dftefe::ksdft::KohnShamDFTInternal Namespace Reference

Functions
template<typename RealType , utils::MemorySpace memorySpace>
RealType	computeResidualQuadData (const quadrature::QuadratureValuesContainer< RealType, memorySpace > &outValues, const quadrature::QuadratureValuesContainer< RealType, memorySpace > &inValues, quadrature::QuadratureValuesContainer< RealType, memorySpace > &residualValues, const utils::MemoryStorage< RealType, utils::MemorySpace::HOST > &JxW, const bool computeNorm, linearAlgebra::LinAlgOpContext< memorySpace > &linAlgOpContext, const utils::mpi::MPIComm &mpiComm)
template<typename RealType , utils::MemorySpace memorySpace>
RealType	normalizeDensityQuadData (quadrature::QuadratureValuesContainer< RealType, memorySpace > &inValues, const size_type numElectrons, const utils::MemoryStorage< RealType, utils::MemorySpace::HOST > &JxW, linearAlgebra::LinAlgOpContext< memorySpace > &linAlgOpContext, const utils::mpi::MPIComm &mpiComm, bool computeTotalDensity, bool scaleDensity, utils::ConditionalOStream &rootCout)

Function Documentation

computeResidualQuadData()

template<typename RealType , utils::MemorySpace memorySpace>

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

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normalizeDensityQuadData()

template<typename RealType , utils::MemorySpace memorySpace>

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

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