EinsplineSpinorSetBuilder Class Reference

Inheritance diagram for EinsplineSpinorSetBuilder:

Collaboration diagram for EinsplineSpinorSetBuilder:

Public Member Functions
	EinsplineSpinorSetBuilder (ParticleSet &p, const PSetMap &psets, Communicate *comm, xmlNodePtr cur)
	constructor More...
	~EinsplineSpinorSetBuilder () override
	destructor More...
std::unique_ptr< SPOSet >	createSPOSetFromXML (xmlNodePtr cur) override
	initialize the Antisymmetric wave function for electrons More...
Public Member Functions inherited from EinsplineSetBuilder
	EinsplineSetBuilder (ParticleSet &p, const PSetMap &psets, Communicate *comm, xmlNodePtr cur)
	constructor More...
	~EinsplineSetBuilder () override
	destructor More...
std::unique_ptr< SPOSet >	createSPOSet (xmlNodePtr cur, SPOSetInputInfo &input_info) override
	initialize with the existing SPOSet More...
bool	ReadOrbitalInfo (bool skipChecks=false)
bool	ReadOrbitalInfo_ESHDF (bool skipChecks=false)
void	BroadcastOrbitalInfo ()
bool	CheckLattice ()
bool	ReadGvectors_ESHDF ()
	read gvectors for each twist More...
bool	TwistPair (PosType a, PosType b) const
void	TileIons ()
void	OccupyBands (int spin, int sortBands, int numOrbs, bool skipChecks=false)
void	OccupyBands_ESHDF (int spin, int sortBands, int numOrbs)
std::string	OrbitalPath (int ti, int bi)
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 Types
using	PSetMap = std::map< std::string, const std::unique_ptr< ParticleSet > >

Additional Inherited Members
Public Types inherited from EinsplineSetBuilder
enum	FormatType { QMCPACK, ESHDF }
using	PSetMap = std::map< std::string, const std::unique_ptr< ParticleSet > >
using	UnitCellType = CrystalLattice< ParticleSet::Scalar_t, DIM >
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 EinsplineSetBuilder
const PSetMap &	ParticleSets
	reference to the particleset pool More...
ParticleSet &	TargetPtcl
	quantum particle set More...
ParticleSet *	SourcePtcl
	ionic system More...
std::vector< std::unique_ptr< std::vector< BandInfo > > >	FullBands
	Helper vector for sorting bands. More...
std::unique_ptr< BsplineReader >	MixedSplineReader
	reader to use BsplineReader More...
bool	HaveOrbDerivs
	This is true if we have the orbital derivatives w.r.t. the ion positions. More...
xmlNodePtr	XMLRoot
	root XML node with href, sort, tilematrix, twistnum, source, precision,truncate,version More...
std::map< H5OrbSet, SPOSet *, H5OrbSet >	SPOSetMap
hdf_archive	H5File
std::filesystem::path	H5FileName
FormatType	Format
TinyVector< int, 3 >	Version
std::string	parameterGroup
std::string	ionsGroup
std::string	eigenstatesGroup
std::vector< int >	Occ
Tensor< double, OHMMS_DIM >	Lattice
Tensor< double, OHMMS_DIM >	RecipLattice
Tensor< double, OHMMS_DIM >	LatticeInv
Tensor< double, OHMMS_DIM >	SuperLattice
Tensor< double, OHMMS_DIM >	GGt
UnitCellType	SuperCell
UnitCellType	PrimCell
UnitCellType	PrimCellInv
int	NumBands
int	NumElectrons
int	NumSpins
int	NumTwists
int	MaxNumGvecs
double	MeshFactor
RealType	MatchingTol
TinyVector< int, 3 >	MeshSize
std::vector< std::vector< TinyVector< int, 3 > > >	Gvecs
Vector< int >	IonTypes
Vector< TinyVector< double, OHMMS_DIM > >	IonPos
std::vector< int >	Super2Prim
int	twist_num_
std::vector< TinyVector< double, OHMMS_DIM > >	primcell_kpoints
Tensor< int, OHMMS_DIM >	TileMatrix
std::vector< TinyVector< int, OHMMS_DIM > >	UseTwists
std::vector< int >	IncludeTwists
std::vector< int >	DistinctTwists
bool	use_real_splines_
	if false, splines are conceptually complex valued More...
int	NumDistinctOrbitals
std::vector< bool >	MakeTwoCopies
std::map< TinyVector< int, OHMMS_DIM >, int, Int3less >	TwistMap
struct qmcplusplus::EinsplineSetBuilder::CenterInfo	AtomicCentersInfo
int	LastSpinSet
int	NumOrbitalsRead
std::string	occ_format
int	particle_hole_pairs
bool	makeRotations
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 EinsplineSetBuilder
void	bcastSortBands (int splin, int N, bool root)
	broadcast SortBands More...
void	set_metadata (int numOrbs, int twist_num_inp, const TinyVector< double, OHMMS_DIM > &twist_inp, bool skipChecks=false)
	a specific but clean code path in createSPOSetFromXML, for PBC, double, ESHDF More...
void	AnalyzeTwists2 (const int twist_num_inp, const TinyVector< double, OHMMS_DIM > &twist_inp)
	analyze twists of orbitals in h5 and determinine twist_num_ 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...
Static Protected Attributes inherited from EinsplineSetBuilder
static constexpr int	TWISTNUM_NO_INPUT = -9999
	twistnum_inp == -9999 to indicate no given input after parsing XML More...
static constexpr double	TWIST_NO_INPUT = -9999
	twist_inp[i] <= -9999 to indicate no given input after parsing XML More...

