Contains repeatedly used functions in the KSDFT calculations. More...

Classes
class	CompositeData

class	constraintMatrixInfo
	Overloads dealii's distribute and distribute_local_to_global functions associated with constraints class. Stores the dealii's constraint matrix data into STL vectors for faster memory access costs. More...

class	MPIWriteOnFile

class	NodalData

class	Pool

class	QuadDataCompositeWrite

Functions
template<typename ValueType>
void	distributeDevice (const unsigned int contiguousBlockSize, ValueType xVec, const unsigned int constraintLocalRowIdsUnflattened, const unsigned int numConstraints, const unsigned int constraintRowSizes, const unsigned int constraintRowSizesAccumulated, const unsigned int constraintLocalColumnIdsAllRowsUnflattened, const double constraintColumnValuesAllRowsUnflattened, const double *inhomogenities)

template<typename ValueType>
void	distributeSlaveToMasterAtomicAddDevice (const unsigned int contiguousBlockSize, ValueType xVec, const unsigned int constraintLocalRowIdsUnflattened, const unsigned int numConstraints, const unsigned int constraintRowSizes, const unsigned int constraintRowSizesAccumulated, const unsigned int constraintLocalColumnIdsAllRowsUnflattened, const double constraintColumnValuesAllRowsUnflattened)

template<typename ValueType>
void	setzeroDevice (const unsigned int contiguousBlockSize, ValueType xVec, const unsigned int constraintLocalRowIdsUnflattened, const unsigned int numConstraints)

void	scaleConstraintsDevice (const double xVec, const unsigned int constraintLocalRowIdsUnflattened, const unsigned int numConstraints, const unsigned int constraintRowSizes, const unsigned int constraintRowSizesAccumulated, const unsigned int constraintLocalColumnIdsAllRowsUnflattened, double constraintColumnValuesAllRowsUnflattened)

void	dgesv_ (int N, int NRHS, double A, int LDA, int IPIV, double B, int LDB, int INFO)

double	smearedCharge (double r, double rc)

double	smearedChargeDr (double r, double rc)

double	smearedPot (double r, double rc)

double	smearedPotDr (double r, double rc)

std::vector< double >	getFractionalCoordinates (const std::vector< double > &latticeVectorsFlattened, const std::vector< double > &coordWithRespectToCellCorner)

double	getCompositeGeneratorVal (const double rc, const double r, const double a0, const double power)
	Calculates value of composite generator.

dealii::BoundingBox< 3 >	createBoundingBoxForSphere (const dealii::Point< 3 > &center, const double sphereRadius)
	Create bounding box around a sphere.

double	getPartialOccupancy (const double eigenValue, const double fermiEnergy, const double kb, const double T)
	Calculates partial occupancy of the atomic orbital using Fermi-Dirac smearing.

double	getPartialOccupancyDer (const double eigenValue, const double fermiEnergy, const double kb, const double T)
	Calculates the derivative of the partial occupancy of the atomic orbital with respect to (x=eigenvalue-fermiEnergy) using Fermi-Dirac smearing.

void	cross_product (const std::vector< double > &a, const std::vector< double > &b, std::vector< double > &crossProductVector)
	Calculates cross product of two vectors.

void	transformDomainBoundingVectors (std::vector< std::vector< double > > &domainBoundingVectors, const dealii::Tensor< 2, 3, double > &deformationGradient)
	Applies an affine transformation to the domain bounding vectors.

void	writeDataVTUParallelLowestPoolId (const dealii::DoFHandler< 3 > &dofHandler, const dealii::DataOut< 3 > &dataOut, const MPI_Comm &mpiCommParent, const MPI_Comm &mpiCommDomain, const MPI_Comm &interpoolcomm, const MPI_Comm &interBandGroupComm, const std::string &folderName, const std::string &fileName)
	Writes to vtu file only from the lowest pool id.

void	createBandParallelizationIndices (const MPI_Comm &interBandGroupComm, const unsigned int numBands, std::vector< unsigned int > &bandGroupLowHighPlusOneIndices)
	Create index vector which is used for band parallelization.

void	createKpointParallelizationIndices (const MPI_Comm &interKptPoolComm, const int numberIndices, std::vector< int > &kptGroupLowHighPlusOneIndices)

void	printCurrentMemoryUsage (const MPI_Comm &mpiComm, const std::string message)
	Wrapper to print current memory usage (prints only the maximum across mpiComm) using PetscMemoryGetCurrentUsage.

