C++ API Documentation

Class Hierarchy

• • Namespace helpme
    • Enum PolarizationType
    • Template Struct gammaRecursion
    • Template Struct gammaRecursion< Real, 0, false >
    • Template Struct gammaRecursion< Real, 1, false >
    • Template Struct gammaRecursion< Real, 1, true >
    • Template Struct gammaRecursion< Real, 2, false >
    • Template Struct gammaRecursion< Real, 2, true >
    • Template Struct gammaRecursion< Real, twoS, false >
    • Template Struct incompleteGammaRecursion
    • Template Struct incompleteGammaRecursion< Real, 0, false >
    • Template Struct incompleteGammaRecursion< Real, 1, false >
    • Template Struct incompleteGammaRecursion< Real, 1, true >
    • Template Struct incompleteGammaRecursion< Real, 2, true >
    • Template Struct incompleteGammaRecursion< Real, twoS, false >
    • Template Struct incompleteVirialGammaRecursion
    • Template Struct incompleteVirialGammaRecursion< Real, twoS, false >
    • Template Struct MPITypes
    • Template Struct MPIWrapper
    • Template Struct normIntegerPowerComputer
    • Template Struct normIntegerPowerComputer< Real, n, false, false >
    • Template Struct normIntegerPowerComputer< Real, n, false, true >
    • Template Struct normIntegerPowerComputer< Real, n, true, false >
    • Template Struct raiseNormToIntegerPower
    • Template Struct raiseToIntegerPower
    • Template Struct raiseToIntegerPower< Real, 0 >
    • Template Struct SplineCacheEntry
    • Template Class BSpline
    • Template Class FFTWAllocator
      • Template Struct FFTWAllocator::rebind
    • Template Class FFTWWrapper
    • Template Class gammaComputer
    • Template Class incompleteGammaComputer
    • Template Class incompleteGammaVirialComputer
    • Template Class Matrix
      • Struct Matrix::sliceIterator
    • Template Class PMEInstance
    • Enum AlgorithmType
    • Enum LatticeType
    • Enum NodeOrder
    • Template Struct FFTWTypes
      • Struct FFTWTypes::EmptyPlan
  • Class splineCacheEntry

File Hierarchy

• • Directory include
    • File cartesiantransform.h
    • File fftw_wrapper.h
    • File fletcher.h
    • File gamma.h
    • File gridsize.h
    • File helpme.h
    • File lapack_wrapper.h
    • File matrix.h
    • File memory.h
    • File mpi_wrapper.h
    • File powers.h
    • File splines.h
    • File string_utils.h
    • File tensor_utils.h

Full API

Namespaces

• Namespace helpme
  • Classes
  • Enums
  • Functions
  • Typedefs

Classes and Structs

• Template Struct FFTWAllocator::rebind
  • Nested Relationships
  • Struct Documentation
    • helpme::FFTWAllocator::rebind
      • other

• Template Struct FFTWTypes
  • Nested Relationships
    • Nested Types
  • Struct Documentation
    • helpme::FFTWTypes
      • Plan
      • Complex
      • makePlan4()
      • makePlan5()
      • cleanFFTW()
      • execPlan1()
      • execPlan3()
      • isImplemented
      • MakeRealToComplexPlan
      • MakeComplexToRealPlan
      • MakeComplexToComplexPlan
      • ExecuteRealToComplexPlan
      • ExecuteComplexToRealPlan
      • ExecuteComplexToComplexPlan
      • DestroyPlan
      • CleanupFFTW
      • helpme::FFTWTypes::EmptyPlan
        • unused

• Struct FFTWTypes::EmptyPlan
  • Nested Relationships
  • Struct Documentation
    • helpme::FFTWTypes::EmptyPlan
      • unused

• Template Struct gammaRecursion
  • Struct Documentation
    • helpme::gammaRecursion
      • value

• Template Struct gammaRecursion< Real, 0, false >
  • Struct Documentation
    • helpme::gammaRecursion< Real, 0, false >
      • value

