Section 3

• sc_GrpFunctionReduce
• sc_GrpMaxReduce
• sc_GrpMinReduce
• sc_GrpProductReduce
• sc_GrpReduce
• sc_GrpSumReduce
• sc_GRTCints · GRTCints is a specialization of Int2eCints that computes two-electron integrals specific to linear R12 methods.
• sc_GSGeneralEffH
• sc_GSHighSpinEffH
• sc_GuessMolecularHessian · GuessMolecularHessian is an implementation of MolecularHessian that estimates the hessian based on the internal coordinates.
• sc_HCoreWfn
• sc_HessianUpdate · The HessianUpdate abstract class is used to specify a hessian update scheme.
• sc_HSOSHF · HSOSHF is a Hartree-Fock specialization of HSOSSCF.
• sc_HSOSKS · This provides a Kohn-Sham implementation for restricted-orbital high-spin open-shell systems.
• sc_HSOSSCF · The HSOSSCF class is a base for classes implementing a self-consistent procedure for high-spin open-shell molecules.
• sc_HSOSV1Erep1Qtr
• sc_HypercubeGMI
• sc_HypercubeTopology
• sc_Identifier · Identifier's are used to distinguish and order objects.
• sc_Identity · Identity gives objects a unique identity and ordering relationship relative to all other objects.
• sc_IdentityTransform · The IdentityTransform is a special case of NonlinearTransform were no transformation takes place.
• sc_ImplicitSurfacePolygonizer
• sc_InputError · This is thrown when invalid input is provided.
• sc_Int1eCCA · Int1eCCA adapts CCA integrals components for use within SC.
• sc_Int1eCints · Int1eCints is used by OneBodyIntCints and OneBodyDerivIntCints to implement IntegralCints.
• sc_Int1eV3 · Int1eV3 is a class wrapper for the one body part of the C language IntV3 library.
• sc_Int2eCCA · Int2eCCA adapts CCA integrals components for use within SC.
• sc_Int2eCints · Int2eCints is an interface to various specializations of two-electron integral evaluators implemented in Cints.
• sc_Int2eV3 · Int2eV3 is a class wrapper for the two body part of the C language IntV3 library.
• sc_Int2eV3_store_list
• sc_IntCoor · The IntCoor abstract class describes an internal coordinate of a molecule.
• sc_IntCoorGen · IntCoorGen generates a set of simple internal coordinates for a molecule.
• sc_Integral · The Integral abstract class acts as a factory to provide objects that compute one and two electron integrals.
• sc_IntegralCCA · IntegralCCA provides an SC client for CCA IntegralEvaluator components.
• sc_IntegralCints · IntegralCints computes integrals between Gaussian basis functions.
• sc_IntegralKey
• sc_IntegralLink
• sc_IntegralStorer
• sc_IntegralV3 · IntegralV3 computes integrals between Gaussian basis functions.
• sc_IntegrationWeight · An abstract base class for computing grid weights.
• sc_intlist_struct
• sc_intMessageGrp · Uses integer message types to send and receive messages.
• sc_IntMolecularCoor · The IntMolecularCoor abstract class describes a molecule's coordinates in terms of internal coordinates.
• sc_IntV3Arraydouble2
• sc_IntV3Arraydouble3
• sc_IntV3Arraydoublep2
• sc_IntV3Arraydoublep3
• sc_IntV3Arraydoublep4
• sc_IntV3Arrayint3
• sc_IntV3Arrayint4
• sc_ip_cwk_stack_struct
• sc_ip_keyword_tree_list_struct
• sc_ip_keyword_tree_struct
• sc_ip_string_list_struct
• sc_IPV2
• sc_IrreducibleRepresentation · The IrreducibleRepresentation class provides information associated with a particular irreducible representation of a point group.
• sc_IsosurfaceGen
• sc_ISphericalTransform · This describes a solid harmonic to Cartesian transform.
• sc_ISphericalTransformCCA
• sc_ISphericalTransformCints
• sc_ISphericalTransformV3
• sc_KeyVal · The KeyVal class is designed to simplify the process of allowing a user to specify keyword/value associations to a C++ program.
• sc_KeyValValue
• sc_KeyValValueboolean
• sc_KeyValValuechar
• sc_KeyValValuedouble
• sc_KeyValValuefloat
• sc_KeyValValueint
• sc_KeyValValuepchar
• sc_KeyValValueRefDescribedClass
• sc_KeyValValuesize
• sc_KeyValValueString
• sc_KeyValValuestring
• sc_LebedevLaikovIntegrator · An implementation of a Lebedev angular integrator.
