	wfs_tag = "wavefunction"
	reserved tags for the elements associated with the many-body wavefunctions More...
static std::string	param_tag = "parameter"
	the element name for a parameter More...
static std::string	dtable_tag = "distancetable"
	the element name for a distancetable More...
static std::string	jastrow_tag = "jastrow"
	the element name for jatrow More...
static std::string	detset_tag = "determinantset"
	the element name for a set of Slater determinants, contains 1..* Slater determinants More...
static std::string	sd_tag = "slaterdeterminant"
	the element name for a Slater determinant, contains 1..* determinants More...
static std::string	det_tag = "determinant"
	the element name for a determinant, may contain (0..*) orbital or parameter element More...
static std::string	rn_tag = "determinant_rn"
	the element name for a released node determinant, may contain (0..*) orbital or parameter element More...
static std::string	spo_tag = "psi"
	the element name for single-particle orbital More...
static std::string	sposet_tag = "sposet"
	the element name for single-particle orbital set More...
static std::string	ionorb_tag = "ionwf"
	the element name for an ion wavefunction More...
static std::string	backflow_tag = "backflow"
	the element name for a backflow transformation More...
static std::string	multisd_tag = "multideterminant"
	the element name for a multi slater determinant wavefunction More...
Protected Attributes inherited from WaveFunctionComponentBuilder
ParticleSet &	targetPtcl
	reference to the particle set on which targetPsi is defined More...
xmlNodePtr	myNode
	xmlNode operated by this object More...
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 19 of file CountingJastrowBuilder.h.

Constructor & Destructor Documentation

CountingJastrowBuilder() [1/2]

CountingJastrowBuilder	(	Communicate *	comm,
		ParticleSet &	target,
		ParticleSet &	source
	)

Definition at line 20 of file CountingJastrowBuilder.cpp.

References MPIObjectBase::ClassName, OhmmsElementBase::getName(), CountingJastrowBuilder::NameOpt, CountingJastrowBuilder::RegionOpt, CountingJastrowBuilder::SourceOpt, CountingJastrowBuilder::SourcePtcl, and CountingJastrowBuilder::TypeOpt.

    : WaveFunctionComponentBuilder(comm, target), SourcePtcl(&source)
{
  ClassName = "CountingJastrowBuilder";
  NameOpt   = "0";
  TypeOpt   = "Counting";
  RegionOpt = "voronoi";
  SourceOpt = SourcePtcl->getName();
}

CountingJastrowBuilder() [2/2]

CountingJastrowBuilder	(	Communicate *	comm,
		ParticleSet &	target
	)

Definition at line 30 of file CountingJastrowBuilder.cpp.

References MPIObjectBase::ClassName, CountingJastrowBuilder::NameOpt, CountingJastrowBuilder::RegionOpt, CountingJastrowBuilder::SourceOpt, CountingJastrowBuilder::SourcePtcl, and CountingJastrowBuilder::TypeOpt.

    : WaveFunctionComponentBuilder(comm, target)
{
  ClassName  = "CountingJastrowBuilder";
  NameOpt    = "0";
  TypeOpt    = "Counting";
  RegionOpt  = "normalized_gaussian";
  SourceOpt  = "none";
  SourcePtcl = NULL;
}

Member Function Documentation

buildComponent()

std::unique_ptr< WaveFunctionComponent > buildComponent ( xmlNodePtr  cur )

overridevirtual

process a xml node at cur

Implements WaveFunctionComponentBuilder.

Definition at line 215 of file CountingJastrowBuilder.cpp.

References OhmmsAttributeSet::add(), CountingJastrowBuilder::createCJ(), CountingJastrowBuilder::NameOpt, OhmmsAttributeSet::put(), CountingJastrowBuilder::RegionOpt, and CountingJastrowBuilder::TypeOpt.

Referenced by qmcplusplus::TEST_CASE().

