LCAOSpinorBuilder Class Reference

Inheritance diagram for LCAOSpinorBuilder:

Collaboration diagram for LCAOSpinorBuilder:

Public Member Functions
	LCAOSpinorBuilder (ParticleSet &els, ParticleSet &ions, Communicate *comm, xmlNodePtr cur)
	constructor More...
std::unique_ptr< SPOSet >	createSPOSetFromXML (xmlNodePtr cur) override
	creates and returns SpinorSet More...
Public Member Functions inherited from LCAOrbitalBuilder
	LCAOrbitalBuilder (ParticleSet &els, ParticleSet &ions, Communicate *comm, xmlNodePtr cur)
	constructor More...
	~LCAOrbitalBuilder () override
const BasissetMap &	getBasissetMap () const
Public Member Functions inherited from SPOSetBuilder
	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)

Private Member Functions
bool	loadMO (LCAOrbitalSet &up, LCAOrbitalSet &dn, xmlNodePtr cur)
	load the up and down MO sets More...
bool	putFromH5 (LCAOrbitalSet &up, LCAOrbitalSet &dn, xmlNodePtr)
	parse h5 file for spinor info More...

Additional Inherited Members
Public Types inherited from LCAOrbitalBuilder
using	BasisSet_t = LCAOrbitalSet::basis_type
using	BasissetMap = std::map< std::string, std::unique_ptr< BasisSet_t > >
Public Types inherited from SPOSetBuilder
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 Attributes inherited from SPOSetBuilder
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 inherited from LCAOrbitalBuilder
template<int I, int J>
BasisSet_t *	createBasisSet (xmlNodePtr cur)
	create basis set More...
template<int I, int J>
BasisSet_t *	createBasisSetH5 ()
bool	loadMO (LCAOrbitalSet &spo, xmlNodePtr cur)
	Parse the xml file for information on the Dirac determinants. More...
bool	putOccupation (LCAOrbitalSet &spo, xmlNodePtr occ_ptr)
bool	putFromXML (LCAOrbitalSet &spo, xmlNodePtr coeff_ptr)
bool	putFromH5 (LCAOrbitalSet &spo, xmlNodePtr coeff_ptr)
	read data from a hdf5 file More...
bool	putPBCFromH5 (LCAOrbitalSet &spo, xmlNodePtr coeff_ptr)
	read data from a hdf5 file More...
void	LoadFullCoefsFromH5 (hdf_archive &hin, int setVal, PosType &SuperTwist, Matrix< std::complex< RealType >> &Ctemp, bool MultiDet)
void	LoadFullCoefsFromH5 (hdf_archive &hin, int setVal, PosType &SuperTwist, Matrix< RealType > &Creal, bool Multidet)
void	EvalPeriodicImagePhaseFactors (PosType SuperTwist, Vector< RealType, OffloadPinnedAllocator< RealType >> &LocPeriodicImagePhaseFactors, Array< RealType, 2, OffloadPinnedAllocator< RealType >> &LocPeriodicImageDisplacements)
	Periodic Image Phase Factors computation to be determined. More...
void	EvalPeriodicImagePhaseFactors (PosType SuperTwist, Vector< std::complex< RealType >, OffloadPinnedAllocator< std::complex< RealType >>> &LocPeriodicImagePhaseFactors, Array< RealType, 2, OffloadPinnedAllocator< RealType >> &LocPeriodicImageDisplacements)
void	readRealMatrixFromH5 (hdf_archive &hin, const std::string &setname, Matrix< LCAOrbitalBuilder::RealType > &Creal) const
	read matrix from h5 file More...
Protected Member Functions inherited from SPOSetBuilder
virtual std::unique_ptr< SPOSet >	createSPOSet (xmlNodePtr cur, SPOSetInputInfo &input_info)
	create an sposet from a general xml request More...
Protected Attributes inherited from LCAOrbitalBuilder
ParticleSet &	targetPtcl
	target ParticleSet More...
ParticleSet &	sourcePtcl
	source ParticleSet More...
std::map< std::string, std::unique_ptr< BasisSet_t > >	basisset_map_
	localized basis set map More...
bool	cuspCorr
	if true, add cusp correction to orbitals More...
std::string	h5_path
	Path to HDF5 Wavefunction. More...
TinyVector< int, 3 >	PBCImages
	Number of periodic Images for Orbital evaluation. More...
PosType	SuperTwist
	Coordinates Super Twist. More...
Vector< ValueType, OffloadPinnedAllocator< ValueType > >	PeriodicImagePhaseFactors
	Periodic Image Phase Factors. Correspond to the phase from the PBCImages. Computed only once. More...
Array< RealType, 2, OffloadPinnedAllocator< RealType > >	PeriodicImageDisplacements
Tensor< double, 3 >	Lattice
	Store Lattice parameters from HDF5 to use in PeriodicImagePhaseFactors. More...
bool	doCuspCorrection
	Enable cusp correction. More...
std::string	useGPU
	Captured gpu input string. More...
Vector< RealType >	Occ
	occupation number More...
Protected Attributes inherited from SPOSetBuilder
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

Definition at line 26 of file LCAOSpinorBuilder.h.