	DeclExceptionMsg (ExcNotImplementedYet, "This functionality is not implemented yet or not needed to be implemented.")
	Exception handler for not implemented functionality.

	DeclExceptionMsg (ExcInternalError, "DFT-FE internal error.")
	Exception handler for DFT-FE internal error.

void	readFile (const unsigned int numColumns, std::vector< std::vector< double > > &data, const std::string &fileName)
	Read from file containing only double data in columns.

void	readFile (std::vector< std::vector< double > > &data, const std::string &fileName)
	Read from file containing only double data in columns.

int	readPsiFile (const unsigned int numColumns, std::vector< std::vector< double > > &data, const std::string &fileName)
	Read from file containing only double data in columns.

void	writeDataIntoFile (const std::vector< std::vector< double > > &data, const std::string &fileName, const MPI_Comm &mpi_comm_parent)
	Write data into file containing only double data in rows and columns.

void	writeDataIntoFile (const std::vector< std::vector< double > > &data, const std::string &fileName)
	Write data into file containing only double data in rows and columns.

void	readRelaxationFlagsFile (const unsigned int numColumns, std::vector< std::vector< int > > &data, std::vector< std::vector< double > > &forceData, const std::string &fileName)
	Read from file containing only integer data in columns.

void	moveFile (const std::string &old_name, const std::string &new_name)
	Move/rename checkpoint file.

void	copyFile (const std::string &pathold, const std::string &pathnew)
	copy file.

void	verifyCheckpointFileExists (const std::string &filename)
	Verify if checkpoint file exists.

Detailed Description

Contains repeatedly used functions in the KSDFT calculations.

Author: Sambit Das, Krishnendu Ghosh, Phani Motamarri

Function Documentation

◆ copyFile()

void dftfe::dftUtils::copyFile	(	const std::string &	pathold,
		const std::string &	pathnew )

copy file.

◆ createBandParallelizationIndices()

void dftfe::dftUtils::createBandParallelizationIndices	(	const MPI_Comm &	interBandGroupComm,
		const unsigned int	numBands,
		std::vector< unsigned int > &	bandGroupLowHighPlusOneIndices )

Create index vector which is used for band parallelization.

@[in]param interBandGroupComm mpi communicator across band groups @[in]param numBands @[out]param bandGroupLowHighPlusOneIndices

◆ createBoundingBoxForSphere()

dealii::BoundingBox< 3 > dftfe::dftUtils::createBoundingBoxForSphere	(	const dealii::Point< 3 > &	center,
		const double	sphereRadius )

Create bounding box around a sphere.

Parameters

sphere	center
sphere	radius

Returns: bounding box

◆ createKpointParallelizationIndices()

void dftfe::dftUtils::createKpointParallelizationIndices	(	const MPI_Comm &	interKptPoolComm,
		const int	numberIndices,
		std::vector< int > &	kptGroupLowHighPlusOneIndices )

◆ cross_product()

void dftfe::dftUtils::cross_product	(	const std::vector< double > &	a,
		const std::vector< double > &	b,
		std::vector< double > &	crossProductVector )

Calculates cross product of two vectors.

Parameters

a	first vector
b	second vector
crossProductVector	cross product of a and b

Returns: void

◆ DeclExceptionMsg() [1/2]

dftfe::dftUtils::DeclExceptionMsg	(	ExcInternalError	,
		"DFT-FE internal error."	)

Exception handler for DFT-FE internal error.

◆ DeclExceptionMsg() [2/2]

dftfe::dftUtils::DeclExceptionMsg	(	ExcNotImplementedYet	,
		"This functionality is not implemented yet or not needed to be implemented."	)

Exception handler for not implemented functionality.

