Inheritance diagram for eeI_JastrowBuilder:

Collaboration diagram for eeI_JastrowBuilder:

Public Member Functions
	eeI_JastrowBuilder (Communicate *comm, ParticleSet &target, ParticleSet &source)

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)

Public Attributes
ParticleSet *	sourcePtcl

Private Member Functions
template<typename J3type >
bool	putkids (xmlNodePtr kids, J3type &J3)

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 23 of file eeI_JastrowBuilder.h.

Constructor & Destructor Documentation

◆ eeI_JastrowBuilder()

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

Definition at line 25 of file eeI_JastrowBuilder.cpp.

References MPIObjectBase::ClassName.

     : WaveFunctionComponentBuilder(comm, target), sourcePtcl(&source)
 {
   ClassName = "eeI_JastroBuilder";
 }

Member Function Documentation

◆ buildComponent()

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

overridevirtual

process a xml node at cur

Implements WaveFunctionComponentBuilder.

Definition at line 120 of file eeI_JastrowBuilder.cpp.

References OhmmsAttributeSet::add(), APP_ABORT, MPIObjectBase::ClassName, ParticleSet::getSpeciesSet(), getXMLAttributeValue(), OhmmsAttributeSet::put(), eeI_JastrowBuilder::putkids(), eeI_JastrowBuilder::sourcePtcl, and WaveFunctionComponentBuilder::targetPtcl.

Referenced by JastrowBuilder::build_eeI(), and qmcplusplus::test_J3_polynomial3D().

 {
   ReportEngine PRE(ClassName, "put(xmlNodePtr)");
   xmlNodePtr kids = cur->xmlChildrenNode;
 
   // Create a three-body Jastrow
   if (sourcePtcl)
   {
     std::string ftype("polynomial");
     OhmmsAttributeSet tAttrib;
     tAttrib.add(ftype, "function");
     tAttrib.put(cur);
 
     std::string input_name(getXMLAttributeValue(cur, "name"));
     std::string jname = input_name.empty() ? "JeeI_" + ftype : input_name;
     SpeciesSet& iSet  = sourcePtcl->getSpeciesSet();
     if (ftype == "polynomial")
     {
       using J3Type = JeeIOrbitalSoA<PolynomialFunctor3D>;
       auto J3      = std::make_unique<J3Type>(jname, *sourcePtcl, targetPtcl);
       putkids(kids, *J3);
       return J3;
     }
     else
     {
       std::ostringstream err_msg;
       err_msg << "Unknown function \"" << ftype << "\" in"
               << " eeI_JastrowBuilder.  Aborting.\n";
       APP_ABORT(err_msg.str());
     }
   }
   else
     APP_ABORT("You must specify the \"source\" particleset for a three-body Jastrow.\n");
   return nullptr;
 }

◆ putkids()

bool putkids	(	xmlNodePtr	kids,
		J3type &	J3
	)

private

Definition at line 33 of file eeI_JastrowBuilder.cpp.

References OhmmsAttributeSet::add(), APP_ABORT, qmcplusplus::app_log(), qmcplusplus::Units::charge::e, qmcplusplus::extractCoefficientsID(), SpeciesSet::findSpecies(), ParticleSet::getLattice(), OhmmsElementBase::getName(), ParticleSet::getSpeciesSet(), qmcplusplus::if(), OhmmsAttributeSet::put(), SpeciesSet::size(), eeI_JastrowBuilder::sourcePtcl, qmcplusplus::SUPERCELL_OPEN, and WaveFunctionComponentBuilder::targetPtcl.

Referenced by eeI_JastrowBuilder::buildComponent().

 {
   auto& jname      = J3.getName();
   SpeciesSet& iSet = sourcePtcl->getSpeciesSet();
   SpeciesSet& eSet = targetPtcl.getSpeciesSet();
   //read in xml
   while (kids != NULL)
   {
     std::string kidsname = (char*)kids->name;
     if (kidsname == "correlation")
     {
       RealType ee_cusp = 0.0;
       RealType eI_cusp = 0.0;
       std::string iSpecies, eSpecies1("u"), eSpecies2("u");
       OhmmsAttributeSet rAttrib;
       rAttrib.add(iSpecies, "ispecies");
       rAttrib.add(eSpecies1, "especies1");
       rAttrib.add(eSpecies2, "especies2");
       rAttrib.add(ee_cusp, "ecusp");
       rAttrib.add(eI_cusp, "icusp");
       rAttrib.put(kids);
       using FT           = typename J3type::FuncType;
       const auto coef_id = extractCoefficientsID(kids);
       auto functor =
           std::make_unique<FT>(coef_id.empty() ? jname + "_"  + iSpecies + eSpecies1 + eSpecies2 : coef_id, ee_cusp, eI_cusp);
       functor->iSpecies  = iSpecies;
       functor->eSpecies1 = eSpecies1;
       functor->eSpecies2 = eSpecies2;
       int iNum           = iSet.findSpecies(iSpecies);
       int eNum1          = eSet.findSpecies(eSpecies1);
       int eNum2          = eSet.findSpecies(eSpecies2);
       if (iNum == iSet.size())
       {
         APP_ABORT("ion species " + iSpecies + " requested for Jastrow " + jname + " does not exist in ParticleSet " +
                   sourcePtcl->getName());
       }
       std::string illegal_eSpecies;
       if (eNum1 == eSet.size())
         illegal_eSpecies = eSpecies1;
       if (eNum2 == eSet.size())
       {
         if (illegal_eSpecies.size())
           illegal_eSpecies += " and ";
         illegal_eSpecies += eSpecies2;
       }
       if (illegal_eSpecies.size())
         APP_ABORT("electron species " + illegal_eSpecies + " requested for Jastrow " + jname +
                   " does not exist in ParticleSet " + targetPtcl.getName());
       functor->put(kids);
       if (sourcePtcl->getLattice().SuperCellEnum != SUPERCELL_OPEN)
       {
         const RealType WSRadius = sourcePtcl->getLattice().WignerSeitzRadius;
         if (functor->cutoff_radius > WSRadius)
         {
           if (functor->cutoff_radius - WSRadius > 1e-4)
           {
             APP_ABORT("  The eeI Jastrow cutoff specified should not be larger than Wigner-Seitz radius.");
           }
           else
           {
             app_log() << "  The eeI Jastrow cutoff specified is slightly larger than the Wigner-Seitz radius.";
             app_log() << "  Setting to Wigner-Seitz radius = " << WSRadius << ".\n";
             functor->cutoff_radius = WSRadius;
             functor->reset();
           }
         }
         if (functor->cutoff_radius < 1.0e-6)
         {
           app_log() << "  eeI functor rcut is currently zero.\n"
                     << "  Setting to Wigner-Seitz radius = " << WSRadius << std::endl;
           functor->cutoff_radius = WSRadius;
           functor->reset();
         }
       }
       else if (functor->cutoff_radius < 1.0e-6)
       {
         APP_ABORT("  eeI Jastrow cutoff unspecified.  Cutoff must be given when using open boundary conditions");
       }
       J3.addFunc(iNum, eNum1, eNum2, std::move(functor));
     }
     kids = kids->next;
   }
   //check that each ion species has up and down components
   J3.check_complete();
   return true;
 }

Member Data Documentation

◆ sourcePtcl

ParticleSet* sourcePtcl

Definition at line 26 of file eeI_JastrowBuilder.h.

Referenced by eeI_JastrowBuilder::buildComponent(), and eeI_JastrowBuilder::putkids().

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

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

Public Member Functions

Public Attributes

Private Member Functions

Additional Inherited Members