Constructor & Destructor Documentation

LCAOSpinorBuilder()

LCAOSpinorBuilder	(	ParticleSet &	els,
		ParticleSet &	ions,
		Communicate *	comm,
		xmlNodePtr	cur
	)

constructor

Parameters

els	reference to the electrons
ions	reference to the ions

Derives from LCAOrbitalBuilder, but will require an h5_path to be set

Definition at line 21 of file LCAOSpinorBuilder.cpp.

References Communicate::barrier_and_abort(), MPIObjectBase::ClassName, LCAOrbitalBuilder::h5_path, and MPIObjectBase::myComm.

    : LCAOrbitalBuilder(els, ions, comm, cur)
{
  ClassName = "LCAOSpinorBuilder";

  if (h5_path == "")
    myComm->barrier_and_abort("LCAOSpinorBuilder only works with href");
}

Member Function Documentation

createSPOSetFromXML()

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

overridevirtual

creates and returns SpinorSet

Creates an up and down LCAOrbitalSet calls LCAOSpinorBuilder::loadMO to build up and down from the H5 file registers up and down into a SpinorSet and returns

Reimplemented from LCAOrbitalBuilder.

Definition at line 30 of file LCAOSpinorBuilder.cpp.

References OhmmsAttributeSet::add(), qmcplusplus::app_log(), Communicate::barrier_and_abort(), LCAOrbitalBuilder::basisset_map_, MPIObjectBase::ClassName, LCAOSpinorBuilder::loadMO(), SoaBasisSetBase< T >::makeClone(), MPIObjectBase::myComm, and OhmmsAttributeSet::put().

{
  ReportEngine PRE(ClassName, "createSPO(xmlNodePtr)");
  std::string spo_name(""), optimize("no");
  std::string basisset_name("LCAOBSet");
  size_t norbs(0);
  OhmmsAttributeSet spoAttrib;
  spoAttrib.add(spo_name, "name");
  spoAttrib.add(optimize, "optimize");
  spoAttrib.add(basisset_name, "basisset");
  spoAttrib.add(norbs, "size");
  spoAttrib.put(cur);

  BasisSet_t* myBasisSet = nullptr;
  if (basisset_map_.find(basisset_name) == basisset_map_.end())
    myComm->barrier_and_abort("basisset \"" + basisset_name + "\" cannot be found\n");
  else
    myBasisSet = basisset_map_[basisset_name].get();

  if (optimize == "yes")
    app_log() << "  SPOSet " << spo_name << " is optimizable\n";

  std::unique_ptr<LCAOrbitalSet> upspo =
      std::make_unique<LCAOrbitalSet>(spo_name + "_up", std::unique_ptr<BasisSet_t>(myBasisSet->makeClone()), norbs,
                                      false, false);
  std::unique_ptr<LCAOrbitalSet> dnspo =
      std::make_unique<LCAOrbitalSet>(spo_name + "_dn", std::unique_ptr<BasisSet_t>(myBasisSet->makeClone()), norbs,
                                      false, false);
  loadMO(*upspo, *dnspo, cur);

  //create spinor and register up/dn
  auto spinor_set = std::make_unique<SpinorSet>(spo_name);
  spinor_set->set_spos(std::move(upspo), std::move(dnspo));
  return spinor_set;
}

loadMO()

bool loadMO ( LCAOrbitalSet &  up, LCAOrbitalSet &  dn, xmlNodePtr  cur  )

private

load the up and down MO sets

checks to make sure not PBC and initialize the Occ vector. call putFromH5 to parse the up and down MO coefficients

Definition at line 66 of file LCAOSpinorBuilder.cpp.

References OhmmsAttributeSet::add(), qmcplusplus::app_log(), Communicate::barrier_and_abort(), Communicate::bcast(), LCAOrbitalSet::C, hdf_archive::close(), LCAOrbitalBuilder::h5_path, MPIObjectBase::myComm, hdf_archive::open(), hdf_archive::push(), OhmmsAttributeSet::put(), LCAOSpinorBuilder::putFromH5(), Communicate::rank(), and hdf_archive::read().

Referenced by LCAOSpinorBuilder::createSPOSetFromXML().

{
  bool PBC = false;
  std::string debugc("no");
  OhmmsAttributeSet aAttrib;
  aAttrib.add(debugc, "debug");
  aAttrib.put(cur);

  xmlNodePtr occ_ptr = nullptr;
  cur                = cur->xmlChildrenNode;
  while (cur != nullptr)
  {
    std::string cname((const char*)(cur->name));
    if (cname == "occupation")
    {
      occ_ptr = cur;
    }
    cur = cur->next;
  }

  hdf_archive hin(myComm);
  if (myComm->rank() == 0)
  {
    if (!hin.open(h5_path, H5F_ACC_RDONLY))
      myComm->barrier_and_abort("LCAOSpinorBuilder::loadMO missing or incorrect path to H5 file.");
    hin.push("PBC");
    PBC = false;
    hin.read(PBC, "PBC");
    hin.close();
  }
  myComm->bcast(PBC);
  if (PBC)
    myComm->barrier_and_abort("LCAOSpinorBuilder::loadMO lcao spinors not implemented in PBC");

