RadialOrbitalSetBuilder< COT > Class Template Reference

Build a set of radial orbitals at the origin. More...

Inheritance diagram for RadialOrbitalSetBuilder< COT >:

Collaboration diagram for RadialOrbitalSetBuilder< COT >:

Public Types
using	RealType = typename COT::RealType
using	RadialOrbitalType = typename COT::RadialOrbital_t
using	GridType = typename COT::GridType
Public Types inherited from MPIObjectBase
using	mpi_comm_type = Communicate::mpi_comm_type

Public Member Functions
	RadialOrbitalSetBuilder (Communicate *comm, COT &aos, int radial_grid_size=1001)
	constructor More...
bool	addGrid (xmlNodePtr cur, const std::string &rad_type)
	add a grid More...
bool	addGridH5 (hdf_archive &hin)
bool	addRadialOrbital (xmlNodePtr cur, const std::string &m_infunctype, const QuantumNumberType &nlms)
	add a radial functor More...
bool	addRadialOrbitalH5 (hdf_archive &hin, const std::string &radtype, const QuantumNumberType &nlms)
void	finalize ()
	This is when the radial orbitals are actually created. More...
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)

Public Attributes
bool	Normalized
	true, if the RadialOrbitalType is normalized More...
COT &	m_orbitals
	the atomic orbitals More...
std::unique_ptr< GridType >	input_grid
	input grid in case transform is needed More...
QuantumNumberType	m_nlms
	the quantum number of this node More...

Private Member Functions
void	addGaussian (xmlNodePtr cur)
void	addGaussianH5 (hdf_archive &hin)
void	addSlater (xmlNodePtr cur)
template<typename Fin , typename T >
T	find_cutoff (Fin &in, T rmax)
	compute the safe cutoff radius of a radial functor More...

Private Attributes
hdf_archive	hin
	hdf file only for numerical basis h5 file generated by SQD More...
int	radial_grid_size_
	Number of grid points. More...
RealType	m_rcut
	maximum cutoff for an orbital, could come from XML always set to -1 by constructor More...
RealType	m_rcut_safe
	safe common cutoff radius More...
std::vector< std::unique_ptr< TransformerBase< RealType > > >	radTemp
	radial functors to be finalized More...
std::tuple< int, double, double >	grid_param_in

Additional Inherited Members
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

template<typename COT>
class qmcplusplus::RadialOrbitalSetBuilder< COT >

Build a set of radial orbitals at the origin.

For a center,

• only one grid is used
• any number of radial orbitals
• using MultiQuinticSpline1D
• Gaussian and Slater mixing allowed
• Slater's are assumed to fit in a 100 rmax grid

Definition at line 187 of file MultiFunctorAdapter.h.

Member Typedef Documentation

GridType

using GridType = typename COT::GridType

Definition at line 95 of file RadialOrbitalSetBuilder.h.

RadialOrbitalType

using RadialOrbitalType = typename COT::RadialOrbital_t

Definition at line 94 of file RadialOrbitalSetBuilder.h.

RealType

using RealType = typename COT::RealType

Definition at line 93 of file RadialOrbitalSetBuilder.h.

Constructor & Destructor Documentation

RadialOrbitalSetBuilder()

RadialOrbitalSetBuilder	(	Communicate *	comm,
		COT &	aos,
		int	radial_grid_size = 1001
	)

constructor

Definition at line 155 of file RadialOrbitalSetBuilder.h.

    : MPIObjectBase(comm), Normalized(true), m_orbitals(aos), radial_grid_size_(radial_grid_size), m_rcut(-1.0)
{}

Member Function Documentation

addGaussian()

void addGaussian ( xmlNodePtr  cur )

private

Definition at line 284 of file RadialOrbitalSetBuilder.h.

References GaussianCombo< T >::putBasisGroup().

