SPOSetBuilder Class Reference

base class for the real SPOSet builder More...

Inheritance diagram for SPOSetBuilder:

Collaboration diagram for SPOSetBuilder:

Public Types
using	indices_t = std::vector< int >
using	energies_t = std::vector< RealType >
Public Types inherited from QMCTraits
enum	{ DIM = OHMMS_DIM, DIM_VGL = OHMMS_DIM + 2 }
using	QTBase = QMCTypes< OHMMS_PRECISION, DIM >
using	QTFull = QMCTypes< OHMMS_PRECISION_FULL, DIM >
using	RealType = QTBase::RealType
using	ComplexType = QTBase::ComplexType
using	ValueType = QTBase::ValueType
using	PosType = QTBase::PosType
using	GradType = QTBase::GradType
using	TensorType = QTBase::TensorType
using	IndexType = OHMMS_INDEXTYPE
	define other types More...
using	FullPrecRealType = QTFull::RealType
using	FullPrecValueType = QTFull::ValueType
using	PropertySetType = RecordNamedProperty< FullPrecRealType >
	define PropertyList_t More...
using	PtclGrpIndexes = std::vector< std::pair< int, int > >
Public Types inherited from MPIObjectBase
using	mpi_comm_type = Communicate::mpi_comm_type

Public Member Functions
	SPOSetBuilder (const std::string &type_name, Communicate *comm)
virtual	~SPOSetBuilder ()
void	reserve_states (int nsets=1)
	reserve space for states (usually only one set, multiple for e.g. spin dependent einspline) More...
void	modify_states (int index=0)
	allow modification of state information More...
void	clear_states (int index=0)
	clear state information More...
std::unique_ptr< SPOSet >	createSPOSet (xmlNodePtr cur)
	create an sposet from xml and save the resulting SPOSet More...
std::unique_ptr< SPOSet >	createRotatedSPOSet (xmlNodePtr cur)
	create orbital rotation transformation from xml and save the resulting SPOSet More...
const std::string &	getTypeName () const
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
bool	legacy
	whether implementation conforms only to legacy standard More...
std::vector< std::unique_ptr< SPOSetInfo > >	states
	state info of all possible states available in the basis More...

Protected Member Functions
virtual std::unique_ptr< SPOSet >	createSPOSetFromXML (xmlNodePtr cur)=0
	create an sposet from xml (legacy) More...
virtual std::unique_ptr< SPOSet >	createSPOSet (xmlNodePtr cur, SPOSetInputInfo &input_info)
	create an sposet from a general xml request More...

Protected Attributes
const std::string	type_name_
	type name of the SPO objects built by this builder. 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

base class for the real SPOSet builder

Warning

{ We have not quite figured out how to use real/complex efficiently. There are three cases we have to deal with

• real basis functions and real coefficients
• real basis functions and complex coefficients
• complex basis functions and complex coefficients For now, we decide to keep both real and complex basis sets and expect the user classes { KNOW} what they need to use. }

Definition at line 47 of file SPOSetBuilder.h.

Member Typedef Documentation

energies_t

using energies_t = std::vector<RealType>

Definition at line 51 of file SPOSetBuilder.h.

indices_t

using indices_t = std::vector<int>

Definition at line 50 of file SPOSetBuilder.h.

Constructor & Destructor Documentation

SPOSetBuilder()

SPOSetBuilder	(	const std::string &	type_name,
		Communicate *	comm
	)

Definition at line 22 of file SPOSetBuilder.cpp.

References SPOSetBuilder::reserve_states().

    : MPIObjectBase(comm), legacy(true), type_name_(type_name)
{
  reserve_states();
}

~SPOSetBuilder()

virtual ~SPOSetBuilder ( )

inlinevirtual

Definition at line 60 of file SPOSetBuilder.h.

{}

Member Function Documentation

clear_states()

void clear_states ( int  index = 0 )

inline

clear state information

Definition at line 69 of file SPOSetBuilder.h.

References SPOSetBuilder::states.

Referenced by BsplineReader::create_spline_set(), and SHOSetBuilder::update_basis_states().

{ states[index]->clear(); }

createRotatedSPOSet()

std::unique_ptr< SPOSet > createRotatedSPOSet

(

xmlNodePtr

cur

)

create orbital rotation transformation from xml and save the resulting SPOSet

Definition at line 127 of file SPOSetBuilder.cpp.