• sc_LevelShift
• sc_LibintStaticInterface
• sc_Libr12StaticInterface
• sc_LimitExceeded · This is thrown when a limit is exceeded.
• sc_LineOpt · The LineOpt abstract class is used to perform one dimensional optimizations.
• sc_LinIPSimpleCo · The LinIPSimpleCo class describes an in-plane component of a linear bend internal coordinate of a molecule.
• sc_LinOPSimpleCo · The LinOPSimpleCo class describes an out-of-plane component of a linear bend internal coordinate of a molecule.
• sc_list_files · List files
• sc_LocalCLHFContribution
• sc_LocalCLHFEnergyContribution
• sc_LocalCLHFGradContribution
• sc_LocalCLKSContribution
• sc_LocalCLKSEnergyContribution
• sc_LocalDiagSCMatrix
• sc_LocalGBuild
• sc_LocalHSOSKSContribution
• sc_LocalHSOSKSEnergyContribution
• sc_LocalLBGBuild
• sc_LocalOSSContribution
• sc_LocalOSSEnergyContribution
• sc_LocalOSSGradContribution
• sc_LocalSCMatrix
• sc_LocalSCMatrixKit · The LocalSCMatrixKit produces matrices that work in a single processor environment.
• sc_LocalSCVector
• sc_LocalSymmSCMatrix
• sc_LocalTBGrad
• sc_LocalTCContribution
• sc_LocalTCEnergyContribution
• sc_LocalTCGradContribution
• sc_LocalUHFContribution
• sc_LocalUHFEnergyContribution
• sc_LocalUHFGradContribution
• sc_LocalUKSContribution
• sc_LocalUKSEnergyContribution
• sc_lock · Lock a card for exclusive use
• sc_LSDACFunctional · An abstract base class for local correlation functionals.
• sc_LYPCFunctional · Implements the Lee, Yang, and Parr functional.
• sc_MachineTopology
• sc_make_cache_dir · Create the OpenSC cache directory
• sc_mat3
• sc_mat4
• sc_Material
• sc_MaxIterExceeded · This is thrown when an iterative algorithm attempts to use more iterations than allowed.
• sc_MBPT2 · The MBPT2 class implements several second-order perturbation theory methods.
• sc_MBPT2_R12 · The MBPT2_R12 class implements several linear R12 second-order perturbation theory methods.
• sc_MCSearch · This performs line searches with cubic steps.
• sc_MemAllocFailed · This is thrown when a memory allocation fails.
• sc_MemoryDataRequest
• sc_MemoryDataRequestQueue
• sc_MemoryGrp · The MemoryGrp abstract class provides a way of accessing distributed memory in a parallel machine.
• sc_MemoryGrpBuf · The MemoryGrpBuf class provides access to pieces of the global shared memory that have been obtained with MemoryGrp.
• sc_MemoryIter
• sc_message_struct
• sc_MessageGrp · The MessageGrp abstract class provides a mechanism for moving data and objects between nodes in a parallel machine.
• sc_MOIndexSpace · Class MOIndexSpace describes a range of molecular orbitals or similar objects that are linear combinations of basis functions (e.g.
• sc_MOIntsTransformFactory · MOIntsTransformFactory is a factory that produces MOIntsTransform objects.
• sc_MOLagrangian
• sc_MolecularCoor · The MolecularCoor abstract class describes the coordinate system used to describe a molecule.
• sc_MolecularEnergy · The MolecularEnergy abstract class inherits from the Function class.
• sc_MolecularFormula · The MolecularFormula class is used to calculate the molecular formula of a Molecule.
• sc_MolecularFrequencies · The MolecularFrequencies class is used to compute the molecular frequencies and thermodynamic information.
• sc_MolecularHessian · MolecularHessian is an abstract class that computes a molecule's second derivatives of the energy with respect to changes in the nuclear coordinates.
• sc_Molecule · The Molecule class contains information about molecules.
• sc_MoleculeColorizer
• sc_MolEnergyConvergence
• sc_MolFreqAnimate
• sc_MOPairIter · MOPairIter gives the ordering of orbital pairs.
• sc_MOPairIterFactory · This class produces MOPairIter objects.
• sc_MP2BasisExtrap
• sc_MP2R12Energy · Class MP2R12Energy is the object that computes and maintains MP2-R12 energies.
