Namespaces
namespace	pseudoUtils
	wrapper to convert pseudopotential file from upf to dftfe format and returns the nonlinear core correction flag
namespace	AtomicCenteredNonLocalOperatorKernelsDevice
namespace	linearAlgebra
namespace	utils
namespace	dftUtils
	Contains repeatedly used functions in the KSDFT calculations.
namespace	dataTypes
namespace	internalEnergy
namespace	eshelbyTensor
	The functions in this namespace contain the expressions for the various terms of the configurational force (https://link.aps.org/doi/10.1103/PhysRevB.97.165132) for both periodic (see Eq. 38) and non-periodic (see Eqs. 28-29) case.
namespace	eshelbyTensorSP
	The functions in this namespace contain the expressions for the various terms of the configurational force (https://link.aps.org/doi/10.1103/PhysRevB.97.165132) for both periodic and non-periodic case.
namespace	internal
namespace	basis
namespace	force
namespace	types
namespace	LAPACKSupport
namespace	linearAlgebraOperations
	Contains linear algebra functions used in the implementation of an eigen solver.
namespace	linearAlgebraOperationsDevice
namespace	meshGenUtils
namespace	poissonDevice
namespace	sphericalHarmonicUtils
namespace	vectorTools
	Contains generic utils functions related to custom partitioned flattened dealii vector.

Classes
class	atomCenteredOrbitalsPostProcessing
class	AtomCenteredPseudoWavefunctionSpline
class	AtomCenteredSphericalFunctionBase
class	AtomCenteredSphericalFunctionBessel
class	AtomCenteredSphericalFunctionContainer
class	AtomCenteredSphericalFunctionCoreDensitySpline
class	AtomCenteredSphericalFunctionGaussian
class	AtomCenteredSphericalFunctionLocalPotentialSpline
class	AtomCenteredSphericalFunctionProjectorSpline
class	AtomCenteredSphericalFunctionSinc
class	AtomCenteredSphericalFunctionSpline
class	AtomCenteredSphericalFunctionValenceDensitySpline
class	AtomCenteredSphericalFunctionZOverR
class	AtomicBasis
class	AtomicBasisData
class	AtomicCenteredNonLocalOperator
class	AtomPseudoWavefunctions
class	AuxDensityMatrix
class	AuxDensityMatrixFE
class	BFGSNonLinearSolver
	Class implementing a modified BFGS optimization scheme. More...
class	cgPRPNonLinearSolver
	Concrete class implementing Polak-Ribiere-Polyak Conjugate Gradient non-linear algebraic solver. More...
class	chebyshevOrthogonalizedSubspaceIterationSolver
	Concrete class implementing Chebyshev filtered orthogonalized subspace iteration solver. More...
class	configurationalForceClass
class	dealiiLinearSolver
	dealii linear solver class wrapper More...
class	dealiiLinearSolverProblem
	Abstract class for linear solve problems to be used with the dealiiLinearSolver interface. More...
class	dftClass
	This class is the primary interface location of all other parts of the DFT-FE code for all steps involved in obtaining the Kohn-Sham DFT ground-state solution. More...
class	dftBase
	abstract base class for dft More...
class	dispersionCorrection
	Calculates dispersion correction to energy, force and stress. More...
class	dftfeWrapper
	wrapper class for dftfe More...
class	dftParameters
	Namespace which declares the input parameters and the functions to parse them from the input parameter file. More...
class	eigenSolverClass
	Base class for non-linear algebraic solver. More...
class	elpaScalaManager
	Manager class for ELPA and ScaLAPACK. More...
class	energyCalculator
	Calculates the ksdft problem total energy and its components. More...
class	excDensityGGAClass
class	excDensityLDAClass
class	excDensityLLMGGAClass
class	ExcDFTPlusU
class	excManager
class	ExcSSDFunctionalBaseClass
	This class provides the structure for all Exc functionals that can be written as a combination of functional of Single Slater determinant that results in a non-multiplicative potential plus a remainder functional dependent on density and Tau. More...
class	excTauMGGAClass
class	expConfiningPotential
struct	FEEvalTrait
struct	FEEvalTrait< 3 >
class	FEEvaluationWrapperClass
struct	ContractedGaussian
struct	GaussianBasisInfo
class	GaussianBasis
class	geometryOptimizationClass
class	geoOptCell
	problem class for cell stress relaxation solver. More...
class	geoOptIon
	problem class for atomic force relaxation solver. More...
class	groupSymmetryClass
	density symmetrization based on irreducible Brillouin zone calculation, only relevant for calculations using point group symmetries More...
struct	hubbardSpecies
	This structure provides the relevant information pertaining to hubbard correction such as U value, orbital Ids and so on for each hubbard species. More...
class	hubbard
	This class provides the Hubbard correction. This class is an object of ExcDFTPluU Class. More...
class	InterpolateCellWiseDataToPoints
	This class forms the interface for interpolating data to an arbitrary set of points. This class is compatible with MPI, where the partitioning of cells and the points need not be compatible. As in the points need not lie within the cells assigned to the processor. More...
class	InterpolateFromCellToLocalPoints
class	kerkerSolverProblem
	poisson solver problem class template. template parameter FEOrderElectro is the finite element polynomial order for electrostatics More...
class	kerkerSolverProblemWrapperClass
class	KohnShamDFTBaseOperator
class	KohnShamDFTStandardEigenOperator
class	LBFGSNonLinearSolver
	Class implementing LBFGS optimzation method. More...
class	linearSolver
	Abstract linear solver base class. More...
class	MatrixFree
	MatrixFree class template. template parameter nDofsPerDim is the finite element polynomial order. nQuadPointsPerDim is the order of the Gauss quadrature rule. batchSize is the size of batch tuned to hardware. More...
struct	MatrixFreeDevice
	MatrixFreeDevice class template. template parameter nDofsPerDim is the finite element polynomial order. nQuadPointsPerDim is the order of the Gauss quadrature rule. batchSize is the size of batch tuned to hardware. More...
class	MatrixFreeWrapperClass
	MatrixFreeWrapper class. More...
class	meshMovementClass
	Base class to move triangulation vertices. More...
class	meshMovementAffineTransform
	Class to update triangulation under affine transformation. More...
class	meshMovementGaussianClass
	Class to move triangulation nodes using Gaussian functions attached to control points. More...
class	MixingScheme
	This class performs the anderson mixing in a variable agnostic way This class takes can take different input variables as input in a std::vector format and computes the mixing coefficients These coefficients can then be used to compute the new variable at the start of the SCF. More...
class	molecularDynamicsClass
class	MultiVectorCGSolver
class	MultiVectorLinearSolverProblem
class	MultiVectorMinResSolver
class	MultiVectorPoissonLinearSolverProblem
class	nonLinearSolver
	Base class for non-linear algebraic solver. More...
class	nonlinearSolverFunction
class	nonlinearSolverProblem
	Abstract class for solver functions. More...
class	nudgedElasticBandClass
class	oncvClass
class	operatorDFTClass
	Base class for building the DFT operator and the action of operator on a vector. More...
class	poissonSolverProblem
	poisson solver problem class template. template parameter FEOrderElectro is the finite element polynomial order. More...
class	poissonSolverProblemWrapperClass
class	ScaLAPACKMatrix
	Scalapack wrapper adapted from dealii library and extended implementation to complex datatype. More...
class	ProcessGrid
class	pseudopotentialBaseClass
class	runParameters
	Namespace which declares the input outer run parameters. More...
struct	SlaterPrimitive
struct	SlaterBasisInfo
class	SlaterBasis
class	TransferDataBetweenMeshesIncompatiblePartitioning
	This class provides the interface for the transfer between the meshes. More...
class	triangulationManager
	This class generates and stores adaptive finite element meshes for the real-space dft problem. More...
class	vselfBinsManager
	Categorizes atoms into bins for efficient solution of nuclear electrostatic self-potential. More...

Typedefs
template<dftfe::Int components>
using	FEEvaluationObject = typename FEEvalTrait<components>::type
template<typename elem_type>
using	distributedCPUVec
template<typename NumberType>
using	distributedCPUMultiVec
using	kerkerSolverProblemObject
using	MatrixFreeObject
	Datastructure to hold different MatrixFree class objects.
using	poissonSolverProblemObject
using	uInt = std::uint32_t
using	Int = std::int32_t

Enumerations
enum class	CouplingStructure { diagonal , dense , blockDiagonal }
	Enum class that lists used in the non-local Operator. More...
enum class	nonLocalContractionVectorType { CconjTransX , CRconjTransX , DconjTransX , DDyadicRconjTransX }
enum class	DensityDescriptorDataAttributes { valuesTotal , valuesSpinUp , valuesSpinDown , gradValuesSpinUp , gradValuesSpinDown , hessianSpinUp , hessianSpinDown , laplacianSpinUp , laplacianSpinDown , magAxisValues }
enum class	WfcDescriptorDataAttributes { tauTotal , tauSpinUp , tauSpinDown }
enum class	excDensityPositivityCheckTypes { NO_CHECK , EXCEPTION_POSITIVE , MAKE_POSITIVE }
enum class	ExcFamilyType { LDA , GGA , LLMGGA , HYBRID , DFTPlusU , MGGA , TauMGGA }
enum class	densityFamilyType { LDA , GGA , LLMGGA }
enum class	xcRemainderOutputDataAttributes { e , vSpinUp , vSpinDown , pdeDensitySpinUp , pdeDensitySpinDown , pdeSigma , pdeLaplacianSpinUp , pdeLaplacianSpinDown , pdeTauSpinUp , pdeTauSpinDown }
enum class	HubbardOccFieldType { In , Out , Residual }
	This enum class provides the tags for the occupation matrices. This will be relevant during mixing. More...
enum	operatorList { Laplace = 0 , Helmholtz = 1 , LDA = 2 , GGA = 3 , Count = 4 }
enum class	mixingVariable { rho , gradRho , magZ , gradMagZ , magY , gradMagY , magX , gradMagX , gradPhi , hubbardOccupation , tau , tauMagZ , tauMagY , tauMagX }
	Enum class that stores he list of variables that will can be used in the mixing scheme. More...
enum class	CouplingType { HamiltonianEntries , OverlapEntries , inverseOverlapEntries }

