class to handle various name conventions for hdf5 file More...

Inheritance diagram for PWParameterSet:

Collaboration diagram for PWParameterSet:

Public Member Functions
	PWParameterSet (Communicate *comm)

bool	put (xmlNodePtr cur)

void	checkVersion (hdf_archive &h)

double	getEcut (double ecut)

bool	getEigVectorType (hid_t h)
	get the dimensions of the eigenvectors More...

bool	hasComplexData (hdf_archive &h)

std::string	getTwistAngleName ()

std::string	getTwistName ()

std::string	getTwistName (int i)

std::string	getBandName (int ib, int ispin)

std::string	getBandName (int ib)

std::string	getSpinName (int ispin)

std::string	getEigVectorName (const std::string &hg, int ib, int ispin)

std::string	getEigVectorName (int ib, int ispin)

std::string	getCenterName (const std::string &hg, int ib)

std::string	getOriginName (const std::string &hg, int ib)

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	hasSpin
	true if spin channel exists More...

TinyVector< int, 2 >	version
	version More...

int	twistIndex
	index of the twist angle More...

int	numBands
	number of input bands More...

double	Ecut
	energy cutoff for QMC wavefunction More...

double	Rcut
	cutoff radius for truncated orbitals More...

double	BufferRadius
	radius of buffer layer for truncated orbitals More...

TinyVector< int, OHMMS_DIM >	BoxDup
	cell multiplications More...

std::string	paramTag
	tag for the parameters More...

std::string	basisTag
	tag for the basis More...

std::string	pwTag
	tag for the planewaves More...

std::string	pwMultTag
	tag for the multipliers of the planewaves More...

std::string	eigTag
	tag for eigentstates More...

std::string	twistTag
	tag for twist angles More...

std::string	bandTag
	tag for the band More...

std::string	spinTag
	tag for the spin More...

std::string	eigvecTag
	tag for eigvector More...

ParameterSet	m_param
	xml processor More...

Additional Inherited Members
Public Types inherited from MPIObjectBase
using	mpi_comm_type = Communicate::mpi_comm_type

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

class to handle various name conventions for hdf5 file

Definition at line 30 of file PWParameterSet.h.

Constructor & Destructor Documentation

◆ PWParameterSet()

PWParameterSet ( Communicate * comm )

Definition at line 25 of file PWParameterSet.cpp.

References ParameterSet::add(), PWParameterSet::bandTag, PWParameterSet::basisTag, PWParameterSet::BoxDup, PWParameterSet::BufferRadius, PWParameterSet::eigTag, PWParameterSet::eigvecTag, PWParameterSet::m_param, PWParameterSet::paramTag, PWParameterSet::pwMultTag, PWParameterSet::pwTag, PWParameterSet::Rcut, OhmmsElementBase::setName(), PWParameterSet::spinTag, PWParameterSet::twistIndex, and PWParameterSet::twistTag.

     : MPIObjectBase(comm),
       hasSpin(true),
       twistIndex(0),
       numBands(0),
       Ecut(-1),
       Rcut(-1),
       BufferRadius(-1),
       BoxDup(1),
       paramTag("parameters"),
       basisTag("basis"),
       pwTag("planewaves"),
       pwMultTag("multipliers"),
       eigTag("eigenstates"),
       twistTag("twist"),
       bandTag("band"),
       spinTag("spin"),
       eigvecTag("eigenvector")
 {
   m_param.setName("h5tag");
   m_param.add(twistIndex, "twistIndex");
   m_param.add(Rcut, "rcut");
   m_param.add(BufferRadius, "bufferLayer");
   m_param.add(BoxDup, "expand");
   m_param.add(paramTag, "parameters");
   m_param.add(basisTag, "basis");
   m_param.add(pwTag, "planewaves");
   m_param.add(pwMultTag, "multiplers");
   m_param.add(eigTag, "eigenstates");
   m_param.add(twistTag, "twist");
   m_param.add(bandTag, "band");
   m_param.add(spinTag, "spin");
   m_param.add(eigvecTag, "eigenvector");
 }

Member Function Documentation

◆ checkVersion()

void checkVersion ( hdf_archive & h )

Definition at line 183 of file PWParameterSet.cpp.

References APP_ABORT, qmcplusplus::app_log(), PWParameterSet::bandTag, PWParameterSet::basisTag, Communicate::bcast(), PWParameterSet::eigTag, hdf_archive::getFileID(), PWParameterSet::hasSpin, MPIObjectBase::is_manager(), MPIObjectBase::myComm, PWParameterSet::paramTag, PWParameterSet::pwMultTag, PWParameterSet::pwTag, hdf_archive::read(), PWParameterSet::twistTag, and PWParameterSet::version.