• Template Struct gammaRecursion< Real, 1, false >
  • Struct Documentation
    • helpme::gammaRecursion< Real, 1, false >
      • value

• Template Struct gammaRecursion< Real, 1, true >
  • Struct Documentation
    • helpme::gammaRecursion< Real, 1, true >
      • value

• Template Struct gammaRecursion< Real, 2, false >
  • Struct Documentation
    • helpme::gammaRecursion< Real, 2, false >
      • value

• Template Struct gammaRecursion< Real, 2, true >
  • Struct Documentation
    • helpme::gammaRecursion< Real, 2, true >
      • value

• Template Struct gammaRecursion< Real, twoS, false >
  • Struct Documentation
    • helpme::gammaRecursion< Real, twoS, false >
      • value

• Template Struct incompleteGammaRecursion
  • Struct Documentation
    • helpme::incompleteGammaRecursion
      • compute()

• Template Struct incompleteGammaRecursion< Real, 0, false >
  • Struct Documentation
    • helpme::incompleteGammaRecursion< Real, 0, false >
      • compute()

• Template Struct incompleteGammaRecursion< Real, 1, false >
  • Struct Documentation
    • helpme::incompleteGammaRecursion< Real, 1, false >
      • compute()

• Template Struct incompleteGammaRecursion< Real, 1, true >
  • Struct Documentation
    • helpme::incompleteGammaRecursion< Real, 1, true >
      • compute()

• Template Struct incompleteGammaRecursion< Real, 2, true >
  • Struct Documentation
    • helpme::incompleteGammaRecursion< Real, 2, true >
      • compute()

• Template Struct incompleteGammaRecursion< Real, twoS, false >
  • Struct Documentation
    • helpme::incompleteGammaRecursion< Real, twoS, false >
      • compute()

• Template Struct incompleteVirialGammaRecursion
  • Struct Documentation
    • helpme::incompleteVirialGammaRecursion
      • compute()

• Template Struct incompleteVirialGammaRecursion< Real, twoS, false >
  • Struct Documentation
    • helpme::incompleteVirialGammaRecursion< Real, twoS, false >
      • compute()

• Struct Matrix::sliceIterator
  • Nested Relationships
  • Struct Documentation
    • helpme::Matrix::sliceIterator
      • sliceIterator()
      • begin()
      • end()
      • cbegin()
      • cend()
      • operator!=()
      • operator*=()
      • operator/=()
      • operator-=()
      • operator+=()
      • operator++()
      • operator[]()
      • size()
      • assertSameSize()
      • assertContiguous()
      • operator-()
      • operator-=()
      • operator+=()
      • operator*()
      • begin_
      • end_
      • ptr_
      • stride_

• Template Struct MPITypes
  • Struct Documentation
    • helpme::MPITypes
      • MPITypes()
      • realType_
      • complexType_

• Template Struct MPIWrapper
  • Struct Documentation
    • helpme::MPIWrapper
      • assertNodePartitioningValid()
      • MPIWrapper()
      • MPIWrapper()
      • ~MPIWrapper()
      • barrier()
      • split()
      • allToAll()
      • allToAll()
      • reduce()
      • reduceScatterBlock()
      • allGather()
      • types_
      • mpiCommunicator_
      • numNodes_
      • myRank_
      • numNodesX_
      • numNodesY_
      • numNodesZ_
      • operator<<

• Template Struct normIntegerPowerComputer
  • Struct Documentation
    • helpme::normIntegerPowerComputer
      • compute()

• Template Struct normIntegerPowerComputer< Real, n, false, false >
  • Struct Documentation
    • helpme::normIntegerPowerComputer< Real, n, false, false >
      • compute()

• Template Struct normIntegerPowerComputer< Real, n, false, true >
  • Struct Documentation
    • helpme::normIntegerPowerComputer< Real, n, false, true >
      • compute()

• Template Struct normIntegerPowerComputer< Real, n, true, false >
  • Struct Documentation
    • helpme::normIntegerPowerComputer< Real, n, true, false >
      • compute()

• Template Struct raiseNormToIntegerPower
  • Struct Documentation
    • helpme::raiseNormToIntegerPower
      • compute()