Functions
template<typename NumberType, dftfe::utils::MemorySpace memorySpace>
void	computeAuxProjectedDensityMatrixFromPSI (const dftfe::utils::MemoryStorage< NumberType, memorySpace > &X, const dftfe::uInt totalNumWaveFunctions, const std::vector< std::vector< double > > &partialOccupancies, std::shared_ptr< dftfe::basis::FEBasisOperations< NumberType, double, memorySpace > > &basisOperationsPtr, std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< memorySpace > > &BLASWrapperPtr, const dftfe::uInt matrixFreeDofhandlerIndex, const dftfe::uInt quadratureIndex, const std::vector< double > &kPointWeights, AuxDensityMatrix< memorySpace > &auxDensityMatrixRepresentation, const MPI_Comm &mpiCommParent, const MPI_Comm &domainComm, const MPI_Comm &interpoolcomm, const MPI_Comm &interBandGroupComm, const dftParameters &dftParams)
void	computeWavefuncEshelbyContributionLocal (std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > &BLASWrapperPtr, const std::pair< dftfe::uInt, dftfe::uInt > cellRange, const std::pair< dftfe::uInt, dftfe::uInt > vecRange, const dftfe::uInt nQuadsPerCell, const double kcoordx, const double kcoordy, const double kcoordz, double partialOccupVec, double eigenValuesVec, dataTypes::number wfcQuadPointData, dataTypes::number gradWfcQuadPointData, double eshelbyContributions, double eshelbyTensor, const bool floatingNuclearCharges, const bool isTauMGGA, double pdexTauLocallyOwnedCellsBlock, double pdecTauLocallyOwnedCellsBlock, const bool computeForce, const bool computeStress)
void	nlpWfcContractionContribution (std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > &BLASWrapperPtr, const dftfe::uInt wfcBlockSize, const dftfe::uInt blockSizeNlp, const dftfe::uInt numQuadsNLP, const dftfe::uInt startingIdNlp, const dataTypes::number projectorKetTimesVectorPar, const dataTypes::number gradPsiOrPsiQuadValuesNLP, const dftfe::uInt nonTrivialIdToElemIdMap, const dftfe::uInt projecterKetTimesFlattenedVectorLocalIds, dataTypes::number *nlpContractionContribution)
dftfe::uInt	C_num1DQuad (dftfe::uInt FEOrder)
	1d quadrature rule order
constexpr dftfe::uInt	C_num1DQuadSmearedCharge ()
	1d quad rule smeared nuclear charge
constexpr dftfe::uInt	C_numCopies1DQuadSmearedCharge ()
	number of copies 1d quad rule smeared nuclear charge
constexpr dftfe::uInt	C_num1DQuadSmearedChargeHigh ()
constexpr dftfe::uInt	C_numCopies1DQuadSmearedChargeHigh ()
constexpr dftfe::uInt	C_num1DQuadSmearedChargeStress ()
	1d quad rule smeared nuclear charge if cell stress calculation is on
constexpr dftfe::uInt	C_numCopies1DQuadSmearedChargeStress ()
dftfe::uInt	C_num1DQuadNLPSP (dftfe::uInt FEOrder)
	1d quadrature rule order for non-local part of pseudopotential
constexpr dftfe::uInt	C_numCopies1DQuadNLPSP ()
	number of copies 1d quad rule non-local PSP
dftfe::uInt	C_num1DQuadLPSP (dftfe::uInt FEOrder)
	1d quadrature rule order for local part of pseudopotential
constexpr dftfe::uInt	C_numCopies1DQuadLPSP ()
	number of copies 1d quad rule local PSP
template<typename NumberType, dftfe::utils::MemorySpace memorySpace>
void	computeRhoFromPSI (const dftfe::utils::MemoryStorage< NumberType, memorySpace > *X, const dftfe::uInt totalNumWaveFunctions, const std::vector< std::vector< double > > &partialOccupancies, std::shared_ptr< dftfe::basis::FEBasisOperations< NumberType, double, memorySpace > > &basisOperationsPtr, std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< memorySpace > > &BLASWrapperPtr, const dftfe::uInt matrixFreeDofhandlerIndex, const dftfe::uInt quadratureIndex, const std::vector< double > &kPointCoords, const std::vector< double > &kPointWeights, std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &densityValues, std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &gradDensityValues, std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &tauValues, const bool isEvaluateGradRho, const bool isEvaluateTau, const MPI_Comm &mpiCommParent, const MPI_Comm &interpoolcomm, const MPI_Comm &interBandGroupComm, const dftParameters &dftParams)
template<typename NumberType>
void	computeRhoGradRhoFromInterpolatedValues (std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > &BLASWrapperPtr, const std::pair< dftfe::uInt, dftfe::uInt > cellRange, const std::pair< dftfe::uInt, dftfe::uInt > vecRange, const dftfe::uInt nQuadsPerCell, const dftfe::uInt nCells, double partialOccupVec, NumberType wfcQuadPointData, NumberType gradWfcQuadPointData, double rhoCellsWfcContributions, double gradRhoCellsWfcContributions, double rho, double *gradRho, const bool isEvaluateGradRho, const bool isNonCollin, const bool hasSOC)
template<typename NumberType>
void	computeTauFromInterpolatedValues (std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > &BLASWrapperPtr, const std::pair< dftfe::uInt, dftfe::uInt > cellRange, const std::pair< dftfe::uInt, dftfe::uInt > vecRange, const dftfe::uInt nQuadsPerCell, double partialOccupVec, double kCoord, NumberType wfcQuadPointData, NumberType gradWfcQuadPointData, double kineticEnergyDensityCellsWfcContributions, double tau, const bool isNonCollin, const bool hasSOC)
template<typename NumberType, dftfe::utils::MemorySpace memorySpace>
void	computeRhoFirstOrderResponse (const dftfe::utils::MemoryStorage< NumberType, memorySpace > &X, const dftfe::utils::MemoryStorage< NumberType, memorySpace > &XPrime, const dftfe::uInt totalNumWaveFunctions, const std::vector< std::vector< double > > &densityMatDerFermiEnergy, std::shared_ptr< dftfe::basis::FEBasisOperations< NumberType, double, memorySpace > > &basisOperationsPtr, std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< memorySpace > > &BLASWrapperPtr, const dftfe::uInt matrixFreeDofhandlerIndex, const dftfe::uInt quadratureIndex, const std::vector< double > &kPointWeights, std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &rhoResponseValuesHam, std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &rhoResponseValuesFermiEnergy, const MPI_Comm &mpiCommParent, const MPI_Comm &interpoolcomm, const MPI_Comm &interBandGroupComm, const dftParameters &dftParams)
template<typename NumberType>
void	computeRhoResponseFromInterpolatedValues (std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > &BLASWrapperPtr, const std::pair< dftfe::uInt, dftfe::uInt > cellRange, const std::pair< dftfe::uInt, dftfe::uInt > vecRange, const dftfe::uInt nQuadsPerCell, double onesVec, double partialOccupPrimeVec, NumberType wfcQuadPointData, NumberType wfcPrimeQuadPointData, double rhoResponseHamCellsWfcContributions, double rhoResponseFermiEnergyCellsWfcContributions, double rhoResponseHam, double rhoResponseFermiEnergy)
constexpr dftfe::Int	encodeFEEvaluation (dftfe::Int a, dftfe::Int b)
template<dftfe::Int components, class... Args>
FEEvaluationObject< components >	createFEEvaluationObject (dftfe::Int feOrder, dftfe::Int quadrature, Args &&...args)
template<class... Args>
kerkerSolverProblemObject	createKerkerSolverProblemObject (dftfe::Int feOrder, Args &&...args)
void	applyPreconditionAndComputeDotProductDevice (double d_dvec, double d_devSum, const double d_rvec, const double d_jacobi, const dftfe::Int N)
	Combines precondition and dot product.
void	applyPreconditionComputeDotProductAndSaddDevice (double d_qvec, double d_devSum, const double d_rvec, const double d_jacobi, const dftfe::Int N)
	Combines precondition, sadd and dot product.
void	scaleXRandComputeNormDevice (double x, double d_rvec, double d_devSum, const double d_qvec, const double *d_dvec, const double alpha, const dftfe::Int N)
	Combines scaling and norm.
void	sadd (double y, double x, const double beta, const dftfe::uInt size)
template<typename T, dftfe::operatorList operatorID, dftfe::utils::MemorySpace memorySpace, bool isComplex, class... Args>
MatrixFreeObject	createMatrixFreeObject (std::uint32_t nDofsPerDim, Args &&...args)
	Factory function to create MatrixFree object.
template<class... Args>
poissonSolverProblemObject	createPoissonSolverProblemObject (dftfe::Int feOrderElectro, Args &&...args)
void	Cblacs_pinfo (int rank, int nprocs)
void	Cblacs_get (int icontxt, int what, int *val)
void	Cblacs_gridinit (int context, const char order, int grid_height, int grid_width)
void	Cblacs_gridinfo (int context, int grid_height, int grid_width, int grid_row, int grid_col)
void	Cblacs_pcoord (int ictxt, int pnum, int prow, int pcol)
void	Cblacs_gridexit (int context)
void	Cblacs_barrier (int, const char *)
void	Cblacs_exit (int error_code)
void	Cdgerv2d (int context, int M, int N, double *A, int lda, int rsrc, int csrc)
void	Csgerv2d (int context, int M, int N, float *A, int lda, int rsrc, int csrc)
void	Cdgesd2d (int context, int M, int N, double *A, int lda, int rdest, int cdest)
void	Csgesd2d (int context, int M, int N, float *A, int lda, int rdest, int cdest)
int	Csys2blacs_handle (MPI_Comm comm)
int	numroc_ (const int n, const int nb, const int iproc, const int isproc, const int *nprocs)
void	pzlacgv_ (const int N, std::complex< double > A, const int IA, const int JA, const int DESCA, const int INCX)
void	pdpotrf_ (const char UPLO, const int N, double A, const int IA, const int JA, const int DESCA, int *INFO)
void	pspotrf_ (const char UPLO, const int N, float A, const int IA, const int JA, const int DESCA, int *INFO)
void	pzpotrf_ (const char UPLO, const int N, std::complex< double > A, const int IA, const int JA, const int DESCA, int *INFO)
void	pdgetrf_ (const int m, const int n, double A, const int IA, const int JA, const int DESCA, int ipiv, int INFO)
void	psgetrf_ (const int m, const int n, float A, const int IA, const int JA, const int DESCA, int ipiv, int INFO)
void	pzgetrf_ (const int m, const int n, std::complex< double > A, const int IA, const int JA, const int DESCA, int ipiv, int INFO)
void	pdpotri_ (const char UPLO, const int N, double A, const int IA, const int JA, const int DESCA, int *INFO)
void	pspotri_ (const char UPLO, const int N, float A, const int IA, const int JA, const int DESCA, int *INFO)
void	pzpotri_ (const char UPLO, const int N, std::complex< double > A, const int IA, const int JA, const int DESCA, int *INFO)
void	pdgetri_ (const int N, double A, const int IA, const int JA, const int DESCA, const int ipiv, double work, int lwork, int iwork, int liwork, int *info)
void	psgetri_ (const int N, float A, const int IA, const int JA, const int DESCA, const int ipiv, float work, int lwork, int iwork, int liwork, int *info)
void	pzgetri_ (const int N, std::complex< double > A, const int IA, const int JA, const int DESCA, const int ipiv, std::complex< double > work, int lwork, int iwork, int liwork, int *info)
void	pdtrtri_ (const char UPLO, const char DIAG, const int N, double A, const int IA, const int JA, const int DESCA, int INFO)
void	pstrtri_ (const char UPLO, const char DIAG, const int N, float A, const int IA, const int JA, const int DESCA, int INFO)
void	pztrtri_ (const char UPLO, const char DIAG, const int N, std::complex< double > A, const int IA, const int JA, const int DESCA, int INFO)
void	pdpocon_ (const char uplo, const int N, const double A, const int IA, const int JA, const int DESCA, const double ANORM, double RCOND, double WORK, const int LWORK, int IWORK, const int LIWORK, int *INFO)
void	pspocon_ (const char uplo, const int N, const float A, const int IA, const int JA, const int DESCA, const float ANORM, float RCOND, float WORK, const int LWORK, int IWORK, const int LIWORK, int *INFO)
double	pdlansy_ (const char norm, const char uplo, const int N, const double A, const int IA, const int JA, const int DESCA, double work)
float	pslansy_ (const char norm, const char uplo, const int N, const float A, const int IA, const int JA, const int DESCA, float work)
int	ilcm_ (const int M, const int N)
int	iceil_ (const int i1, const int i2)
void	descinit_ (int desc, const int m, const int n, const int mb, const int nb, const int irsrc, const int icsrc, const int ictxt, const int lld, int info)
int	indxl2g_ (const int indxloc, const int nb, const int iproc, const int isrcproc, const int *nprocs)
void	pdgesv_ (const int n, const int nrhs, double A, const int ia, const int ja, const int desca, int ipiv, double B, const int ib, const int jb, const int descb, int info)
void	psgesv_ (const int n, const int nrhs, float A, const int ia, const int ja, const int desca, int ipiv, float B, const int ib, const int jb, const int descb, int info)
void	pdgemm_ (const char transa, const char transb, const int m, const int n, const int k, const double alpha, const double A, const int IA, const int JA, const int DESCA, const double B, const int IB, const int JB, const int DESCB, const double beta, double C, const int IC, const int JC, const int *DESCC)
void	psgemm_ (const char transa, const char transb, const int m, const int n, const int k, const float alpha, const float A, const int IA, const int JA, const int DESCA, const float B, const int IB, const int JB, const int DESCB, const float beta, float C, const int IC, const int JC, const int *DESCC)
void	pzgemm_ (const char transa, const char transb, const int m, const int n, const int k, const std::complex< double > alpha, const std::complex< double > A, const int IA, const int JA, const int DESCA, const std::complex< double > B, const int IB, const int JB, const int DESCB, const std::complex< double > beta, std::complex< double > C, const int IC, const int JC, const int *DESCC)
double	pdlange_ (char const norm, const int m, const int n, const double A, const int ia, const int ja, const int desca, double work)
float	pslange_ (const char norm, const int m, const int n, const float A, const int ia, const int ja, const int desca, float work)
int	indxg2p_ (const int glob, const int nb, const int iproc, const int isproc, const int *nprocs)
void	pdsyev_ (const char jobz, const char uplo, const int m, double A, const int ia, const int ja, int desca, double w, double z, const int iz, const int jz, int descz, double work, const int lwork, int *info)
void	pssyev_ (const char jobz, const char uplo, const int m, float A, const int ia, const int ja, int desca, float w, float z, const int iz, const int jz, int descz, float work, const int lwork, int *info)
void	pzheev_ (const char jobz, const char uplo, const int m, std::complex< double > A, const int ia, const int ja, int desca, double w, std::complex< double > z, const int iz, const int jz, int descz, std::complex< double > work, const int lwork, int *info)
void	pdlacpy_ (const char uplo, const int m, const int n, const double A, const int ia, const int ja, const int desca, double B, const int ib, const int jb, const int *descb)
void	pslacpy_ (const char uplo, const int m, const int n, const float A, const int ia, const int ja, const int desca, float B, const int ib, const int jb, const int *descb)
void	pdgemr2d_ (const int m, const int n, const double A, const int ia, const int ja, const int desca, double B, const int ib, const int jb, const int descb, const int *ictxt)
void	psgemr2d_ (const int m, const int n, const float A, const int ia, const int ja, const int desca, float B, const int ib, const int jb, const int descb, const int *ictxt)
double	pdlamch_ (const int ictxt, const char cmach)
float	pslamch_ (const int ictxt, const char cmach)
void	pdsyevx_ (const char jobz, const char range, const char uplo, const int n, double A, const int ia, const int ja, const int desca, const double VL, const double VU, const int il, const int iu, const double abstol, const int m, const int nz, double w, double orfac, double Z, const int iz, const int jz, const int descz, double work, int lwork, int iwork, int liwork, int ifail, int iclustr, double gap, int *info)
void	pssyevx_ (const char jobz, const char range, const char uplo, const int n, float A, const int ia, const int ja, const int desca, const float VL, const float VU, const int il, const int iu, const float abstol, const int m, const int nz, float w, float orfac, float Z, const int iz, const int jz, const int descz, float work, int lwork, int iwork, int liwork, int ifail, int iclustr, float gap, int *info)
void	pzheevx_ (const char jobz, const char range, const char uplo, const int n, std::complex< double > A, const int ia, const int ja, const int desca, const double VL, const double VU, const int il, const int iu, const double abstol, const int m, const int nz, double w, double orfac, std::complex< double > Z, const int iz, const int jz, const int descz, std::complex< double > work, int lwork, int iwork, int liwork, int ifail, int iclustr, double gap, int *info)
void	pdgesvd_ (const char jobu, const char jobvt, const int m, const int n, double A, const int ia, const int ja, const int desca, double S, double U, const int iu, const int ju, const int descu, double VT, const int ivt, const int jvt, const int descvt, double work, int lwork, int info)
void	psgesvd_ (const char jobu, const char jobvt, const int m, const int n, float A, const int ia, const int ja, const int desca, float S, float U, const int iu, const int ju, const int descu, float VT, const int ivt, const int jvt, const int descvt, float work, int lwork, int info)
