BsplineReader Struct Reference

Each SplineC2X needs a reader derived from BsplineReader. More...

Inheritance diagram for BsplineReader:

Collaboration diagram for BsplineReader:

Public Member Functions
	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...
virtual std::unique_ptr< SPOSet >	create_spline_set (const std::string &my_name, int spin, const BandInfoGroup &bandgroup)=0
	create the actual spline sets 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...

Public Attributes
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

Each SplineC2X needs a reader derived from BsplineReader.

This base class handles common chores

• check_twists : read gvectors, set twists for folded bands if needed, and set the phase for the special K
• set_grid : create the basic grid and boundary conditions for einspline Note that template is abused but it works.

Definition at line 39 of file BsplineReader.h.

Constructor & Destructor Documentation

BsplineReader()

BsplineReader

(

EinsplineSetBuilder *

e

)

Definition at line 30 of file BsplineReader.cpp.

References MPIObjectBase::getCommunicator(), BsplineReader::mybuilder, and BsplineReader::myComm.

    : mybuilder(e), checkNorm(true), saveSplineCoefs(false), rotate(true)
{
  myComm = mybuilder->getCommunicator();
}

~BsplineReader()

~BsplineReader ( )

virtualdefault

Member Function Documentation

check_twists()

void check_twists ( SPE &  bspline, const BandInfoGroup &  bandgroup  ) const

inline

initialize twist-related data for N orbitals

Definition at line 101 of file BsplineReader.h.

References qmcplusplus::abs(), qmcplusplus::app_log(), bspline(), qmcplusplus::dot(), qmcplusplus::Units::charge::e, BandInfoGroup::getFirstSPO(), BandInfoGroup::getLastSPO(), ParticleSet::getLattice(), BandInfoGroup::getNumDistinctOrbitals(), BandInfoGroup::getNumSPOs(), CrystalLattice< T, D >::k_cart(), BandInfoGroup::myBands, BsplineReader::mybuilder, qmcplusplus::Units::force::N, EinsplineSetBuilder::PrimCell, EinsplineSetBuilder::primcell_kpoints, EinsplineSetBuilder::TargetPtcl, qmcplusplus::transpose(), and BandInfoGroup::TwistIndex.

  {
    //init(orbitalSet,bspline);
    bspline.PrimLattice = mybuilder->PrimCell;
    bspline.GGt         = dot(transpose(bspline.PrimLattice.G), bspline.PrimLattice.G);

    int N       = bandgroup.getNumDistinctOrbitals();
    int numOrbs = bandgroup.getNumSPOs();

    bspline.setOrbitalSetSize(numOrbs);
    bspline.resizeStorage(N, N);

    bspline.first_spo = bandgroup.getFirstSPO();
    bspline.last_spo  = bandgroup.getLastSPO();

    int num                                = 0;
    const std::vector<BandInfo>& cur_bands = bandgroup.myBands;
    for (int iorb = 0; iorb < N; iorb++)
    {
      int ti                      = cur_bands[iorb].TwistIndex;
      bspline.kPoints[iorb]       = mybuilder->PrimCell.k_cart(-mybuilder->primcell_kpoints[ti]);
      bspline.MakeTwoCopies[iorb] = (num < (numOrbs - 1)) && cur_bands[iorb].MakeTwoCopies;
      num += bspline.MakeTwoCopies[iorb] ? 2 : 1;
    }

    app_log() << "NumDistinctOrbitals " << N << " numOrbs = " << numOrbs << std::endl;

    bspline.HalfG             = 0;
    TinyVector<int, 3> bconds = mybuilder->TargetPtcl.getLattice().BoxBConds;
    if (!bspline.isComplex())
    {
      //no k-point folding, single special k point (G, L ...)
      TinyVector<double, 3> twist0 = mybuilder->primcell_kpoints[bandgroup.TwistIndex];
      for (int i = 0; i < 3; i++)
        if (bconds[i] && ((std::abs(std::abs(twist0[i]) - 0.5) < 1.0e-8)))
          bspline.HalfG[i] = 1;
        else
          bspline.HalfG[i] = 0;
      app_log() << "  TwistIndex = " << cur_bands[0].TwistIndex << " TwistAngle " << twist0 << std::endl;
      app_log() << "   HalfG = " << bspline.HalfG << std::endl;
    }
    app_log().flush();
  }

create_spline_set() [1/3]

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

pure virtual

create the actual spline sets

Implemented in SplineSetReader< SA >, SplineSetReader< typename SA::SplineBase >, and HybridRepSetReader< SA >.