• Template Struct raiseToIntegerPower
  • Struct Documentation
    • helpme::raiseToIntegerPower
      • pow()

• Template Struct raiseToIntegerPower< Real, 0 >
  • Struct Documentation
    • helpme::raiseToIntegerPower< Real, 0 >
      • pow()

• Template Struct SplineCacheEntry
  • Struct Documentation
    • helpme::SplineCacheEntry
      • SplineCacheEntry()
      • aSpline
      • bSpline
      • cSpline
      • absoluteAtomNumber

• Template Class BSpline
  • Class Documentation
    • helpme::BSpline
      • BSpline()
      • update()
      • BSpline()
      • invSplineModuli()
      • startingGridPoint()
      • operator[]()
      • splineData()
      • makeSplineInPlace()
      • differentiateSpline()
      • assertSplineIsSufficient()
      • order_
      • derivativeLevel_
      • splines_
      • startingGridPoint_

• Template Class FFTWAllocator
  • Nested Relationships
    • Nested Types
  • Class Documentation
    • helpme::FFTWAllocator
      • value_type
      • pointer
      • const_pointer
      • reference
      • const_reference
      • size_type
      • difference_type
      • address()
      • address()
      • FFTWAllocator()
      • FFTWAllocator()
      • FFTWAllocator()
      • ~FFTWAllocator()
      • operator=()
      • operator=()
      • max_size()
      • allocate()
      • construct()
      • destroy()
      • deallocate()
      • helpme::FFTWAllocator::rebind
        • other

• Template Class FFTWWrapper
  • Class Documentation
    • helpme::FFTWWrapper
      • FFTWWrapper()
      • FFTWWrapper()
      • FFTWWrapper()
      • FFTWWrapper()
      • operator=()
      • operator=()
      • ~FFTWWrapper()
      • transform()
      • transform()
      • transform()
      • transform()
      • forwardPlan_
      • inversePlan_
      • forwardInPlacePlan_
      • inverseInPlacePlan_
      • realToComplexPlan_
      • complexToRealPlan_
      • fftDimension_
      • transformFlags_

• Template Class gammaComputer
  • Class Documentation
    • helpme::gammaComputer
      • value

• Template Class incompleteGammaComputer
  • Class Documentation
    • helpme::incompleteGammaComputer
      • compute()

• Template Class incompleteGammaVirialComputer
  • Class Documentation
    • helpme::incompleteGammaVirialComputer
      • compute()

• Template Class Matrix
  • Nested Relationships
    • Nested Types
  • Class Documentation
    • helpme::Matrix
      • SortOrder
        • Ascending
        • Descending
      • operator()()
      • operator()()
      • operator()()
      • operator()()
      • operator[]()
      • operator[]()
      • begin()
      • end()
      • cbegin()
      • cend()
      • row()
      • col()
      • nRows()
      • nCols()
      • Matrix()
      • Matrix()
      • Matrix()
      • Matrix()
      • Matrix()
      • Matrix()
      • cast()
      • setConstant()
      • setZero()
      • isNearZero()
      • inverse()
      • assertSymmetric()
      • applyOperationToEachElement()
      • applyOperation()
      • assertSameSize()
      • assertSquare()
      • multiply()
      • operator*()
      • operator*()
      • incrementWith()
      • operator+=()
      • incrementWith()
      • operator+=()
      • almostEquals()
      • almostEquals()
      • dot()
      • writeToFile()
      • write()
      • transposeInPlace()
      • clone()
      • transpose()
      • diagonalize()
      • nRows_
      • nCols_
      • allocatedData_
      • data_
      • helpme::Matrix::sliceIterator
        • sliceIterator()
        • begin()
        • end()
        • cbegin()
        • cend()
        • operator!=()
        • operator*=()
        • operator/=()
        • operator-=()
        • operator+=()
        • operator++()
        • operator[]()
        • size()
        • assertSameSize()
        • assertContiguous()
        • operator-()
        • operator-=()
        • operator+=()
        • operator*()
        • begin_
        • end_
        • ptr_
        • stride_