void	pdgels_ (const char trans, const int m, const int n, const int nrhs, double A, const int ia, const int ja, const int desca, double B, const int ib, const int jb, const int descb, double work, int lwork, int *info)
void	psgels_ (const char trans, const int m, const int n, const int nrhs, float A, const int ia, const int ja, const int desca, float B, const int ib, const int jb, const int descb, float work, int lwork, int *info)
void	pdgeadd_ (const char transa, const int m, const int n, const double alpha, const double A, const int IA, const int JA, const int DESCA, const double beta, double C, const int IC, const int JC, const int *DESCC)
void	psgeadd_ (const char transa, const int m, const int n, const float alpha, const float A, const int IA, const int JA, const int DESCA, const float beta, float C, const int IC, const int JC, const int *DESCC)
void	pzgeadd_ (const char transa, const int m, const int n, const std::complex< double > alpha, const std::complex< double > A, const int IA, const int JA, const int DESCA, const std::complex< double > beta, std::complex< double > C, const int IC, const int JC, const int *DESCC)
void	pdtran_ (const int m, const int n, const double alpha, const double A, const int IA, const int JA, const int DESCA, const double beta, double C, const int IC, const int JC, const int DESCC)
void	pstran_ (const int m, const int n, const float alpha, const float A, const int IA, const int JA, const int DESCA, const float beta, float C, const int IC, const int JC, const int DESCC)
void	pdsyevr_ (const char jobz, const char range, const char uplo, const int n, double A, const int IA, const int JA, const int DESCA, const double VL, const double VU, const int IL, const int IU, int m, int nz, double w, double Z, const int IZ, const int JZ, const int DESCZ, double work, int lwork, int iwork, int liwork, int info)
void	pssyevr_ (const char jobz, const char range, const char uplo, const int n, float A, const int IA, const int JA, const int DESCA, const float VL, const float VU, const int IL, const int IU, int m, int nz, float w, float Z, const int IZ, const int JZ, const int DESCZ, float work, int lwork, int iwork, int liwork, int info)
void	pzheevr_ (const char jobz, const char range, const char uplo, const int n, std::complex< double > A, const int IA, const int JA, const int DESCA, const double VL, const double VU, const int IL, const int IU, int m, int nz, double w, std::complex< double > Z, const int IZ, const int JZ, const int DESCZ, std::complex< double > work, int lwork, double rwork, int lrwork, int iwork, int liwork, int info)
template<typename number>
void	Cgerv2d (int, int, int, number *, int, int, int)
void	Cgerv2d (int context, int M, int N, double *A, int lda, int rsrc, int csrc)
void	Cgerv2d (int context, int M, int N, float *A, int lda, int rsrc, int csrc)
template<typename number>
void	Cgesd2d (int, int, int, number *, int, int, int)
void	Cgesd2d (int context, int M, int N, double *A, int lda, int rdest, int cdest)
void	Cgesd2d (int context, int M, int N, float *A, int lda, int rdest, int cdest)
void	pplacgv (const int N, double A, const int IA, const int JA, const int DESCA, const int INCX)
void	pplacgv (const int N, std::complex< double > A, const int IA, const int JA, const int DESCA, const int INCX)
template<typename number>
void	ppotrf (const char , const int , number , const int , const int , const int , int *)
void	ppotrf (const char UPLO, const int N, double A, const int IA, const int JA, const int DESCA, int *INFO)
void	ppotrf (const char UPLO, const int N, float A, const int IA, const int JA, const int DESCA, int *INFO)
void	ppotrf (const char UPLO, const int N, std::complex< double > A, const int IA, const int JA, const int DESCA, int *INFO)
template<typename number>
void	pgetrf (const int , const int , number , const int , const int , const int , int , int )
void	pgetrf (const int m, const int n, double A, const int IA, const int JA, const int DESCA, int ipiv, int INFO)
void	pgetrf (const int m, const int n, float A, const int IA, const int JA, const int DESCA, int ipiv, int INFO)
void	pgetrf (const int m, const int n, std::complex< double > A, const int IA, const int JA, const int DESCA, int ipiv, int INFO)
template<typename number>
void	ppotri (const char , const int , number , const int , const int , const int , int *)
void	ppotri (const char UPLO, const int N, double A, const int IA, const int JA, const int DESCA, int *INFO)
void	ppotri (const char UPLO, const int N, float A, const int IA, const int JA, const int DESCA, int *INFO)
void	ppotri (const char UPLO, const int N, std::complex< double > A, const int IA, const int JA, const int DESCA, int *INFO)
template<typename number>
void	pgetri (const int , number , const int , const int , const int , const int , number , int , int , int , int *)
void	pgetri (const int N, double A, const int IA, const int JA, const int DESCA, const int ipiv, double work, int lwork, int iwork, int liwork, int *info)
void	pgetri (const int N, float A, const int IA, const int JA, const int DESCA, const int ipiv, float work, int lwork, int iwork, int liwork, int *info)
void	pgetri (const int N, std::complex< double > A, const int IA, const int JA, const int DESCA, const int ipiv, std::complex< double > work, int lwork, int iwork, int liwork, int *info)
template<typename number>
void	ptrtri (const char , const char , const int , number , const int , const int , const int , int )
void	ptrtri (const char UPLO, const char DIAG, const int N, double A, const int IA, const int JA, const int DESCA, int INFO)
void	ptrtri (const char UPLO, const char DIAG, const int N, float A, const int IA, const int JA, const int DESCA, int INFO)
void	ptrtri (const char UPLO, const char DIAG, const int N, std::complex< double > A, const int IA, const int JA, const int DESCA, int INFO)
template<typename number>
void	ppocon (const char , const int , const number , const int , const int , const int , const number , number , number , const int , int , const int , int *)
void	ppocon (const char uplo, const int N, const double A, const int IA, const int JA, const int DESCA, const double ANORM, double RCOND, double WORK, const int LWORK, int IWORK, const int LIWORK, int *INFO)
void	ppocon (const char uplo, const int N, const float A, const int IA, const int JA, const int DESCA, const float ANORM, float RCOND, float WORK, const int LWORK, int IWORK, const int LIWORK, int *INFO)
template<typename number>
number	plansy (const char , const char , const int , const number , const int , const int , const int , number )
double	plansy (const char norm, const char uplo, const int N, const double A, const int IA, const int JA, const int DESCA, double work)
float	plansy (const char norm, const char uplo, const int N, const float A, const int IA, const int JA, const int DESCA, float work)
template<typename number>
void	pgesv (const int , const int , number , const int , const int , const int , int , number , const int , const int , const int , int )
void	pgesv (const int n, const int nrhs, double A, const int ia, const int ja, const int desca, int ipiv, double B, const int ib, const int jb, const int descb, int info)
void	pgesv (const int n, const int nrhs, float A, const int ia, const int ja, const int desca, int ipiv, float B, const int ib, const int jb, const int descb, int info)
template<typename number>
void	pgemm (const char , const char , const int , const int , const int , const number , const number , const int , const int , const int , const number , const int , const int , const int , const number , number , const int , const int , const int *)
void	pgemm (const char transa, const char transb, const int m, const int n, const int k, const double alpha, const double A, const int IA, const int JA, const int DESCA, const double B, const int IB, const int JB, const int DESCB, const double beta, double C, const int IC, const int JC, const int *DESCC)
void	pgemm (const char transa, const char transb, const int m, const int n, const int k, const float alpha, const float A, const int IA, const int JA, const int DESCA, const float B, const int IB, const int JB, const int DESCB, const float beta, float C, const int IC, const int JC, const int *DESCC)
void	pgemm (const char transa, const char transb, const int m, const int n, const int k, const std::complex< double > alpha, const std::complex< double > A, const int IA, const int JA, const int DESCA, const std::complex< double > B, const int IB, const int JB, const int DESCB, const std::complex< double > beta, std::complex< double > C, const int IC, const int JC, const int *DESCC)
template<typename number>
number	plange (const char , const int , const int , const number , const int , const int , const int , number )
double	plange (const char norm, const int m, const int n, const double A, const int ia, const int ja, const int desca, double work)
float	plange (const char norm, const int m, const int n, const float A, const int ia, const int ja, const int desca, float work)
template<typename number>
void	psyev (const char , const char , const int , number , const int , const int , int , number , number , const int , const int , int , number , const int , int *)
void	psyev (const char jobz, const char uplo, const int m, double A, const int ia, const int ja, int desca, double w, double z, const int iz, const int jz, int descz, double work, const int lwork, int *info)
void	psyev (const char jobz, const char uplo, const int m, float A, const int ia, const int ja, int desca, float w, float z, const int iz, const int jz, int descz, float work, const int lwork, int *info)
void	psyev (const char jobz, const char uplo, const int m, std::complex< double > A, const int ia, const int ja, int desca, double w, std::complex< double > z, const int iz, const int jz, int descz, std::complex< double > work, const int lwork, int *info)
template<typename number>
void	placpy (const char , const int , const int , const number , const int , const int , const int , number , const int , const int , const int *)
void	placpy (const char uplo, const int m, const int n, const double A, const int ia, const int ja, const int desca, double B, const int ib, const int jb, const int *descb)
void	placpy (const char uplo, const int m, const int n, const float A, const int ia, const int ja, const int desca, float B, const int ib, const int jb, const int *descb)
template<typename number>
void	pgemr2d (const int , const int , const number , const int , const int , const int , number , const int , const int , const int , const int *)
void	pgemr2d (const int m, const int n, const double A, const int ia, const int ja, const int desca, double B, const int ib, const int jb, const int descb, const int *ictxt)
void	pgemr2d (const int m, const int n, const float A, const int ia, const int ja, const int desca, float B, const int ib, const int jb, const int descb, const int *ictxt)
template<typename number>
void	plamch (const int , const char , number &)
void	plamch (const int ictxt, const char cmach, double &val)
void	plamch (const int ictxt, const char cmach, float &val)
template<typename number>
void	psyevx (const char , const char , const char , const int , number , const int , const int , const int , number , number , const int , const int , number , const int , const int , number , number , number , const int , const int , const int , number , int , int , int , int , int , number , int *)
void	psyevx (const char jobz, const char range, const char uplo, const int n, double A, const int ia, const int ja, const int desca, double VL, double VU, const int il, const int iu, double abstol, const int m, const int nz, double w, double orfac, double Z, const int iz, const int jz, const int descz, double work, int lwork, int iwork, int liwork, int ifail, int iclustr, double gap, int *info)
void	psyevx (const char jobz, const char range, const char uplo, const int n, float A, const int ia, const int ja, const int desca, float VL, float VU, const int il, const int iu, float abstol, const int m, const int nz, float w, float orfac, float Z, const int iz, const int jz, const int descz, float work, int lwork, int iwork, int liwork, int ifail, int iclustr, float gap, int *info)
void	psyevx (const char jobz, const char range, const char uplo, const int n, std::complex< double > A, const int ia, const int ja, const int desca, double VL, double VU, const int il, const int iu, double abstol, const int m, const int nz, double w, double orfac, std::complex< double > Z, const int iz, const int jz, const int descz, std::complex< double > work, int lwork, int iwork, int liwork, int ifail, int iclustr, double gap, int *info)
template<typename number>
void	pgesvd (const char , const char , const int , const int , number , const int , const int , const int , number , number , const int , const int , const int , number , const int , const int , const int , number , int , int )
void	pgesvd (const char jobu, const char jobvt, const int m, const int n, double A, const int ia, const int ja, const int desca, double S, double U, const int iu, const int ju, const int descu, double VT, const int ivt, const int jvt, const int descvt, double work, int lwork, int info)
void	pgesvd (const char jobu, const char jobvt, const int m, const int n, float A, const int ia, const int ja, const int desca, float S, float U, const int iu, const int ju, const int descu, float VT, const int ivt, const int jvt, const int descvt, float work, int lwork, int info)
template<typename number>
void	pgels (const char , const int , const int , const int , number , const int , const int , const int , number , const int , const int , const int , number , int , int *)
void	pgels (const char trans, const int m, const int n, const int nrhs, double A, const int ia, const int ja, const int desca, double B, const int ib, const int jb, const int descb, double work, int lwork, int *info)
void	pgels (const char trans, const int m, const int n, const int nrhs, float A, const int ia, const int ja, const int desca, float B, const int ib, const int jb, const int descb, float work, int lwork, int *info)
template<typename number>
void	pgeadd (const char , const int , const int , const number , const number , const int , const int , const int , const number , number , const int , const int , const int *)
void	pgeadd (const char transa, const int m, const int n, const double alpha, const double A, const int IA, const int JA, const int DESCA, const double beta, double C, const int IC, const int JC, const int *DESCC)
void	pgeadd (const char transa, const int m, const int n, const float alpha, const float A, const int IA, const int JA, const int DESCA, const float beta, float C, const int IC, const int JC, const int *DESCC)
void	pgeadd (const char transa, const int m, const int n, const std::complex< double > alpha, const std::complex< double > A, const int IA, const int JA, const int DESCA, const std::complex< double > beta, std::complex< double > C, const int IC, const int JC, const int *DESCC)
template<typename number>
void	ptran (const int , const int , const number , const number , const int , const int , const int , const number , number , const int , const int , const int )
void	ptran (const int m, const int n, const double alpha, const double A, const int IA, const int JA, const int DESCA, const double beta, double C, const int IC, const int JC, const int DESCC)
void	ptran (const int m, const int n, const float alpha, const float A, const int IA, const int JA, const int DESCA, const float beta, float C, const int IC, const int JC, const int DESCC)
void	psyevr (const char jobz, const char range, const char uplo, const int n, double A, const int IA, const int JA, const int DESCA, const double VL, const double VU, const int IL, const int IU, int m, int nz, double w, double Z, const int IZ, const int JZ, const int DESCZ, double work, int lwork, int iwork, int liwork, int info)
void	psyevr (const char jobz, const char range, const char uplo, const int n, float A, const int IA, const int JA, const int DESCA, const float VL, const float VU, const int IL, const int IU, int m, int nz, float w, float Z, const int IZ, const int JZ, const int DESCZ, float work, int lwork, int iwork, int liwork, int info)
void	psyevr (const char jobz, const char range, const char uplo, const int n, std::complex< double > A, const int IA, const int JA, const int DESCA, const double VL, const double VU, const int IL, const int IU, int m, int nz, double w, std::complex< double > Z, const int IZ, const int JZ, const int DESCZ, std::complex< double > work, int lwork, double rwork, int lrwork, int iwork, int liwork, int info)
int	lworkFromWork (std::vector< double > &work)
int	lworkFromWork (std::vector< float > &work)
int	lworkFromWork (std::vector< std::complex< double > > &work)