• sc_MPIMessageGrp · The MPIMessageGrp class is an concrete implementation of MessageGrp that uses the MPI 1 library.
• sc_mPW91XFunctional · Implements a modified 1991 Perdew-Wang exchange functional.
• sc_msgbuf_struct
• sc_MsgMemoryGrp · A MsgMemoryGrp that initializes its data using a messagegrp.
• sc_MsgStateBufRecv · The MsgStateBufRecv is an abstract base class that buffers objects sent through a MessageGrp.
• sc_MsgStateRecv · The MsgStateRecv is an abstract base class that receives objects from nodes in a MessageGrp.
• sc_MsgStateSend · The MsgStateSend is an abstract base class that sends objects to nodes in a MessageGrp.
• sc_MTMPIMemoryGrp · This MemoryGrp class requires a MT-safe MPI implementation.
• sc_NCAccResult · This associates a result non-class datum with an accuracy.
• sc_NCResult · This is similar to Result, but can be used with non-class types.
• sc_NElFunctional · The NElFunctional computes the number of electrons.
• sc_NewP86CFunctional
• sc_NewtonOpt
• sc_NonlinearTransform · The NonlinearTransform class transforms between two nonlinear coordinate systems.
• sc_NonreentrantUncappedTorusHoleShape
• sc_OneBody3IntOp
• sc_OneBodyDerivInt · OneBodyDerivInt is an abstract base class for objects that compute one body derivative integrals.
• sc_OneBodyDerivIntCCA · This implements one body derivative integrals.
• sc_OneBodyDerivIntV3 · This implements one body derivative integrals in the IntV3 library.
• sc_OneBodyInt · OneBodyInt is an abstract base class for objects that compute integrals between two basis functions.
• sc_OneBodyIntCCA · This implements one body integrals through the CCA interface.
• sc_OneBodyIntCints · This implements most one body integrals in the Cints library.
• sc_OneBodyIntIter
• sc_OneBodyIntOp
• sc_OneBodyIntV3 · This implements most one body integrals in the IntV3 library.
• sc_OneBodyOneCenterDerivInt · OneBodyOneCenterDerivInt is an abstract base class for objects that compute one body derivative integrals on a single center.
• sc_OneBodyOneCenterInt · OneBodyOneCenterInt is an abstract base class for objects that compute integrals between two basis functions.
• sc_OneBodyOneCenterWrapper
• sc_OneBodySOInt
• sc_OneBodyWavefunction · A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem.
• sc_OOGLRender
• sc_Optimize · The Optimize class is an abstract base class for classes that find the extreme points of Function's.
• sc_Orbital
• sc_OSSHF
• sc_OSSSCF
• sc_OutSimpleCo
• sc_OverlapOrthog · This class computes the orthogonalizing transform for a basis set.
• sc_P86CFunctional · Implements the Perdew 1986 (P86) correlation functional.
• sc_ParallelRegionTimer
• sc_Parameter
• sc_ParentClass · Gives one parent class of a class.
• sc_ParentClasses · Gives a list of parent classes of a class.
• sc_ParsedKeyVal · Converts textual information into keyword/value assocations.
• sc_PBECFunctional · Implements the Perdew-Burke-Ernzerhof (PBE) correlation functional.
• sc_PBEXFunctional · Implements the Perdew-Burke-Ernzerhof (PBE) exchange functional.
• sc_PetiteList
• sc_pkcs15_compute_signature · compute digitial signature
• sc_PointChargeData
• sc_PointChargeIntV3
• sc_PointGroup · The PointGroup class is really a place holder for a CharacterTable.
• sc_PointInputData · Contains data needed at each point by a DenFunctional.
• sc_PointInputData_SpinData
• sc_PointOutputData · Contains data generated at each point by a DenFunctional.
• sc_Pool
• sc_PoolData
• sc_PowellUpdate · The PowellUpdate class is used to specify a Powell hessian update.
• sc_PrefixKeyVal · PrefixKeyVal is a KeyVal that searches a different KeyVal using modified keys.
• sc_prim_pair_t
• sc_PrimPairsCints · PrimPairsCints contains primitive pair data.
• sc_ProcFileGrp · The ProcFileGrp concrete class provides an implementation of FileGrp for a single processor.
• sc_ProcMemoryGrp · The ProcMemoryGrp concrete class provides an implementation of MemoryGrp for a single processor.
• sc_ProcMessageGrp · ProcMessageGrp provides a concrete specialization of MessageGrp that supports only one node.