Detailed Description

Definition at line 29 of file EinsplineSpinorSetBuilder.h.

Member Typedef Documentation

PSetMap

using PSetMap = std::map<std::string, const std::unique_ptr<ParticleSet> >

private

Definition at line 31 of file EinsplineSpinorSetBuilder.h.

Constructor & Destructor Documentation

EinsplineSpinorSetBuilder()

EinsplineSpinorSetBuilder ( ParticleSet &  p, const PSetMap &  psets, Communicate *  comm, xmlNodePtr  cur  )

inline

constructor

Definition at line 35 of file EinsplineSpinorSetBuilder.h.

      : EinsplineSetBuilder(p, psets, comm, cur){};

~EinsplineSpinorSetBuilder()

~EinsplineSpinorSetBuilder ( )

inlineoverride

destructor

Definition at line 39 of file EinsplineSpinorSetBuilder.h.

{};

Member Function Documentation

createSPOSetFromXML()

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

overridevirtual

initialize the Antisymmetric wave function for electrons

Parameters

cur	the current xml node

Reimplemented from EinsplineSetBuilder.

Definition at line 31 of file EinsplineSpinorSetBuilder.cpp.

References OhmmsAttributeSet::add(), qmcplusplus::app_warning(), Communicate::barrier_and_abort(), EinsplineSetBuilder::bcastSortBands(), qmcplusplus::createBsplineComplex(), qmcplusplus::createBsplineReal(), qmcplusplus::createGlobalTimer(), DELETED, EinsplineSetBuilder::FullBands, ParticleSet::get(), EinsplineSetBuilder::H5FileName, EinsplineSetBuilder::MeshFactor, EinsplineSetBuilder::MixedSplineReader, MPIObjectBase::myComm, MPIObjectBase::myName, EinsplineSetBuilder::NumDistinctOrbitals, EinsplineSetBuilder::Occ, EinsplineSetBuilder::occ_format, EinsplineSetBuilder::OccupyBands(), EinsplineSetBuilder::particle_hole_pairs, EinsplineSetBuilder::ParticleSets, OhmmsAttributeSet::put(), putContent(), Communicate::rank(), Timer::restart(), EinsplineSetBuilder::set_metadata(), EinsplineSetBuilder::SourcePtcl, EinsplineSetBuilder::SPOSetMap, SPOSetBuilder::states, EinsplineSetBuilder::TileIons(), EinsplineSetBuilder::TileMatrix, qmcplusplus::timer_level_medium, EinsplineSetBuilder::TWIST_NO_INPUT, EinsplineSetBuilder::TWISTNUM_NO_INPUT, EinsplineSetBuilder::use_real_splines_, and EinsplineSetBuilder::XMLRoot.

{
  int numOrbs = 0;
  int sortBands(1);
  int spinSet       = 0;
  int spinSet2      = 1;
  int twist_num_inp = TWISTNUM_NO_INPUT;
  TinyVector<double, OHMMS_DIM> twist_inp(TWIST_NO_INPUT);

  //There have to be two "spin states"...  one for the up channel and one for the down channel.
  // We force this for spinors and manually resize states and FullBands.
  states.clear();
  states.resize(2);

  FullBands.resize(2);

  SPOSet* UpOrbitalSet;
  std::string sourceName;
  std::string spo_prec("double");
  std::string truncate("no");
  std::string hybrid_rep("no");
  std::string spo_object_name;

  ScopedTimer spo_timer_scope(createGlobalTimer("einspline::CreateSpinorSetFromXML", timer_level_medium));

  {
    OhmmsAttributeSet a;
    TinyVector<int, OHMMS_DIM> TileFactor_do_not_use;
    a.add(H5FileName, "href");
    a.add(TileFactor_do_not_use, "tile", {}, TagStatus::DELETED);
    a.add(sortBands, "sort");
    a.add(TileMatrix, "tilematrix");
    a.add(twist_num_inp, "twistnum");
    a.add(twist_inp, "twist");
    a.add(sourceName, "source");
    a.add(MeshFactor, "meshfactor");
    a.add(hybrid_rep, "hybridrep");
    a.add(spo_prec, "precision");
    a.add(truncate, "truncate");
    a.add(myName, "tag");

    a.put(XMLRoot);
    a.add(numOrbs, "size");
    a.add(numOrbs, "norbs");
    a.add(spinSet, "spindataset");
    a.add(spinSet, "group");
    a.put(cur);

    if (myName.empty())
      myName = "einspline.spinor";
  }

  auto pit(ParticleSets.find(sourceName));
  if (pit == ParticleSets.end())
    myComm->barrier_and_abort("Einspline needs the source particleset");
  else
    SourcePtcl = pit->second.get();