Variables
const double	C_kb = 3.166811429e-06
	Boltzmann constant.
const double	C_haPerBohrToeVPerAng = 27.211386245988 / 0.529177210903
const double	C_haToeV = 27.211386245988
const double	C_bohrToAng = 0.529177210903
const double	C_pi = 3.14159265359
const double	C_AngToBohr = 1.0 / 0.529177210903

Detailed Description

Author: Gourab Panigrahi

Typedef Documentation

◆ distributedCPUMultiVec

template<typename NumberType>

using dftfe::distributedCPUMultiVec

Initial value:

 
dftfe::linearAlgebra::MultiVector<NumberType,
                                  dftfe::utils::MemorySpace::HOST>

◆ distributedCPUVec

template<typename elem_type>

using dftfe::distributedCPUVec

Initial value:

 
dealii::LinearAlgebra::distributed::Vector<elem_type,
                                           dealii::MemorySpace::Host>

◆ FEEvaluationObject

template<dftfe::Int components>

using dftfe::FEEvaluationObject = typename FEEvalTrait<components>::type

◆ Int

using dftfe::Int = std::int32_t

◆ kerkerSolverProblemObject

using dftfe::kerkerSolverProblemObject

Initial value:

 std::variant<
#define kerkerSolverProblemWrapperTemplates(T1) \
                                           
#define kerkerSolverProblemWrapperTemplatesL(T1) \
                                          
# 1 "/github/workspace/include/kerkerSolverProblemWrapper.def" 1
kerkerSolverProblemWrapperTemplates(1)
kerkerSolverProblemWrapperTemplates(2)
kerkerSolverProblemWrapperTemplates(3)
kerkerSolverProblemWrapperTemplates(4)
kerkerSolverProblemWrapperTemplates(5)
kerkerSolverProblemWrapperTemplates(6)
kerkerSolverProblemWrapperTemplates(7)
kerkerSolverProblemWrapperTemplates(8)
kerkerSolverProblemWrapperTemplates(9)
kerkerSolverProblemWrapperTemplates(10)
kerkerSolverProblemWrapperTemplates(11)
kerkerSolverProblemWrapperTemplates(12)
kerkerSolverProblemWrapperTemplates(13)
kerkerSolverProblemWrapperTemplates(14)
kerkerSolverProblemWrapperTemplates(15)
kerkerSolverProblemWrapperTemplatesL(16)
# 35 "/github/workspace/include/kerkerSolverProblemWrapper.h" 2
 
 
    >

◆ MatrixFreeObject

using dftfe::MatrixFreeObject

Datastructure to hold different MatrixFree class objects.

Author: Gourab Panigrahi

◆ poissonSolverProblemObject

using dftfe::poissonSolverProblemObject

Initial value:

 std::variant<
#define poissonSolverProblemWrapperTemplates(T1) \
                                            
#define poissonSolverProblemWrapperTemplatesL(T1) \
                                           
# 1 "/github/workspace/include/poissonSolverProblemWrapper.def" 1
poissonSolverProblemWrapperTemplates(2)
poissonSolverProblemWrapperTemplates(3)
poissonSolverProblemWrapperTemplates(4)
poissonSolverProblemWrapperTemplates(5)
poissonSolverProblemWrapperTemplates(6)
poissonSolverProblemWrapperTemplates(7)
poissonSolverProblemWrapperTemplates(8)
poissonSolverProblemWrapperTemplates(9)
poissonSolverProblemWrapperTemplates(10)
poissonSolverProblemWrapperTemplates(11)
poissonSolverProblemWrapperTemplates(12)
poissonSolverProblemWrapperTemplates(13)
poissonSolverProblemWrapperTemplates(14)
poissonSolverProblemWrapperTemplates(15)
poissonSolverProblemWrapperTemplatesL(16)
# 35 "/github/workspace/include/poissonSolverProblemWrapper.h" 2
 
 
    >

◆ uInt

using dftfe::uInt = std::uint32_t

Enumeration Type Documentation

◆ CouplingStructure

enum class dftfe::CouplingStructure

strong

Enum class that lists used in the non-local Operator.

Enumerator
diagonal
dense
blockDiagonal

◆ CouplingType

enum class dftfe::CouplingType

strong

Enumerator
HamiltonianEntries
OverlapEntries
inverseOverlapEntries

◆ DensityDescriptorDataAttributes

enum class dftfe::DensityDescriptorDataAttributes

strong

Enumerator
valuesTotal
valuesSpinUp
valuesSpinDown
gradValuesSpinUp
gradValuesSpinDown
hessianSpinUp
hessianSpinDown
laplacianSpinUp
laplacianSpinDown
magAxisValues

◆ densityFamilyType

enum class dftfe::densityFamilyType

strong

Enumerator
LDA
GGA
LLMGGA

◆ excDensityPositivityCheckTypes

enum class dftfe::excDensityPositivityCheckTypes

strong

Enumerator
NO_CHECK
EXCEPTION_POSITIVE
MAKE_POSITIVE

◆ ExcFamilyType

enum class dftfe::ExcFamilyType

strong

Enumerator
LDA
GGA
LLMGGA
HYBRID
DFTPlusU
MGGA
TauMGGA

◆ HubbardOccFieldType

enum class dftfe::HubbardOccFieldType

strong

This enum class provides the tags for the occupation matrices. This will be relevant during mixing.

Enumerator
In
Out
Residual

◆ mixingVariable

enum class dftfe::mixingVariable

strong

Enum class that stores he list of variables that will can be used in the mixing scheme.

Enumerator
rho
gradRho
magZ
gradMagZ
magY
gradMagY
magX
gradMagX
gradPhi
hubbardOccupation
tau
tauMagZ
tauMagY
tauMagX

◆ nonLocalContractionVectorType

enum class dftfe::nonLocalContractionVectorType

strong

Enumerator
CconjTransX
CRconjTransX
DconjTransX
DDyadicRconjTransX

◆ operatorList

enum dftfe::operatorList

Enumerator
Laplace
Helmholtz
LDA
GGA
Count

◆ WfcDescriptorDataAttributes

enum class dftfe::WfcDescriptorDataAttributes

strong

Enumerator
tauTotal
tauSpinUp
tauSpinDown

◆ xcRemainderOutputDataAttributes

enum class dftfe::xcRemainderOutputDataAttributes

strong

Enumerator
e
vSpinUp
vSpinDown
pdeDensitySpinUp
pdeDensitySpinDown
pdeSigma
pdeLaplacianSpinUp
pdeLaplacianSpinDown
pdeTauSpinUp
pdeTauSpinDown

Function Documentation

◆ applyPreconditionAndComputeDotProductDevice()

void dftfe::applyPreconditionAndComputeDotProductDevice	(	double *	d_dvec,
		double *	d_devSum,
		const double *	d_rvec,
		const double *	d_jacobi,
		const dftfe::Int	N )

Combines precondition and dot product.

◆ applyPreconditionComputeDotProductAndSaddDevice()

void dftfe::applyPreconditionComputeDotProductAndSaddDevice	(	double *	d_qvec,
		double *	d_devSum,
		const double *	d_rvec,
		const double *	d_jacobi,
		const dftfe::Int	N )

Combines precondition, sadd and dot product.

◆ C_num1DQuad()

dftfe::uInt dftfe::C_num1DQuad ( dftfe::uInt FEOrder )

inline

1d quadrature rule order

◆ C_num1DQuadLPSP()

dftfe::uInt dftfe::C_num1DQuadLPSP ( dftfe::uInt FEOrder )

inline

1d quadrature rule order for local part of pseudopotential

◆ C_num1DQuadNLPSP()

dftfe::uInt dftfe::C_num1DQuadNLPSP ( dftfe::uInt FEOrder )

inline

1d quadrature rule order for non-local part of pseudopotential

◆ C_num1DQuadSmearedCharge()

dftfe::uInt dftfe::C_num1DQuadSmearedCharge ( )

constexpr

1d quad rule smeared nuclear charge

◆ C_num1DQuadSmearedChargeHigh()

dftfe::uInt dftfe::C_num1DQuadSmearedChargeHigh ( )

constexpr

1d quad rule smeared nuclear charge if a very coarse FE mesh is used (e.g. softer pseudopotentials)

◆ C_num1DQuadSmearedChargeStress()

dftfe::uInt dftfe::C_num1DQuadSmearedChargeStress ( )

constexpr

1d quad rule smeared nuclear charge if cell stress calculation is on

◆ C_numCopies1DQuadLPSP()

dftfe::uInt dftfe::C_numCopies1DQuadLPSP ( )

constexpr

number of copies 1d quad rule local PSP

◆ C_numCopies1DQuadNLPSP()

dftfe::uInt dftfe::C_numCopies1DQuadNLPSP ( )

constexpr

number of copies 1d quad rule non-local PSP

◆ C_numCopies1DQuadSmearedCharge()

dftfe::uInt dftfe::C_numCopies1DQuadSmearedCharge ( )

constexpr

number of copies 1d quad rule smeared nuclear charge

◆ C_numCopies1DQuadSmearedChargeHigh()

dftfe::uInt dftfe::C_numCopies1DQuadSmearedChargeHigh ( )

constexpr

number of copies 1d quad rule smeared nuclear charge if a very coarse FE mesh is used (e.g. softer pseudpotentials)

◆ C_numCopies1DQuadSmearedChargeStress()

dftfe::uInt dftfe::C_numCopies1DQuadSmearedChargeStress ( )

constexpr

number of copies 1d quad rule smeared nuclear charge if cell stress calculation is on

◆ Cblacs_barrier()

void dftfe::Cblacs_barrier	(	int	,
		const char *	)

This routines holds up execution of all processes within the indicated scope until they have all called the routine.

◆ Cblacs_exit()

void dftfe::Cblacs_exit ( int error_code )

Free all BLACS contexts and releases all allocated memory.

◆ Cblacs_get()

void dftfe::Cblacs_get	(	int	icontxt,
		int	what,
		int *	val )

Return internal BLACS value in val based on the input what and icontxt. The most common use is in retrieving a default system context (what = 0, icontxt is ignored) to be used in BLACS_GRIDINIT or BLACS_GRIDMAP.

https://www.ibm.com/support/knowledgecenter/en/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_dbget.htm

◆ Cblacs_gridexit()

void dftfe::Cblacs_gridexit ( int context )

Release a BLACS context.

◆ Cblacs_gridinfo()

void dftfe::Cblacs_gridinfo	(	int	context,
		int *	grid_height,
		int *	grid_width,
		int *	grid_row,
		int *	grid_col )

Return the process row and column index.

https://www.ibm.com/support/knowledgecenter/en/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_dbinfo.htm

◆ Cblacs_gridinit()

void dftfe::Cblacs_gridinit	(	int *	context,
		const char *	order,
		int	grid_height,
		int	grid_width )

Map the processes sequentially in row-major or column-major order into the process grid. Input arguments must be the same on every process.

On return, context is the integer handle to the BLACS context, whereas on entry it is a system context to be used in creating the BLACS context.

https://www.ibm.com/support/knowledgecenter/en/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_dbint.htm

◆ Cblacs_pcoord()

void dftfe::Cblacs_pcoord	(	int	ictxt,
		int	pnum,
		int *	prow,
		int *	pcol )

Given the system process number, return the row and column coordinates in the BLACS' process grid.

◆ Cblacs_pinfo()

void dftfe::Cblacs_pinfo	(	int *	rank,
		int *	nprocs )

Determine how many processes are available and the current process rank.

https://www.ibm.com/support/knowledgecenter/en/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_dbpnf.htm

◆ Cdgerv2d()

void dftfe::Cdgerv2d	(	int	context,
		int	M,
		int	N,
		double *	A,
		int	lda,
		int	rsrc,
		int	csrc )

Receives a message from a process @prsrc, csrc into a general rectangular matrix.

https://software.intel.com/en-us/mkl-developer-reference-c-gerv2d

◆ Cdgesd2d()

void dftfe::Cdgesd2d	(	int	context,
		int	M,
		int	N,
		double *	A,
		int	lda,
		int	rdest,
		int	cdest )

Sends the general rectangular matrix A to the destination process rdest cdest in the process grid.

https://software.intel.com/en-us/mkl-developer-reference-c-2018-beta-gesd2d

◆ Cgerv2d() [1/3]

void dftfe::Cgerv2d	(	int	context,
		int	M,
		int	N,
		double *	A,
		int	lda,
		int	rsrc,
		int	csrc )

inline

◆ Cgerv2d() [2/3]

void dftfe::Cgerv2d	(	int	context,
		int	M,
		int	N,
		float *	A,
		int	lda,
		int	rsrc,
		int	csrc )

inline

◆ Cgerv2d() [3/3]

template<typename number>

void dftfe::Cgerv2d	(	int	,
		int	,
		int	,
		number *	,
		int	,
		int	,
		int	)

inline

◆ Cgesd2d() [1/3]

void dftfe::Cgesd2d	(	int	context,
		int	M,
		int	N,
		double *	A,
		int	lda,
		int	rdest,
		int	cdest )

inline

◆ Cgesd2d() [2/3]

void dftfe::Cgesd2d	(	int	context,
		int	M,
		int	N,
		float *	A,
		int	lda,
		int	rdest,
		int	cdest )

inline

◆ Cgesd2d() [3/3]

template<typename number>

void dftfe::Cgesd2d	(	int	,
		int	,
		int	,
		number *	,
		int	,
		int	,
		int	)

inline

◆ computeAuxProjectedDensityMatrixFromPSI()

template<typename NumberType, dftfe::utils::MemorySpace memorySpace>

void dftfe::computeAuxProjectedDensityMatrixFromPSI	(	const dftfe::utils::MemoryStorage< NumberType, memorySpace > &	X,
		const dftfe::uInt	totalNumWaveFunctions,
		const std::vector< std::vector< double > > &	partialOccupancies,
		std::shared_ptr< dftfe::basis::FEBasisOperations< NumberType, double, memorySpace > > &	basisOperationsPtr,
		std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< memorySpace > > &	BLASWrapperPtr,
		const dftfe::uInt	matrixFreeDofhandlerIndex,
		const dftfe::uInt	quadratureIndex,
		const std::vector< double > &	kPointWeights,
		AuxDensityMatrix< memorySpace > &	auxDensityMatrixRepresentation,
		const MPI_Comm &	mpiCommParent,
		const MPI_Comm &	domainComm,
		const MPI_Comm &	interpoolcomm,
		const MPI_Comm &	interBandGroupComm,
		const dftParameters &	dftParams )

◆ computeRhoFirstOrderResponse()

template<typename NumberType, dftfe::utils::MemorySpace memorySpace>

void dftfe::computeRhoFirstOrderResponse	(	const dftfe::utils::MemoryStorage< NumberType, memorySpace > &	X,
		const dftfe::utils::MemoryStorage< NumberType, memorySpace > &	XPrime,
		const dftfe::uInt	totalNumWaveFunctions,
		const std::vector< std::vector< double > > &	densityMatDerFermiEnergy,
		std::shared_ptr< dftfe::basis::FEBasisOperations< NumberType, double, memorySpace > > &	basisOperationsPtr,
		std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< memorySpace > > &	BLASWrapperPtr,
		const dftfe::uInt	matrixFreeDofhandlerIndex,
		const dftfe::uInt	quadratureIndex,
		const std::vector< double > &	kPointWeights,
		std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &	rhoResponseValuesHam,
		std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &	rhoResponseValuesFermiEnergy,
		const MPI_Comm &	mpiCommParent,
		const MPI_Comm &	interpoolcomm,
		const MPI_Comm &	interBandGroupComm,
		const dftParameters &	dftParams )

◆ computeRhoFromPSI()

template<typename NumberType, dftfe::utils::MemorySpace memorySpace>

void dftfe::computeRhoFromPSI	(	const dftfe::utils::MemoryStorage< NumberType, memorySpace > *	X,
		const dftfe::uInt	totalNumWaveFunctions,
		const std::vector< std::vector< double > > &	partialOccupancies,
		std::shared_ptr< dftfe::basis::FEBasisOperations< NumberType, double, memorySpace > > &	basisOperationsPtr,
		std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< memorySpace > > &	BLASWrapperPtr,
		const dftfe::uInt	matrixFreeDofhandlerIndex,
		const dftfe::uInt	quadratureIndex,
		const std::vector< double > &	kPointCoords,
		const std::vector< double > &	kPointWeights,
		std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &	densityValues,
		std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &	gradDensityValues,
		std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &	tauValues,
		const bool	isEvaluateGradRho,
		const bool	isEvaluateTau,
		const MPI_Comm &	mpiCommParent,
		const MPI_Comm &	interpoolcomm,
		const MPI_Comm &	interBandGroupComm,
		const dftParameters &	dftParams )

◆ computeRhoGradRhoFromInterpolatedValues()

template<typename NumberType>

void dftfe::computeRhoGradRhoFromInterpolatedValues	(	std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > &	BLASWrapperPtr,
		const std::pair< dftfe::uInt, dftfe::uInt >	cellRange,
		const std::pair< dftfe::uInt, dftfe::uInt >	vecRange,
		const dftfe::uInt	nQuadsPerCell,
		const dftfe::uInt	nCells,
		double *	partialOccupVec,
		NumberType *	wfcQuadPointData,
		NumberType *	gradWfcQuadPointData,
		double *	rhoCellsWfcContributions,
		double *	gradRhoCellsWfcContributions,
		double *	rho,
		double *	gradRho,
		const bool	isEvaluateGradRho,
		const bool	isNonCollin,
		const bool	hasSOC )

◆ computeRhoResponseFromInterpolatedValues()

template<typename NumberType>

void dftfe::computeRhoResponseFromInterpolatedValues	(	std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > &	BLASWrapperPtr,
		const std::pair< dftfe::uInt, dftfe::uInt >	cellRange,
		const std::pair< dftfe::uInt, dftfe::uInt >	vecRange,
		const dftfe::uInt	nQuadsPerCell,
		double *	onesVec,
		double *	partialOccupPrimeVec,
		NumberType *	wfcQuadPointData,
		NumberType *	wfcPrimeQuadPointData,
		double *	rhoResponseHamCellsWfcContributions,
		double *	rhoResponseFermiEnergyCellsWfcContributions,
		double *	rhoResponseHam,
		double *	rhoResponseFermiEnergy )

◆ computeTauFromInterpolatedValues()

template<typename NumberType>

void dftfe::computeTauFromInterpolatedValues	(	std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > &	BLASWrapperPtr,
		const std::pair< dftfe::uInt, dftfe::uInt >	cellRange,
		const std::pair< dftfe::uInt, dftfe::uInt >	vecRange,
		const dftfe::uInt	nQuadsPerCell,
		double *	partialOccupVec,
		double *	kCoord,
		NumberType *	wfcQuadPointData,
		NumberType *	gradWfcQuadPointData,
		double *	kineticEnergyDensityCellsWfcContributions,
		double *	tau,
		const bool	isNonCollin,
		const bool	hasSOC )

◆ computeWavefuncEshelbyContributionLocal()

void dftfe::computeWavefuncEshelbyContributionLocal	(	std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > &	BLASWrapperPtr,
		const std::pair< dftfe::uInt, dftfe::uInt >	cellRange,
		const std::pair< dftfe::uInt, dftfe::uInt >	vecRange,
		const dftfe::uInt	nQuadsPerCell,
		const double	kcoordx,
		const double	kcoordy,
		const double	kcoordz,
		double *	partialOccupVec,
		double *	eigenValuesVec,
		dataTypes::number *	wfcQuadPointData,
		dataTypes::number *	gradWfcQuadPointData,
		double *	eshelbyContributions,
		double *	eshelbyTensor,
		const bool	floatingNuclearCharges,
		const bool	isTauMGGA,
		double *	pdexTauLocallyOwnedCellsBlock,
		double *	pdecTauLocallyOwnedCellsBlock,
		const bool	computeForce,
		const bool	computeStress )

◆ createFEEvaluationObject()

template<dftfe::Int components, class... Args>

FEEvaluationObject< components > dftfe::createFEEvaluationObject	(	dftfe::Int	feOrder,
		dftfe::Int	quadrature,
		Args &&...	args )

inline

◆ createKerkerSolverProblemObject()

template<class... Args>

kerkerSolverProblemObject dftfe::createKerkerSolverProblemObject	(	dftfe::Int	feOrder,
		Args &&...	args )

inline

◆ createMatrixFreeObject()

template<typename T, dftfe::operatorList operatorID, dftfe::utils::MemorySpace memorySpace, bool isComplex, class... Args>

MatrixFreeObject dftfe::createMatrixFreeObject	(	std::uint32_t	nDofsPerDim,
		Args &&...	args )

inline

Factory function to create MatrixFree object.

◆ createPoissonSolverProblemObject()

template<class... Args>

poissonSolverProblemObject dftfe::createPoissonSolverProblemObject	(	dftfe::Int	feOrderElectro,
		Args &&...	args )

inline

◆ Csgerv2d()

void dftfe::Csgerv2d	(	int	context,
		int	M,
		int	N,
		float *	A,
		int	lda,
		int	rsrc,
		int	csrc )

◆ Csgesd2d()

void dftfe::Csgesd2d	(	int	context,
		int	M,
		int	N,
		float *	A,
		int	lda,
		int	rdest,
		int	cdest )

◆ Csys2blacs_handle()

int dftfe::Csys2blacs_handle ( MPI_Comm comm )

Get BLACS context from MPI comm.

◆ descinit_()

void dftfe::descinit_	(	int *	desc,
		const int *	m,
		const int *	n,
		const int *	mb,
		const int *	nb,
		const int *	irsrc,
		const int *	icsrc,
		const int *	ictxt,
		const int *	lld,
		int *	info )

Initialize the descriptor vector with the 8 input arguments

◆ encodeFEEvaluation()

dftfe::Int dftfe::encodeFEEvaluation	(	dftfe::Int	a,
		dftfe::Int	b )

constexpr

◆ iceil_()

int dftfe::iceil_	(	const int *	i1,
		const int *	i2 )

Return the ceiling of the division of two integers.

http://www.netlib.org/scalapack/explore-html/df/d07/iceil_8f_source.html

◆ ilcm_()

int dftfe::ilcm_	(	const int *	M,
		const int *	N )

Compute the Least Common Multiple (LCM) of two positive integers M and N. In fact the routine Compute the greatest common divisor (GCD) and use the fact that M*N = GCD*LCM.

http://www.netlib.org/scalapack/explore-html/d0/d9b/ilcm_8f_source.html

◆ indxg2p_()

int dftfe::indxg2p_	(	const int *	glob,
		const int *	nb,
		const int *	iproc,
		const int *	isproc,
		const int *	nprocs )

Compute the process coordinate which possesses the entry of a distributed matrix specified by a global index

◆ indxl2g_()

int dftfe::indxl2g_	(	const int *	indxloc,
		const int *	nb,
		const int *	iproc,
		const int *	isrcproc,
		const int *	nprocs )

Compute the global index of a distributed matrix entry pointed to by the local index indxloc of the process indicated by iproc.

Parameters

indxloc	The local index of the distributed matrix entry.
nb	Block size, size of the blocks the distributed matrix is split into.
iproc	The coordinate of the process whose local array row or column is to be determined
isrcproc	The coordinate of the process that possesses the first row/column of the distributed matrix
nprocs	The total number processes over which the distributed matrix is distributed

◆ lworkFromWork() [1/3]

int dftfe::lworkFromWork ( std::vector< double > & work )

inline

◆ lworkFromWork() [2/3]

int dftfe::lworkFromWork ( std::vector< float > & work )

inline

◆ lworkFromWork() [3/3]

int dftfe::lworkFromWork ( std::vector< std::complex< double > > & work )

inline

◆ nlpWfcContractionContribution()

void dftfe::nlpWfcContractionContribution	(	std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > &	BLASWrapperPtr,
		const dftfe::uInt	wfcBlockSize,
		const dftfe::uInt	blockSizeNlp,
		const dftfe::uInt	numQuadsNLP,
		const dftfe::uInt	startingIdNlp,
		const dataTypes::number *	projectorKetTimesVectorPar,
		const dataTypes::number *	gradPsiOrPsiQuadValuesNLP,
		const dftfe::uInt *	nonTrivialIdToElemIdMap,
		const dftfe::uInt *	projecterKetTimesFlattenedVectorLocalIds,
		dataTypes::number *	nlpContractionContribution )

◆ numroc_()

int dftfe::numroc_	(	const int *	n,
		const int *	nb,
		const int *	iproc,
		const int *	isproc,
		const int *	nprocs )

Compute how many rows and columns each process owns (NUMber of Rows Or Columns).

https://www.ibm.com/support/knowledgecenter/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_dnumy.htm

◆ pdgeadd_()

void dftfe::pdgeadd_	(	const char *	transa,
		const int *	m,
		const int *	n,
		const double *	alpha,
		const double *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		const double *	beta,
		double *	C,
		const int *	IC,
		const int *	JC,
		const int *	DESCC )

◆ pdgels_()

void dftfe::pdgels_	(	const char *	trans,
		const int *	m,
		const int *	n,
		const int *	nrhs,
		double *	A,
		const int *	ia,
		const int *	ja,
		const int *	desca,
		double *	B,
		const int *	ib,
		const int *	jb,
		const int *	descb,
		double *	work,
		int *	lwork,
		int *	info )

◆ pdgemm_()

void dftfe::pdgemm_	(	const char *	transa,
		const char *	transb,
		const int *	m,
		const int *	n,
		const int *	k,
		const double *	alpha,
		const double *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		const double *	B,
		const int *	IB,
		const int *	JB,
		const int *	DESCB,
		const double *	beta,
		double *	C,
		const int *	IC,
		const int *	JC,
		const int *	DESCC )

Perform one of the matrix-matrix operations:

$\begin{align*}\mathrm{sub}(C) &\dealcoloneq \alpha op(\mathrm{sub}(A))op(\mathrm{sub}(B)) + \beta \mathrm{sub}(C), \\ \mathrm{sub}(C) &\dealcoloneq \alpha op(\mathrm{sub}(A))op(\mathrm{sub}(B)) + beta sub(C), \end{align*}$

where $\mathrm{sub}(C)$ denotes C(IC:IC+M-1,JC:JC+N-1), and, $op(X)$ is one of $op(X) = X$ or $op(X) = X^T$.

◆ pdgemr2d_()

void dftfe::pdgemr2d_	(	const int *	m,
		const int *	n,
		const double *	A,
		const int *	ia,
		const int *	ja,
		const int *	desca,
		double *	B,
		const int *	ib,
		const int *	jb,
		const int *	descb,
		const int *	ictxt )

Copies the content of a general rectangular distributed matrix A to another distributed matrix B It is not required that the matrices A and B have the same process grid or block size, e.g. copying a matrix from a one-dimensional to a two-dimensional process grid ictxt is a context which is at least a union of all processes in context A and B

◆ pdgesv_()

void dftfe::pdgesv_	(	const int *	n,
		const int *	nrhs,
		double *	A,
		const int *	ia,
		const int *	ja,
		const int *	desca,
		int *	ipiv,
		double *	B,
		const int *	ib,
		const int *	jb,
		const int *	descb,
		int *	info )

Compute the solution to a real system of linear equations

◆ pdgesvd_()

void dftfe::pdgesvd_	(	const char *	jobu,
		const char *	jobvt,
		const int *	m,
		const int *	n,
		double *	A,
		const int *	ia,
		const int *	ja,
		const int *	desca,
		double *	S,
		double *	U,
		const int *	iu,
		const int *	ju,
		const int *	descu,
		double *	VT,
		const int *	ivt,
		const int *	jvt,
		const int *	descvt,
		double *	work,
		int *	lwork,
		int *	info )

◆ pdgetrf_()

void dftfe::pdgetrf_	(	const int *	m,
		const int *	n,
		double *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		int *	ipiv,
		int *	INFO )

Computes an LU factorization of a general distributed matrix sub( A ) using partial pivoting with row interchanges.

http://www.netlib.org/scalapack/explore-html/df/dfe/pdgetrf_8f_source.html https://www.ibm.com/support/knowledgecenter/en/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_lgetrf.htm

◆ pdgetri_()

void dftfe::pdgetri_	(	const int *	N,
		double *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		const int *	ipiv,
		double *	work,
		int *	lwork,
		int *	iwork,
		int *	liwork,
		int *	info )

PDGETRI computes the inverse of a distributed matrix using the LU factorization computed by PDGETRF. This method inverts U and then computes the inverse of sub( A ) = A(IA:IA+N-1,JA:JA+N-1) denoted InvA by solving the system InvA*L = inv(U) for InvA.

http://www.netlib.org/scalapack/explore-html/d3/df3/pdgetri_8f_source.html https://www.ibm.com/support/knowledgecenter/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_lgetri.htm

◆ pdlacpy_()

void dftfe::pdlacpy_	(	const char *	uplo,
		const int *	m,
		const int *	n,
		const double *	A,
		const int *	ia,
		const int *	ja,
		const int *	desca,
		double *	B,
		const int *	ib,
		const int *	jb,
		const int *	descb )

Copy all or a part of a distributed matrix A to another distributed matrix B. No communication is performed, pdlacpy performs a local copy $\mathrm{sub}(A) \dealcoloneq \mathrm{sub}(B)$, where $\mathrm{sub}(A)$ denotes $A(ia:ia+m-1, ja:ja+n-1)$ and $\mathrm{sub}(B)$ denotes $B(ib:ib+m-1, jb:jb+n-1)$.