• sc_ProcThreadGrp · The ProcThreadGrp class privides a concrete thread group appropriate for an environment where there is only one thread.
• sc_ProgrammingError · This is thrown when a situations arises that should be impossible.
• sc_PsiCCSD · PsiCCSD is a concrete implementation of Psi CCSD wave function.
• sc_PsiCCSD_T · PsiCCSD_T is a concrete implementation of Psi CCSD(T) wave function.
• sc_PsiCLHF · PsiCLHF is a concrete implementation of Psi RHF wave function.
• sc_PsiEffH
• sc_PsiExEnv · PsiExEnv specifies a Psi calculation.
• sc_PsiFile11 · PsiFile11 is a Psi gradient file.
• sc_PsiHSOSHF · PsiHSOSHF is a concrete implementation of Psi ROHF wave function.
• sc_PsiInput · PsiInput is a Psi input file.
• sc_PsiSCF · PsiSCF is an abstract base for all Psi SCF wave functions.
• sc_PsiUHF · PsiUHF is a concrete implementation of Psi UHF wave function.
• sc_PsiWavefunction · PsiWavefunction is an abstract base for all Psi wave functions.
• sc_PthreadThreadGrp · The PthreadThreadGrp class privides a concrete thread group appropriate for an environment where pthreads is available.
• sc_PumaThreadGrp · The PumaThreadGrp class privides a concrete thread group appropriate for the intel teraflops machine.
• sc_put_data · Store a primitive data object on a card
• sc_PW86XFunctional · Implements the Perdew-Wang 1986 (PW86) Exchange functional.
• sc_PW91CFunctional · The Perdew-Wang 1991 correlation functional computes energies and densities using the designated local correlation functional.
• sc_PW91XFunctional · The Perdew-Wang 1991 exchange functional computes energies and densities using the designated local correlation functional.
• sc_PW92LCFunctional · Implements the PW92 local (LSDA) correlation term.
• sc_PZ81LCFunctional · Implements the PZ81 local (LSDA) correlation functional.
• sc_QNewtonOpt · The QNewtonOpt implements a quasi-Newton optimization scheme.
• sc_R12Amplitudes · R12Amplitudes gives the amplitudes of some linear-R12-ansatz-related terms in wave function.
• sc_R12IntEval · R12IntEval is the top-level class which computes intermediates occuring in linear R12 theories.
• sc_R12IntEval_abs_A · Class R12IntEval_abs_A evaluates R12 intermediates for the auxiliary-basis part of the two-basis MP2-R12 theory in standard approximations A and A'.
• sc_R12IntEval_sbs_A · Class R12IntEval_sbs_A evaluates R12 intermediates for one-basis or the small-basis part of the two-basis MP2-R12 theory in standard approximations A and A'.
• sc_R12IntEvalInfo · Class R12IntEvalInfo contains information necessary for R12 intermediate evaluators.
• sc_R12IntsAcc · R12IntsAcc accumulates transformed (MO) integrals stored as (ijxy) where i, j, x, and, y lie in spaces I, J, X, and Y, respectively.
• sc_R12IntsAcc_MemoryGrp
• sc_R12IntsAcc_MPIIOFile
• sc_R12IntsAcc_MPIIOFile_Ind
• sc_R12IntsAcc_MPIIOFile_PairBlkInfo
• sc_R12IntsAcc_Node0File
• sc_RadialAngularIntegrator · An implementation of an integrator using any combination of a RadialIntegrator and an AngularIntegrator.
• sc_RadialIntegrator · An abstract base class for radial integrators.
• sc_RangeLock
• sc_RangeLockItem
• sc_RDMAMemoryGrp · The RDMAMemoryGrp abstract class specializes the MsgMemoryGrp class.
• sc_read_binary · Read a file
• sc_read_record · Read a record from a file
• sc_ReadMolecularHessian · ReadMolecularHessian is an implementation of MolecularHessian that reads the hessian from a file.
• sc_RedundantCartesianIter · RedundantCartesianIter objects loop through all possible combinations of a given number of axes.
• sc_RedundantCartesianIterCCA
• sc_RedundantCartesianIterCints
• sc_RedundantCartesianIterV3
• sc_RedundantCartesianSubIter · Like RedundantCartesianIter, except a, b, and c are fixed to a given value.
• sc_RedundantCartesianSubIterCCA
• sc_RedundantCartesianSubIterCints
• sc_RedundantCartesianSubIterV3
• sc_RedundMolecularCoor · The RedundMolecularCoor class provides a redundant set of simple internal coordinates.