 {
   if (is_manager())
   {
     hid_t dataset         = H5Dopen(h.getFileID(), "version", H5P_DEFAULT);
     hid_t datatype        = H5Dget_type(dataset);
     H5T_class_t classtype = H5Tget_class(datatype);
     H5Tclose(datatype);
     H5Dclose(dataset);
     if (classtype == H5T_INTEGER)
     {
       h.read(version, "version");
     }
     else if (classtype == H5T_FLOAT)
     {
       TinyVector<double, 2> vt;
       h.read(vt, "version");
       version[0] = static_cast<int>(vt[0]);
       version[1] = static_cast<int>(vt[1]);
     }
     else
     {
       APP_ABORT("PWParameterSet::checkVersion  The type of version is not integer or double.");
     }
   }
   myComm->bcast(version);
   app_log() << "\tWavefunction HDF version: " << version[0] << "." << version[1] << std::endl;
   if (version[0] == 0)
   {
     if (version[1] == 11)
     {
       hasSpin   = false;
       paramTag  = "parameters_0";
       basisTag  = "basis_1";
       pwTag     = "planewaves";
       pwMultTag = "multipliers";
       eigTag    = "eigenstates_3";
       twistTag  = "twist_";
       bandTag   = "band_";
     }
     else if (version[1] == 10)
     {
       pwMultTag = "planewaves";
       pwTag     = "0";
     }
   }
 }

◆ getBandName() [1/2]

std::string getBandName	(	int	ib,
		int	ispin
	)

Definition at line 121 of file PWParameterSet.cpp.

 {
   std::ostringstream oss;
   oss << "spin_" << ispin << "/"
       << "state_" << ib;
   return oss.str();
 }

◆ getBandName() [2/2]

std::string getBandName ( int ib )

Definition at line 169 of file PWParameterSet.cpp.

References PWParameterSet::bandTag.

 {
   std::ostringstream oss;
   oss << bandTag << ib;
   return oss.str();
 }

◆ getCenterName()

std::string getCenterName	(	const std::string &	hg,
		int	ib
	)

Definition at line 142 of file PWParameterSet.cpp.

References PWParameterSet::bandTag.

 {
   std::ostringstream oss;
   oss << hg << "/" << bandTag << ib << "/center";
   return oss.str();
 }

◆ getEcut()

double getEcut ( double ecut )

Definition at line 60 of file PWParameterSet.cpp.

References PWParameterSet::Ecut.

 {
   if (Ecut < 0 || Ecut >= ecut)
     Ecut = ecut;
   return Ecut;
 }

◆ getEigVectorName() [1/2]

std::string getEigVectorName	(	const std::string &	hg,
		int	ib,
		int	ispin
	)

Definition at line 129 of file PWParameterSet.cpp.

References PWParameterSet::bandTag, PWParameterSet::hasSpin, and PWParameterSet::spinTag.

 {
   std::ostringstream oss;
   oss << hg << "/" << bandTag << ib;
   //if(version[1]==10)
   if (hasSpin)
   {
     oss << "/" << spinTag << ispin;
   }
   oss << "/eigenvector";
   return oss.str();
 }

◆ getEigVectorName() [2/2]

std::string getEigVectorName	(	int	ib,
		int	ispin
	)

Definition at line 156 of file PWParameterSet.cpp.

References PWParameterSet::bandTag, PWParameterSet::eigTag, PWParameterSet::hasSpin, PWParameterSet::spinTag, PWParameterSet::twistIndex, and PWParameterSet::twistTag.

 {
   std::ostringstream oss;
   oss << "/" << eigTag << "/" << twistTag << twistIndex << "/" << bandTag << ib;
   //if(version[1]==10)
   if (hasSpin)
   {
     oss << "/" << spinTag << ispin;
   }
   oss << "/eigenvector";
   return oss.str();
 }

◆ getEigVectorType()

bool getEigVectorType ( hid_t h )

get the dimensions of the eigenvectors

Parameters

h fileid

Returns: true, if the data is complex

Definition at line 67 of file PWParameterSet.cpp.

References PWParameterSet::bandTag, Communicate::bcast(), PWParameterSet::eigTag, PWParameterSet::hasSpin, MPIObjectBase::is_manager(), MPIObjectBase::myComm, MPIObjectBase::rank(), PWParameterSet::spinTag, PWParameterSet::twistIndex, and PWParameterSet::twistTag.