◆ pdlamch_()

double dftfe::pdlamch_	(	const int *	ictxt,
		const char *	cmach )

helper routines determining machine precision

◆ pdlange_()

double dftfe::pdlange_	(	char const *	norm,
		const int *	m,
		const int *	n,
		const double *	A,
		const int *	ia,
		const int *	ja,
		const int *	desca,
		double *	work )

Return the value of the one norm, or the Frobenius norm, or the infinity norm, or the element of largest absolute value of a distributed matrix

◆ pdlansy_()

double dftfe::pdlansy_	(	const char *	norm,
		const char *	uplo,
		const int *	N,
		const double *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		double *	work )

Norm of a real symmetric matrix

http://www.netlib.org/scalapack/explore-html/dd/d12/pdlansy_8f_source.html https://www.ibm.com/support/knowledgecenter/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_pdlansy.htm#pdlansy

◆ pdpocon_()

void dftfe::pdpocon_	(	const char *	uplo,
		const int *	N,
		const double *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		const double *	ANORM,
		double *	RCOND,
		double *	WORK,
		const int *	LWORK,
		int *	IWORK,
		const int *	LIWORK,
		int *	INFO )

Estimate the reciprocal of the condition number (in the l1-norm) of a real symmetric positive definite distributed matrix using the Cholesky factorization.

https://www.ibm.com/support/knowledgecenter/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_lpocon.htm#lpocon http://www.netlib.org/scalapack/explore-html/d4/df7/pdpocon_8f.html https://software.intel.com/en-us/mkl-developer-reference-fortran-pocon

◆ pdpotrf_()

void dftfe::pdpotrf_	(	const char *	UPLO,
		const int *	N,
		double *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		int *	INFO )

Compute the Cholesky factorization of an N-by-N real symmetric positive definite distributed matrix sub( A ) denoting A(IA:IA+N-1, JA:JA+N-1).

http://www.netlib.org/scalapack/explore-html/d5/d9e/pdpotrf_8f_source.html https://www.ibm.com/support/knowledgecenter/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_lpotrf.htm

◆ pdpotri_()

void dftfe::pdpotri_	(	const char *	UPLO,
		const int *	N,
		double *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		int *	INFO )

Compute the inverse of a real symmetric positive definite distributed matrix sub( A ) = A(IA:IA+N-1,JA:JA+N-1) using the Cholesky factorization sub( A ) = U**T*U or L*L**T computed by PDPOTRF.

http://www.netlib.org/scalapack/explore-html/d2/d44/pdpotri_8f_source.html https://www.ibm.com/support/knowledgecenter/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_lpotri.htm https://software.intel.com/en-us/mkl-developer-reference-c-p-potri

◆ pdsyev_()

void dftfe::pdsyev_	(	const char *	jobz,
		const char *	uplo,
		const int *	m,
		double *	A,
		const int *	ia,
		const int *	ja,
		int *	desca,
		double *	w,
		double *	z,
		const int *	iz,
		const int *	jz,
		int *	descz,
		double *	work,
		const int *	lwork,
		int *	info )

Compute all eigenvalues and, optionally, eigenvectors of a real symmetric matrix A by calling the recommended sequence of ScaLAPACK routines. In its present form, the routine assumes a homogeneous system and makes no checks for consistency of the eigenvalues or eigenvectors across the different processes. Because of this, it is possible that a heterogeneous system may return incorrect results without any error messages.

http://www.netlib.org/scalapack/explore-html/d0/d1a/pdsyev_8f.html https://www.ibm.com/support/knowledgecenter/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_lsyev.htm#lsyev

◆ pdsyevr_()

void dftfe::pdsyevr_	(	const char *	jobz,
		const char *	range,
		const char *	uplo,
		const int *	n,
		double *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		const double *	VL,
		const double *	VU,
		const int *	IL,
		const int *	IU,
		int *	m,
		int *	nz,
		double *	w,
		double *	Z,
		const int *	IZ,
		const int *	JZ,
		const int *	DESCZ,
		double *	work,
		int *	lwork,
		int *	iwork,
		int *	liwork,
		int *	info )

psyevr computes selected eigenvalues and, optionally, eigenvectors of a real symmetric matrix A using a parallel implementation of the MRR algorithm. Eigenvalues/vectors can be selected by specifying a range of values or a range of indices for the desired eigenvalues.

◆ pdsyevx_()

void dftfe::pdsyevx_	(	const char *	jobz,
		const char *	range,
		const char *	uplo,
		const int *	n,
		double *	A,
		const int *	ia,
		const int *	ja,
		const int *	desca,
		const double *	VL,
		const double *	VU,
		const int *	il,
		const int *	iu,
		const double *	abstol,
		const int *	m,
		const int *	nz,
		double *	w,
		double *	orfac,
		double *	Z,
		const int *	iz,
		const int *	jz,
		const int *	descz,
		double *	work,
		int *	lwork,
		int *	iwork,
		int *	liwork,
		int *	ifail,
		int *	iclustr,
		double *	gap,
		int *	info )

psyevx computes selected eigenvalues and, optionally, eigenvectors of a real symmetric matrix A. Eigenvalues/vectors can be selected by specifying a range of values or a range of indices for the desired eigenvalues.

◆ pdtran_()

void dftfe::pdtran_	(	const int *	m,
		const int *	n,
		const double *	alpha,
		const double *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		const double *	beta,
		double *	C,
		const int *	IC,
		const int *	JC,
		const int *	DESCC )

Routine to transpose a matrix: C = beta C + alpha A^T

◆ pdtrtri_()

void dftfe::pdtrtri_	(	const char *	UPLO,
		const char *	DIAG,
		const int *	N,
		double *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		int *	INFO )

PDTRTRI computes the inverse of a upper or lower triangular distributed matrix sub( A ) = A(IA:IA+N-1,JA:JA+N-1).

http://www.netlib.org/scalapack/explore-html/d9/dc0/pdtrtri_8f_source.html https://www.ibm.com/support/knowledgecenter/SSNR5K_4.2.0/com.ibm.cluster.pessl.v4r2.pssl100.doc/am6gr_lpdtri.htm https://software.intel.com/en-us/mkl-developer-reference-c-p-trtri

◆ pgeadd() [1/4]

template<typename number>

void dftfe::pgeadd	(	const char *	,
		const int *	,
		const int *	,
		const number *	,
		const number *	,
		const int *	,
		const int *	,
		const int *	,
		const number *	,
		number *	,
		const int *	,
		const int *	,
		const int *	)

inline

◆ pgeadd() [2/4]

void dftfe::pgeadd	(	const char *	transa,
		const int *	m,
		const int *	n,
		const double *	alpha,
		const double *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		const double *	beta,
		double *	C,
		const int *	IC,
		const int *	JC,
		const int *	DESCC )

inline

◆ pgeadd() [3/4]

void dftfe::pgeadd	(	const char *	transa,
		const int *	m,
		const int *	n,
		const float *	alpha,
		const float *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		const float *	beta,
		float *	C,
		const int *	IC,
		const int *	JC,
		const int *	DESCC )

inline

◆ pgeadd() [4/4]

void dftfe::pgeadd	(	const char *	transa,
		const int *	m,
		const int *	n,
		const std::complex< double > *	alpha,
		const std::complex< double > *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		const std::complex< double > *	beta,
		std::complex< double > *	C,
		const int *	IC,
		const int *	JC,
		const int *	DESCC )

inline

◆ pgels() [1/3]

template<typename number>

void dftfe::pgels	(	const char *	,
		const int *	,
		const int *	,
		const int *	,
		number *	,
		const int *	,
		const int *	,
		const int *	,
		number *	,
		const int *	,
		const int *	,
		const int *	,
		number *	,
		int *	,
		int *	)

inline

◆ pgels() [2/3]

void dftfe::pgels	(	const char *	trans,
		const int *	m,
		const int *	n,
		const int *	nrhs,
		double *	A,
		const int *	ia,
		const int *	ja,
		const int *	desca,
		double *	B,
		const int *	ib,
		const int *	jb,
		const int *	descb,
		double *	work,
		int *	lwork,
		int *	info )

inline

◆ pgels() [3/3]

void dftfe::pgels	(	const char *	trans,
		const int *	m,
		const int *	n,
		const int *	nrhs,
		float *	A,
		const int *	ia,
		const int *	ja,
		const int *	desca,
		float *	B,
		const int *	ib,
		const int *	jb,
		const int *	descb,
		float *	work,
		int *	lwork,
		int *	info )

inline

◆ pgemm() [1/4]

template<typename number>

void dftfe::pgemm	(	const char *	,
		const char *	,
		const int *	,
		const int *	,
		const int *	,
		const number *	,
		const number *	,
		const int *	,
		const int *	,
		const int *	,
		const number *	,
		const int *	,
		const int *	,
		const int *	,
		const number *	,
		number *	,
		const int *	,
		const int *	,
		const int *	)

inline

◆ pgemm() [2/4]

void dftfe::pgemm	(	const char *	transa,
		const char *	transb,
		const int *	m,
		const int *	n,
		const int *	k,
		const double *	alpha,
		const double *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		const double *	B,
		const int *	IB,
		const int *	JB,
		const int *	DESCB,
		const double *	beta,
		double *	C,
		const int *	IC,
		const int *	JC,
		const int *	DESCC )

inline

◆ pgemm() [3/4]

void dftfe::pgemm	(	const char *	transa,
		const char *	transb,
		const int *	m,
		const int *	n,
		const int *	k,
		const float *	alpha,
		const float *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		const float *	B,
		const int *	IB,
		const int *	JB,
		const int *	DESCB,
		const float *	beta,
		float *	C,
		const int *	IC,
		const int *	JC,
		const int *	DESCC )

inline

◆ pgemm() [4/4]

void dftfe::pgemm	(	const char *	transa,
		const char *	transb,
		const int *	m,
		const int *	n,
		const int *	k,
		const std::complex< double > *	alpha,
		const std::complex< double > *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		const std::complex< double > *	B,
		const int *	IB,
		const int *	JB,
		const int *	DESCB,
		const std::complex< double > *	beta,
		std::complex< double > *	C,
		const int *	IC,
		const int *	JC,
		const int *	DESCC )

inline

◆ pgemr2d() [1/3]

template<typename number>

void dftfe::pgemr2d	(	const int *	,
		const int *	,
		const number *	,
		const int *	,
		const int *	,
		const int *	,
		number *	,
		const int *	,
		const int *	,
		const int *	,
		const int *	)

inline

◆ pgemr2d() [2/3]

void dftfe::pgemr2d	(	const int *	m,
		const int *	n,
		const double *	A,
		const int *	ia,
		const int *	ja,
		const int *	desca,
		double *	B,
		const int *	ib,
		const int *	jb,
		const int *	descb,
		const int *	ictxt )

inline

◆ pgemr2d() [3/3]

void dftfe::pgemr2d	(	const int *	m,
		const int *	n,
		const float *	A,
		const int *	ia,
		const int *	ja,
		const int *	desca,
		float *	B,
		const int *	ib,
		const int *	jb,
		const int *	descb,
		const int *	ictxt )

inline

◆ pgesv() [1/3]

template<typename number>

void dftfe::pgesv	(	const int *	,
		const int *	,
		number *	,
		const int *	,
		const int *	,
		const int *	,
		int *	,
		number *	,
		const int *	,
		const int *	,
		const int *	,
		int *	)

inline

◆ pgesv() [2/3]

void dftfe::pgesv	(	const int *	n,
		const int *	nrhs,
		double *	A,
		const int *	ia,
		const int *	ja,
		const int *	desca,
		int *	ipiv,
		double *	B,
		const int *	ib,
		const int *	jb,
		const int *	descb,
		int *	info )

inline

◆ pgesv() [3/3]

void dftfe::pgesv	(	const int *	n,
		const int *	nrhs,
		float *	A,
		const int *	ia,
		const int *	ja,
		const int *	desca,
		int *	ipiv,
		float *	B,
		const int *	ib,
		const int *	jb,
		const int *	descb,
		int *	info )

inline

◆ pgesvd() [1/3]

template<typename number>

void dftfe::pgesvd	(	const char *	,
		const char *	,
		const int *	,
		const int *	,
		number *	,
		const int *	,
		const int *	,
		const int *	,
		number *	,
		number *	,
		const int *	,
		const int *	,
		const int *	,
		number *	,
		const int *	,
		const int *	,
		const int *	,
		number *	,
		int *	,
		int *	)

inline

◆ pgesvd() [2/3]

void dftfe::pgesvd	(	const char *	jobu,
		const char *	jobvt,
		const int *	m,
		const int *	n,
		double *	A,
		const int *	ia,
		const int *	ja,
		const int *	desca,
		double *	S,
		double *	U,
		const int *	iu,
		const int *	ju,
		const int *	descu,
		double *	VT,
		const int *	ivt,
		const int *	jvt,
		const int *	descvt,
		double *	work,
		int *	lwork,
		int *	info )

