Builder classes to add WaveFunctionComponent to a TrialWaveFunction. More...

Classes
class	AGPDeterminantBuilder
	An abstract class for wave function builders. More...

Detailed Description

Builder classes to add WaveFunctionComponent to a TrialWaveFunction.

Builder classes to build WaveFunctionComponent.

Class Documentation

◆ qmcplusplus::AGPDeterminantBuilder

class qmcplusplus::AGPDeterminantBuilder

An abstract class for wave function builders.

Definition at line 31 of file AGPDeterminantBuilder.h.

Inheritance diagram for AGPDeterminantBuilder:

Collaboration diagram for AGPDeterminantBuilder:

Public Member Functions
	AGPDeterminantBuilder (Communicate *comm, ParticleSet &els, const PSetMap &pset)

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)

Protected Member Functions
template<typename BasisBuilderT >
bool	createAGP (BasisBuilderT *abuilder, xmlNodePtr cur)

Protected Attributes
const PSetMap &	ptclPool
	reference to a PSetMap More...

std::unique_ptr< SPOSetBuilderFactory >	mySPOSetBuilderFactory
	basiset Factory More...

std::unique_ptr< AGPDeterminant >	agpDet
	AGPDeterminant. More...

std::string	funcOpt

std::string	transformOpt

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...

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...

Constructor & Destructor Documentation

◆ AGPDeterminantBuilder()

AGPDeterminantBuilder	(	Communicate *	comm,
		ParticleSet &	els,
		const PSetMap &	pset
	)

Definition at line 25 of file AGPDeterminantBuilder.cpp.

26 : WaveFunctionComponentBuilder(comm, els), ptclPool(pset)

27 {}

qmcplusplus::AGPDeterminantBuilder::ptclPool

const PSetMap & ptclPool

reference to a PSetMap

Definition: AGPDeterminantBuilder.h:41

qmcplusplus::WaveFunctionComponentBuilder::WaveFunctionComponentBuilder

WaveFunctionComponentBuilder(Communicate *comm, ParticleSet &p)

constructor

Definition: WaveFunctionComponentBuilder.h:84

qmcplusplus::pset

auto & pset

Definition: test_EstimatorManagerNew.cpp:62

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 95 of file AGPDeterminantBuilder.cpp.

References OhmmsAttributeSet::add(), AGPDeterminantBuilder::agpDet, APP_ABORT, qmcplusplus::app_log(), ParticleSet::first(), AGPDeterminantBuilder::funcOpt, getNodeName(), ParticleSet::groups(), MPIObjectBase::myComm, AGPDeterminantBuilder::mySPOSetBuilderFactory, AGPDeterminantBuilder::ptclPool, OhmmsAttributeSet::put(), BasisSetBase< T >::resize(), WaveFunctionComponentBuilder::targetPtcl, and AGPDeterminantBuilder::transformOpt.

 {
   if (agpDet)
   {
     APP_ABORT("  AGPDeterminantBuilder::put exits. AGPDeterminant has been already created.\n");
     return std::unique_ptr<AGPDeterminant>();
   }
   app_log() << "  AGPDeterminantBuilder Creating AGPDeterminant." << std::endl;
   xmlNodePtr curRoot = cur;
   bool success       = true;
   std::string tname;
   xmlNodePtr cPtr = NULL;
   xmlNodePtr uPtr = NULL;
   OhmmsAttributeSet oAttrib;
   oAttrib.add(funcOpt, "function");
   oAttrib.add(transformOpt, "transform");
   oAttrib.put(cur);
   cur = cur->children;
   while (cur != NULL)
   {
     std::string cname(getNodeName(cur));
     if (cname.find("coeff") < cname.size())
     {
       cPtr = cur;
     }
     else if (cname.find("un") < cname.size())
     {
       uPtr = cur;
     }
     cur = cur->next;
   }
   if (cPtr == NULL)
   {
     std::ostringstream err_msg;
     err_msg << "  AGPDeterminantBuilder::put Cannot create AGPDeterminant." << std::endl
             << "    Missing <coefficients/>" << std::endl;
     APP_ABORT(err_msg.str());
     return nullptr;
   }
   if (!mySPOSetBuilderFactory)
   {
     mySPOSetBuilderFactory = std::make_unique<SPOSetBuilderFactory>(myComm, targetPtcl, ptclPool);
     mySPOSetBuilderFactory->createSPOSetBuilder(curRoot);
   }
   // mmorales: this needs to be fixed after changes to BasisSetfactory
   //    BasisSetBase<RealType>* myBasisSet=mySPOSetBuilderFactory->getBasisSet();
   BasisSetBase<RealType>* myBasisSet = 0; //=mySPOSetBuilderFactory->getBasisSet();
   int nup = targetPtcl.first(1), ndown = 0;
   if (targetPtcl.groups() > 1)
     ndown = targetPtcl.first(2) - nup;
   myBasisSet->resize(nup + ndown);
   agpDet = std::make_unique<AGPDeterminant>(myBasisSet);
   agpDet->resize(nup, ndown);
   //set Lambda: possible to move to AGPDeterminant
   int offset      = 1;
   xmlNodePtr tcur = cPtr->xmlChildrenNode;
   while (tcur != NULL)
   {
     if (xmlStrEqual(tcur->name, (const xmlChar*)"lambda"))
     {
       int i                                  = atoi((const char*)(xmlGetProp(tcur, (const xmlChar*)"i")));
       int j                                  = atoi((const char*)(xmlGetProp(tcur, (const xmlChar*)"j")));
       double c                               = atof((const char*)(xmlGetProp(tcur, (const xmlChar*)"c")));
       agpDet->Lambda(i - offset, j - offset) = c;
       if (i != j)
       {
         agpDet->Lambda(j - offset, i - offset) = c;
       }
     }
     tcur = tcur->next;
   }
   if (uPtr != NULL)
   {
     tcur = uPtr->xmlChildrenNode;
     while (tcur != NULL)
     {
       if (xmlStrEqual(tcur->name, (const xmlChar*)"lambda"))
       {
         int i                                    = atoi((const char*)(xmlGetProp(tcur, (const xmlChar*)"i")));
         int j                                    = atoi((const char*)(xmlGetProp(tcur, (const xmlChar*)"j")));
         double c                                 = atof((const char*)(xmlGetProp(tcur, (const xmlChar*)"c")));
         agpDet->LambdaUP(j - offset, i - offset) = c;
       }
       tcur = tcur->next;
     }
     app_log() << "  AGPDeterminantBuilder::put Coefficients for the unpaired electrons " << std::endl;
     app_log() << agpDet->LambdaUP << std::endl;
   }
   if (agpDet)
     return std::move(agpDet);
 
