LatticeGaussianProduct LatticeGaussianProduct Builder with constraints. More...

Inheritance diagram for LatticeGaussianProductBuilder:

Collaboration diagram for LatticeGaussianProductBuilder:

Public Member Functions
	LatticeGaussianProductBuilder (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...

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

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

std::string	nameOpt
	name More...

std::string	typeOpt
	type More...

Vector< RealType >	widthOpt
	function More...

std::string	spinOpt
	spin More...

std::string	transformOpt
	transform More...

std::string	sourceOpt
	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

LatticeGaussianProduct LatticeGaussianProduct Builder with constraints.

Definition at line 23 of file LatticeGaussianProductBuilder.h.

Constructor & Destructor Documentation

◆ LatticeGaussianProductBuilder()

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

Definition at line 21 of file LatticeGaussianProductBuilder.cpp.

22 : WaveFunctionComponentBuilder(comm, p), ptclPool(psets)

23 {}

qmcplusplus::WaveFunctionComponentBuilder::WaveFunctionComponentBuilder

WaveFunctionComponentBuilder(Communicate *comm, ParticleSet &p)

constructor

Definition: WaveFunctionComponentBuilder.h:84

qmcplusplus::LatticeGaussianProductBuilder::ptclPool

const PSetMap & ptclPool

particleset pool to get ParticleSet other than the target

Definition: LatticeGaussianProductBuilder.h:32

qmcplusplus::comm

Communicate * comm

Definition: test_EstimatorManagerNew.cpp:50

Member Function Documentation

◆ buildComponent()

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

overridevirtual

process a xml node at cur

Implements WaveFunctionComponentBuilder.

Definition at line 25 of file LatticeGaussianProductBuilder.cpp.

References OhmmsAttributeSet::add(), qmcplusplus::app_error(), qmcplusplus::app_warning(), ParticleSet::getTotalNum(), LatticeGaussianProductBuilder::nameOpt, LatticeGaussianProductBuilder::ptclPool, OhmmsAttributeSet::put(), Vector< T, Alloc >::resize(), LatticeGaussianProductBuilder::sourceOpt, WaveFunctionComponentBuilder::targetPtcl, and LatticeGaussianProductBuilder::widthOpt.

Referenced by qmcplusplus::TEST_CASE().

 {
   ParticleSet& p = targetPtcl;
   // initialize widths to zero; if no user input, then abort
   widthOpt.resize(targetPtcl.getTotalNum(), 0);
   OhmmsAttributeSet oAttrib;
   oAttrib.add(sourceOpt, "source");
   oAttrib.add(nameOpt, "name");
   oAttrib.add(widthOpt, "width");
   oAttrib.put(cur);
   if (nameOpt == "")
   {
     app_warning() << "  LatticeGaussianProductBuilder::put does not have name " << std::endl;
   }
 
   auto pa_it(ptclPool.find(sourceOpt));
   if (pa_it == ptclPool.end())
   {
     app_error() << "Could not find source ParticleSet " << sourceOpt << " for ion wave function.\n";
   }
   auto& sourcePtcl = *pa_it->second;
   auto orb         = std::make_unique<LatticeGaussianProduct>(sourcePtcl, targetPtcl);
   orb->ParticleAlpha.resize(targetPtcl.getTotalNum());
   orb->ParticleCenter.resize(targetPtcl.getTotalNum());
   int num_nonzero = 0;
   for (int iat = 0; iat < p.getTotalNum(); iat++)
   {
     RealType w = widthOpt[iat];
     if (w > 0.0)
     {
       orb->ParticleCenter[iat] = num_nonzero++;
       orb->ParticleAlpha[iat]  = 0.5 / (w * w);
     }
     else
     {
       orb->ParticleCenter[iat] = -1;
       orb->ParticleAlpha[iat]  = 0.0;
     }
   }
   if (num_nonzero != sourcePtcl.getTotalNum())
   {
     app_error() << "  The number of nonzero widths should be the same as the number of\n"
                 << "  centers for the ionwf.\n";
     abort();
   }
   assert(num_nonzero == sourcePtcl.getTotalNum());
   return orb;
 }

◆ resetOptions()

void resetOptions ( )

private

reset the options

Member Data Documentation

◆ LatticeGaussianProductType

int LatticeGaussianProductType

private

index for the jastrow type: 1, 2, 3

Definition at line 34 of file LatticeGaussianProductBuilder.h.

◆ nameOpt

std::string nameOpt

private

name

Definition at line 36 of file LatticeGaussianProductBuilder.h.

Referenced by LatticeGaussianProductBuilder::buildComponent().

◆ ptclPool

const PSetMap& ptclPool

private

particleset pool to get ParticleSet other than the target

Definition at line 32 of file LatticeGaussianProductBuilder.h.

Referenced by LatticeGaussianProductBuilder::buildComponent().

◆ sourceOpt

std::string sourceOpt

private

source

Definition at line 46 of file LatticeGaussianProductBuilder.h.

Referenced by LatticeGaussianProductBuilder::buildComponent().

◆ spinOpt

std::string spinOpt

private

spin

Definition at line 42 of file LatticeGaussianProductBuilder.h.

◆ transformOpt

std::string transformOpt

private

transform

Definition at line 44 of file LatticeGaussianProductBuilder.h.

◆ typeOpt

std::string typeOpt

private

type

Definition at line 38 of file LatticeGaussianProductBuilder.h.

◆ widthOpt

Vector<RealType> widthOpt

private

function

Definition at line 40 of file LatticeGaussianProductBuilder.h.

Referenced by LatticeGaussianProductBuilder::buildComponent().

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

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

Public Member Functions

Private Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ LatticeGaussianProductBuilder()

Member Function Documentation

◆ buildComponent()

◆ resetOptions()

Member Data Documentation

◆ LatticeGaussianProductType

◆ nameOpt

◆ ptclPool

◆ sourceOpt

◆ spinOpt

◆ transformOpt

◆ typeOpt

◆ widthOpt