inline

◆ pgesvd() [3/3]

void dftfe::pgesvd	(	const char *	jobu,
		const char *	jobvt,
		const int *	m,
		const int *	n,
		float *	A,
		const int *	ia,
		const int *	ja,
		const int *	desca,
		float *	S,
		float *	U,
		const int *	iu,
		const int *	ju,
		const int *	descu,
		float *	VT,
		const int *	ivt,
		const int *	jvt,
		const int *	descvt,
		float *	work,
		int *	lwork,
		int *	info )

inline

◆ pgetrf() [1/4]

template<typename number>

void dftfe::pgetrf	(	const int *	,
		const int *	,
		number *	,
		const int *	,
		const int *	,
		const int *	,
		int *	,
		int *	)

inline

◆ pgetrf() [2/4]

void dftfe::pgetrf	(	const int *	m,
		const int *	n,
		double *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		int *	ipiv,
		int *	INFO )

inline

◆ pgetrf() [3/4]

void dftfe::pgetrf	(	const int *	m,
		const int *	n,
		float *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		int *	ipiv,
		int *	INFO )

inline

◆ pgetrf() [4/4]

void dftfe::pgetrf	(	const int *	m,
		const int *	n,
		std::complex< double > *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		int *	ipiv,
		int *	INFO )

inline

◆ pgetri() [1/4]

template<typename number>

void dftfe::pgetri	(	const int *	,
		number *	,
		const int *	,
		const int *	,
		const int *	,
		const int *	,
		number *	,
		int *	,
		int *	,
		int *	,
		int *	)

inline

◆ pgetri() [2/4]

void dftfe::pgetri	(	const int *	N,
		double *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		const int *	ipiv,
		double *	work,
		int *	lwork,
		int *	iwork,
		int *	liwork,
		int *	info )

inline

◆ pgetri() [3/4]

void dftfe::pgetri	(	const int *	N,
		float *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		const int *	ipiv,
		float *	work,
		int *	lwork,
		int *	iwork,
		int *	liwork,
		int *	info )

inline

◆ pgetri() [4/4]

void dftfe::pgetri	(	const int *	N,
		std::complex< double > *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		const int *	ipiv,
		std::complex< double > *	work,
		int *	lwork,
		int *	iwork,
		int *	liwork,
		int *	info )

inline

◆ placpy() [1/3]

template<typename number>

void dftfe::placpy	(	const char *	,
		const int *	,
		const int *	,
		const number *	,
		const int *	,
		const int *	,
		const int *	,
		number *	,
		const int *	,
		const int *	,
		const int *	)

inline

◆ placpy() [2/3]

void dftfe::placpy	(	const char *	uplo,
		const int *	m,
		const int *	n,
		const double *	A,
		const int *	ia,
		const int *	ja,
		const int *	desca,
		double *	B,
		const int *	ib,
		const int *	jb,
		const int *	descb )

inline

◆ placpy() [3/3]

void dftfe::placpy	(	const char *	uplo,
		const int *	m,
		const int *	n,
		const float *	A,
		const int *	ia,
		const int *	ja,
		const int *	desca,
		float *	B,
		const int *	ib,
		const int *	jb,
		const int *	descb )

inline

◆ plamch() [1/3]

template<typename number>

void dftfe::plamch	(	const int *	,
		const char *	,
		number &	)

inline

◆ plamch() [2/3]

void dftfe::plamch	(	const int *	ictxt,
		const char *	cmach,
		double &	val )

inline

◆ plamch() [3/3]

void dftfe::plamch	(	const int *	ictxt,
		const char *	cmach,
		float &	val )

inline

◆ plange() [1/3]

template<typename number>

number dftfe::plange	(	const char *	,
		const int *	,
		const int *	,
		const number *	,
		const int *	,
		const int *	,
		const int *	,
		number *	)

inline

◆ plange() [2/3]

double dftfe::plange	(	const char *	norm,
		const int *	m,
		const int *	n,
		const double *	A,
		const int *	ia,
		const int *	ja,
		const int *	desca,
		double *	work )

inline

◆ plange() [3/3]

float dftfe::plange	(	const char *	norm,
		const int *	m,
		const int *	n,
		const float *	A,
		const int *	ia,
		const int *	ja,
		const int *	desca,
		float *	work )

inline

◆ plansy() [1/3]

template<typename number>

number dftfe::plansy	(	const char *	,
		const char *	,
		const int *	,
		const number *	,
		const int *	,
		const int *	,
		const int *	,
		number *	)

inline

◆ plansy() [2/3]

double dftfe::plansy	(	const char *	norm,
		const char *	uplo,
		const int *	N,
		const double *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		double *	work )

inline

◆ plansy() [3/3]

float dftfe::plansy	(	const char *	norm,
		const char *	uplo,
		const int *	N,
		const float *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		float *	work )

inline

◆ pplacgv() [1/2]

void dftfe::pplacgv	(	const int *	N,
		double *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		const int *	INCX )

inline

◆ pplacgv() [2/2]

void dftfe::pplacgv	(	const int *	N,
		std::complex< double > *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		const int *	INCX )

inline

◆ ppocon() [1/3]

template<typename number>

void dftfe::ppocon	(	const char *	,
		const int *	,
		const number *	,
		const int *	,
		const int *	,
		const int *	,
		const number *	,
		number *	,
		number *	,
		const int *	,
		int *	,
		const int *	,
		int *	)

inline

◆ ppocon() [2/3]

void dftfe::ppocon	(	const char *	uplo,
		const int *	N,
		const double *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		const double *	ANORM,
		double *	RCOND,
		double *	WORK,
		const int *	LWORK,
		int *	IWORK,
		const int *	LIWORK,
		int *	INFO )

inline

◆ ppocon() [3/3]

void dftfe::ppocon	(	const char *	uplo,
		const int *	N,
		const float *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		const float *	ANORM,
		float *	RCOND,
		float *	WORK,
		const int *	LWORK,
		int *	IWORK,
		const int *	LIWORK,
		int *	INFO )

inline

◆ ppotrf() [1/4]

template<typename number>

void dftfe::ppotrf	(	const char *	,
		const int *	,
		number *	,
		const int *	,
		const int *	,
		const int *	,
		int *	)

inline

◆ ppotrf() [2/4]

void dftfe::ppotrf	(	const char *	UPLO,
		const int *	N,
		double *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		int *	INFO )

inline

◆ ppotrf() [3/4]

void dftfe::ppotrf	(	const char *	UPLO,
		const int *	N,
		float *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		int *	INFO )

inline

◆ ppotrf() [4/4]

void dftfe::ppotrf	(	const char *	UPLO,
		const int *	N,
		std::complex< double > *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		int *	INFO )

inline

◆ ppotri() [1/4]

template<typename number>

void dftfe::ppotri	(	const char *	,
		const int *	,
		number *	,
		const int *	,
		const int *	,
		const int *	,
		int *	)

inline

◆ ppotri() [2/4]

void dftfe::ppotri	(	const char *	UPLO,
		const int *	N,
		double *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		int *	INFO )

inline

◆ ppotri() [3/4]

void dftfe::ppotri	(	const char *	UPLO,
		const int *	N,
		float *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		int *	INFO )

inline

◆ ppotri() [4/4]

void dftfe::ppotri	(	const char *	UPLO,
		const int *	N,
		std::complex< double > *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		int *	INFO )

inline

◆ psgeadd_()

void dftfe::psgeadd_	(	const char *	transa,
		const int *	m,
		const int *	n,
		const float *	alpha,
		const float *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		const float *	beta,
		float *	C,
		const int *	IC,
		const int *	JC,
		const int *	DESCC )

◆ psgels_()

void dftfe::psgels_	(	const char *	trans,
		const int *	m,
		const int *	n,
		const int *	nrhs,
		float *	A,
		const int *	ia,
		const int *	ja,
		const int *	desca,
		float *	B,
		const int *	ib,
		const int *	jb,
		const int *	descb,
		float *	work,
		int *	lwork,
		int *	info )

◆ psgemm_()

void dftfe::psgemm_	(	const char *	transa,
		const char *	transb,
		const int *	m,
		const int *	n,
		const int *	k,
		const float *	alpha,
		const float *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		const float *	B,
		const int *	IB,
		const int *	JB,
		const int *	DESCB,
		const float *	beta,
		float *	C,
		const int *	IC,
		const int *	JC,
		const int *	DESCC )

◆ psgemr2d_()

void dftfe::psgemr2d_	(	const int *	m,
		const int *	n,
		const float *	A,
		const int *	ia,
		const int *	ja,
		const int *	desca,
		float *	B,
		const int *	ib,
		const int *	jb,
		const int *	descb,
		const int *	ictxt )

◆ psgesv_()

void dftfe::psgesv_	(	const int *	n,
		const int *	nrhs,
		float *	A,
		const int *	ia,
		const int *	ja,
		const int *	desca,
		int *	ipiv,
		float *	B,
		const int *	ib,
		const int *	jb,
		const int *	descb,
		int *	info )

◆ psgesvd_()

void dftfe::psgesvd_	(	const char *	jobu,
		const char *	jobvt,
		const int *	m,
		const int *	n,
		float *	A,
		const int *	ia,
		const int *	ja,
		const int *	desca,
		float *	S,
		float *	U,
		const int *	iu,
		const int *	ju,
		const int *	descu,
		float *	VT,
		const int *	ivt,
		const int *	jvt,
		const int *	descvt,
		float *	work,
		int *	lwork,
		int *	info )

◆ psgetrf_()

void dftfe::psgetrf_	(	const int *	m,
		const int *	n,
		float *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		int *	ipiv,
		int *	INFO )

◆ psgetri_()

void dftfe::psgetri_	(	const int *	N,
		float *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		const int *	ipiv,
		float *	work,
		int *	lwork,
		int *	iwork,
		int *	liwork,
		int *	info )

◆ pslacpy_()

void dftfe::pslacpy_	(	const char *	uplo,
		const int *	m,
		const int *	n,
		const float *	A,
		const int *	ia,
		const int *	ja,
		const int *	desca,
		float *	B,
		const int *	ib,
		const int *	jb,
		const int *	descb )

◆ pslamch_()

float dftfe::pslamch_	(	const int *	ictxt,
		const char *	cmach )

◆ pslange_()

float dftfe::pslange_	(	const char *	norm,
		const int *	m,
		const int *	n,
		const float *	A,
		const int *	ia,
		const int *	ja,
		const int *	desca,
		float *	work )

◆ pslansy_()

float dftfe::pslansy_	(	const char *	norm,
		const char *	uplo,
		const int *	N,
		const float *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		float *	work )

◆ pspocon_()

void dftfe::pspocon_	(	const char *	uplo,
		const int *	N,
		const float *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		const float *	ANORM,
		float *	RCOND,
		float *	WORK,
		const int *	LWORK,
		int *	IWORK,
		const int *	LIWORK,
		int *	INFO )

◆ pspotrf_()

void dftfe::pspotrf_	(	const char *	UPLO,
		const int *	N,
		float *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		int *	INFO )

◆ pspotri_()

void dftfe::pspotri_	(	const char *	UPLO,
		const int *	N,
		float *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		int *	INFO )

◆ pssyev_()

void dftfe::pssyev_	(	const char *	jobz,
		const char *	uplo,
		const int *	m,
		float *	A,
		const int *	ia,
		const int *	ja,
		int *	desca,
		float *	w,
		float *	z,
		const int *	iz,
		const int *	jz,
		int *	descz,
		float *	work,
		const int *	lwork,
		int *	info )

◆ pssyevr_()

void dftfe::pssyevr_	(	const char *	jobz,
		const char *	range,
		const char *	uplo,
		const int *	n,
		float *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		const float *	VL,
		const float *	VU,
		const int *	IL,
		const int *	IU,
		int *	m,
		int *	nz,
		float *	w,
		float *	Z,
		const int *	IZ,
		const int *	JZ,
		const int *	DESCZ,
		float *	work,
		int *	lwork,
		int *	iwork,
		int *	liwork,
		int *	info )

◆ pssyevx_()

void dftfe::pssyevx_	(	const char *	jobz,
		const char *	range,
		const char *	uplo,
		const int *	n,
		float *	A,
		const int *	ia,
		const int *	ja,
		const int *	desca,
		const float *	VL,
		const float *	VU,
		const int *	il,
		const int *	iu,
		const float *	abstol,
		const int *	m,
		const int *	nz,
		float *	w,
		float *	orfac,
		float *	Z,
		const int *	iz,
		const int *	jz,
		const int *	descz,
		float *	work,
		int *	lwork,
		int *	iwork,
		int *	liwork,
		int *	ifail,
		int *	iclustr,
		float *	gap,
		int *	info )

◆ pstran_()

void dftfe::pstran_	(	const int *	m,
		const int *	n,
		const float *	alpha,
		const float *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		const float *	beta,
		float *	C,
		const int *	IC,
		const int *	JC,
		const int *	DESCC )

◆ pstrtri_()

void dftfe::pstrtri_	(	const char *	UPLO,
		const char *	DIAG,
		const int *	N,
		float *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		int *	INFO )