• Template Class PMEInstance
  • Class Documentation
    • helpme::PMEInstance
      • spreadParameters()
      • filterAtomsAndBuildSplineCache()
      • cellVolume()
      • minimumImageDeltaR()
      • setLatticeVectors()
      • compressedForwardTransform()
      • forwardTransform()
      • inverseTransform()
      • compressedInverseTransform()
      • convolveE()
      • convolveE()
      • convolveEV()
      • convolveEV()
      • probeGrid()
      • computeESlf()
      • computeEDir()
      • computeEFDir()
      • computeEFVDir()
      • computeEAdj()
      • computeEFAdj()
      • computeEFVAdj()
      • computePAtAtomicSites()
      • computePAdj()
      • computePDPAdj()
      • computePVRec()
      • computePRec()
      • computeERec()
      • computeEFRec()
      • computeEFVRec()
      • computeEFVRecIsotropicInducedDipoles()
      • computeEAll()
      • computeEFAll()
      • computeEFVAll()
      • setup()
      • setupCompressed()
      • makeGridIterator()
      • updateAngMomIterator()
      • updateInfluenceFunction()
      • computePRecHelper()
      • spreadParametersImpl()
      • probeGridImpl()
      • probeGridImpl()
      • probeGridImpl()
      • assertInitialized()
      • makeBSplines()
      • checkMinimumImageCutoff()
      • sanityChecks()
      • setupCalculationMetadata()
      • gridDimensionA_
      • gridDimensionB_
      • gridDimensionC_
      • numKSumTermsA_
      • numKSumTermsB_
      • numKSumTermsC_
      • myNumKSumTermsA_
      • myNumKSumTermsB_
      • myNumKSumTermsC_
      • complexGridDimensionA_
      • myComplexGridDimensionA_
      • splineOrder_
      • nThreads_
      • requestedNumberOfThreads_
      • rPower_
      • scaleFactor_
      • kappa_
      • boxVecs_
      • recVecs_
      • scaledRecVecs_
      • numAtomsPerThread_
      • angMomIterator_
      • gridIteratorA_
      • gridIteratorB_
      • gridIteratorC_
      • threadedGridIteratorC_
      • splineModA_
      • splineModB_
      • splineModC_
      • cachedInfluenceFunction_
      • convolveEVFxn_
      • convolveEVCompressedFxn_
      • cacheInfluenceFunctionFxn_
      • slfEFxn_
      • dirEFxn_
      • adjEFxn_
      • dirEFFxn_
      • adjEFFxn_
      • numNodesA_
      • numNodesB_
      • numNodesC_
      • myNodeRankA_
      • myNodeRankB_
      • myNodeRankC_
      • myFirstGridPointA_
      • myFirstGridPointB_
      • myFirstGridPointC_
      • firstKSumTermA_
      • firstKSumTermB_
      • firstKSumTermC_
      • myGridDimensionA_
      • myGridDimensionB_
      • myGridDimensionC_
      • subsetOfCAlongA_
      • subsetOfCAlongB_
      • subsetOfBAlongC_
      • cacheLineSizeInReals_
      • cellA_
      • cellB_
      • cellC_
      • cellAlpha_
      • cellBeta_
      • cellGamma_
      • unitCellHasChanged_
      • kappaHasChanged_
      • gridDimensionHasChanged_
      • reciprocalSumDimensionHasChanged_
      • algorithmHasChanged_
      • splineOrderHasChanged_
      • scaleFactorHasChanged_
      • rPowerHasChanged_
      • numNodesHasChanged_
      • algorithmType_
      • latticeType_
      • workSpace1_
      • workSpace2_
      • fftHelperA_
      • fftHelperB_
      • fftHelperC_
      • splineCache_
      • fractionalPhis_
      • splinesPerThread_
      • compressionCoefficientsA_
      • compressionCoefficientsB_
      • compressionCoefficientsC_
      • mValsA_
      • mValsB_
      • mValsC_
      • gridAtomList_
      • convolveEVImpl()
      • cacheInfluenceFunctionImpl()
      • dirEImpl()
      • dirEFImpl()
      • adjEImpl()
      • adjEFImpl()
      • slfEImpl()