References OhmmsAttributeSet::add(), Communicate::barrier_and_abort(), SPOSetBuilder::createSPOSet(), MPIObjectBase::myComm, processChildren(), OhmmsAttributeSet::put(), and putContent().

{
  std::string spo_object_name;
  std::string method;
  OhmmsAttributeSet attrib;
  attrib.add(spo_object_name, "name");
  attrib.add(method, "method", {"global", "history"});
  attrib.put(cur);

  std::unique_ptr<SPOSet> sposet;
  processChildren(cur, [&](const std::string& cname, const xmlNodePtr element) {
    if (cname == "sposet")
    {
      sposet = createSPOSet(element);
    }
  });

  if (!sposet)
    myComm->barrier_and_abort("Rotated SPO needs an SPOset");

  if (!sposet->isRotationSupported())
    myComm->barrier_and_abort("Orbital rotation not supported with '" + sposet->getName() + "' of type '" +
                              sposet->getClassName() + "'.");

  sposet->storeParamsBeforeRotation();
  auto rot_spo = std::make_unique<RotatedSPOs>(spo_object_name, std::move(sposet));

  if (method == "history")
    rot_spo->set_use_global_rotation(false);

  processChildren(cur, [&](const std::string& cname, const xmlNodePtr element) {
    if (cname == "opt_vars")
    {
      std::vector<RealType> params;
      putContent(params, element);
      rot_spo->setRotationParameters(params);
    }
  });
  return rot_spo;
}

createSPOSet() [1/2]

std::unique_ptr< SPOSet > createSPOSet

(

xmlNodePtr

cur

)

create an sposet from xml and save the resulting SPOSet

Definition at line 45 of file SPOSetBuilder.cpp.

References OhmmsAttributeSet::add(), qmcplusplus::app_log(), qmcplusplus::app_summary(), qmcplusplus::app_warning(), Communicate::barrier_and_abort(), MPIObjectBase::ClassName, SPOSetBuilder::createSPOSetFromXML(), SPOSetBuilder::legacy, SPOSetInputInfo::legacy_request, MPIObjectBase::myComm, OhmmsAttributeSet::put(), putContent(), and SPOSetBuilder::type_name_.

Referenced by SPOSetBuilder::createRotatedSPOSet(), and qmcplusplus::TEST_CASE().

{
  std::string spo_object_name;
  std::string optimize("no");

  OhmmsAttributeSet attrib;
  attrib.add(spo_object_name, "id");
  attrib.add(spo_object_name, "name");
  attrib.add(optimize, "optimize");
  attrib.put(cur);

  app_summary() << std::endl;
  app_summary() << "     Single particle orbitals (SPO)" << std::endl;
  app_summary() << "     ------------------------------" << std::endl;
  app_summary() << "      Name: " << spo_object_name << "   Type: " << type_name_
                << "   Builder class name: " << ClassName << std::endl;
  app_summary() << std::endl;

  if (spo_object_name.empty())
    myComm->barrier_and_abort("SPOSet object \"name\" attribute not given in the input!");

  // read specialized sposet construction requests
  //   and translate them into a set of orbital indices
  SPOSetInputInfo input_info(cur);

  // process general sposet construction requests
  //   and preserve legacy interface
  std::unique_ptr<SPOSet> sposet;

  try
  {
    if (legacy && input_info.legacy_request)
      sposet = createSPOSetFromXML(cur);
    else
      sposet = createSPOSet(cur, input_info);
  }
  catch (const UniformCommunicateError& ue)
  {
    myComm->barrier_and_abort(ue.what());
  }

  if (!sposet)
    myComm->barrier_and_abort("SPOSetBuilder::createSPOSet sposet creation failed");

  if (optimize == "rotation" || optimize == "yes")
  {
    app_warning() << "Specifying orbital rotation via optimize tag is deprecated. Use the rotated_spo element instead"
      << std::endl;