  bool success = putFromH5(up, dn, occ_ptr);


  if (debugc == "yes")
  {
    app_log() << "UP:  Single-particle orbital coefficients dims=" << up.C->rows() << " x " << up.C->cols()
              << std::endl;
    app_log() << *up.C << std::endl;
    app_log() << "DN:  Single-particle orbital coefficients dims=" << dn.C->rows() << " x " << dn.C->cols()
              << std::endl;
    app_log() << *dn.C << std::endl;
  }
  return success;
}

putFromH5()

bool putFromH5 ( LCAOrbitalSet &  up, LCAOrbitalSet &  dn, xmlNodePtr  occ_ptr  )

private

parse h5 file for spinor info

assumes the h5 file has KPTS_0/eigenset_0(_imag) for the real/imag part of up component of spinor assumes the h5 file as KPTS_0/eigenset_1(_imag) for the real/imag part of dn component of spinor reads the various coefficient matricies and broadcast after this, we have up/dn LCAOrbitalSet that can be registered to the SpinorSet

Definition at line 115 of file LCAOSpinorBuilder.cpp.

References Communicate::barrier_and_abort(), LCAOrbitalSet::C, hdf_archive::close(), Matrix< T, Alloc >::cols(), copy(), LCAOrbitalSet::getBasisSetSize(), SPOSet::getOrbitalSetSize(), LCAOrbitalBuilder::h5_path, MPIObjectBase::myComm, qmcplusplus::n, LCAOrbitalBuilder::Occ, hdf_archive::open(), LCAOrbitalBuilder::putOccupation(), Communicate::rank(), LCAOrbitalBuilder::readRealMatrixFromH5(), Vector< T, Alloc >::resize(), and Matrix< T, Alloc >::rows().

Referenced by LCAOSpinorBuilder::loadMO().

{
#ifdef QMC_COMPLEX
  if (up.getBasisSetSize() == 0 || dn.getBasisSetSize() == 0)
  {
    myComm->barrier_and_abort("LCASpinorBuilder::loadMO  detected ZERO BasisSetSize");
    return false;
  }

  bool success = true;
  hdf_archive hin(myComm);
  if (myComm->rank() == 0)
  {
    if (!hin.open(h5_path, H5F_ACC_RDONLY))
      myComm->barrier_and_abort("LCAOSpinorBuilder::putFromH5 missing or incorrect path to H5 file");

    Matrix<RealType> upReal;
    Matrix<RealType> upImag;
    std::string setname = "/Super_Twist/eigenset_0";
    readRealMatrixFromH5(hin, setname, upReal);
    setname += "_imag";
    readRealMatrixFromH5(hin, setname, upImag);

    assert(upReal.rows() == upImag.rows());
    assert(upReal.cols() == upImag.cols());

    Matrix<ValueType> upTemp(upReal.rows(), upReal.cols());
    for (int i = 0; i < upTemp.rows(); i++)
    {
      for (int j = 0; j < upTemp.cols(); j++)
      {
        upTemp[i][j] = ValueType(upReal[i][j], upImag[i][j]);
      }
    }

    Matrix<RealType> dnReal;
    Matrix<RealType> dnImag;
    setname = "/Super_Twist/eigenset_1";
    readRealMatrixFromH5(hin, setname, dnReal);
    setname += "_imag";
    readRealMatrixFromH5(hin, setname, dnImag);

    assert(dnReal.rows() == dnImag.rows());
    assert(dnReal.cols() == dnImag.cols());

    Matrix<ValueType> dnTemp(dnReal.rows(), dnReal.cols());
    for (int i = 0; i < dnTemp.rows(); i++)
    {
      for (int j = 0; j < dnTemp.cols(); j++)
      {
        dnTemp[i][j] = ValueType(dnReal[i][j], dnImag[i][j]);
      }
    }

    assert(upReal.rows() == dnReal.rows());
    assert(upReal.cols() == dnReal.cols());

    Occ.resize(upReal.rows());
    success = putOccupation(up, occ_ptr);

    int norbs = up.getOrbitalSetSize();

    int n = 0, i = 0;
    while (i < norbs)
    {
      if (Occ[n] > 0.0)
      {
        std::copy(upTemp[n], upTemp[n + 1], (*up.C)[i]);
        std::copy(dnTemp[n], dnTemp[n + 1], (*dn.C)[i]);
        i++;
      }
      n++;
    }

    hin.close();
  }

#ifdef HAVE_MPI
  myComm->comm.broadcast_n(up.C->data(), up.C->size());
  myComm->comm.broadcast_n(dn.C->data(), dn.C->size());
#endif

#else
  myComm->barrier_and_abort("LCAOSpinorBuilder::putFromH5 Must build with QMC_COMPLEX");
#endif

  return success;
}

---

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

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