Jastrow Jastrow Builder with constraints. More...

Inheritance diagram for JastrowBuilder:

Collaboration diagram for JastrowBuilder:

Public Member Functions
	JastrowBuilder (Communicate *comm, ParticleSet &p, const PSetMap &psets)

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
void	resetOptions ()
	reset the options More...

std::unique_ptr< WaveFunctionComponent >	buildOneBody (xmlNodePtr cur)
	build one-body term More...

std::unique_ptr< WaveFunctionComponent >	buildTwoBody (xmlNodePtr cur)
	build two-body term More...

std::unique_ptr< WaveFunctionComponent >	build_eeI (xmlNodePtr cur)
	build electron-electron ion term More...

std::unique_ptr< WaveFunctionComponent >	buildkSpace (xmlNodePtr cur)
	build k-Space term More...

std::unique_ptr< WaveFunctionComponent >	buildCounting (xmlNodePtr cur)
	build number-counting term More...

Private Attributes
const PSetMap &	ptclPool
	particleset pool to get ParticleSet other than the target More...

int	JastrowType
	index for the jastrow type: 1, 2, 3 More...

std::string	nameOpt
	<jastrow name="..."> More...

std::string	typeOpt
	<jastrow type="..."> More...

std::string	funcOpt
	<jastrow function="..."> More...

std::string	spinOpt
	<jastrow spin="..."> More...

std::string	transformOpt
	<jastrow transform="..."> More...

std::string	sourceOpt
	<jastrow source="..."> More...

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

Jastrow Jastrow Builder with constraints.

Definition at line 26 of file JastrowBuilder.h.

Constructor & Destructor Documentation

◆ JastrowBuilder()

JastrowBuilder	(	Communicate *	comm,
		ParticleSet &	p,
		const PSetMap &	psets
	)

Definition at line 29 of file JastrowBuilder.cpp.

References MPIObjectBase::ClassName, and JastrowBuilder::resetOptions().

     : WaveFunctionComponentBuilder(comm, p), ptclPool(psets)
 {
   resetOptions();
   ClassName = "JastrowBuilder";
 }

Member Function Documentation

◆ build_eeI()

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

private

build electron-electron ion term

Definition at line 133 of file JastrowBuilder.cpp.

References APP_ABORT, qmcplusplus::app_error(), eeI_JastrowBuilder::buildComponent(), MPIObjectBase::ClassName, MPIObjectBase::myComm, JastrowBuilder::ptclPool, JastrowBuilder::sourceOpt, and WaveFunctionComponentBuilder::targetPtcl.

Referenced by JastrowBuilder::buildComponent().

 {
 #if OHMMS_DIM == 3
   ReportEngine PRE(ClassName, "add_eeI(xmlNodePtr)");
   auto pit(ptclPool.find(sourceOpt));
   if (pit == ptclPool.end())
   {
     app_error() << "     JastrowBuilder::build_eeI requires a source attribute. " << sourceOpt << " is invalid "
                 << std::endl;
     APP_ABORT("  JastrowBuilder::build_eeI");
     return nullptr;
   }
   ParticleSet& sourcePtcl = *((*pit).second);
   eeI_JastrowBuilder jb(myComm, targetPtcl, sourcePtcl);
   return jb.buildComponent(cur);
 #else
   APP_ABORT("  eeI is not valid for OHMMS_DIM != 3 ");
   return nullptr;
 #endif
 }

◆ buildComponent()

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

overridevirtual

process a xml node at cur

Implements WaveFunctionComponentBuilder.

Definition at line 47 of file JastrowBuilder.cpp.

References OhmmsAttributeSet::add(), APP_ABORT, qmcplusplus::app_summary(), JastrowBuilder::build_eeI(), JastrowBuilder::buildCounting(), JastrowBuilder::buildkSpace(), JastrowBuilder::buildOneBody(), JastrowBuilder::buildTwoBody(), JastrowBuilder::funcOpt, WaveFunctionComponentBuilder::myNode, JastrowBuilder::nameOpt, OhmmsAttributeSet::put(), JastrowBuilder::resetOptions(), JastrowBuilder::sourceOpt, JastrowBuilder::spinOpt, JastrowBuilder::transformOpt, and JastrowBuilder::typeOpt.

