SplineSetReader< SA > Class Template Reference

General SplineSetReader to handle any unitcell. More...

Inheritance diagram for SplineSetReader< SA >:

Collaboration diagram for SplineSetReader< SA >:

Public Member Functions
	SplineSetReader (EinsplineSetBuilder *e)
std::unique_ptr< SPOSet >	create_spline_set (const std::string &my_name, int spin, const BandInfoGroup &bandgroup) override
	create the actual spline sets More...
bool	createSplineDataSpaceLookforDumpFile (const BandInfoGroup &bandgroup, SA &bspline) const
	create data space in the spline object and try open spline dump files. More...
void	readOneOrbitalCoefs (const std::string &s, hdf_archive &h5f, Vector< std::complex< double >> &cG) const
	read planewave coefficients from h5 file More...
void	initialize_spline_pio_gather (const int spin, const BandInfoGroup &bandgroup, SA &bspline) const
	transforming planewave orbitals to 3D B-spline orbitals in real space. More...
Public Member Functions inherited from BsplineReader
	BsplineReader (EinsplineSetBuilder *e)
virtual	~BsplineReader ()
std::string	getSplineDumpFileName (const BandInfoGroup &bandgroup) const
template<typename GT , typename BCT >
bool	set_grid (const TinyVector< int, 3 > &halfg, GT *xyz_grid, BCT *xyz_bc) const
	read gvectors and set the mesh, and prepare for einspline More...
template<typename SPE >
void	check_twists (SPE &bspline, const BandInfoGroup &bandgroup) const
	initialize twist-related data for N orbitals More...
std::string	psi_g_path (int ti, int spin, int ib) const
	return the path name in hdf5 More...
std::string	psi_r_path (int ti, int spin, int ib) const
	return the path name in hdf5 More...
void	setCommon (xmlNodePtr cur)
	setting common parameters More...
std::unique_ptr< SPOSet >	create_spline_set (int spin, xmlNodePtr cur, SPOSetInputInfo &input_info)
	create the spline after one of the kind is created More...
std::unique_ptr< SPOSet >	create_spline_set (int spin, xmlNodePtr cur)
	create the spline set More...
void	setCheckNorm (bool new_checknorm)
	Set the checkNorm variable. More...
void	setRotate (bool new_rotate)
	Set the orbital rotation flag. More...
void	initialize_spo2band (int spin, const std::vector< BandInfo > &bigspace, SPOSetInfo &sposet, std::vector< int > &band2spo)
	build index tables to map a state to band with k-point folidng More...

Additional Inherited Members
Public Attributes inherited from BsplineReader
EinsplineSetBuilder *	mybuilder
	pointer to the EinsplineSetBuilder More...
Communicate *	myComm
	communicator More...
bool	checkNorm
	mesh size check the norm of orbitals More...
bool	saveSplineCoefs
	save spline coefficients to storage More...
bool	rotate
	apply orbital rotations More...
std::vector< std::vector< int > >	spo2band
	map from spo index to band index More...

Detailed Description

template<typename SA>
class qmcplusplus::SplineSetReader< SA >

General SplineSetReader to handle any unitcell.

Definition at line 52 of file SplineSetReader.h.

Constructor & Destructor Documentation

SplineSetReader()

SplineSetReader

(

EinsplineSetBuilder *

e

)

Definition at line 34 of file SplineSetReader.cpp.

                                                           : BsplineReader(e)
{}

Member Function Documentation

create_spline_set()

std::unique_ptr< SPOSet > create_spline_set ( const std::string &  my_name, int  spin, const BandInfoGroup &  bandgroup  )

overridevirtual

create the actual spline sets

Implements BsplineReader.

Definition at line 38 of file SplineSetReader.cpp.

{
  auto bspline = std::make_unique<SA>(my_name);
  app_log() << "  ClassName = " << bspline->getClassName() << std::endl;
  bool foundspline = createSplineDataSpaceLookforDumpFile(bandgroup, *bspline);
  if (foundspline)
  {
    Timer now;
    hdf_archive h5f(myComm);
    const auto splinefile = getSplineDumpFileName(bandgroup);
    h5f.open(splinefile, H5F_ACC_RDONLY);
    foundspline = bspline->read_splines(h5f);
    if (foundspline)
      app_log() << "  Successfully restored 3D B-spline coefficients from " << splinefile << ". The reading time is "
                << now.elapsed() << " sec." << std::endl;
  }

  if (!foundspline)
  {
    bspline->flush_zero();

    Timer now;
    initialize_spline_pio_gather(spin, bandgroup, *bspline);
    app_log() << "  SplineSetReader initialize_spline_pio " << now.elapsed() << " sec" << std::endl;

    if (saveSplineCoefs && myComm->rank() == 0)
    {
      Timer now;
      const std::string splinefile(getSplineDumpFileName(bandgroup));
      hdf_archive h5f;
      h5f.create(splinefile);
      std::string classname = bspline->getClassName();
      h5f.write(classname, "class_name");
      int sizeD = sizeof(typename SA::DataType);
      h5f.write(sizeD, "sizeof");
      bspline->write_splines(h5f);
      h5f.close();
      app_log() << "  Stored spline coefficients in " << splinefile << " for potential reuse. The writing time is "
                << now.elapsed() << " sec." << std::endl;
    }
  }

  {
    Timer now;
    bspline->bcast_tables(myComm);
    app_log() << "  Time to bcast the table = " << now.elapsed() << std::endl;
  }

  return bspline;
}

createSplineDataSpaceLookforDumpFile()

bool createSplineDataSpaceLookforDumpFile	(	const BandInfoGroup &	bandgroup,
		SA &	bspline
	)		const

create data space in the spline object and try open spline dump files.