{
  int L          = m_nlms[1];
  using gto_type = GaussianCombo<OHMMS_PRECISION_FULL>;
  auto gset      = std::make_unique<gto_type>(L, Normalized);
  gset->putBasisGroup(cur);
  //Warning::Magic Number for max rmax of gaussians
  RealType r0 = find_cutoff(*gset, 100.);
  m_rcut_safe = std::max(m_rcut_safe, r0);
  radTemp.push_back(std::make_unique<A2NTransformer<RealType, gto_type>>(std::move(gset)));
  m_orbitals.RnlID.push_back(m_nlms);
}

addGaussianH5()

void addGaussianH5 ( hdf_archive &  hin )

private

Definition at line 299 of file RadialOrbitalSetBuilder.h.

References GaussianCombo< T >::putBasisGroupH5().

{
  int L          = m_nlms[1];
  using gto_type = GaussianCombo<OHMMS_PRECISION_FULL>;
  auto gset      = std::make_unique<gto_type>(L, Normalized);
  gset->putBasisGroupH5(hin, *myComm);
  //at least gamess derived xml seems to provide the max its grid goes to
  //So in priniciple this 100 should be coming in from input
  //m_rcut seems like it once served this purpose but is somehow
  //a class global variable even though it should apply here and
  //similar locations on a function by function basis.
  RealType r0 = find_cutoff(*gset, 100.);
  m_rcut_safe = 6 * std::max(m_rcut_safe, r0);
  radTemp.push_back(std::make_unique<A2NTransformer<RealType, gto_type>>(std::move(gset)));
  m_orbitals.RnlID.push_back(m_nlms);
}

addGrid()

bool addGrid	(	xmlNodePtr	cur,
		const std::string &	rad_type
	)

add a grid

Definition at line 160 of file RadialOrbitalSetBuilder.h.

References OneDimGridFactory::createGrid().

Referenced by AOBasisBuilder< COT >::createAOSet().

{
  if (rad_type == "Numerical")
  {
    hin.push("grid");
    addGridH5(hin);
    hin.pop();
  }
  else
    input_grid = OneDimGridFactory::createGrid(cur);

  //set zero to use std::max
  m_rcut_safe = 0;

  return true;
}

addGridH5()

bool addGridH5

(

hdf_archive &

hin

)

Definition at line 178 of file RadialOrbitalSetBuilder.h.

References qmcplusplus::app_log(), and hdf_archive::read().

Referenced by AOBasisBuilder< COT >::createAOSetH5().

{
  app_log() << "   Grid is created by the input parameters in h5" << std::endl;

  std::string gridtype;
  if (myComm->rank() == 0)
  {
    hin.read(gridtype, "grid_type");
  }
  myComm->bcast(gridtype);

  int npts    = 0;
  RealType ri = 0.0, rf = 10.0, rmax_safe = 10;
  if (myComm->rank() == 0)
  {
    double tt = 0;
    hin.read(tt, "grid_ri");
    ri = tt;
    hin.read(tt, "grid_rf");
    rf = tt;
    // Ye TODO: grid handling will all moved to XML.
    //hin.read(tt, "rmax_safe");
    //rmax_safe = tt;
    hin.read(npts, "grid_npts");
  }
  myComm->bcast(ri);
  myComm->bcast(rf);
  myComm->bcast(rmax_safe);
  myComm->bcast(npts);

  if (gridtype.empty())
    myComm->barrier_and_abort("Grid type is not specified.");

  if (gridtype == "log")
  {
    app_log() << "    Using log grid ri = " << ri << " rf = " << rf << " npts = " << npts << std::endl;
    input_grid = std::make_unique<LogGrid<RealType>>();
  }
  else if (gridtype == "linear")
  {
    app_log() << "    Using linear grid ri = " << ri << " rf = " << rf << " npts = " << npts << std::endl;
    input_grid = std::make_unique<LinearGrid<RealType>>();
  }

  input_grid->set(ri, rf, npts);

  //set zero to use std::max
  m_rcut_safe = 0;

  return true;
}

addRadialOrbital()

bool addRadialOrbital	(	xmlNodePtr	cur,
		const std::string &	m_infunctype,
		const QuantumNumberType &	nlms
	)

add a radial functor

Add a new Slater Type Orbital with quantum numbers .

