dftefe::ksdft::KohnShamDFTInternal Namespace Reference

Functions
double	computeEntropicEnergy (const std::vector< double > &partialOccupancies, const double temperature)
template<typename RealType >
RealType	computeResidualQuadData (const quadrature::QuadratureValuesContainer< RealType, memorySpaceHost > &outValues, const quadrature::QuadratureValuesContainer< RealType, memorySpaceHost > &inValues, quadrature::QuadratureValuesContainer< RealType, memorySpaceHost > &residualValues, const std::vector< RealType > &JxW, const bool computeNorm, linearAlgebra::LinAlgOpContext< memorySpaceHost > &linAlgOpContext, const utils::mpi::MPIComm &mpiComm)
template<typename RealType >
RealType	normalizeDensityQuadData (quadrature::QuadratureValuesContainer< RealType, memorySpaceHost > &inValues, const size_type numElectrons, const std::vector< RealType > &JxW, linearAlgebra::LinAlgOpContext< memorySpaceHost > &linAlgOpContext, const utils::mpi::MPIComm &mpiComm, bool computeTotalDensity, bool scaleDensity, utils::ConditionalOStream &rootCout)
template<typename ValueType , utils::MemorySpace memorySpace>
void	generateRandNormDistMultivec (linearAlgebra::MultiVector< ValueType, memorySpace > &multiVectorGuess)
std::set< DensityDescrAttr >	getDescrAttributes (const std::string &xcType)
template<typename RealType >
std::unordered_map< DensityDescrAttr, std::vector< quadrature::QuadratureValuesContainer< RealType, utils::MemorySpace::HOST > > >	buildDescrMap (const std::map< DensityDescrAttr, quadrature::QuadratureValuesContainer< RealType, utils::MemorySpace::HOST > > &descrInput)

Function Documentation

buildDescrMap()

template<typename RealType >

std::unordered_map< DensityDescrAttr, std::vector< quadrature::QuadratureValuesContainer< RealType, utils::MemorySpace::HOST > > > dftefe::ksdft::KohnShamDFTInternal::buildDescrMap

(

const std::map< DensityDescrAttr, quadrature::QuadratureValuesContainer< RealType, utils::MemorySpace::HOST > > &

descrInput

)

Here is the caller graph for this function:

computeEntropicEnergy()

double dftefe::ksdft::KohnShamDFTInternal::computeEntropicEnergy	(	const std::vector< double > &	partialOccupancies,
		const double	temperature
	)

Here is the caller graph for this function:

computeResidualQuadData()

template<typename RealType >

RealType dftefe::ksdft::KohnShamDFTInternal::computeResidualQuadData	(	const quadrature::QuadratureValuesContainer< RealType, memorySpaceHost > &	outValues,
		const quadrature::QuadratureValuesContainer< RealType, memorySpaceHost > &	inValues,
		quadrature::QuadratureValuesContainer< RealType, memorySpaceHost > &	residualValues,
		const std::vector< RealType > &	JxW,
		const bool	computeNorm,
		linearAlgebra::LinAlgOpContext< memorySpaceHost > &	linAlgOpContext,
		const utils::mpi::MPIComm &	mpiComm
	)

Here is the call graph for this function:

Here is the caller graph for this function:

generateRandNormDistMultivec()

template<typename ValueType , utils::MemorySpace memorySpace>

void dftefe::ksdft::KohnShamDFTInternal::generateRandNormDistMultivec

(

linearAlgebra::MultiVector< ValueType, memorySpace > &

multiVectorGuess

)

Here is the call graph for this function:

Here is the caller graph for this function:

getDescrAttributes()

std::set< DensityDescrAttr > dftefe::ksdft::KohnShamDFTInternal::getDescrAttributes

(

const std::string &

xcType

)

Here is the caller graph for this function:

normalizeDensityQuadData()

template<typename RealType >

RealType dftefe::ksdft::KohnShamDFTInternal::normalizeDensityQuadData	(	quadrature::QuadratureValuesContainer< RealType, memorySpaceHost > &	inValues,
		const size_type	numElectrons,
		const std::vector< RealType > &	JxW,
		linearAlgebra::LinAlgOpContext< memorySpaceHost > &	linAlgOpContext,
		const utils::mpi::MPIComm &	mpiComm,
		bool	computeTotalDensity,
		bool	scaleDensity,
		utils::ConditionalOStream &	rootCout
	)

Here is the call graph for this function:

Here is the caller graph for this function: