PWOrbitalSetBuilder Class Reference

OrbitalBuilder for Slater determinants in PW basis. More...

Inheritance diagram for PWOrbitalSetBuilder:

Collaboration diagram for PWOrbitalSetBuilder:

Public Member Functions
	PWOrbitalSetBuilder (const ParticleSet &p, Communicate *comm, xmlNodePtr cur)
	constructor More...
	~PWOrbitalSetBuilder () override
std::unique_ptr< SPOSet >	createSPOSetFromXML (xmlNodePtr cur) override
	create an sposet from xml and save the resulting SPOSet More...
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	SPOSetType = PWRealOrbitalSet

Private Member Functions
bool	getH5 (xmlNodePtr cur, const char *aname)
bool	createPWBasis ()
	The read routine - get data from XML and H5. More...
std::unique_ptr< SPOSet >	createPW (xmlNodePtr cur, const std::string &objname, int spinIndex)

Private Attributes
const ParticleSet &	targetPtcl
	target particle set More...
xmlNodePtr	rootNode {nullptr}
	xml node for determinantset More...
PosType	TwistAngle
	input twist angle More...
std::unique_ptr< PWParameterSet >	myParam
	parameter set More...
std::unique_ptr< PWBasis >	myBasisSet
hdf_archive	hfile
	hdf5 handler to clean up More...

Additional Inherited Members
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 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 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

OrbitalBuilder for Slater determinants in PW basis.

Definition at line 37 of file PWOrbitalSetBuilder.h.

Member Typedef Documentation

SPOSetType

using SPOSetType = PWRealOrbitalSet

private

Definition at line 43 of file PWOrbitalSetBuilder.h.

Constructor & Destructor Documentation

PWOrbitalSetBuilder()

PWOrbitalSetBuilder	(	const ParticleSet &	p,
		Communicate *	comm,
		xmlNodePtr	cur
	)

constructor

Definition at line 28 of file PWOrbitalSetBuilder.cpp.

References qmcplusplus::comm.

    : SPOSetBuilder("Planewave", comm),
      targetPtcl(p),
      rootNode(cur),
      myParam{std::make_unique<PWParameterSet>(comm)},
      hfile{comm}
{
  //
  //Get wavefunction data and parameters from XML and HDF5
  //
  //catch parameters
  myParam->put(cur);
  //check the current href
  bool success = getH5(cur, "href");
  //Move through the XML tree and read basis information
  processChildren(cur, [&](const std::string& cname, const xmlNodePtr element) {
    if (cname == "basisset")
    {
      const std::string a(getXMLAttributeValue(element, "ecut"));
      if (!a.empty())
        myParam->Ecut = std::stod(a);
    }
    else if (cname == "coefficients")
    {
      //close
      if (success)
        hfile.close();
      success = getH5(element, "hdata");
    }
  });

  if (!success)
    throw std::runtime_error("h5 cannot be open for creating PW basis!");
  //create PW Basis
  createPWBasis();
}

~PWOrbitalSetBuilder()

~PWOrbitalSetBuilder ( )

overridedefault

Member Function Documentation

createPW()

std::unique_ptr< SPOSet > createPW ( xmlNodePtr  cur, const std::string &  objname, int  spinIndex  )

private

Definition at line 134 of file PWOrbitalSetBuilder.cpp.

References Communicate::abort(), OhmmsAttributeSet::add(), qmcplusplus::app_error(), qmcplusplus::app_log(), qmcplusplus::app_warning(), OHMMS::Controller, copy(), ParticleSet::first(), PWOrbitalSetBuilder::hfile, ParticleSet::last(), PWOrbitalSetBuilder::myBasisSet, PWOrbitalSetBuilder::myParam, hdf_archive::pop(), hdf_archive::push(), OhmmsAttributeSet::put(), putContent(), hdf_archive::read(), and PWOrbitalSetBuilder::targetPtcl.

Referenced by PWOrbitalSetBuilder::createSPOSetFromXML().

{
  int nb = targetPtcl.last(spinIndex) - targetPtcl.first(spinIndex);
  std::vector<int> occBand(nb);
  for (int i = 0; i < nb; i++)
    occBand[i] = i;
  using GIndex_t = PWBasis::GIndex_t;
  GIndex_t nG(1);
  bool transform2grid = false;
  cur                 = cur->children;
  while (cur != NULL)
  {
    std::string cname((const char*)(cur->name));
    if (cname == "transform")
    {
      putContent(nG, cur);
      transform2grid = true;
    }
    else if (cname == "occupation")
    {
      std::string occMode("ground");
      int bandoffset(1);
      OhmmsAttributeSet aAttrib;
      aAttrib.add(occMode, "mode");
      aAttrib.add(bandoffset, "offset"); /* reserved for index offset */
      aAttrib.put(cur);
      if (occMode == "excited")
      {
        std::vector<int> occ;
        std::vector<int> deleted, added;
        putContent(occ, cur);
        for (int i = 0; i < occ.size(); i++)
        {
          if (occ[i] < 0)
            deleted.push_back(-occ[i]);
          else
            added.push_back(occ[i]);
        }
        if (deleted.size() != added.size())
        {
          app_error() << "  Numbers of deleted and added bands are not identical." << std::endl;
          OHMMS::Controller->abort();
        }
        for (int i = 0; i < deleted.size(); i++)
        {
          occBand[deleted[i] - bandoffset] = added[i] - bandoffset;
        }
        app_log() << "  mode=\"excited\" Occupied states: " << std::endl;
        copy(occBand.begin(), occBand.end(), std::ostream_iterator<int>(app_log(), " "));
        app_log() << std::endl;
      }
    }
    cur = cur->next;
  }
  std::string tname = "kpoint_0";
  hfile.push("electrons", false);
  hfile.push("kpoint_0", false);
  //create a single-particle orbital set
  auto psi = std::make_unique<SPOSetType>(objname);
  if (transform2grid)
  {
    nb = myParam->numBands;
    occBand.resize(nb);
    for (int i = 0; i < nb; i++)
      occBand[i] = i;
  }
  //going to take care of occ
  psi->resize(new PWBasis(*myBasisSet), nb, true);
  if (myParam->hasComplexData(hfile)) //input is complex
  {
    //app_log() << "  PW coefficients are complex." << std::endl;
    using TempVecType    = std::vector<std::complex<RealType>>;
    using TempVecType_DP = std::vector<std::complex<double>>;
    TempVecType_DP coefs_DP(myBasisSet->inputmap.size());
    int ib = 0;
    while (ib < nb)
    {
      std::string bname(myParam->getBandName(occBand[ib], spinIndex));
      app_log() << "  Reading " << tname << "/" << bname << std::endl;
      hfile.push(bname, false);
      hfile.read(coefs_DP, "psi_g");
      TempVecType coefs(coefs_DP.begin(), coefs_DP.end());
      psi->addVector(coefs, ib);
      hfile.pop();
      ++ib;
    }
  }
  else
  {
    // It appears the coefficients are always stored as complex in the HDF file?
    //app_log() << "  PW coefficients are real." << std::endl;
    using ComplexTempVecType    = std::vector<std::complex<RealType>>;
    using ComplexTempVecType_DP = std::vector<std::complex<double>>;
    ComplexTempVecType_DP complex_coefs_DP(myBasisSet->inputmap.size());
    int ib = 0;
    while (ib < nb)
    {
      std::string bname(myParam->getBandName(occBand[ib], spinIndex));
      app_log() << "  Reading " << tname << "/" << bname << std::endl;
      hfile.push(bname, false);
      hfile.read(complex_coefs_DP, "psi_g");
      ComplexTempVecType complex_coefs(complex_coefs_DP.begin(), complex_coefs_DP.end());
      psi->addVector(complex_coefs, ib);
      hfile.pop();
      ++ib;
    }
  }
  hfile.pop();
  hfile.pop();
#if defined(QMC_COMPLEX)
  if (transform2grid)
  {
    app_warning() << "  Going to transform on grid " << std::endl;
    transform2GridData(nG, spinIndex, *psi);
  }
#endif
  return psi;
}

createPWBasis()

bool createPWBasis ( )

private

The read routine - get data from XML and H5.

Process it and build orbitals.

• parameters – num_tiwsts – num_bands – complex_coefficients – maximum_ecut
• basis

Definition at line 88 of file PWOrbitalSetBuilder.cpp.

References Communicate::abort(), qmcplusplus::app_error(), qmcplusplus::app_log(), OHMMS::Controller, ParticleSet::getLattice(), ParticleSet::getTotalNum(), PWOrbitalSetBuilder::hfile, ParticleSet::last(), PWOrbitalSetBuilder::myBasisSet, PWOrbitalSetBuilder::myParam, hdf_archive::read(), PWOrbitalSetBuilder::targetPtcl, and PWOrbitalSetBuilder::TwistAngle.