{
  OhmmsAttributeSet oAttrib;
  oAttrib.add(RegionOpt, "region");
  oAttrib.add(TypeOpt, "type");
  oAttrib.add(NameOpt, "name");
  oAttrib.put(cur);
  return createCJ(cur);
}

createCJ()

std::unique_ptr< WaveFunctionComponent > createCJ ( xmlNodePtr  cur )

private

Definition at line 41 of file CountingJastrowBuilder.cpp.

References OhmmsAttributeSet::add(), APP_ABORT, qmcplusplus::app_log(), qmcplusplus::Units::charge::C, MPIObjectBase::ClassName, ParticleSet::getSpeciesSet(), I, qmcplusplus::Units::energy::J, OhmmsAttributeSet::put(), putContent(), ParticleSet::R, CountingJastrowBuilder::RegionOpt, CountingJastrowBuilder::SourcePtcl, qmcplusplus::sqrt(), and WaveFunctionComponentBuilder::targetPtcl.

Referenced by CountingJastrowBuilder::buildComponent().

{
  ReportEngine PRE(ClassName, "createCJ(xmlNodePtr)");
  using RegionType    = CountingGaussianRegion;
  using FunctorType   = CountingGaussian;
  using CJOrbitalType = CountingJastrow<RegionType>;

  SpeciesSet& species(targetPtcl.getSpeciesSet());

  auto C = std::make_unique<RegionType>(targetPtcl);

  Matrix<RealType> F;
  bool opt_C = true, opt_F = true;
  bool debug_flag = false;
  int period = 0, seqlen = 0;

  // standard child loop
  cur = cur->xmlChildrenNode;
  while (cur != NULL)
  {
    std::string cname((const char*)cur->name);
    // create counting region, populate with functions
    if (cname == "region")
    {
      // read in opt_C option
      OhmmsAttributeSet oAttrib;
      std::string opt  = "true";
      std::string type = RegionOpt;
      oAttrib.add(opt, "opt");
      oAttrib.add(type, "type");
      oAttrib.put(cur);
      opt_C = (opt == "true" || opt == "yes");
      // add based on <function /> tags
      xmlNodePtr cur2 = cur->xmlChildrenNode;
      if (type == "normalized_gaussian")
      {
        while (cur2 != NULL)
        {
          std::string cname2((const char*)cur2->name);
          if (cname2 == "function")
          {
            // read id
            std::string fid;
            OhmmsAttributeSet oAttrib2;
            oAttrib2.add(fid, "id");
            oAttrib2.put(cur2);
            // get functor, add to function
            auto func = std::make_unique<FunctorType>(fid);
            func->put(cur2);
            C->addFunc(std::move(func), fid);
          }
          cur2 = cur2->next;
        }
      }
      // add functions based on source
      else if (type == "voronoi")
      {
        RealType alpha = 1.0;
        while (cur2 != NULL)
        {
          std::string cname2((const char*)cur2->name);
          if (cname2 == "var")
          {
            // read id
            std::string vname;
            OhmmsAttributeSet oAttrib2;
            oAttrib2.add(vname, "name");
            oAttrib2.put(cur2);
            if (vname == "alpha")
            {
              putContent(alpha, cur2);
            }
          }
          cur2 = cur2->next;
        }
        // read in source
        if (SourcePtcl == NULL)
        {
          // quit with error - need a valid source
        }
        std::ostringstream os;
        // add a function for each source particle
        for (int i = 0; i < SourcePtcl->R.size(); ++i)
        {
          PosType gr = SourcePtcl->R[i];
          bool opt_g = opt_C && (i != 0);
          os.str("");
          os << "g" << i;
          std::string fid = os.str();
          auto func       = std::make_unique<FunctorType>(fid, alpha, gr, opt_g);
          C->addFunc(std::move(func), fid);
        }
        // set default F value to all zeroes with appropriate dimension
        if (F.size() == 0)
        {
          int Fdim = SourcePtcl->R.size();
          F.resize(Fdim, Fdim);
          for (int I = 0; I < Fdim; ++I)
            for (int J = 0; J < Fdim; ++J)
              F(I, J) = 0;
        }
      }
      // read in the counting region
      C->put(cur);
    }
    if (cname == "var")
    {
      OhmmsAttributeSet oAttrib;
      std::string namestr = "none";
      oAttrib.add(namestr, "name");
      oAttrib.put(cur);
      if (namestr == "F")
      {
        // read in opt_F option and form
        std::string form = "upper_triang";
        std::string opt  = "true";
        OhmmsAttributeSet rAttrib2;
        rAttrib2.add(opt, "opt");
        rAttrib2.add(form, "form");
        rAttrib2.put(cur);
        opt_F = (opt == "yes" || opt == "true");
        // read in F matrix
        if (form == "upper_triang")
        {
          // read in upper triangle, set dimension
          std::vector<RealType> F_utri;
          putContent(F_utri, cur);
          int Fdim = (std::sqrt(8 * F_utri.size() + 1) - 1) / 2;