Parameters

cur	xml element
nlms	quantum number
cur	the current xmlNode to be processed
nlms	a vector containing the quantum numbers

Returns

true is succeeds

Definition at line 237 of file RadialOrbitalSetBuilder.h.

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

Referenced by AOBasisBuilder< COT >::createAOSet().

{
  std::string radtype(m_infunctype);
  std::string dsname("0");
  OhmmsAttributeSet aAttrib;
  aAttrib.add(radtype, "type");
  aAttrib.add(m_rcut, "rmax");
  aAttrib.add(dsname, "ds");
  aAttrib.put(cur);
  m_nlms = nlms;
  if (radtype == "Gaussian" || radtype == "GTO")
    addGaussian(cur);
  else if (radtype == "Slater" || radtype == "STO")
    addSlater(cur);
  else
    myComm->barrier_and_abort("Purely numerical atomic orbitals are not supported any longer.");
  return true;
}

addRadialOrbitalH5()

bool addRadialOrbitalH5	(	hdf_archive &	hin,
		const std::string &	radtype,
		const QuantumNumberType &	nlms
	)

Definition at line 259 of file RadialOrbitalSetBuilder.h.

References hdf_archive::read().

Referenced by AOBasisBuilder< COT >::createAOSetH5().

{
  std::string dsname("0");
  std::string radtype(radtype_atomicBasisSet);
  if (myComm->rank() == 0)
    hin.read(radtype, "type");
  myComm->bcast(radtype);

  m_nlms = nlms;
  if (radtype == "Gaussian" || radtype == "GTO")
    addGaussianH5(hin);
  else if (radtype == "Slater" || radtype == "STO")
    // addSlaterH5(hin);
    myComm->barrier_and_abort(
        " RadType: Slater. Any type other than Gaussian not implemented in H5 format. Please contact developers.");
  else
    myComm->barrier_and_abort(
        " RadType: Numerical. Any type other than Gaussian not implemented in H5 format. Please contact developers.");
  return true;
}

addSlater()

void addSlater ( xmlNodePtr  cur )

private

Definition at line 352 of file RadialOrbitalSetBuilder.h.

References SlaterCombo< T >::putBasisGroup().

{
  using sto_type = SlaterCombo<OHMMS_PRECISION_FULL>;
  auto gset      = std::make_unique<sto_type>(m_nlms[1], Normalized);

  gset->putBasisGroup(cur);

  //need a find_cutoff for STO's, but this was previously in finalize and wiping out GTO's m_rcut_safe
  m_rcut_safe = std::max(m_rcut_safe, static_cast<RealType>(100));
  radTemp.push_back(std::make_unique<A2NTransformer<RealType, sto_type>>(std::move(gset)));
  m_orbitals.RnlID.push_back(m_nlms);
}

finalize()

void finalize

(

)

This is when the radial orbitals are actually created.

Definition at line 328 of file RadialOrbitalSetBuilder.h.

References qmcplusplus::app_log(), qmcplusplus::convert(), and qmcplusplus::Units::charge::e.

Referenced by AOBasisBuilder< COT >::createAOSet(), and AOBasisBuilder< COT >::createAOSetH5().

{
  // This is a temporary grid used in conversion, at the full precision of the calculation
  // to reduce error. It doesn't need to be on the heap but this is the result of a
  // series of design decisions requiring a base class pointer here.
  std::unique_ptr<OneDimGridBase<OHMMS_PRECISION_FULL>> grid_prec;
  grid_prec = std::make_unique<LogGrid<OHMMS_PRECISION_FULL>>();
  // FIXME: should not hard-coded, probably should be input grid
  grid_prec->set(1.e-6, m_rcut_safe, 1001);

  auto& multiset  = m_orbitals.MultiRnl;
  const int norbs = radTemp.size();
  multiset.initialize(*grid_prec, norbs);

  for (int ib = 0; ib < norbs; ++ib)
    radTemp[ib]->convert(*grid_prec, multiset, ib, 5);

  multiset.finalize();

  app_log() << "  Setting cutoff radius " << m_rcut_safe << std::endl << std::endl;
  m_orbitals.setRmax(static_cast<RealType>(m_rcut_safe));
}

find_cutoff()

T find_cutoff ( Fin &  in, T  rmax  )

private

compute the safe cutoff radius of a radial functor

temporary function to compute the cutoff without constructing NGFunctor

Definition at line 371 of file RadialOrbitalSetBuilder.h.