 {
   myNode = cur;
   resetOptions();
   OhmmsAttributeSet oAttrib;
   oAttrib.add(typeOpt, "type");
   oAttrib.add(nameOpt, "name");
   oAttrib.add(funcOpt, "function");
   oAttrib.add(transformOpt, "transform");
   oAttrib.add(sourceOpt, "source");
   oAttrib.add(spinOpt, "spin");
   oAttrib.put(cur);
   if (nameOpt[0] == '0')
   {
     APP_ABORT("  JastrowBuilder::put does not have name!\n");
     return nullptr;
   }
   app_summary() << std::endl;
   app_summary() << "   Jastrow" << std::endl;
   app_summary() << "   -------" << std::endl;
   app_summary() << "    Name: " << nameOpt << "   Type: " << typeOpt << "   Function: " << funcOpt << std::endl;
   app_summary() << std::endl;
 
   if (typeOpt.find("One") < typeOpt.size())
     return buildOneBody(cur);
   else if (typeOpt.find("Two") < typeOpt.size())
     return buildTwoBody(cur);
   else if (typeOpt.find("eeI") < typeOpt.size())
     return build_eeI(cur);
   else if (typeOpt.find("kSpace") < typeOpt.size())
     return buildkSpace(cur);
   else if (typeOpt.find("Counting") < typeOpt.size())
     return buildCounting(cur);
   else
   {
     APP_ABORT("  JastrowBuilder::buildComponent unknown type!\n");
     return nullptr;
   }
 }

◆ buildCounting()

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

private

build number-counting term

Definition at line 87 of file JastrowBuilder.cpp.

References MPIObjectBase::ClassName, OhmmsElementBase::getName(), MPIObjectBase::myComm, JastrowBuilder::ptclPool, JastrowBuilder::sourceOpt, and WaveFunctionComponentBuilder::targetPtcl.

Referenced by JastrowBuilder::buildComponent().

 {
   ReportEngine PRE(ClassName, "addCounting(xmlNodePtr)");
   std::unique_ptr<CountingJastrowBuilder> cjb;
   auto pa_it(ptclPool.find(sourceOpt));
   if (pa_it != ptclPool.end() && sourceOpt != targetPtcl.getName()) // source is not target
     cjb = std::make_unique<CountingJastrowBuilder>(myComm, targetPtcl, *pa_it->second);
   else
     cjb = std::make_unique<CountingJastrowBuilder>(myComm, targetPtcl);
   return cjb->buildComponent(cur);
 }

◆ buildkSpace()

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

private

build k-Space term

Definition at line 99 of file JastrowBuilder.cpp.

References qmcplusplus::app_log(), qmcplusplus::app_warning(), kSpaceJastrowBuilder::buildComponent(), MPIObjectBase::myComm, JastrowBuilder::ptclPool, JastrowBuilder::sourceOpt, and WaveFunctionComponentBuilder::targetPtcl.

Referenced by JastrowBuilder::buildComponent().

 {
   app_log() << "  JastrowBuilder::buildkSpace(xmlNodePtr)" << std::endl;
   auto pa_it(ptclPool.find(sourceOpt));
   if (pa_it == ptclPool.end())
   {
     app_warning() << "  JastrowBuilder::buildkSpace failed. " << sourceOpt << " does not exist" << std::endl;
     return nullptr;
   }
   app_log() << "\n  Using kSpaceJastrowBuilder for reciprocal-space Jastrows" << std::endl;
   kSpaceJastrowBuilder sBuilder(myComm, targetPtcl, *pa_it->second);
   return sBuilder.buildComponent(cur);
 }

◆ buildOneBody()

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

private

build one-body term

Definition at line 113 of file JastrowBuilder.cpp.

References RadialJastrowBuilder::buildComponent(), MPIObjectBase::ClassName, ReportEngine::error(), OhmmsElementBase::getName(), MPIObjectBase::myComm, JastrowBuilder::ptclPool, JastrowBuilder::sourceOpt, and WaveFunctionComponentBuilder::targetPtcl.

Referenced by JastrowBuilder::buildComponent().