◆ dgesv_()

void dftfe::dftUtils::dgesv_	(	int *	N,
		int *	NRHS,
		double *	A,
		int *	LDA,
		int *	IPIV,
		double *	B,
		int *	LDB,
		int *	INFO )

◆ distributeDevice()

template<typename ValueType>

void dftfe::dftUtils::distributeDevice	(	const unsigned int	contiguousBlockSize,
		ValueType *	xVec,
		const unsigned int *	constraintLocalRowIdsUnflattened,
		const unsigned int	numConstraints,
		const unsigned int *	constraintRowSizes,
		const unsigned int *	constraintRowSizesAccumulated,
		const unsigned int *	constraintLocalColumnIdsAllRowsUnflattened,
		const double *	constraintColumnValuesAllRowsUnflattened,
		const double *	inhomogenities )

◆ distributeSlaveToMasterAtomicAddDevice()

template<typename ValueType>

void dftfe::dftUtils::distributeSlaveToMasterAtomicAddDevice	(	const unsigned int	contiguousBlockSize,
		ValueType *	xVec,
		const unsigned int *	constraintLocalRowIdsUnflattened,
		const unsigned int	numConstraints,
		const unsigned int *	constraintRowSizes,
		const unsigned int *	constraintRowSizesAccumulated,
		const unsigned int *	constraintLocalColumnIdsAllRowsUnflattened,
		const double *	constraintColumnValuesAllRowsUnflattened )

◆ getCompositeGeneratorVal()

double dftfe::dftUtils::getCompositeGeneratorVal	(	const double	rc,
		const double	r,
		const double	a0,
		const double	power )

Calculates value of composite generator.

◆ getFractionalCoordinates()

std::vector< double > dftfe::dftUtils::getFractionalCoordinates	(	const std::vector< double > &	latticeVectorsFlattened,
		const std::vector< double > &	coordWithRespectToCellCorner )

inline

◆ getPartialOccupancy()

double dftfe::dftUtils::getPartialOccupancy	(	const double	eigenValue,
		const double	fermiEnergy,
		const double	kb,
		const double	T )

Calculates partial occupancy of the atomic orbital using Fermi-Dirac smearing.

Parameters

eigenValue
fermiEnergy
kb	Boltzmann constant
T	smearing temperature

Returns: double The partial occupancy of the orbital

◆ getPartialOccupancyDer()

double dftfe::dftUtils::getPartialOccupancyDer	(	const double	eigenValue,
		const double	fermiEnergy,
		const double	kb,
		const double	T )

Calculates the derivative of the partial occupancy of the atomic orbital with respect to (x=eigenvalue-fermiEnergy) using Fermi-Dirac smearing.

Parameters

eigenValue
fermiEnergy
kb	Boltzmann constant
T	smearing temperature

Returns: double The partial occupancy derivative of the orbital

◆ moveFile()

void dftfe::dftUtils::moveFile	(	const std::string &	old_name,
		const std::string &	new_name )

Move/rename checkpoint file.

◆ printCurrentMemoryUsage()

void dftfe::dftUtils::printCurrentMemoryUsage	(	const MPI_Comm &	mpiComm,
		const std::string	message )

Wrapper to print current memory usage (prints only the maximum across mpiComm) using PetscMemoryGetCurrentUsage.

@[in]param mpiComm mpi communicator across which the memory printing will be synchronized @[in]param message message to be printed alongwith the memory usage

◆ readFile() [1/2]

void dftfe::dftUtils::readFile	(	const unsigned int	numColumns,
		std::vector< std::vector< double > > &	data,
		const std::string &	fileName )

Read from file containing only double data in columns.

Parameters

[in]	numColumns	number of data columsn in the file to be read
[out]	data	output double data in [rows][columns] format
[in]	fileName

◆ readFile() [2/2]

void dftfe::dftUtils::readFile	(	std::vector< std::vector< double > > &	data,
		const std::string &	fileName )

Read from file containing only double data in columns.

Parameters

[out]	data	output double data in [rows][columns] format
[in]	fileName

◆ readPsiFile()

int dftfe::dftUtils::readPsiFile	(	const unsigned int	numColumns,
		std::vector< std::vector< double > > &	data,
		const std::string &	fileName )

Read from file containing only double data in columns.

◆ readRelaxationFlagsFile()

void dftfe::dftUtils::readRelaxationFlagsFile	(	const unsigned int	numColumns,
		std::vector< std::vector< int > > &	data,
		std::vector< std::vector< double > > &	forceData,
		const std::string &	fileName )

Read from file containing only integer data in columns.