• Class splineCacheEntry
  • Class Documentation
    • splineCacheEntry

Enums

• Enum AlgorithmType
  • Enum Documentation
    • AlgorithmType
      • Undefined
      • PME
      • CompressedPME

• Enum LatticeType
  • Enum Documentation
    • LatticeType
      • Undefined
      • XAligned
      • ShapeMatrix

• Enum NodeOrder
  • Enum Documentation
    • NodeOrder
      • Undefined
      • ZYX

• Enum PolarizationType
  • Enum Documentation
    • PolarizationType
      • Mutual
      • Direct

Functions

• Template Function helpme::allDivisors
  • Function Documentation
    • allDivisors()

• Function helpme::cartAddress
  • Function Documentation
    • cartAddress()

• Function helpme::cartesianAddress
  • Function Documentation
    • cartesianAddress()

• Template Function helpme::cartesianTransform
  • Function Documentation
    • cartesianTransform()

• Template Function helpme::compute_fletcher_checksum16
  • Function Documentation
    • compute_fletcher_checksum16()

• Template Function helpme::compute_fletcher_checksum32
  • Function Documentation
    • compute_fletcher_checksum32()

• Template Function helpme::compute_fletcher_checksum64
  • Function Documentation
    • compute_fletcher_checksum64()

• Template Function helpme::contractABxCWithDxC
  • Function Documentation

• Template Function helpme::findGridSize
  • Function Documentation
    • findGridSize()

• Template Function helpme::formatNumber
  • Function Documentation
    • formatNumber()

• Template Function helpme::JacobiCyclicDiagonalization
  • Function Documentation
    • JacobiCyclicDiagonalization()

• Template Function helpme::makeCartesianRotationMatrix
  • Function Documentation
    • makeCartesianRotationMatrix()

• Template Function helpme::matrixVectorProduct
  • Function Documentation
    • matrixVectorProduct()

• Function helpme::nCartesian
  • Function Documentation
    • nCartesian()

• Template Function helpme::nonTemplateGammaComputer
  • Function Documentation
    • nonTemplateGammaComputer()

• Template Function helpme::operator!=
  • Function Documentation
    • operator!=()

• Template Function helpme::operator<<(std::ostream&, Matrix<Real> const&)
  • Function Documentation
    • operator<<()

• Template Function helpme::operator<<(std::ostream&, const std::unique_ptr<MPIWrapper<Real>>&)
  • Function Documentation
    • operator<<()

• Template Function helpme::operator==
  • Function Documentation
    • operator==()

• Template Function helpme::permuteABCtoACB
  • Function Documentation

• Template Function helpme::permuteABCtoCBA
  • Function Documentation

• Template Function helpme::screened_erf
  • Function Documentation
    • screened_erf()

• Template Function helpme::screened_erfc
  • Function Documentation
    • screened_erfc()

• Template Function helpme::stringify
  • Function Documentation
    • stringify()

• Template Function helpme::transposeMemoryInPlace
  • Function Documentation
    • transposeMemoryInPlace()

Defines

• Define ENABLE_KERNEL_WITH_INVERSE_R_EXPONENT_OF
  • Define Documentation
    • ENABLE_KERNEL_WITH_INVERSE_R_EXPONENT_OF

• Define HELPME_ERF_VAL
  • Define Documentation
    • HELPME_ERF_VAL

• Define HELPME_PI
  • Define Documentation
    • HELPME_PI

• Define HELPME_SQRTPI
  • Define Documentation
    • HELPME_SQRTPI

• Define HELPME_SQRTTWO
  • Define Documentation
    • HELPME_SQRTTWO

• Define PRINT
  • Define Documentation
    • PRINT

Typedefs

• Typedef helpme::vector
  • Typedef Documentation
    • vector

• Typedef PMEInstanceD
  • Typedef Documentation
    • PMEInstanceD

• Typedef PMEInstanceF
  • Typedef Documentation
    • PMEInstanceF