• sc_ReentrantUncappedTorusHoleShape
• sc_Ref · A template class that maintains references counts.
• sc_RefBase · Provides a few utility routines common to all Ref template instantiations.
• sc_RefCount · The base class for all reference counted objects.
• sc_RefDiagSCMatrix · The RefDiagSCMatrix class is a smart pointer to an DiagSCMatrix specialization.
• sc_RefSCDimension · The RefSCDimension class is a smart pointer to an SCDimension specialization.
• sc_RefSCMatrix · The RefSCMatrix class is a smart pointer to an SCMatrix specialization.
• sc_RefSCVector · The RefSCVector class is a smart pointer to an SCVector specialization.
• sc_RefSymmSCMatrix · The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization.
• sc_RegionTimer · The RegionTimer class is used to record the time spent in a section of code.
• sc_release_context · Release an OpenSC context
• sc_Render
• sc_RenderedBallMolecule
• sc_RenderedMolecularSurface
• sc_RenderedMolecule
• sc_RenderedObject
• sc_RenderedObjectSet
• sc_RenderedPolygons
• sc_RenderedPolylines
• sc_RenderedSphere
• sc_RenderedStickMolecule
• sc_ReplDiagSCMatrix
• sc_ReplSCMatrix
• sc_ReplSCMatrixKit · The ReplSCMatrixKit produces matrices that work in a many processor environment.
• sc_ReplSCMatrixListSubblockIter
• sc_ReplSCVector
• sc_ReplSymmSCMatrix
• sc_Result · Result are members of Compute specializations that keep track of whether or not a particular result should be computed or if it has already been computed.
• sc_ResultInfo · This is a base class for all of Compute's result types.
• sc_SavableState · Base class for objects that can save/restore state.
• sc_SavableStateProxy · Create a proxy for a SavableState object.
• sc_ScaledTorsSimpleCo · The ScaledTorsSimpleCo class describes an scaled torsion internal coordinate of a molecule.
• sc_SCBlockInfo · SCBlockInfo contains blocking information for the SCDimension class.
• sc_SCDestructiveElementProduct
• sc_SCDimension · The SCDimension class is used to determine the size and blocking of matrices.
• sc_SCElementAccumulateDiagSCMatrix
• sc_SCElementAccumulateSCMatrix
• sc_SCElementAccumulateSCVector
• sc_SCElementAccumulateSymmSCMatrix
• sc_SCElementAssign
• sc_SCElementDot
• sc_SCElementInvert
• sc_SCElementKNorm · Computed k-norm of matrix.
• sc_SCElementMaxAbs
• sc_SCElementMinAbs
• sc_SCElementOp · Objects of class SCElementOp are used to perform operations on the elements of matrices.
• sc_SCElementOp2 · The SCElementOp2 class is very similar to the SCElementOp class except that pairs of blocks are treated simultaneously.
• sc_SCElementOp3 · The SCElementOp3 class is very similar to the SCElementOp class except that a triplet of blocks is treated simultaneously.
• sc_SCElementRandomize
• sc_SCElementScalarProduct
• sc_SCElementScale
• sc_SCElementScaleDiagonal
• sc_SCElementShiftDiagonal
• sc_SCElementSquareRoot
• sc_SCElementSumAbs
• sc_SCException · This is a std::exception specialization that records information about where an exception took place.
• sc_SCExtrapData · SCExtrapData hold the data to be extrapolated needed by SelfConsistentExtrapolation.
• sc_SCExtrapError · SCExtrapError holds the error data needed by SelfConsistentExtrapolation.
• sc_SCF · The SCF class is the base for all classes that use a self-consistent field procedure to solve an effective one body problem.
• sc_SCFEnergy
• sc_SCFormIO · This utility class is used to print only on node 0 and to provide attractive indentation of output.
• sc_SCMatrix · The SCMatrix class is the abstract base class for general double valued n by m matrices.
• sc_SCMatrix3
• sc_SCMatrixBlock · SCMatrixBlock is the base clase for all types of blocks that comprise matrices and vectors.
• sc_SCMatrixBlockIter · The SCMatrixBlockIter class is used to described iterates that loop through the elements in a block.
• sc_SCMatrixBlockList
• sc_SCMatrixBlockListIter
• sc_SCMatrixBlockListLink
• sc_SCMatrixCompositeSubblockIter
• sc_SCMatrixDiagBlock · The SCMatrixDiagBlock describes a diagonal piece of a matrix.