          if (!(F_utri.size() == Fdim * (Fdim + 1) / 2))
          {
            std::ostringstream err;
            err << "CountingJastrow::put: F needs to be the upper-triangular component of a square matrix: "
                << F_utri.size() << " != " << Fdim * (Fdim + 1) / 2 << std::endl;
            APP_ABORT(err.str());
          }
          // set F from upper triangular elements
          F.resize(Fdim, Fdim);
          auto it = F_utri.begin();
          for (int I = 0; I < Fdim; ++I)
            for (int J = I; J < Fdim; ++J, ++it)
              F(I, J) = F(J, I) = (*it);
        }
        else if (form == "full_matrix")
          putContent(F, cur);

        // transform the F matrix to put a zero in the lower-right corner

        RealType x = F(F.rows() - 1, F.cols() - 1);
        for (int I = 0; I < F.rows(); ++I)
          for (int J = 0; J < F.cols(); ++J)
            F(I, J) -= x;
      }
      if (namestr == "debug")
      {
        // read in debug options
        OhmmsAttributeSet rAttrib2;
        debug_flag = true;
        rAttrib2.add(period, "period");
        rAttrib2.add(seqlen, "seqlen");
        rAttrib2.put(cur);
      }
    }
    cur = cur->next;
  }
  auto CJ = std::make_unique<CJOrbitalType>(targetPtcl, std::move(C), F, opt_C, opt_F);

  CJ->addDebug(debug_flag, seqlen, period);
  CJ->initialize();
  CJ->reportStatus(app_log());

  return CJ;
}

Member Data Documentation

NameOpt

std::string NameOpt

private

Definition at line 30 of file CountingJastrowBuilder.h.

Referenced by CountingJastrowBuilder::buildComponent(), and CountingJastrowBuilder::CountingJastrowBuilder().

RegionOpt

std::string RegionOpt

private

Definition at line 32 of file CountingJastrowBuilder.h.

Referenced by CountingJastrowBuilder::buildComponent(), CountingJastrowBuilder::CountingJastrowBuilder(), and CountingJastrowBuilder::createCJ().

SourceOpt

std::string SourceOpt

private

Definition at line 33 of file CountingJastrowBuilder.h.

Referenced by CountingJastrowBuilder::CountingJastrowBuilder().

SourcePtcl

ParticleSet* SourcePtcl

private

Definition at line 35 of file CountingJastrowBuilder.h.

Referenced by CountingJastrowBuilder::CountingJastrowBuilder(), and CountingJastrowBuilder::createCJ().

TypeOpt

std::string TypeOpt

private

Definition at line 31 of file CountingJastrowBuilder.h.

Referenced by CountingJastrowBuilder::buildComponent(), and CountingJastrowBuilder::CountingJastrowBuilder().

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