    sposet->storeParamsBeforeRotation();
    // create sposet with rotation
    auto& sposet_ref = *sposet;
    app_log() << "  SPOSet " << sposet_ref.getName() << " is optimizable\n";
    if (!sposet_ref.isRotationSupported())
      myComm->barrier_and_abort("Orbital rotation not supported with '" + sposet_ref.getName() + "' of type '" +
                                sposet_ref.getClassName() + "'.");
    auto rot_spo    = std::make_unique<RotatedSPOs>(sposet_ref.getName(), std::move(sposet));
    xmlNodePtr tcur = cur->xmlChildrenNode;
    while (tcur != NULL)
    {
      std::string cname((const char*)(tcur->name));
      if (cname == "opt_vars")
      {
        std::vector<RealType> params;
        putContent(params, tcur);
        rot_spo->setRotationParameters(params);
      }
      tcur = tcur->next;
    }
    sposet = std::move(rot_spo);
  }

  if (sposet->getName().empty())
    app_warning() << "SPOSet object doesn't have a name." << std::endl;
  if (!spo_object_name.empty() && sposet->getName() != spo_object_name)
    app_warning() << "SPOSet object name mismatched! input name: " << spo_object_name
                  << "   object name: " << sposet->getName() << std::endl;

  sposet->checkObject();
  return sposet;
}

createSPOSet() [2/2]

std::unique_ptr< SPOSet > createSPOSet ( xmlNodePtr  cur, SPOSetInputInfo &  input_info  )

protectedvirtual

create an sposet from a general xml request

Reimplemented in EinsplineSetBuilder, CompositeSPOSetBuilder, and SHOSetBuilder.

Definition at line 38 of file SPOSetBuilder.cpp.

References Communicate::barrier_and_abort(), and MPIObjectBase::myComm.

{
  myComm->barrier_and_abort("BasisSetBase::createSPOSet(cur,input_info) has not been implemented");
  return 0;
}

createSPOSetFromXML()

virtual std::unique_ptr<SPOSet> createSPOSetFromXML ( xmlNodePtr  cur )

protectedpure virtual

create an sposet from xml (legacy)

Implemented in EinsplineSetBuilder, CompositeSPOSetBuilder, PWOrbitalSetBuilder, SHOSetBuilder, EinsplineSpinorSetBuilder, LCAOrbitalBuilder, LCAOSpinorBuilder, and FreeOrbitalBuilder.

Referenced by SPOSetBuilder::createSPOSet().

getTypeName()

const std::string& getTypeName ( ) const

inline

Definition at line 77 of file SPOSetBuilder.h.

References SPOSetBuilder::type_name_.

{ return type_name_; }

modify_states()

void modify_states ( int  index = 0 )

inline

allow modification of state information

Definition at line 66 of file SPOSetBuilder.h.

References SPOSetBuilder::states.

{ states[index]->modify(); }

reserve_states()

void reserve_states

(

int

nsets = 1

)

reserve space for states (usually only one set, multiple for e.g. spin dependent einspline)

Definition at line 29 of file SPOSetBuilder.cpp.

References qmcplusplus::Units::time::s, and SPOSetBuilder::states.

Referenced by SPOSetBuilder::SPOSetBuilder().

{
  int sets_needed = nsets - states.size();
  if (sets_needed > 0)
    for (int s = 0; s < sets_needed; ++s)
      states.push_back(std::make_unique<SPOSetInfo>());
}

Member Data Documentation

legacy

bool legacy

whether implementation conforms only to legacy standard

Definition at line 54 of file SPOSetBuilder.h.

Referenced by SPOSetBuilder::createSPOSet(), and SHOSetBuilder::SHOSetBuilder().

states

std::vector<std::unique_ptr<SPOSetInfo> > states

state info of all possible states available in the basis

Definition at line 57 of file SPOSetBuilder.h.

Referenced by SPOSetBuilder::clear_states(), BsplineReader::create_spline_set(), SHOSetBuilder::createSPOSet(), EinsplineSpinorSetBuilder::createSPOSetFromXML(), EinsplineSetBuilder::EinsplineSetBuilder(), SPOSetBuilder::modify_states(), SPOSetBuilder::reserve_states(), and SHOSetBuilder::update_basis_states().

type_name_

const std::string type_name_

protected

type name of the SPO objects built by this builder.

Definition at line 87 of file SPOSetBuilder.h.

Referenced by SPOSetBuilder::createSPOSet(), and SPOSetBuilder::getTypeName().

---

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

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