• sc_SCMatrixDiagBlockIter
• sc_SCMatrixDiagSubBlock · The SCMatrixDiagSubBlock describes a diagonal subblock of a matrix.
• sc_SCMatrixDiagSubBlockIter
• sc_SCMatrixdouble
• sc_SCMatrixJointSubblockIter
• sc_SCMatrixKit · The SCMatrixKit abstract class acts as a factory for producing matrices.
• sc_SCMatrixListSubblockIter
• sc_SCMatrixLTriBlock · The SCMatrixLTriBlock describes a triangular piece of a matrix.
• sc_SCMatrixLTriBlockIter
• sc_SCMatrixLTriSubBlock · The SCMatrixLTriSubBlock describes a triangular subblock of a matrix.
• sc_SCMatrixLTriSubBlockIter
• sc_SCMatrixNullSubblockIter
• sc_SCMatrixRectBlock · The SCMatrixRectBlock describes a rectangular piece of a matrix.
• sc_SCMatrixRectBlockIter
• sc_SCMatrixRectSubBlock · The SCMatrixRectSubBlock describes a rectangular piece of a matrix.
• sc_SCMatrixRectSubBlockIter
• sc_SCMatrixSimpleSubblockIter
• sc_SCMatrixSubblockIter · Objects of class SCMatrixSubblockIter are used to iterate through the blocks of a matrix.
• sc_scprintf · This class allows printf like output to put sent to an ostream.
• sc_SCVector · The SCVector class is the abstract base class for double valued vectors.
• sc_SCVector3
• sc_SCVectordouble
• sc_SCVectorSimpleBlock · The SCVectorSimpleBlock describes a piece of a vector.
• sc_SCVectorSimpleBlockIter
• sc_SCVectorSimpleSubBlock · The SCVectorSimpleSubBlock describes a subblock of a vector.
• sc_SCVectorSimpleSubBlockIter
• sc_select_file · Select a file on a smart card
• sc_SelfConsistentExtrapolation · The SelfConsistentExtrapolation abstract class is used to iteratively solve equations requiring a self consistent solution, such as,.
• sc_set_card_driver · Force the use of a specified smart card driver
• sc_SetIntCoor · The SetIntCoor class describes a set of internal coordinates.
• sc_Shape · A Shape is a Volume represents an 3D solid.
• sc_ShellExtent
• sc_ShellPairCints · ShellPairCints provides all primitive pair data for a given shell pair.
• sc_ShellPairIter
• sc_ShellPairsCints · ShellPairsCints contains primitive pair data for all shell pairs.
• sc_ShellQuartetIter
• sc_ShellRotation · Compute the transformation matrices that maps a set of Cartesian functions to another set of Cartesian functions in a rotated coordinate system.
• sc_ShmMemoryGrp · The ShmMemoryGrp concrete class provides an implementation of MsgMemoryGrp.
• sc_ShmMessageGrp · The ShmMessageGrp class is an implementation of MessageGrp that allows multiple process to be started that communicate with shared memory.
• sc_SimpleCo · The SimpleCo abstract class describes a simple internal coordinate of a molecule.
• sc_SlaterXFunctional · Implements the Slater exchange functional.
• sc_SO
• sc_SO_block
• sc_SOBasis · A SOBasis object describes the transformation from an atomic orbital basis to a symmetry orbital basis.
• sc_SOTransform · SOTransform maintains a list of AO shells that are be used to compute the SO.
• sc_SOTransformFunction · SOTransformShell describes how an AO function contributes to an SO function in a particular SO shell.
• sc_SOTransformShell · SOTransformShell maintains a list of AO functions contribute to an SO function in a particular SO shell.
• sc_SpatialMOPairIter · SpatialMOPairIter gives the ordering of pairs of spatial orbitals.
• sc_SpatialMOPairIter_eq · SpatialMOPairIter_eq gives the ordering of same-spin and different-spin orbital pairs if both orbitals of the pairs are from the same space.
• sc_SpatialMOPairIter_neq · SpatialMOPairIter_neq gives the ordering of pairs of spatial orbitals from different spaces.
• sc_SphereShape
• sc_SphericalTransform · This is a base class for a container for a sparse Cartesian to solid harmonic basis function transformation.
• sc_SphericalTransformCCA
• sc_SphericalTransformCints
• sc_SphericalTransformComponent · This is a base class for a container for a component of a sparse Cartesian to solid harmonic basis function transformation.