   APP_ABORT("failed to create an AGP determinant!\n");
   return nullptr;
 }

◆ createAGP()

bool createAGP	(	BasisBuilderT *	abuilder,
		xmlNodePtr	cur
	)

protected

Definition at line 30 of file AGPDeterminantBuilder.cpp.

References AGPDeterminantBuilder::agpDet, qmcplusplus::app_log(), castXMLCharToChar(), ParticleSet::first(), ParticleSet::groups(), and WaveFunctionComponentBuilder::targetPtcl.

 {
   bool spinpolarized                             = false;
   typename BasisBuilderT::BasisSetType* basisSet = 0;
   cur                                            = cur->xmlChildrenNode;
   while (cur != NULL)
   {
     std::string cname(castXMLCharToChar(cur->name));
     if (cname == "coefficient" || cname == "coefficients")
     {
       if (agpDet == nullptr)
       {
         int nup = targetPtcl.first(1), ndown = 0;
         if (targetPtcl.groups() > 1)
           ndown = targetPtcl.first(2) - nup;
         basisSet->resize(nup + ndown);
         agpDet = std::make_unique<AGPDeterminant>(basisSet);
         agpDet->resize(nup, ndown);
       }
       int offset      = 1;
       xmlNodePtr tcur = cur->xmlChildrenNode;
       while (tcur != NULL)
       {
         if (xmlStrEqual(tcur->name, (const xmlChar*)"lambda"))
         {
           int i                                  = atoi((const char*)(xmlGetProp(tcur, (const xmlChar*)"i")));
           int j                                  = atoi((const char*)(xmlGetProp(tcur, (const xmlChar*)"j")));
           double c                               = atof((const char*)(xmlGetProp(tcur, (const xmlChar*)"c")));
           agpDet->Lambda(i - offset, j - offset) = c;
           if (i != j)
           {
             agpDet->Lambda(j - offset, i - offset) = c;
           }
         }
         tcur = tcur->next;
       }
     }
     else if (cname == "unpaired")
     {
       spinpolarized   = true;
       int offset      = 1;
       xmlNodePtr tcur = cur->xmlChildrenNode;
       while (tcur != NULL)
       {
         if (xmlStrEqual(tcur->name, (const xmlChar*)"lambda"))
         {
           int i                                    = atoi((const char*)(xmlGetProp(tcur, (const xmlChar*)"i")));
           int j                                    = atoi((const char*)(xmlGetProp(tcur, (const xmlChar*)"j")));
           double c                                 = atof((const char*)(xmlGetProp(tcur, (const xmlChar*)"c")));
           agpDet->LambdaUP(j - offset, i - offset) = c;
         }
         tcur = tcur->next;
       }
     }
     cur = cur->next;
   }
   //app_log() << agpDet->Lambda << std::endl;
   if (spinpolarized)
   {
     app_log() << "  Coefficients for the unpaired electrons " << std::endl;
     app_log() << agpDet->LambdaUP << std::endl;
   }
   return true;
 }

Member Data Documentation

◆ agpDet

std::unique_ptr<AGPDeterminant> agpDet

protected

AGPDeterminant.

Definition at line 45 of file AGPDeterminantBuilder.h.

Referenced by AGPDeterminantBuilder::buildComponent(), and AGPDeterminantBuilder::createAGP().

◆ funcOpt

std::string funcOpt

protected

Definition at line 46 of file AGPDeterminantBuilder.h.

Referenced by AGPDeterminantBuilder::buildComponent().

◆ mySPOSetBuilderFactory

std::unique_ptr<SPOSetBuilderFactory> mySPOSetBuilderFactory

protected

basiset Factory

Definition at line 43 of file AGPDeterminantBuilder.h.

Referenced by AGPDeterminantBuilder::buildComponent().

◆ ptclPool

const PSetMap& ptclPool

protected

reference to a PSetMap

Definition at line 41 of file AGPDeterminantBuilder.h.

Referenced by AGPDeterminantBuilder::buildComponent().

◆ transformOpt

std::string transformOpt

protected

Definition at line 47 of file AGPDeterminantBuilder.h.

Referenced by AGPDeterminantBuilder::buildComponent().

Classes

Detailed Description

Class Documentation

◆ qmcplusplus::AGPDeterminantBuilder

Public Member Functions

Protected Member Functions

Protected Attributes

Additional Inherited Members

Constructor & Destructor Documentation

◆ AGPDeterminantBuilder()

Member Function Documentation

◆ buildComponent()

◆ createAGP()

Member Data Documentation

◆ agpDet

◆ funcOpt

◆ mySPOSetBuilderFactory

◆ ptclPool

◆ transformOpt