Referenced by BsplineReader::create_spline_set().

create_spline_set() [2/3]

std::unique_ptr< SPOSet > create_spline_set	(	int	spin,
		xmlNodePtr	cur,
		SPOSetInputInfo &	input_info
	)

create the spline after one of the kind is created

Definition at line 123 of file BsplineReader.cpp.

References OhmmsAttributeSet::add(), SPOSetBuilder::clear_states(), BsplineReader::create_spline_set(), EinsplineSetBuilder::FullBands, MPIObjectBase::getName(), BandInfoGroup::GroupID, BsplineReader::initialize_spo2band(), qmcplusplus::make_bandgroup_name(), SPOSetInputInfo::max_index(), SPOSetInputInfo::min_index(), BsplineReader::mybuilder, BandInfoGroup::myName, OhmmsAttributeSet::put(), BandInfoGroup::selectBands(), BsplineReader::spo2band, SPOSetBuilder::states, EinsplineSetBuilder::TileMatrix, EinsplineSetBuilder::twist_num_, and BandInfoGroup::TwistIndex.

{
  std::string spo_object_name;
  OhmmsAttributeSet a;
  a.add(spo_object_name, "name");
  a.add(spo_object_name, "id");
  a.put(cur);

  if (spo2band.empty())
    spo2band.resize(mybuilder->states.size());

  std::vector<BandInfo>& fullband = (*(mybuilder->FullBands[spin]));

  if (spo2band[spin].empty())
  {
    spo2band[spin].reserve(fullband.size());
    if (!mybuilder->states[spin])
      mybuilder->states[spin] = std::make_unique<SPOSetInfo>();
    mybuilder->clear_states(spin);
    initialize_spo2band(spin, fullband, *mybuilder->states[spin], spo2band[spin]);
  }

  BandInfoGroup vals;
  vals.TwistIndex = fullband[0].TwistIndex;
  vals.GroupID    = 0;
  vals.myName     = make_bandgroup_name(mybuilder->getName(), spin, mybuilder->twist_num_, mybuilder->TileMatrix,
                                        input_info.min_index(), input_info.max_index());
  vals.selectBands(fullband, spo2band[spin][input_info.min_index()], input_info.max_index() - input_info.min_index(),
                   false);

  return create_spline_set(spo_object_name, spin, vals);
}

create_spline_set() [3/3]

std::unique_ptr< SPOSet > create_spline_set	(	int	spin,
		xmlNodePtr	cur
	)

create the spline set

Definition at line 87 of file BsplineReader.cpp.

References OhmmsAttributeSet::add(), APP_ABORT_TRACE, SPOSetBuilder::clear_states(), BsplineReader::create_spline_set(), EinsplineSetBuilder::FullBands, MPIObjectBase::getName(), BandInfoGroup::GroupID, BsplineReader::initialize_spo2band(), qmcplusplus::make_bandgroup_name(), BsplineReader::mybuilder, BandInfoGroup::myName, qmcplusplus::Units::time::ns, OhmmsAttributeSet::put(), BandInfoGroup::selectBands(), BsplineReader::spo2band, SPOSetBuilder::states, EinsplineSetBuilder::TileMatrix, EinsplineSetBuilder::twist_num_, and BandInfoGroup::TwistIndex.

{
  int ns(0);
  std::string spo_object_name;
  OhmmsAttributeSet a;
  a.add(ns, "size");
  a.add(spo_object_name, "name");
  a.add(spo_object_name, "id");
  a.put(cur);

  if (ns == 0)
    APP_ABORT_TRACE(__FILE__, __LINE__, "parameter/@size missing");

  if (spo2band.empty())
    spo2band.resize(mybuilder->states.size());

  std::vector<BandInfo>& fullband = (*(mybuilder->FullBands[spin]));

  if (spo2band[spin].empty())
  {
    spo2band[spin].reserve(fullband.size());
    if (!mybuilder->states[spin])
      mybuilder->states[spin] = std::make_unique<SPOSetInfo>();
    mybuilder->clear_states(spin);
    initialize_spo2band(spin, fullband, *mybuilder->states[spin], spo2band[spin]);
  }

  BandInfoGroup vals;
  vals.TwistIndex = fullband[0].TwistIndex;
  vals.GroupID    = 0;
  vals.myName = make_bandgroup_name(mybuilder->getName(), spin, mybuilder->twist_num_, mybuilder->TileMatrix, 0, ns);
  vals.selectBands(fullband, 0, ns, false);

  return create_spline_set(spo_object_name, spin, vals);
}

getSplineDumpFileName()

std::string getSplineDumpFileName ( const BandInfoGroup &  bandgroup ) const

inline

Definition at line 59 of file BsplineReader.h.

