FreeOrbitalBuilder Class Reference

Inheritance diagram for FreeOrbitalBuilder:

Collaboration diagram for FreeOrbitalBuilder:

Public Member Functions
	FreeOrbitalBuilder (ParticleSet &els, Communicate *comm, xmlNodePtr cur)
	~FreeOrbitalBuilder ()
std::unique_ptr< SPOSet >	createSPOSetFromXML (xmlNodePtr cur) override
	create an sposet from xml (legacy) 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 Member Functions
bool	in_list (const int j, const std::vector< int > l)

Private Attributes
ParticleSet &	targetPtcl

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

Definition at line 8 of file FreeOrbitalBuilder.h.

Constructor & Destructor Documentation

FreeOrbitalBuilder()

FreeOrbitalBuilder	(	ParticleSet &	els,
		Communicate *	comm,
		xmlNodePtr	cur
	)

Definition at line 9 of file FreeOrbitalBuilder.cpp.

    : SPOSetBuilder("PW", comm), targetPtcl(els)
{}

~FreeOrbitalBuilder()

~FreeOrbitalBuilder ( )

inline

Definition at line 12 of file FreeOrbitalBuilder.h.

{}

Member Function Documentation

createSPOSetFromXML()

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

overridevirtual

create an sposet from xml (legacy)

Implements SPOSetBuilder.

Definition at line 13 of file FreeOrbitalBuilder.cpp.

References qmcplusplus::abs(), OhmmsAttributeSet::add(), qmcplusplus::app_log(), qmcplusplus::ceil(), qmcplusplus::Units::charge::e, ParticleSet::getLattice(), FreeOrbitalBuilder::in_list(), KContainer::kpts, KContainer::kpts_cart, qmcplusplus::lattice, KContainer::minusk, OhmmsAttributeSet::put(), ParticleSet::setTwist(), TinyVector< T, D >::size(), FreeOrbitalBuilder::targetPtcl, and KContainer::updateKLists().

{
  int norb = -1;
  std::string spo_object_name;
  PosType twist(0.0);
  OhmmsAttributeSet attrib;
  attrib.add(norb, "size");
  attrib.add(twist, "twist");
  attrib.add(spo_object_name, "name");
  attrib.put(cur);

  if (norb < 0)
    throw std::runtime_error("free orbital SPO set require the \"size\" input");

  auto lattice = targetPtcl.getLattice();

  PosType tvec = lattice.k_cart(twist);
#ifdef QMC_COMPLEX
  const int npw = norb;
  targetPtcl.setTwist(twist);
  app_log() << "twist fraction = " << twist << std::endl;
  app_log() << "twist cartesian = " << tvec << std::endl;
#else
  const int npw = std::ceil((norb + 1.0) / 2);
  if (2 * npw - 1 != norb)
  {
    std::ostringstream msg;
    msg << "norb = " << norb << " npw = " << npw;
    msg << " cannot be ran in real PWs (sin, cos)" << std::endl;
    msg << "either use complex build or change the size of SPO set" << std::endl;
    msg << "ideally, set size to a closed shell of PWs." << std::endl;
    throw std::runtime_error(msg.str());
  }
  for (int ldim = 0; ldim < twist.size(); ldim++)
  {
    if (std::abs(twist[ldim]) > 1e-16)
      throw std::runtime_error("no twist for real orbitals");
  }
#endif

  // extract npw k-points from container
  // kpts_cart is sorted by magnitude
  std::vector<PosType> kpts(npw);
  KContainer klists;
  RealType kcut = lattice.LR_kc; // to-do: reduce kcut to >~ kf
  klists.updateKLists(lattice, kcut, lattice.ndim, twist);

  // k0 is not in kpts_cart
  kpts[0] = tvec;
#ifdef QMC_COMPLEX
  for (int ik = 1; ik < npw; ik++)
  {
    kpts[ik] = klists.kpts_cart[ik - 1];
  }
#else
  const int nktot = klists.kpts.size();
  std::vector<int> mkidx(npw, 0);
  int ik = 1;
  for (int jk = 0; jk < nktot; jk++)
  {
    // check if -k is already chosen
    const int jmk = klists.minusk[jk];
    if (in_list(jk, mkidx))
      continue;
    // if not, then add this kpoint
    kpts[ik]  = klists.kpts_cart[jk];
    mkidx[ik] = jmk; // keep track of its minus
    ik++;
    if (ik >= npw)
      break;
  }
#endif
  auto sposet = std::make_unique<FreeOrbital>(spo_object_name, kpts);
  sposet->report("  ");
  return sposet;
}

in_list()

bool in_list ( const int  j, const std::vector< int >  l  )

private

Definition at line 90 of file FreeOrbitalBuilder.cpp.

Referenced by FreeOrbitalBuilder::createSPOSetFromXML().

{
  for (int i = 0; i < l.size(); i++)
  {
    if (j == l[i])
      return true;
  }
  return false;
}

Member Data Documentation

targetPtcl

ParticleSet& targetPtcl

private

Definition at line 17 of file FreeOrbitalBuilder.h.

Referenced by FreeOrbitalBuilder::createSPOSetFromXML().

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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/ElectronGas/FreeOrbitalBuilder.h
• /home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/ElectronGas/FreeOrbitalBuilder.cpp