 {
   int rank = 0;
   if (is_manager())
   {
     std::ostringstream oss;
     oss << "/" << eigTag << "/" << twistTag << twistIndex << "/" << bandTag << 0;
     //if(version[1]==10)
     if (hasSpin)
       oss << "/" << spinTag << 0;
     oss << "/eigenvector";
     hsize_t dimTot[4];
     hid_t dataset   = H5Dopen(h, oss.str().c_str(), H5P_DEFAULT);
     hid_t dataspace = H5Dget_space(dataset);
     rank            = H5Sget_simple_extent_ndims(dataspace);
     int status_n    = H5Sget_simple_extent_dims(dataspace, dimTot, NULL);
   }
   myComm->bcast(rank);
   return rank == 4;
 }

◆ getOriginName()

std::string getOriginName	(	const std::string &	hg,
		int	ib
	)

Definition at line 149 of file PWParameterSet.cpp.

References PWParameterSet::bandTag.

 {
   std::ostringstream oss;
   oss << hg << "/" << bandTag << ib << "/origin";
   return oss.str();
 }

◆ getSpinName()

std::string getSpinName ( int ispin )

Definition at line 176 of file PWParameterSet.cpp.

References PWParameterSet::spinTag.

 {
   std::ostringstream oss;
   oss << spinTag << ispin;
   return oss.str();
 }

◆ getTwistAngleName()

std::string getTwistAngleName ( )

Definition at line 105 of file PWParameterSet.cpp.

References PWParameterSet::eigTag, PWParameterSet::twistIndex, and PWParameterSet::twistTag.

 {
   std::ostringstream oss;
   oss << eigTag << "/" << twistTag << twistIndex << "/twist_angle";
   return oss.str();
 }

◆ getTwistName() [1/2]

std::string getTwistName ( )

Definition at line 112 of file PWParameterSet.cpp.

References PWParameterSet::twistIndex.

112 { return getTwistName(twistIndex); }

qmcplusplus::PWParameterSet::twistIndex

int twistIndex

index of the twist angle

Definition: PWParameterSet.h:37

qmcplusplus::PWParameterSet::getTwistName

std::string getTwistName()

Definition: PWParameterSet.cpp:112

◆ getTwistName() [2/2]

std::string getTwistName ( int i )

Definition at line 114 of file PWParameterSet.cpp.

References PWParameterSet::twistTag.

 {
   std::ostringstream oss;
   oss << twistTag << i;
   return oss.str();
 }

◆ hasComplexData()

bool hasComplexData ( hdf_archive & h )

Definition at line 88 of file PWParameterSet.cpp.

References Communicate::bcast(), MPIObjectBase::is_manager(), MPIObjectBase::myComm, PWParameterSet::paramTag, and hdf_archive::read().

 {
   int iscomplex = 0;
   // Should be the tag "/electrons/psi_r_is_complex", but the test HDF files
   //  don't have this set
 #if 0
   if(is_manager())
   {
     std::ostringstream oss;
     oss << paramTag << "/complex_coefficients";
     h_file.read(iscomplex, oss.str());
   }
 #endif
   myComm->bcast(iscomplex);
   return iscomplex;
 }

◆ put()

bool put ( xmlNodePtr cur )

inline

Definition at line 71 of file PWParameterSet.h.

References PWParameterSet::m_param, and ParameterSet::put().

71 { return m_param.put(cur); }

qmcplusplus::PWParameterSet::m_param

ParameterSet m_param

xml processor

Definition: PWParameterSet.h:67

ParameterSet::put

bool put(std::istream &is) override

read from std::istream

Definition: ParameterSet.h:42

Member Data Documentation

◆ bandTag

std::string bandTag

tag for the band

Definition at line 61 of file PWParameterSet.h.

Referenced by PWParameterSet::checkVersion(), PWParameterSet::getBandName(), PWParameterSet::getCenterName(), PWParameterSet::getEigVectorName(), PWParameterSet::getEigVectorType(), PWParameterSet::getOriginName(), and PWParameterSet::PWParameterSet().

◆ basisTag

std::string basisTag

tag for the basis

Definition at line 51 of file PWParameterSet.h.

Referenced by PWParameterSet::checkVersion(), and PWParameterSet::PWParameterSet().

◆ BoxDup

TinyVector<int, OHMMS_DIM> BoxDup

cell multiplications

Definition at line 47 of file PWParameterSet.h.

Referenced by PWParameterSet::PWParameterSet().

◆ BufferRadius

double BufferRadius

radius of buffer layer for truncated orbitals

Definition at line 45 of file PWParameterSet.h.