  ///////////////////////////////////////////////
  // Read occupation information from XML file //
  ///////////////////////////////////////////////
  const std::vector<int> last_occ(Occ);
  Occ.resize(0, 0); // correspond to ground
  bool NewOcc(false);

  {
    OhmmsAttributeSet oAttrib;
    oAttrib.add(spinSet, "spindataset");
    oAttrib.add(spo_object_name, "name");
    oAttrib.add(spo_object_name, "id");
    oAttrib.put(cur);
  }

  xmlNodePtr spo_cur = cur;
  cur                = cur->children;
  while (cur != NULL)
  {
    std::string cname((const char*)(cur->name));
    if (cname == "occupation")
    {
      std::string occ_mode("ground");
      occ_format          = "energy";
      particle_hole_pairs = 0;
      OhmmsAttributeSet oAttrib;
      oAttrib.add(occ_mode, "mode");
      oAttrib.add(spinSet, "spindataset");
      oAttrib.add(occ_format, "format");
      oAttrib.add(particle_hole_pairs, "pairs");
      oAttrib.put(cur);
      if (occ_mode == "excited")
        putContent(Occ, cur);
      else if (occ_mode != "ground")
        myComm->barrier_and_abort("EinsplineSetBuilder::createSPOSet Only ground state occupation currently "
                                  "supported in EinsplineSetBuilder.");
    }
    cur = cur->next;
  }

  if (Occ != last_occ)
  {
    NewOcc = true;
  }
  else
    NewOcc = false;

  H5OrbSet aset(H5FileName, spinSet, numOrbs);
  const auto iter = SPOSetMap.find(aset);
  if ((iter != SPOSetMap.end()) && (!NewOcc))
    app_warning() << "!!!!!!! Identical SPOSets are detected by EinsplineSpinorSetBuilder! "
                     "Implicit sharing one SPOSet for spin-up and spin-down electrons has been removed. "
                     "Each determinant creates its own SPOSet with dedicated memory for spline coefficients. "
                     "To avoid increasing the memory footprint of spline coefficients, "
                     "create a single SPOset outside the determinantset using 'sposet_collection' "
                     "and reference it by name on the determinant line."
                  << std::endl;

  if (FullBands[spinSet] == 0)
    FullBands[spinSet] = std::make_unique<std::vector<BandInfo>>();

  if (FullBands[spinSet2] == 0)
    FullBands[spinSet2] = std::make_unique<std::vector<BandInfo>>();

  //This is to skip checks on ion-ID's, spin types, etc.  If we've made it here, we assume we know better
  //than Einspline on what the data means...
  bool skipChecks = true;

  set_metadata(numOrbs, twist_num_inp, twist_inp, skipChecks);

  //////////////////////////////////
  // Create the OrbitalSet object
  //////////////////////////////////
  Timer mytimer;
  mytimer.restart();
  OccupyBands(spinSet, sortBands, numOrbs, skipChecks);
  if (spinSet == 0)
    TileIons();

  bool use_single = (spo_prec == "single" || spo_prec == "float");

  // safeguard for a removed feature
  if (truncate == "yes")
    myComm->barrier_and_abort(
        "The 'truncate' feature of spline SPO has been removed. Please use hybrid orbital representation.");

  std::string useGPU("no");
#if !defined(QMC_COMPLEX)
  if (use_real_splines_)
  {
    if (MixedSplineReader == 0)
      MixedSplineReader = createBsplineReal(this, use_single, hybrid_rep == "yes", useGPU);
  }
  else
#endif
  {
    if (MixedSplineReader == 0)
      MixedSplineReader = createBsplineComplex(this, use_single, hybrid_rep == "yes", useGPU);
  }

  MixedSplineReader->setCommon(XMLRoot);
  //Norm for spinor wavefunctions is different from SPO's by a factor of sqrt(2).  Disable the unit norm check.
  MixedSplineReader->setCheckNorm(false);
  //Set no rotation to the orbitals
  MixedSplineReader->setRotate(false);

  //Make the up spin set.
  bcastSortBands(spinSet, NumDistinctOrbitals, myComm->rank() == 0);
  auto bspline_zd_u = MixedSplineReader->create_spline_set(spinSet, spo_cur);
  bspline_zd_u->finalizeConstruction();

  //Make the down spin set.
  OccupyBands(spinSet2, sortBands, numOrbs, skipChecks);
  bcastSortBands(spinSet2, NumDistinctOrbitals, myComm->rank() == 0);
  auto bspline_zd_d = MixedSplineReader->create_spline_set(spinSet2, spo_cur);
  bspline_zd_d->finalizeConstruction();

  //register with spin set and we're off to the races.
  auto spinor_set = std::make_unique<SpinorSet>(spo_object_name);
  spinor_set->set_spos(std::move(bspline_zd_u), std::move(bspline_zd_d));
  return spinor_set;
};

---

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

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