◆ psyev() [1/4]

template<typename number>

void dftfe::psyev	(	const char *	,
		const char *	,
		const int *	,
		number *	,
		const int *	,
		const int *	,
		int *	,
		number *	,
		number *	,
		const int *	,
		const int *	,
		int *	,
		number *	,
		const int *	,
		int *	)

inline

◆ psyev() [2/4]

void dftfe::psyev	(	const char *	jobz,
		const char *	uplo,
		const int *	m,
		double *	A,
		const int *	ia,
		const int *	ja,
		int *	desca,
		double *	w,
		double *	z,
		const int *	iz,
		const int *	jz,
		int *	descz,
		double *	work,
		const int *	lwork,
		int *	info )

inline

◆ psyev() [3/4]

void dftfe::psyev	(	const char *	jobz,
		const char *	uplo,
		const int *	m,
		float *	A,
		const int *	ia,
		const int *	ja,
		int *	desca,
		float *	w,
		float *	z,
		const int *	iz,
		const int *	jz,
		int *	descz,
		float *	work,
		const int *	lwork,
		int *	info )

inline

◆ psyev() [4/4]

void dftfe::psyev	(	const char *	jobz,
		const char *	uplo,
		const int *	m,
		std::complex< double > *	A,
		const int *	ia,
		const int *	ja,
		int *	desca,
		double *	w,
		std::complex< double > *	z,
		const int *	iz,
		const int *	jz,
		int *	descz,
		std::complex< double > *	work,
		const int *	lwork,
		int *	info )

inline

◆ psyevr() [1/3]

void dftfe::psyevr	(	const char *	jobz,
		const char *	range,
		const char *	uplo,
		const int *	n,
		double *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		const double *	VL,
		const double *	VU,
		const int *	IL,
		const int *	IU,
		int *	m,
		int *	nz,
		double *	w,
		double *	Z,
		const int *	IZ,
		const int *	JZ,
		const int *	DESCZ,
		double *	work,
		int *	lwork,
		int *	iwork,
		int *	liwork,
		int *	info )

inline

◆ psyevr() [2/3]

void dftfe::psyevr	(	const char *	jobz,
		const char *	range,
		const char *	uplo,
		const int *	n,
		float *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		const float *	VL,
		const float *	VU,
		const int *	IL,
		const int *	IU,
		int *	m,
		int *	nz,
		float *	w,
		float *	Z,
		const int *	IZ,
		const int *	JZ,
		const int *	DESCZ,
		float *	work,
		int *	lwork,
		int *	iwork,
		int *	liwork,
		int *	info )

inline

◆ psyevr() [3/3]

void dftfe::psyevr	(	const char *	jobz,
		const char *	range,
		const char *	uplo,
		const int *	n,
		std::complex< double > *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		const double *	VL,
		const double *	VU,
		const int *	IL,
		const int *	IU,
		int *	m,
		int *	nz,
		double *	w,
		std::complex< double > *	Z,
		const int *	IZ,
		const int *	JZ,
		const int *	DESCZ,
		std::complex< double > *	work,
		int *	lwork,
		double *	rwork,
		int *	lrwork,
		int *	iwork,
		int *	liwork,
		int *	info )

inline

◆ psyevx() [1/4]

template<typename number>

void dftfe::psyevx	(	const char *	,
		const char *	,
		const char *	,
		const int *	,
		number *	,
		const int *	,
		const int *	,
		const int *	,
		number *	,
		number *	,
		const int *	,
		const int *	,
		number *	,
		const int *	,
		const int *	,
		number *	,
		number *	,
		number *	,
		const int *	,
		const int *	,
		const int *	,
		number *	,
		int *	,
		int *	,
		int *	,
		int *	,
		int *	,
		number *	,
		int *	)

inline

◆ psyevx() [2/4]

void dftfe::psyevx	(	const char *	jobz,
		const char *	range,
		const char *	uplo,
		const int *	n,
		double *	A,
		const int *	ia,
		const int *	ja,
		const int *	desca,
		double *	VL,
		double *	VU,
		const int *	il,
		const int *	iu,
		double *	abstol,
		const int *	m,
		const int *	nz,
		double *	w,
		double *	orfac,
		double *	Z,
		const int *	iz,
		const int *	jz,
		const int *	descz,
		double *	work,
		int *	lwork,
		int *	iwork,
		int *	liwork,
		int *	ifail,
		int *	iclustr,
		double *	gap,
		int *	info )

inline

◆ psyevx() [3/4]

void dftfe::psyevx	(	const char *	jobz,
		const char *	range,
		const char *	uplo,
		const int *	n,
		float *	A,
		const int *	ia,
		const int *	ja,
		const int *	desca,
		float *	VL,
		float *	VU,
		const int *	il,
		const int *	iu,
		float *	abstol,
		const int *	m,
		const int *	nz,
		float *	w,
		float *	orfac,
		float *	Z,
		const int *	iz,
		const int *	jz,
		const int *	descz,
		float *	work,
		int *	lwork,
		int *	iwork,
		int *	liwork,
		int *	ifail,
		int *	iclustr,
		float *	gap,
		int *	info )

inline

◆ psyevx() [4/4]

void dftfe::psyevx	(	const char *	jobz,
		const char *	range,
		const char *	uplo,
		const int *	n,
		std::complex< double > *	A,
		const int *	ia,
		const int *	ja,
		const int *	desca,
		double *	VL,
		double *	VU,
		const int *	il,
		const int *	iu,
		double *	abstol,
		const int *	m,
		const int *	nz,
		double *	w,
		double *	orfac,
		std::complex< double > *	Z,
		const int *	iz,
		const int *	jz,
		const int *	descz,
		std::complex< double > *	work,
		int *	lwork,
		int *	iwork,
		int *	liwork,
		int *	ifail,
		int *	iclustr,
		double *	gap,
		int *	info )

inline

◆ ptran() [1/3]

template<typename number>

void dftfe::ptran	(	const int *	,
		const int *	,
		const number *	,
		const number *	,
		const int *	,
		const int *	,
		const int *	,
		const number *	,
		number *	,
		const int *	,
		const int *	,
		const int *	)

inline

◆ ptran() [2/3]

void dftfe::ptran	(	const int *	m,
		const int *	n,
		const double *	alpha,
		const double *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		const double *	beta,
		double *	C,
		const int *	IC,
		const int *	JC,
		const int *	DESCC )

inline

◆ ptran() [3/3]

void dftfe::ptran	(	const int *	m,
		const int *	n,
		const float *	alpha,
		const float *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		const float *	beta,
		float *	C,
		const int *	IC,
		const int *	JC,
		const int *	DESCC )

inline

◆ ptrtri() [1/4]

template<typename number>

void dftfe::ptrtri	(	const char *	,
		const char *	,
		const int *	,
		number *	,
		const int *	,
		const int *	,
		const int *	,
		int *	)

inline

◆ ptrtri() [2/4]

void dftfe::ptrtri	(	const char *	UPLO,
		const char *	DIAG,
		const int *	N,
		double *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		int *	INFO )

inline

◆ ptrtri() [3/4]

void dftfe::ptrtri	(	const char *	UPLO,
		const char *	DIAG,
		const int *	N,
		float *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		int *	INFO )

inline

◆ ptrtri() [4/4]

void dftfe::ptrtri	(	const char *	UPLO,
		const char *	DIAG,
		const int *	N,
		std::complex< double > *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		int *	INFO )

inline

◆ pzgeadd_()

void dftfe::pzgeadd_	(	const char *	transa,
		const int *	m,
		const int *	n,
		const std::complex< double > *	alpha,
		const std::complex< double > *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		const std::complex< double > *	beta,
		std::complex< double > *	C,
		const int *	IC,
		const int *	JC,
		const int *	DESCC )

◆ pzgemm_()

void dftfe::pzgemm_	(	const char *	transa,
		const char *	transb,
		const int *	m,
		const int *	n,
		const int *	k,
		const std::complex< double > *	alpha,
		const std::complex< double > *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		const std::complex< double > *	B,
		const int *	IB,
		const int *	JB,
		const int *	DESCB,
		const std::complex< double > *	beta,
		std::complex< double > *	C,
		const int *	IC,
		const int *	JC,
		const int *	DESCC )

◆ pzgetrf_()

void dftfe::pzgetrf_	(	const int *	m,
		const int *	n,
		std::complex< double > *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		int *	ipiv,
		int *	INFO )

◆ pzgetri_()

void dftfe::pzgetri_	(	const int *	N,
		std::complex< double > *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		const int *	ipiv,
		std::complex< double > *	work,
		int *	lwork,
		int *	iwork,
		int *	liwork,
		int *	info )

◆ pzheev_()

void dftfe::pzheev_	(	const char *	jobz,
		const char *	uplo,
		const int *	m,
		std::complex< double > *	A,
		const int *	ia,
		const int *	ja,
		int *	desca,
		double *	w,
		std::complex< double > *	z,
		const int *	iz,
		const int *	jz,
		int *	descz,
		std::complex< double > *	work,
		const int *	lwork,
		int *	info )

◆ pzheevr_()

void dftfe::pzheevr_	(	const char *	jobz,
		const char *	range,
		const char *	uplo,
		const int *	n,
		std::complex< double > *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		const double *	VL,
		const double *	VU,
		const int *	IL,
		const int *	IU,
		int *	m,
		int *	nz,
		double *	w,
		std::complex< double > *	Z,
		const int *	IZ,
		const int *	JZ,
		const int *	DESCZ,
		std::complex< double > *	work,
		int *	lwork,
		double *	rwork,
		int *	lrwork,
		int *	iwork,
		int *	liwork,
		int *	info )

◆ pzheevx_()

void dftfe::pzheevx_	(	const char *	jobz,
		const char *	range,
		const char *	uplo,
		const int *	n,
		std::complex< double > *	A,
		const int *	ia,
		const int *	ja,
		const int *	desca,
		const double *	VL,
		const double *	VU,
		const int *	il,
		const int *	iu,
		const double *	abstol,
		const int *	m,
		const int *	nz,
		double *	w,
		double *	orfac,
		std::complex< double > *	Z,
		const int *	iz,
		const int *	jz,
		const int *	descz,
		std::complex< double > *	work,
		int *	lwork,
		int *	iwork,
		int *	liwork,
		int *	ifail,
		int *	iclustr,
		double *	gap,
		int *	info )

◆ pzlacgv_()

void dftfe::pzlacgv_	(	const int *	N,
		std::complex< double > *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		const int *	INCX )

Compute complex conjugate

◆ pzpotrf_()

void dftfe::pzpotrf_	(	const char *	UPLO,
		const int *	N,
		std::complex< double > *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		int *	INFO )

◆ pzpotri_()

void dftfe::pzpotri_	(	const char *	UPLO,
		const int *	N,
		std::complex< double > *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		int *	INFO )

◆ pztrtri_()

void dftfe::pztrtri_	(	const char *	UPLO,
		const char *	DIAG,
		const int *	N,
		std::complex< double > *	A,
		const int *	IA,
		const int *	JA,
		const int *	DESCA,
		int *	INFO )

◆ sadd()

void dftfe::sadd	(	double *	y,
		double *	x,
		const double	beta,
		const dftfe::uInt	size )

◆ scaleXRandComputeNormDevice()

void dftfe::scaleXRandComputeNormDevice	(	double *	x,
		double *	d_rvec,
		double *	d_devSum,
		const double *	d_qvec,
		const double *	d_dvec,
		const double	alpha,
		const dftfe::Int	N )

Combines scaling and norm.

Variable Documentation

◆ C_AngToBohr

const double dftfe::C_AngToBohr = 1.0 / 0.529177210903

◆ C_bohrToAng

const double dftfe::C_bohrToAng = 0.529177210903

◆ C_haPerBohrToeVPerAng

const double dftfe::C_haPerBohrToeVPerAng = 27.211386245988 / 0.529177210903

◆ C_haToeV

const double dftfe::C_haToeV = 27.211386245988

◆ C_kb

const double dftfe::C_kb = 3.166811429e-06

Boltzmann constant.

◆ C_pi

const double dftfe::C_pi = 3.14159265359

Namespaces

Classes

Typedefs

Enumerations

Functions

Variables

Detailed Description

Typedef Documentation

◆ distributedCPUMultiVec

◆ distributedCPUVec

◆ FEEvaluationObject

◆ Int

◆ kerkerSolverProblemObject

◆ MatrixFreeObject

◆ poissonSolverProblemObject

◆ uInt

Enumeration Type Documentation

◆ CouplingStructure

◆ CouplingType

◆ DensityDescriptorDataAttributes

◆ densityFamilyType

◆ excDensityPositivityCheckTypes

◆ ExcFamilyType

◆ HubbardOccFieldType

◆ mixingVariable

◆ nonLocalContractionVectorType

◆ operatorList

◆ WfcDescriptorDataAttributes

◆ xcRemainderOutputDataAttributes

Function Documentation

◆ applyPreconditionAndComputeDotProductDevice()

◆ applyPreconditionComputeDotProductAndSaddDevice()

◆ C_num1DQuad()

◆ C_num1DQuadLPSP()

◆ C_num1DQuadNLPSP()

◆ C_num1DQuadSmearedCharge()

◆ C_num1DQuadSmearedChargeHigh()

◆ C_num1DQuadSmearedChargeStress()

◆ C_numCopies1DQuadLPSP()

◆ C_numCopies1DQuadNLPSP()

◆ C_numCopies1DQuadSmearedCharge()

◆ C_numCopies1DQuadSmearedChargeHigh()

◆ C_numCopies1DQuadSmearedChargeStress()

◆ Cblacs_barrier()

◆ Cblacs_exit()

◆ Cblacs_get()

◆ Cblacs_gridexit()

◆ Cblacs_gridinfo()

◆ Cblacs_gridinit()

◆ Cblacs_pcoord()

◆ Cblacs_pinfo()

◆ Cdgerv2d()

◆ Cdgesd2d()

◆ Cgerv2d() [1/3]

◆ Cgerv2d() [2/3]

◆ Cgerv2d() [3/3]

◆ Cgesd2d() [1/3]

◆ Cgesd2d() [2/3]

◆ Cgesd2d() [3/3]

◆ computeAuxProjectedDensityMatrixFromPSI()

◆ computeRhoFirstOrderResponse()

◆ computeRhoFromPSI()

◆ computeRhoGradRhoFromInterpolatedValues()

◆ computeRhoResponseFromInterpolatedValues()

◆ computeTauFromInterpolatedValues()

◆ computeWavefuncEshelbyContributionLocal()

◆ createFEEvaluationObject()

◆ createKerkerSolverProblemObject()

◆ createMatrixFreeObject()

◆ createPoissonSolverProblemObject()

◆ Csgerv2d()

◆ Csgesd2d()

◆ Csys2blacs_handle()

◆ descinit_()

◆ encodeFEEvaluation()

◆ iceil_()

◆ ilcm_()

◆ indxg2p_()

◆ indxl2g_()

◆ lworkFromWork() [1/3]