{
  //recycle int and double reader
  int idata = 0;
  //start of parameters
  hfile.read(idata, "electrons/number_of_kpoints");
  int nkpts = idata;
  hfile.read(idata, "electrons/number_of_spins");
  hfile.read(idata, "electrons/kpoint_0/spin_0/number_of_states");
  int nbands        = idata;
  myParam->numBands = nbands;
  app_log() << "Number of bands = " << nbands << std::endl;
  // Cutoff no longer present in the HDF file
  RealType ecut = 0.0;
  //end of parameters
  //check if input parameters are valid
  int nup   = targetPtcl.last(0);
  int ndown = targetPtcl.getTotalNum() - nup;
  if (nbands < nup || nbands < ndown)
  {
    app_error() << "Not enough bands in h5 file" << std::endl;
    OHMMS::Controller->abort();
  }
  std::string tname = myParam->getTwistAngleName();
  TinyVector<double, OHMMS_DIM> TwistAngle_DP;
  hfile.read(TwistAngle_DP, "/electrons/kpoint_0/reduced_k");
  TwistAngle = TwistAngle_DP;
  if (!myBasisSet)
    myBasisSet = std::make_unique<PWBasis>(TwistAngle);

  //Read the planewave basisset.
  //Note that the same data is opened here for each twist angle-avoids duplication in the
  //h5 file (which may become very large).
  //return the ecut to be used by the basis set
  RealType real_ecut = myParam->getEcut(ecut);
  //create at least one basis set but do resize the containers
  int nh5gvecs = myBasisSet->readbasis(hfile, real_ecut, targetPtcl.getLattice(), myParam->pwTag, myParam->pwMultTag);
  app_log() << "  num_twist = " << nkpts << std::endl;
  app_log() << "  twist angle = " << TwistAngle << std::endl;
  app_log() << "  num_bands = " << nbands << std::endl;
  app_log() << "  input maximum_ecut = " << ecut << std::endl;
  app_log() << "  current maximum_ecut = " << real_ecut << std::endl;
  app_log() << "  num_planewaves = " << nh5gvecs << std::endl;
  return true;
}

createSPOSetFromXML()

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

overridevirtual

create an sposet from xml and save the resulting SPOSet

Implements SPOSetBuilder.

Definition at line 67 of file PWOrbitalSetBuilder.cpp.

References OhmmsAttributeSet::add(), PWOrbitalSetBuilder::createPW(), and OhmmsAttributeSet::put().

{
  int spin_group = 0;
  std::string spo_object_name;
  OhmmsAttributeSet aAttrib;
  aAttrib.add(spin_group, "spindataset");
  aAttrib.add(spo_object_name, "name");
  aAttrib.add(spo_object_name, "id");
  aAttrib.put(cur);
  return createPW(cur, spo_object_name, spin_group);
}

getH5()

bool getH5 ( xmlNodePtr  cur, const char *  aname  )

private

Definition at line 360 of file PWOrbitalSetBuilder.cpp.

References Communicate::abort(), qmcplusplus::app_error(), OHMMS::Controller, getXMLAttributeValue(), PWOrbitalSetBuilder::hfile, PWOrbitalSetBuilder::myParam, hdf_archive::open(), and PWOrbitalSetBuilder::rootNode.

{
  const std::string a(getXMLAttributeValue(cur, aname));
  if (a.empty())
    return false;

  bool success = hfile.open(a, H5F_ACC_RDONLY | H5P_DEFAULT);
  if (!success)
  {
    app_error() << " Cannot open " << a << " file." << std::endl;
    OHMMS::Controller->abort();
  }
  myParam->checkVersion(hfile);
  //overwrite the parameters
  myParam->put(rootNode);
  return success;
}

Member Data Documentation

hfile

hdf_archive hfile

private

hdf5 handler to clean up

Definition at line 57 of file PWOrbitalSetBuilder.h.

Referenced by PWOrbitalSetBuilder::createPW(), PWOrbitalSetBuilder::createPWBasis(), and PWOrbitalSetBuilder::getH5().

myBasisSet

std::unique_ptr<PWBasis> myBasisSet

private

Definition at line 55 of file PWOrbitalSetBuilder.h.

Referenced by PWOrbitalSetBuilder::createPW(), and PWOrbitalSetBuilder::createPWBasis().

myParam

std::unique_ptr<PWParameterSet> myParam

private

parameter set

Definition at line 53 of file PWOrbitalSetBuilder.h.

Referenced by PWOrbitalSetBuilder::createPW(), PWOrbitalSetBuilder::createPWBasis(), and PWOrbitalSetBuilder::getH5().

rootNode

xmlNodePtr rootNode {nullptr}

private

xml node for determinantset

Definition at line 49 of file PWOrbitalSetBuilder.h.

Referenced by PWOrbitalSetBuilder::getH5().

targetPtcl

const ParticleSet& targetPtcl

private

target particle set

Definition at line 47 of file PWOrbitalSetBuilder.h.

Referenced by PWOrbitalSetBuilder::createPW(), and PWOrbitalSetBuilder::createPWBasis().

TwistAngle

PosType TwistAngle

private

input twist angle

Definition at line 51 of file PWOrbitalSetBuilder.h.

Referenced by PWOrbitalSetBuilder::createPWBasis().

---

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

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