References EinsplineSetBuilder::MeshSize, BsplineReader::mybuilder, and BandInfoGroup::myName.

  {
    auto& MeshSize = mybuilder->MeshSize;
    std::ostringstream oo;
    oo << bandgroup.myName << ".g" << MeshSize[0] << "x" << MeshSize[1] << "x" << MeshSize[2] << ".h5";
    return oo.str();
  }

initialize_spo2band()

void initialize_spo2band	(	int	spin,
		const std::vector< BandInfo > &	bigspace,
		SPOSetInfo &	sposet,
		std::vector< int > &	spo2band
	)

build index tables to map a state to band with k-point folidng

Parameters

bigspace	full BandInfo constructed by EinsplineSetBuilder
sposet	SPOSetInfo owned by someone, most likely EinsplinseSetBuilder
spo2band	spo2band[i] is the index in bigspace

At gamma or arbitrary kpoints with complex wavefunctions, spo2band[i]==i

Definition at line 163 of file BsplineReader.cpp.

References SPOSetInfo::add(), qmcplusplus::comm, qmcplusplus::Units::charge::e, Communicate::getGroupID(), MPIObjectBase::getName(), CrystalLattice< T, D >::k_cart(), qmcplusplus::make_bandinfo_filename(), BsplineReader::mybuilder, BsplineReader::myComm, qmcplusplus::Units::time::ns, EinsplineSetBuilder::PrimCell, EinsplineSetBuilder::primcell_kpoints, Communicate::rank(), qmcplusplus::Units::time::s, BsplineReader::spo2band, EinsplineSetBuilder::TileMatrix, and EinsplineSetBuilder::twist_num_.

Referenced by BsplineReader::create_spline_set().

{
  spo2band.reserve(bigspace.size());
  int ns = 0;
  for (int i = 0; i < bigspace.size(); ++i)
  {
    spo2band.push_back(i);
    SPOInfo a(ns, bigspace[i].Energy);
    sposet.add(a);
    ns++;
    if (bigspace[i].MakeTwoCopies)
    {
      spo2band.push_back(i);
      SPOInfo b(ns, bigspace[i].Energy);
      sposet.add(b);
      ns++;
    }
  }

  //write to a file
  const Communicate* comm = myComm;
  if (comm->rank())
    return;

  std::filesystem::path aname = make_bandinfo_filename(mybuilder->getName(), spin, mybuilder->twist_num_,
                                                       mybuilder->TileMatrix, comm->getGroupID());
  aname += ".bandinfo.dat";

  std::ofstream o(aname.c_str());
  std::array<char, 1024> s;
  ns            = 0;
  using PosType = QMCTraits::PosType;
  o << "#  Band    State   TwistIndex BandIndex Energy      Kx      Ky      Kz      K1      K2      K3    KmK "
    << std::endl;
  for (int i = 0; i < bigspace.size(); ++i)
  {
    int ti     = bigspace[i].TwistIndex;
    int bi     = bigspace[i].BandIndex;
    double e   = bigspace[i].Energy;
    int nd     = (bigspace[i].MakeTwoCopies) ? 2 : 1;
    PosType k  = mybuilder->PrimCell.k_cart(mybuilder->primcell_kpoints[ti]);
    int s_size = std::snprintf(s.data(), s.size(), "%8d %8d %8d %8d %12.6f %7.4f %7.4f %7.4f %7.4f %7.4f %7.4f %6d\n",
                               i, ns, ti, bi, e, k[0], k[1], k[2], mybuilder->primcell_kpoints[ti][0],
                               mybuilder->primcell_kpoints[ti][1], mybuilder->primcell_kpoints[ti][2], nd);
    if (s_size < 0)
      throw std::runtime_error("Error generating bandinfo");
    o << s.data();
    ns += nd;
  }
}

psi_g_path()

std::string psi_g_path ( int  ti, int  spin, int  ib  ) const

inline

return the path name in hdf5

Parameters

ti	twist index
spin	spin index
ib	band index

Definition at line 150 of file BsplineReader.h.