• sc_SphericalTransformComponentCCA
• sc_SphericalTransformComponentCints
• sc_SphericalTransformComponentV3
• sc_SphericalTransformIter · This iterates through the components of a SphericalTransform.
• sc_SphericalTransformV3
• sc_SSAccResult · This associates a result datum with an accuracy.
• sc_Stack
• sc_StateClassData
• sc_StateIn · Restores objects that derive from SavableState.
• sc_StateInBin · Read objects written with StateOutBin.
• sc_StateInData
• sc_StateInFile · Reads state information from a file.
• sc_StateInText · Reads state information written with StateOutText.
• sc_StateOut · Serializes objects that derive from SavableState.
• sc_StateOutBin · Save state to a binary file.
• sc_StateOutData
• sc_StateOutFile · Writes state information to files.
• sc_StateOutText · Writes out state information in an almost human readable format.
• sc_StateRecv · StateRecv is a concrete specialization of MsgStateRecv that does the receive part of point to point communication in a MessageGrp.
• sc_StateSend · StateSend is a concrete specialization of MsgStateSend that does the send part of point to point communication in a MessageGrp.
• sc_StdDenFunctional · The StdDenFunctional class is used to construct the standard density functionals.
• sc_SteepestDescentOpt
• sc_strerror · Return string describing error code
• sc_StreSimpleCo · The StreSimpleCo class describes an stretch internal coordinate of a molecule.
• sc_StringKeyVal · StringKeyVal is a base class for KeyVal implementations that store all values in a string format.
• sc_SumAccumH
• sc_SumDenFunctional · The SumDenFunctional computes energies and densities using the a sum of energy density functions method.
• sc_SumIntCoor · SumIntCoor is used to construct linear combinations of internal coordinates.
• sc_SumMolecularEnergy
• sc_SymmetryOperation · The SymmetryOperation class provides a 3 by 3 matrix representation of a symmetry operation, such as a rotation or reflection.
• sc_SymmMolecularCoor · The SymmMolecularCoor class derives from IntMolecularCoor.
• sc_SymmOneBodyIntIter
• sc_SymmSCMatrix · The SymmSCMatrix class is the abstract base class for symmetric double valued matrices.
• sc_SymmSCMatrix2SCExtrapData
• sc_SymmSCMatrix4SCExtrapData
• sc_SymmSCMatrixdouble
• sc_SymmSCMatrixNSCExtrapData
• sc_SymmSCMatrixSCExtrapData
• sc_SymmSCMatrixSCExtrapError
• sc_SymmTwoBodyIntIter
• sc_SymRep · The SymRep class provides an n dimensional matrix representation of a symmetry operation, such as a rotation or reflection.
• sc_SyscallFailed · This is thrown when an system call fails with an errno.
• sc_SystemException · This is thrown when a system problem occurs.
• sc_TaylorMolecularEnergy
• sc_TBGrad
• sc_TCHF
• sc_TCSCF
• sc_TestEffH
• sc_Thread · The Thread abstract class defines an interface which must be implemented by classes wishing to be run as threads.
• sc_ThreadGrp · The ThreadGrp abstract class provides a means to manage separate threads of control.
• sc_ThreadLock · The ThreadLock abstract class provides mutex locks to be used in conjunction with ThreadGrp's.
• sc_ThreadLockHolder · Acquire a lock on creation and release it on destruction.
• sc_TimedRegion
• sc_Timer · The Timer class uses RegionTimer to time intervals in an exception safe manner.
• sc_ToleranceExceeded · This is thrown when when some tolerance is exceeded.
• sc_TorsSimpleCo · The TorsSimpleCo class describes an torsion internal coordinate of a molecule.
• sc_Transform
• sc_TranslateData · Generic data translation.
• sc_TranslateDataByteSwap · Data translation to an external representation with bytes swapped.
• sc_TranslateDataIn · Convert data from other formats.
• sc_TranslateDataOut · Convert data to other formats.
• sc_transmit_apdu · Transmit an APDU structure
• sc_Triangle
• sc_TriangleIntegrator
• sc_TriangulatedImplicitSurface
• sc_TriangulatedSurface
• sc_TriangulatedSurfaceIntegrator
• sc_TriInterpCoef
• sc_TriInterpCoefKey
• sc_TwoBodyDerivInt · This is an abstract base type for classes that compute integrals involving two electrons.