 {
   ReportEngine PRE(ClassName, "addOneBody(xmlNodePtr)");
   if (sourceOpt == targetPtcl.getName())
   {
     PRE.error("One-Body Jastrow Function needs a source different from " + targetPtcl.getName() +
               "\nExit JastrowBuilder::buildOneBody.\n");
     return nullptr;
   }
   auto pa_it(ptclPool.find(sourceOpt));
   if (pa_it == ptclPool.end())
   {
     PRE.error("JastrowBuilder::buildOneBody failed. " + sourceOpt + " does not exist.");
     return nullptr;
   }
   //use lowercase, to be handled by parser later
   RadialJastrowBuilder rb(myComm, targetPtcl, *pa_it->second);
   return rb.buildComponent(cur);
 }

◆ buildTwoBody()

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

private

build two-body term

Definition at line 155 of file JastrowBuilder.cpp.

References RadialJastrowBuilder::buildComponent(), MPIObjectBase::ClassName, MPIObjectBase::myComm, and WaveFunctionComponentBuilder::targetPtcl.

Referenced by JastrowBuilder::buildComponent().

 {
   ReportEngine PRE(ClassName, "addTwoBody(xmlNodePtr)");
   RadialJastrowBuilder rb(myComm, targetPtcl);
   return rb.buildComponent(cur);
 }

◆ resetOptions()

void resetOptions ( )

private

reset the options

Definition at line 36 of file JastrowBuilder.cpp.

References JastrowBuilder::funcOpt, OhmmsElementBase::getName(), JastrowBuilder::JastrowType, JastrowBuilder::nameOpt, JastrowBuilder::sourceOpt, JastrowBuilder::spinOpt, WaveFunctionComponentBuilder::targetPtcl, JastrowBuilder::transformOpt, and JastrowBuilder::typeOpt.

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

 {
   JastrowType  = 0;
   nameOpt      = "0";
   typeOpt      = "Two";
   funcOpt      = "any";
   spinOpt      = "yes";
   transformOpt = "no";
   sourceOpt    = targetPtcl.getName();
 }

Member Data Documentation

◆ funcOpt

std::string funcOpt

private

Definition at line 43 of file JastrowBuilder.h.

Referenced by JastrowBuilder::buildComponent(), and JastrowBuilder::resetOptions().

◆ JastrowType

int JastrowType

private

index for the jastrow type: 1, 2, 3

Definition at line 37 of file JastrowBuilder.h.

Referenced by JastrowBuilder::resetOptions().

◆ nameOpt

std::string nameOpt

private

Definition at line 39 of file JastrowBuilder.h.

Referenced by JastrowBuilder::buildComponent(), and JastrowBuilder::resetOptions().

◆ ptclPool

const PSetMap& ptclPool

private

particleset pool to get ParticleSet other than the target

Definition at line 35 of file JastrowBuilder.h.

Referenced by JastrowBuilder::build_eeI(), JastrowBuilder::buildCounting(), JastrowBuilder::buildkSpace(), and JastrowBuilder::buildOneBody().

◆ sourceOpt

std::string sourceOpt

private

Definition at line 49 of file JastrowBuilder.h.

Referenced by JastrowBuilder::build_eeI(), JastrowBuilder::buildComponent(), JastrowBuilder::buildCounting(), JastrowBuilder::buildkSpace(), JastrowBuilder::buildOneBody(), and JastrowBuilder::resetOptions().

◆ spinOpt

std::string spinOpt

private

Definition at line 45 of file JastrowBuilder.h.

Referenced by JastrowBuilder::buildComponent(), and JastrowBuilder::resetOptions().

◆ transformOpt

std::string transformOpt

private

Definition at line 47 of file JastrowBuilder.h.

Referenced by JastrowBuilder::buildComponent(), and JastrowBuilder::resetOptions().

◆ typeOpt

std::string typeOpt

private

Definition at line 41 of file JastrowBuilder.h.

Referenced by JastrowBuilder::buildComponent(), and JastrowBuilder::resetOptions().

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

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

Public Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ JastrowBuilder()

Member Function Documentation

◆ build_eeI()

◆ buildComponent()

◆ buildCounting()

◆ buildkSpace()

◆ buildOneBody()

◆ buildTwoBody()

◆ resetOptions()

Member Data Documentation

◆ funcOpt

◆ JastrowType

◆ nameOpt

◆ ptclPool

◆ sourceOpt

◆ spinOpt

◆ transformOpt

◆ typeOpt