Referenced by PWParameterSet::PWParameterSet().

◆ Ecut

double Ecut

energy cutoff for QMC wavefunction

Definition at line 41 of file PWParameterSet.h.

Referenced by PWParameterSet::getEcut().

◆ eigTag

std::string eigTag

tag for eigentstates

Definition at line 57 of file PWParameterSet.h.

Referenced by PWParameterSet::checkVersion(), PWParameterSet::getEigVectorName(), PWParameterSet::getEigVectorType(), PWParameterSet::getTwistAngleName(), and PWParameterSet::PWParameterSet().

◆ eigvecTag

std::string eigvecTag

tag for eigvector

Definition at line 65 of file PWParameterSet.h.

Referenced by PWParameterSet::PWParameterSet().

◆ hasSpin

bool hasSpin

true if spin channel exists

Definition at line 33 of file PWParameterSet.h.

Referenced by PWParameterSet::checkVersion(), PWParameterSet::getEigVectorName(), and PWParameterSet::getEigVectorType().

◆ m_param

ParameterSet m_param

xml processor

Definition at line 67 of file PWParameterSet.h.

Referenced by PWParameterSet::put(), and PWParameterSet::PWParameterSet().

◆ numBands

int numBands

number of input bands

Definition at line 39 of file PWParameterSet.h.

◆ paramTag

std::string paramTag

tag for the parameters

Definition at line 49 of file PWParameterSet.h.

Referenced by PWParameterSet::checkVersion(), PWParameterSet::hasComplexData(), and PWParameterSet::PWParameterSet().

◆ pwMultTag

std::string pwMultTag

tag for the multipliers of the planewaves

Definition at line 55 of file PWParameterSet.h.

Referenced by PWParameterSet::checkVersion(), and PWParameterSet::PWParameterSet().

◆ pwTag

std::string pwTag

tag for the planewaves

Definition at line 53 of file PWParameterSet.h.

Referenced by PWParameterSet::checkVersion(), and PWParameterSet::PWParameterSet().

◆ Rcut

double Rcut

cutoff radius for truncated orbitals

Definition at line 43 of file PWParameterSet.h.

Referenced by PWParameterSet::PWParameterSet().

◆ spinTag

std::string spinTag

tag for the spin

Definition at line 63 of file PWParameterSet.h.

Referenced by PWParameterSet::getEigVectorName(), PWParameterSet::getEigVectorType(), PWParameterSet::getSpinName(), and PWParameterSet::PWParameterSet().

◆ twistIndex

int twistIndex

index of the twist angle

Definition at line 37 of file PWParameterSet.h.

Referenced by PWParameterSet::getEigVectorName(), PWParameterSet::getEigVectorType(), PWParameterSet::getTwistAngleName(), PWParameterSet::getTwistName(), and PWParameterSet::PWParameterSet().

◆ twistTag

std::string twistTag

tag for twist angles

Definition at line 59 of file PWParameterSet.h.

Referenced by PWParameterSet::checkVersion(), PWParameterSet::getEigVectorName(), PWParameterSet::getEigVectorType(), PWParameterSet::getTwistAngleName(), PWParameterSet::getTwistName(), and PWParameterSet::PWParameterSet().

◆ version

TinyVector<int, 2> version

version

Definition at line 35 of file PWParameterSet.h.

Referenced by PWParameterSet::checkVersion().

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

/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/PlaneWave/PWParameterSet.h
/home/pk7/projects/qmc/for_cron_doxygen/qmcpack/src/QMCWaveFunctions/PlaneWave/PWParameterSet.cpp

Public Member Functions

Public Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ PWParameterSet()

Member Function Documentation

◆ checkVersion()

◆ getBandName() [1/2]

◆ getBandName() [2/2]

◆ getCenterName()

◆ getEcut()

◆ getEigVectorName() [1/2]

◆ getEigVectorName() [2/2]

◆ getEigVectorType()

◆ getOriginName()

◆ getSpinName()

◆ getTwistAngleName()

◆ getTwistName() [1/2]

◆ getTwistName() [2/2]

◆ hasComplexData()

◆ put()

Member Data Documentation

◆ bandTag

◆ basisTag

◆ BoxDup

◆ BufferRadius

◆ Ecut

◆ eigTag

◆ eigvecTag

◆ hasSpin

◆ m_param

◆ numBands

◆ paramTag

◆ pwMultTag

◆ pwTag

◆ Rcut

◆ spinTag

◆ twistIndex

◆ twistTag

◆ version