References qmcplusplus::abs(), qmcplusplus::Units::charge::e, and LogGridLight< T >::set().

{
  LogGridLight<OHMMS_PRECISION_FULL> agrid;
  //WARNING Magic number, should come from input or be set somewhere more cnetral.
  const OHMMS_PRECISION_FULL eps = 1e-6;
  bool too_small                 = true;
  agrid.set(eps, rmax, RadialOrbitalSetBuilder<COT>::radial_grid_size_);
  int i = radial_grid_size_ - 1;
  T r   = rmax;
  while (too_small && i > 0)
  {
    r         = agrid(i--);
    T x       = in.f(r);
    too_small = (std::abs(x) < eps);
  }
  return static_cast<OHMMS_PRECISION_FULL>(r);
}

Member Data Documentation

grid_param_in

std::tuple<int, double, double> grid_param_in

private

Definition at line 151 of file RadialOrbitalSetBuilder.h.

hin

hdf_archive hin

private

hdf file only for numerical basis h5 file generated by SQD

Definition at line 136 of file RadialOrbitalSetBuilder.h.

Referenced by RadialOrbitalSetBuilder< SoaAtomicBasisSet< MultiFunctorAdapter< FN >, SH > >::addRadialOrbitalH5().

input_grid

std::unique_ptr<GridType> input_grid

input grid in case transform is needed

Definition at line 103 of file RadialOrbitalSetBuilder.h.

m_nlms

QuantumNumberType m_nlms

the quantum number of this node

Definition at line 105 of file RadialOrbitalSetBuilder.h.

m_orbitals

COT& m_orbitals

the atomic orbitals

Definition at line 101 of file RadialOrbitalSetBuilder.h.

Referenced by RadialOrbitalSetBuilder< SoaAtomicBasisSet< MultiFunctorAdapter< FN >, SH > >::addRadialOrbital(), RadialOrbitalSetBuilder< SoaAtomicBasisSet< MultiFunctorAdapter< FN >, SH > >::addRadialOrbitalH5(), and RadialOrbitalSetBuilder< SoaAtomicBasisSet< MultiFunctorAdapter< FN >, SH > >::finalize().

m_rcut

RealType m_rcut

private

maximum cutoff for an orbital, could come from XML always set to -1 by constructor

Definition at line 142 of file RadialOrbitalSetBuilder.h.

m_rcut_safe

RealType m_rcut_safe

private

safe common cutoff radius

Definition at line 145 of file RadialOrbitalSetBuilder.h.

Normalized

bool Normalized

true, if the RadialOrbitalType is normalized

Definition at line 99 of file RadialOrbitalSetBuilder.h.

Referenced by RadialOrbitalSetBuilder< SoaAtomicBasisSet< MultiFunctorAdapter< FN >, SH > >::addRadialOrbital(), RadialOrbitalSetBuilder< SoaAtomicBasisSet< MultiFunctorAdapter< FN >, SH > >::addRadialOrbitalH5(), AOBasisBuilder< COT >::createAOSet(), AOBasisBuilder< COT >::createAOSetH5(), and RadialOrbitalSetBuilder< SoaAtomicBasisSet< MultiFunctorAdapter< FN >, SH > >::put().

radial_grid_size_

int radial_grid_size_

private

Number of grid points.

Definition at line 139 of file RadialOrbitalSetBuilder.h.

radTemp

std::vector<std::unique_ptr<TransformerBase<RealType> > > radTemp

private

radial functors to be finalized

Definition at line 149 of file RadialOrbitalSetBuilder.h.

---

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

• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/LCAO/MultiFunctorAdapter.h
• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/LCAO/RadialOrbitalSetBuilder.h