  {
    std::ostringstream path;
    path << "/electrons/kpoint_" << ti << "/spin_" << spin << "/state_" << ib << "/psi_g";
    return path.str();
  }

psi_r_path()

std::string psi_r_path ( int  ti, int  spin, int  ib  ) const

inline

return the path name in hdf5

Parameters

ti	twist index
spin	spin index
ib	band index

Definition at line 162 of file BsplineReader.h.

  {
    std::ostringstream path;
    path << "/electrons/kpoint_" << ti << "/spin_" << spin << "/state_" << ib << "/psi_r";
    return path.str();
  }

set_grid()

bool set_grid ( const TinyVector< int, 3 > &  halfg, GT *  xyz_grid, BCT *  xyz_bc  ) const

inline

read gvectors and set the mesh, and prepare for einspline

Definition at line 70 of file BsplineReader.h.

References EinsplineSetBuilder::MeshSize, BsplineReader::mybuilder, and EinsplineSetBuilder::ReadGvectors_ESHDF().

  {
    //This sets MeshSize from the input file
    bool havePsig = mybuilder->ReadGvectors_ESHDF();

    for (int j = 0; j < 3; ++j)
    {
      xyz_grid[j].start = 0.0;
      xyz_grid[j].end   = 1.0;
      xyz_grid[j].num   = mybuilder->MeshSize[j];

      if (halfg[j])
      {
        xyz_bc[j].lCode = ANTIPERIODIC;
        xyz_bc[j].rCode = ANTIPERIODIC;
      }
      else
      {
        xyz_bc[j].lCode = PERIODIC;
        xyz_bc[j].rCode = PERIODIC;
      }

      xyz_bc[j].lVal = 0.0;
      xyz_bc[j].rVal = 0.0;
    }
    return havePsig;
  }

setCheckNorm()

void setCheckNorm ( bool  new_checknorm )

inline

Set the checkNorm variable.

Definition at line 186 of file BsplineReader.h.

References BsplineReader::checkNorm.

{ checkNorm = new_checknorm; };

setCommon()

void setCommon

(

xmlNodePtr

cur

)

setting common parameters

Definition at line 68 of file BsplineReader.cpp.

References OhmmsAttributeSet::add(), qmcplusplus::app_log(), BsplineReader::checkNorm, OhmmsAttributeSet::put(), and BsplineReader::saveSplineCoefs.

{
  // check orbital normalization by default
  std::string checkOrbNorm("yes");
  std::string saveCoefs("no");
  OhmmsAttributeSet a;
  a.add(checkOrbNorm, "check_orb_norm");
  a.add(saveCoefs, "save_coefs");
  a.put(cur);

  // allow user to turn off norm check with a warning
  if (checkOrbNorm == "no")
  {
    app_log() << "WARNING: disable orbital normalization check!" << std::endl;
    checkNorm = false;
  }
  saveSplineCoefs = saveCoefs == "yes";
}

setRotate()

void setRotate ( bool  new_rotate )

inline

Set the orbital rotation flag.

Rotations are applied to balance the real/imaginary components.

Definition at line 189 of file BsplineReader.h.

References BsplineReader::rotate.

{ rotate = new_rotate; };

Member Data Documentation

checkNorm

bool checkNorm

mesh size check the norm of orbitals

Definition at line 47 of file BsplineReader.h.

Referenced by BsplineReader::setCheckNorm(), and BsplineReader::setCommon().

mybuilder

EinsplineSetBuilder* mybuilder

pointer to the EinsplineSetBuilder

Definition at line 42 of file BsplineReader.h.

Referenced by BsplineReader::BsplineReader(), BsplineReader::check_twists(), BsplineReader::create_spline_set(), BsplineReader::getSplineDumpFileName(), BsplineReader::initialize_spo2band(), and BsplineReader::set_grid().

myComm

Communicate* myComm

communicator

Definition at line 44 of file BsplineReader.h.

Referenced by BsplineReader::BsplineReader(), and BsplineReader::initialize_spo2band().

rotate

bool rotate

apply orbital rotations

Definition at line 51 of file BsplineReader.h.

Referenced by BsplineReader::setRotate().

saveSplineCoefs

bool saveSplineCoefs

save spline coefficients to storage

Definition at line 49 of file BsplineReader.h.

Referenced by BsplineReader::setCommon().

spo2band

std::vector<std::vector<int> > spo2band

map from spo index to band index

Definition at line 53 of file BsplineReader.h.

Referenced by BsplineReader::create_spline_set(), and BsplineReader::initialize_spo2band().

---

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

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