◆ scaleConstraintsDevice()

void dftfe::dftUtils::scaleConstraintsDevice	(	const double *	xVec,
		const unsigned int *	constraintLocalRowIdsUnflattened,
		const unsigned int	numConstraints,
		const unsigned int *	constraintRowSizes,
		const unsigned int *	constraintRowSizesAccumulated,
		const unsigned int *	constraintLocalColumnIdsAllRowsUnflattened,
		double *	constraintColumnValuesAllRowsUnflattened )

◆ setzeroDevice()

template<typename ValueType>

void dftfe::dftUtils::setzeroDevice	(	const unsigned int	contiguousBlockSize,
		ValueType *	xVec,
		const unsigned int *	constraintLocalRowIdsUnflattened,
		const unsigned int	numConstraints )

◆ smearedCharge()

double dftfe::dftUtils::smearedCharge	(	double	r,
		double	rc )

inline

◆ smearedChargeDr()

double dftfe::dftUtils::smearedChargeDr	(	double	r,
		double	rc )

inline

◆ smearedPot()

double dftfe::dftUtils::smearedPot	(	double	r,
		double	rc )

inline

◆ smearedPotDr()

double dftfe::dftUtils::smearedPotDr	(	double	r,
		double	rc )

inline

◆ transformDomainBoundingVectors()

void dftfe::dftUtils::transformDomainBoundingVectors	(	std::vector< std::vector< double > > &	domainBoundingVectors,
		const dealii::Tensor< 2, 3, double > &	deformationGradient )

Applies an affine transformation to the domain bounding vectors.

Parameters

d_domainBoundingVectors	the bounding vectors of the domain given as a 2d array
deformationGradient

Returns: void.

◆ verifyCheckpointFileExists()

void dftfe::dftUtils::verifyCheckpointFileExists ( const std::string & filename )

Verify if checkpoint file exists.

◆ writeDataIntoFile() [1/2]

void dftfe::dftUtils::writeDataIntoFile	(	const std::vector< std::vector< double > > &	data,
		const std::string &	fileName )

Write data into file containing only double data in rows and columns.

Parameters

[in]	data	input double data in [rows][columns] format
[in]	fileName

◆ writeDataIntoFile() [2/2]

void dftfe::dftUtils::writeDataIntoFile	(	const std::vector< std::vector< double > > &	data,
		const std::string &	fileName,
		const MPI_Comm &	mpi_comm_parent )

Write data into file containing only double data in rows and columns.

Parameters

[in]	data	input double data in [rows][columns] format
[in]	fileName
[in]	mpi_comm_parent	parent communicator

◆ writeDataVTUParallelLowestPoolId()

void dftfe::dftUtils::writeDataVTUParallelLowestPoolId	(	const dealii::DoFHandler< 3 > &	dofHandler,
		const dealii::DataOut< 3 > &	dataOut,
		const MPI_Comm &	mpiCommParent,
		const MPI_Comm &	mpiCommDomain,
		const MPI_Comm &	interpoolcomm,
		const MPI_Comm &	interBandGroupComm,
		const std::string &	folderName,
		const std::string &	fileName )

Writes to vtu file only from the lowest pool id.

Parameters

dataOut	DataOut class object
mpiCommParent	parent mpi communicator
mpiCommDomain	mpi communicator of domain decomposition inside each pool
interpoolcomm	mpi communicator across k point pools
interBandGroupComm	mpi communicator across band groups
fileName

Classes

Functions

Detailed Description

Function Documentation

◆ copyFile()

◆ createBandParallelizationIndices()

◆ createBoundingBoxForSphere()

◆ createKpointParallelizationIndices()

◆ cross_product()

◆ DeclExceptionMsg() [1/2]

◆ DeclExceptionMsg() [2/2]

◆ dgesv_()

◆ distributeDevice()

◆ distributeSlaveToMasterAtomicAddDevice()

◆ getCompositeGeneratorVal()

◆ getFractionalCoordinates()

◆ getPartialOccupancy()

◆ getPartialOccupancyDer()

◆ moveFile()

◆ printCurrentMemoryUsage()

◆ readFile() [1/2]

◆ readFile() [2/2]

◆ readPsiFile()

◆ readRelaxationFlagsFile()

◆ scaleConstraintsDevice()

◆ setzeroDevice()

◆ smearedCharge()

◆ smearedChargeDr()

◆ smearedPot()

◆ smearedPotDr()

◆ transformDomainBoundingVectors()

◆ verifyCheckpointFileExists()

◆ writeDataIntoFile() [1/2]

◆ writeDataIntoFile() [2/2]

◆ writeDataVTUParallelLowestPoolId()