RadialOrbitalSetBuilder< SoaAtomicBasisSet< MultiFunctorAdapter< FN >, SH > > Class Template Reference

Inheritance diagram for RadialOrbitalSetBuilder< SoaAtomicBasisSet< MultiFunctorAdapter< FN >, SH > >:

Collaboration diagram for RadialOrbitalSetBuilder< SoaAtomicBasisSet< MultiFunctorAdapter< FN >, SH > >:

Public Types
using	COT = SoaAtomicBasisSet< MultiFunctorAdapter< FN >, SH >
using	RadialOrbital_t = MultiFunctorAdapter< FN >
using	single_type = typename RadialOrbital_t::single_type
Public Types inherited from MPIObjectBase
using	mpi_comm_type = Communicate::mpi_comm_type

Public Member Functions
	RadialOrbitalSetBuilder (Communicate *comm, COT &aos)
	constructor More...
bool	addGrid (xmlNodePtr cur, const std::string &rad_type)
	implement functions used by AOBasisBuilder More...
bool	addGridH5 (hdf_archive &hin)
bool	openNumericalBasisH5 (xmlNodePtr cur)
bool	put (xmlNodePtr cur)
bool	addRadialOrbital (xmlNodePtr cur, const std::string &rad_type, const QuantumNumberType &nlms)
bool	addRadialOrbitalH5 (hdf_archive &hin, const std::string &rad_type, const QuantumNumberType &nlms)
void	finalize ()
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
	orbitals to build More...

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 FN, typename SH>
class qmcplusplus::RadialOrbitalSetBuilder< SoaAtomicBasisSet< MultiFunctorAdapter< FN >, SH > >

Definition at line 190 of file MultiFunctorAdapter.h.

Member Typedef Documentation

COT

using COT = SoaAtomicBasisSet<MultiFunctorAdapter<FN>, SH>

Definition at line 193 of file MultiFunctorAdapter.h.

RadialOrbital_t

using RadialOrbital_t = MultiFunctorAdapter<FN>

Definition at line 194 of file MultiFunctorAdapter.h.

single_type

using single_type = typename RadialOrbital_t::single_type

Definition at line 195 of file MultiFunctorAdapter.h.

Constructor & Destructor Documentation

RadialOrbitalSetBuilder()

RadialOrbitalSetBuilder ( Communicate *  comm, COT &  aos  )

inline

constructor

Definition at line 203 of file MultiFunctorAdapter.h.

: MPIObjectBase(comm), Normalized(true), m_orbitals(aos) {}

Member Function Documentation

addGrid()

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

inline

implement functions used by AOBasisBuilder

Definition at line 206 of file MultiFunctorAdapter.h.

{ return true; }

addGridH5()

bool addGridH5 ( hdf_archive &  hin )

inline

Definition at line 207 of file MultiFunctorAdapter.h.

{ return true; }

addRadialOrbital()

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

inline

Definition at line 217 of file MultiFunctorAdapter.h.

References RadialOrbitalSetBuilder< COT >::m_orbitals, RadialOrbitalSetBuilder< COT >::Normalized, and qmcplusplus::q_l.

  {
    auto radorb = std::make_unique<single_type>(nlms[q_l], Normalized);
    radorb->putBasisGroup(cur);

    m_orbitals.RnlID.push_back(nlms);
    m_orbitals.MultiRnl.Rnl.push_back(std::move(radorb));
    return true;
  }

addRadialOrbitalH5()

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

inline

Definition at line 227 of file MultiFunctorAdapter.h.

References RadialOrbitalSetBuilder< COT >::hin, RadialOrbitalSetBuilder< COT >::m_orbitals, MPIObjectBase::myComm, RadialOrbitalSetBuilder< COT >::Normalized, and qmcplusplus::q_l.

  {
    auto radorb = std::make_unique<single_type>(nlms[q_l], Normalized);
    radorb->putBasisGroupH5(hin, *myComm);

    m_orbitals.RnlID.push_back(nlms);
    m_orbitals.MultiRnl.Rnl.push_back(std::move(radorb));

    return true;
  }

finalize()

void finalize ( )

inline

Definition at line 238 of file MultiFunctorAdapter.h.

References RadialOrbitalSetBuilder< COT >::m_orbitals.

  {
    m_orbitals.setRmax(0); //set Rmax
  }

openNumericalBasisH5()

bool openNumericalBasisH5 ( xmlNodePtr  cur )

inline

Definition at line 208 of file MultiFunctorAdapter.h.

{ return true; }

put()

bool put ( xmlNodePtr  cur )

inline

Definition at line 209 of file MultiFunctorAdapter.h.

References getXMLAttributeValue(), qmcplusplus::lowerCase(), and RadialOrbitalSetBuilder< COT >::Normalized.

  {
    const std::string a(lowerCase(getXMLAttributeValue(cur, "normalized")));
    if (a == "no")
      Normalized = false;
    return true;
  }

Member Data Documentation

m_orbitals

COT& m_orbitals

orbitals to build

Definition at line 200 of file MultiFunctorAdapter.h.

Normalized

bool Normalized

true, if the RadialOrbitalType is normalized

Definition at line 198 of file MultiFunctorAdapter.h.

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

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