dftefe::basis::GenerateMesh Class Reference

#include <GenerateMesh.h>

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Public Member Functions
	GenerateMesh (const std::vector< utils::Point > &atomCoordinates, const std::vector< utils::Point > &domainBoundingVectors, double radiusAroundAtom, double meshSizeAroundAtom, const std::vector< bool > &isPeriodicFlags, const basis::CellMappingBase &cellMapping, const MPI_Comm &mpiDomainCommunicator, const MPI_Comm &mpiInterpoolCommunicator=utils::mpi::MPICommSelf)
	This class generates and stores adaptive finite element meshes for the real-space dft problem. More...
	GenerateMesh (const std::vector< utils::Point > &atomCoordinates, const std::vector< utils::Point > &domainBoundingVectors, double radiusAtAtom, double meshSizeAtAtom, double radiusAroundAtom, double meshSizeAroundAtom, const std::vector< bool > &isPeriodicFlags, const basis::CellMappingBase &cellMapping, const MPI_Comm &mpiDomainCommunicator, const MPI_Comm &mpiInterpoolCommunicator=utils::mpi::MPICommSelf)
	This class generates and stores adaptive finite element meshes for the real-space dft problem. More...
	~GenerateMesh ()=default
void	createMesh (TriangulationBase &triangulation)

Private Member Functions
void	generateCoarseMesh (TriangulationBase &triangulation, const std::vector< bool > &isPeriodicFlags)
bool	refinementAlgorithm (TriangulationBase &triangulation, std::vector< size_type > &locallyOwnedCellsRefineFlags, std::map< size_type, size_type > &cellIdToCellRefineFlagMapLocal, const basis::CellMappingBase &cellMapping)

Private Attributes
bool	d_adaptiveWithFineMesh
size_type	d_dim
double	d_radiusAtAtom
double	d_radiusAroundAtom
double	d_meshSizeAtAtom
double	d_meshSizeAroundAtom
size_type	d_maxRefinementSteps
const std::vector< utils::Point > &	d_atomCoordinates
const std::vector< utils::Point > &	d_domainBoundingVectors
const std::vector< bool > &	d_isPeriodicFlags
const MPI_Comm &	d_mpiDomainCommunicator
const MPI_Comm &	d_mpiInterpoolCommunicator
const basis::CellMappingBase &	d_cellMapping
utils::ConditionalOStream	d_rootCout
std::vector< std::vector< bool > >	d_triaCurrentRefinement

Detailed Description

An abstract class to handle GenerateMesh, for mesh generation around atom.

Constructor & Destructor Documentation

GenerateMesh() [1/2]

dftefe::basis::GenerateMesh::GenerateMesh	(	const std::vector< utils::Point > &	atomCoordinates,
		const std::vector< utils::Point > &	domainBoundingVectors,
		double	radiusAroundAtom,
		double	meshSizeAroundAtom,
		const std::vector< bool > &	isPeriodicFlags,
		const basis::CellMappingBase &	cellMapping,
		const MPI_Comm &	mpiDomainCommunicator,
		const MPI_Comm &	mpiInterpoolCommunicator = utils::mpi::MPICommSelf
	)

This class generates and stores adaptive finite element meshes for the real-space dft problem.

The class uses an adpative mesh generation strategy to generate finite element mesh for given domain based on: atomBallRadius, meshSizeAroundAtom. Mainly to be used in PseudoPotential Caluclations. Additionaly, this class also applies periodicity to mesh.

Author

dftefe

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GenerateMesh() [2/2]

dftefe::basis::GenerateMesh::GenerateMesh	(	const std::vector< utils::Point > &	atomCoordinates,
		const std::vector< utils::Point > &	domainBoundingVectors,
		double	radiusAtAtom,
		double	meshSizeAtAtom,
		double	radiusAroundAtom,
		double	meshSizeAroundAtom,
		const std::vector< bool > &	isPeriodicFlags,
		const basis::CellMappingBase &	cellMapping,
		const MPI_Comm &	mpiDomainCommunicator,
		const MPI_Comm &	mpiInterpoolCommunicator = utils::mpi::MPICommSelf
	)

This class generates and stores adaptive finite element meshes for the real-space dft problem.

The class uses an adpative mesh generation strategy to generate finite element mesh for given domain based on: atomBallRadius, meshSizeAroundAtom, meshSizeAtAtom .Mainly used in AllElectron Calculations. Additionaly, this class also applies periodicity to mesh.

Author

dftefe

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~GenerateMesh()

dftefe::basis::GenerateMesh::~GenerateMesh ( )

default

Member Function Documentation

createMesh()

void dftefe::basis::GenerateMesh::createMesh

(

TriangulationBase &

triangulation

)

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generateCoarseMesh()

void dftefe::basis::GenerateMesh::generateCoarseMesh ( TriangulationBase &  triangulation, const std::vector< bool > &  isPeriodicFlags  )

private

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refinementAlgorithm()

bool dftefe::basis::GenerateMesh::refinementAlgorithm ( TriangulationBase &  triangulation, std::vector< size_type > &  locallyOwnedCellsRefineFlags, std::map< size_type, size_type > &  cellIdToCellRefineFlagMapLocal, const basis::CellMappingBase &  cellMapping  )

private

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Member Data Documentation

d_adaptiveWithFineMesh

bool dftefe::basis::GenerateMesh::d_adaptiveWithFineMesh

private

d_atomCoordinates

const std::vector<utils::Point>& dftefe::basis::GenerateMesh::d_atomCoordinates

private

d_cellMapping

const basis::CellMappingBase& dftefe::basis::GenerateMesh::d_cellMapping

private

d_dim

size_type dftefe::basis::GenerateMesh::d_dim

private

d_domainBoundingVectors

const std::vector<utils::Point>& dftefe::basis::GenerateMesh::d_domainBoundingVectors

private

d_isPeriodicFlags

const std::vector<bool>& dftefe::basis::GenerateMesh::d_isPeriodicFlags

private

d_maxRefinementSteps

size_type dftefe::basis::GenerateMesh::d_maxRefinementSteps

private

d_meshSizeAroundAtom

double dftefe::basis::GenerateMesh::d_meshSizeAroundAtom

private

d_meshSizeAtAtom

double dftefe::basis::GenerateMesh::d_meshSizeAtAtom

private

d_mpiDomainCommunicator

const MPI_Comm& dftefe::basis::GenerateMesh::d_mpiDomainCommunicator

private

d_mpiInterpoolCommunicator

const MPI_Comm& dftefe::basis::GenerateMesh::d_mpiInterpoolCommunicator

private

d_radiusAroundAtom

double dftefe::basis::GenerateMesh::d_radiusAroundAtom

private

d_radiusAtAtom

double dftefe::basis::GenerateMesh::d_radiusAtAtom

private

d_rootCout

utils::ConditionalOStream dftefe::basis::GenerateMesh::d_rootCout

private

d_triaCurrentRefinement

std::vector<std::vector<bool> > dftefe::basis::GenerateMesh::d_triaCurrentRefinement

private

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

• src/basis/GenerateMesh.h
• src/basis/GenerateMesh.cpp