dftfe::groupSymmetryClass Class Reference

density symmetrization based on irreducible Brillouin zone calculation, only relevant for calculations using point group symmetries More...

#include <groupSymmetry.h>

Public Member Functions
	groupSymmetryClass (const MPI_Comm &mpi_comm_parent, const MPI_Comm &mpi_comm_domain, const bool isGroupSymmetry, const bool isTimeReversal)
void	initGroupSymmetry (std::vector< std::vector< double > > &atomLocations, std::vector< std::vector< double > > &domainBoundingVectors, std::vector< bool > &periodicBoundaryConditions, const bool isCollinearSpin=false)
void	reinitGroupSymmetry (std::vector< std::vector< double > > &atomLocations, std::vector< std::vector< double > > &domainBoundingVectors)
void	setupCommPatternForNodalField (const dealii::DoFHandler< 3 > &dofHandler)
bool	computeAtomIdMapsFromGlobalFractionalCoordinates (dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &globalPointCoords)
void	symmetrizeScalarFieldFromLocalValues (distributedCPUVec< double > &scalarField, const dealii::DoFHandler< 3 > &dofHandler)
void	symmetrizeForce (dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &vectorFieldValues) const
void	symmetrizeStress (dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &tensorValues) const
void	reduceKPointGrid (std::vector< double > &kPointCoordinatesFrac, std::vector< double > &kPointWeights) const

Private Attributes
dealii::TimerOutput	computing_timer
const MPI_Comm	d_mpiCommParent
const MPI_Comm	d_mpiCommDomain
const dftfe::uInt	n_mpi_processes
const dftfe::uInt	this_mpi_process
dealii::ConditionalOStream	pcout
dftfe::uInt	d_numSymm
std::vector< std::vector< double > >	d_symmMat
std::vector< std::vector< double > >	d_symmMatCart
std::vector< std::vector< double > >	d_symmMatInverse
std::vector< std::vector< double > >	d_translation
dftfe::uInt	d_numAtoms
dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST >	d_atomicCoordsFrac
dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST >	d_domainBoundingVectors
dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST >	d_domainBoundingVectorsInverse
std::vector< bool >	d_periodicBoundaryConditions
std::vector< std::vector< dftfe::uInt > >	d_pointMapsForSymmetry
const bool	d_isTimeReversal
const bool	d_isGroupSymmetry
std::vector< std::vector< dftfe::uInt > >	localDoFIndexToPointIndexMap
dealii::Utilities::MPI::RemotePointEvaluation< 3, 3 >	remotePointCache
std::vector< dealii::Point< 3 > >	requiredPointCoordinates
dealii::MappingQ1< 3 >	mapping

Detailed Description

density symmetrization based on irreducible Brillouin zone calculation, only relevant for calculations using point group symmetries

Author

Nikhil Kodali

Constructor & Destructor Documentation

groupSymmetryClass()

dftfe::groupSymmetryClass::groupSymmetryClass	(	const MPI_Comm &	mpi_comm_parent,
		const MPI_Comm &	mpi_comm_domain,
		const bool	isGroupSymmetry,
		const bool	isTimeReversal )

groupSymmetryClass constructor

Member Function Documentation

computeAtomIdMapsFromGlobalFractionalCoordinates()

bool dftfe::groupSymmetryClass::computeAtomIdMapsFromGlobalFractionalCoordinates

(

dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &

globalPointCoords

)

initGroupSymmetry()

void dftfe::groupSymmetryClass::initGroupSymmetry	(	std::vector< std::vector< double > > &	atomLocations,
		std::vector< std::vector< double > > &	domainBoundingVectors,
		std::vector< bool > &	periodicBoundaryConditions,
		const bool	isCollinearSpin = false )

reduceKPointGrid()

void dftfe::groupSymmetryClass::reduceKPointGrid	(	std::vector< double > &	kPointCoordinatesFrac,
		std::vector< double > &	kPointWeights ) const