Parameters

bandgroup	band info
bspline	the spline object being worked on

Returns

true if dumpfile pass class name and data type size check

Definition at line 92 of file SplineSetReader.cpp.

{
  if (bspline.isComplex())
    app_log() << "  Using complex einspline table" << std::endl;
  else
    app_log() << "  Using real einspline table" << std::endl;

  //baseclass handles twists
  check_twists(bspline, bandgroup);

  Ugrid xyz_grid[3];

  typename SA::BCType xyz_bc[3];
  bool havePsig = set_grid(bspline.HalfG, xyz_grid, xyz_bc);
  if (!havePsig)
    myComm->barrier_and_abort("SplineSetReader needs psi_g. Set precision=\"double\".");
  bspline.create_spline(xyz_grid, xyz_bc);

  int foundspline = 0;
  Timer now;
  if (myComm->rank() == 0)
  {
    now.restart();
    hdf_archive h5f(myComm);
    foundspline = h5f.open(getSplineDumpFileName(bandgroup), H5F_ACC_RDONLY);
    if (foundspline)
    {
      std::string aname("none");
      foundspline = h5f.readEntry(aname, "class_name");
      foundspline = (aname.find(bspline.getKeyword()) != std::string::npos);
    }
    if (foundspline)
    {
      int sizeD   = 0;
      foundspline = h5f.readEntry(sizeD, "sizeof");
      foundspline = (sizeD == sizeof(typename SA::DataType));
    }
    h5f.close();
  }
  myComm->bcast(foundspline);
  return foundspline;
}

initialize_spline_pio_gather()

void initialize_spline_pio_gather	(	const int	spin,
		const BandInfoGroup &	bandgroup,
		SA &	bspline
	)		const

transforming planewave orbitals to 3D B-spline orbitals in real space.

Parameters

spin	orbital dataset spin index
bandgroup	band info
bspline	the spline object being worked on

Definition at line 160 of file SplineSetReader.cpp.

{
  //distribute bands over processor groups
  int Nbands            = bandgroup.getNumDistinctOrbitals();
  const int Nprocs      = myComm->size();
  const int Nbandgroups = std::min(Nbands, Nprocs);
  Communicate band_group_comm(*myComm, Nbandgroups);
  std::vector<int> band_groups(Nbandgroups + 1, 0);
  FairDivideLow(Nbands, Nbandgroups, band_groups);
  int iorb_first = band_groups[band_group_comm.getGroupID()];
  int iorb_last  = band_groups[band_group_comm.getGroupID() + 1];

  app_log() << "Start transforming plane waves to 3D B-Splines." << std::endl;
  OneSplineOrbData oneband(mybuilder->MeshSize, bspline.HalfG, bspline.isComplex());
  hdf_archive h5f(&band_group_comm, false);
  Vector<std::complex<double>> cG(mybuilder->Gvecs[0].size());
  const std::vector<BandInfo>& cur_bands = bandgroup.myBands;
  if (band_group_comm.isGroupLeader())
  {
    h5f.open(mybuilder->H5FileName, H5F_ACC_RDONLY);
    for (int iorb = iorb_first; iorb < iorb_last; iorb++)
    {
      const auto& cur_band = cur_bands[bspline.BandIndexMap[iorb]];
      const int ti         = cur_band.TwistIndex;
      readOneOrbitalCoefs(psi_g_path(ti, spin, cur_band.BandIndex), h5f, cG);
      oneband.fft_spline(cG, mybuilder->Gvecs[0], mybuilder->primcell_kpoints[ti], rotate);
      bspline.set_spline(&oneband.get_spline_r(), &oneband.get_spline_i(), cur_band.TwistIndex, iorb, 0);
    }

    {
      band_group_comm.getGroupLeaderComm()->barrier();
      Timer now;
      bspline.gather_tables(band_group_comm.getGroupLeaderComm());
      app_log() << "  Time to gather the table = " << now.elapsed() << std::endl;
    }
  }
}

readOneOrbitalCoefs()

void readOneOrbitalCoefs	(	const std::string &	s,
		hdf_archive &	h5f,
		Vector< std::complex< double >> &	cG
	)		const

read planewave coefficients from h5 file

Parameters

s	data set full path in h5
h5f	hdf5 file handle
cG	vector to store coefficients

Definition at line 136 of file SplineSetReader.cpp.

{
  if (!h5f.readEntry(cG, s))
  {
    std::ostringstream msg;
    msg << "SplineSetReader Failed to read band(s) from h5 file. " << "Attempted dataset " << s << " with " << cG.size()
        << " complex numbers." << std::endl;
    throw std::runtime_error(msg.str());
  }
  double total_norm = compute_norm(cG);
  if ((checkNorm) && (std::abs(total_norm - 1.0) > PW_COEFF_NORM_TOLERANCE))
  {
    std::ostringstream msg;
    msg << "SplineSetReader The orbital dataset " << s << " has a wrong norm " << total_norm
        << ", computed from plane wave coefficients!" << std::endl
        << "This may indicate a problem with the HDF5 library versions used "
        << "during wavefunction conversion or read." << std::endl;
    throw std::runtime_error(msg.str());
  }
}

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

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