reinitGroupSymmetry()

void dftfe::groupSymmetryClass::reinitGroupSymmetry	(	std::vector< std::vector< double > > &	atomLocations,
		std::vector< std::vector< double > > &	domainBoundingVectors )

setupCommPatternForNodalField()

void dftfe::groupSymmetryClass::setupCommPatternForNodalField

(

const dealii::DoFHandler< 3 > &

dofHandler

)

symmetrizeForce()

void dftfe::groupSymmetryClass::symmetrizeForce

(

dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &

vectorFieldValues

)

const

symmetrizeScalarFieldFromLocalValues()

void dftfe::groupSymmetryClass::symmetrizeScalarFieldFromLocalValues	(	distributedCPUVec< double > &	scalarField,
		const dealii::DoFHandler< 3 > &	dofHandler )

symmetrizeStress()

void dftfe::groupSymmetryClass::symmetrizeStress

(

dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &

tensorValues

)

const

Member Data Documentation

computing_timer

dealii::TimerOutput dftfe::groupSymmetryClass::computing_timer

private

compute-time logger

d_atomicCoordsFrac

dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST> dftfe::groupSymmetryClass::d_atomicCoordsFrac

private

d_domainBoundingVectors

dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST> dftfe::groupSymmetryClass::d_domainBoundingVectors

private

d_domainBoundingVectorsInverse

dftfe::utils::MemoryStorage<double, dftfe::utils::MemorySpace::HOST> dftfe::groupSymmetryClass::d_domainBoundingVectorsInverse

private

d_isGroupSymmetry

const bool dftfe::groupSymmetryClass::d_isGroupSymmetry

private

d_isTimeReversal

const bool dftfe::groupSymmetryClass::d_isTimeReversal

private

d_mpiCommDomain

const MPI_Comm dftfe::groupSymmetryClass::d_mpiCommDomain

private

d_mpiCommParent

const MPI_Comm dftfe::groupSymmetryClass::d_mpiCommParent

private

parallel objects

d_numAtoms

dftfe::uInt dftfe::groupSymmetryClass::d_numAtoms

private

d_numSymm

dftfe::uInt dftfe::groupSymmetryClass::d_numSymm

private

Space group symmetry related data

d_periodicBoundaryConditions

std::vector<bool> dftfe::groupSymmetryClass::d_periodicBoundaryConditions

private

d_pointMapsForSymmetry

std::vector<std::vector<dftfe::uInt> > dftfe::groupSymmetryClass::d_pointMapsForSymmetry

private

d_symmMat

std::vector<std::vector<double> > dftfe::groupSymmetryClass::d_symmMat

private

d_symmMatCart

std::vector<std::vector<double> > dftfe::groupSymmetryClass::d_symmMatCart

private

d_symmMatInverse

std::vector<std::vector<double> > dftfe::groupSymmetryClass::d_symmMatInverse

private

d_translation

std::vector<std::vector<double> > dftfe::groupSymmetryClass::d_translation

private

localDoFIndexToPointIndexMap

std::vector<std::vector<dftfe::uInt> > dftfe::groupSymmetryClass::localDoFIndexToPointIndexMap

private

mapping

dealii::MappingQ1<3> dftfe::groupSymmetryClass::mapping

private

n_mpi_processes

const dftfe::uInt dftfe::groupSymmetryClass::n_mpi_processes

private

pcout

dealii::ConditionalOStream dftfe::groupSymmetryClass::pcout

private

remotePointCache

dealii::Utilities::MPI::RemotePointEvaluation<3, 3> dftfe::groupSymmetryClass::remotePointCache

mutableprivate

requiredPointCoordinates

std::vector<dealii::Point<3> > dftfe::groupSymmetryClass::requiredPointCoordinates

private

this_mpi_process

const dftfe::uInt dftfe::groupSymmetryClass::this_mpi_process

private

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

• workspace/include/groupSymmetry.h