• sc_TwoBodyDerivIntCCA · This implements two body derivative integrals through the CCA interface.
• sc_TwoBodyDerivIntCints · This implements electron repulsion derivative integrals in the IntV3 library.
• sc_TwoBodyDerivIntV3 · This implements electron repulsion derivative integrals in the IntV3 library.
• sc_TwoBodyGrid · Class TwoBodyGrid describes a set of coordinates of 2 particles.
• sc_TwoBodyInt · This is an abstract base type for classes that compute integrals involving two electrons.
• sc_TwoBodyIntCCA · This implements two body integrals through the CCA interface.
• sc_TwoBodyIntCints · This implements electron repulsion integrals in the IntCints library.
• sc_TwoBodyIntIter
• sc_TwoBodyIntV3 · This implements electron repulsion integrals in the IntV3 library.
• sc_TwoBodyMOIntsTransform · TwoBodyMOIntsTransform computes two-body integrals in MO basis using parallel integrals-direct AO->MO transformation.
• sc_TwoBodyMOIntsTransform_123Inds
• sc_TwoBodyMOIntsTransform_12Inds
• sc_TwoBodyMOIntsTransform_13Inds
• sc_TwoBodyMOIntsTransform_ijxy · TwoBodyMOIntsTransform_ijxy computes (ij|xy) integrals using parallel integrals-direct AO->MO transformation.
• sc_TwoBodyMOIntsTransform_ikjy · TwoBodyMOIntsTransform_ikjy computes (ik|jy) integrals using parallel integrals-direct AO->MO transformation.
• sc_TwoBodyMOIntsTransform_ixjy · TwoBodyMOIntsTransform_ixjy computes (ix|jy) integrals using parallel integrals-direct AO->MO transformation.
• sc_TwoBodyMOIntsTransform_MOSpaces · Predefined enumerated type for the MO spaces.
• sc_TwoBodySOInt
• sc_TwoBodyThreeCenterDerivInt · This is an abstract base type for classes that compute three centers integrals involving two electrons.
• sc_TwoBodyThreeCenterInt · This is an abstract base type for classes that compute integrals involving two electrons in three Gaussian functions.
• sc_TwoBodyThreeCenterIntV3 · This implements electron repulsion integrals involving three centers in the IntV3 library.
• sc_TwoBodyTwoCenterDerivInt · This is an abstract base type for classes that compute two centers integrals involving two electrons.
• sc_TwoBodyTwoCenterInt · This is an abstract base type for classes that compute integrals involving two electrons in two Gaussian functions.
• sc_TwoBodyTwoCenterIntV3 · This implements electron repulsion integrals involving two centers in the IntV3 library.
• sc_type_info_key
• sc_UHF · This provides an unrestricted Hartree-Fock implementation.
• sc_UKS · This provides a Kohn-Sham implementation for unrestricted-orbital open-shell systems.
• sc_Uncapped5SphereExclusionShape
• sc_UncappedTorusHoleShape
• sc_UnionShape · A UnionShape is volume enclosed by a set of Shape's.
• sc_Units · The Units class is used to perform unit converions.
• sc_unlock · Unlock a card
• sc_UnrestrictedSCF · A base class for unrestricted self-consistent-field methods.
• sc_update_binary · Write to an existing file
• sc_update_dir · Update application directory on a card
• sc_update_record · Write a record to an existing file
• sc_UsedData
• sc_VDWShape · The VDWShape class describes the surface of a molecule as the union of atom centered spheres, each the van der Waals radius of the atom.
• sc_vec2
• sc_vec3
• sc_vec4
• sc_Vertex
• sc_Volume · A Volume is a Function of three variables.
• sc_VWN1LCFunctional · The VWN1LCFunctional computes energies and densities using the VWN1 local correlation term (from Vosko, Wilk, and Nusair).
• sc_VWN2LCFunctional · The VWN2LCFunctional computes energies and densities using the VWN2 local correlation term (from Vosko, Wilk, and Nusair).
• sc_VWN3LCFunctional · The VWN3LCFunctional computes energies and densities using the VWN3 local correlation term (from Vosko, Wilk, and Nusair).
• sc_VWN4LCFunctional · The VWN4LCFunctional computes energies and densities using the VWN4 local correlation term (from Vosko, Wilk, and Nusair).
• sc_VWN5LCFunctional · The VWN5LCFunctional computes energies and densities using the VWN5 local correlation term (from Vosko, Wilk, and Nusair).
• sc_VWNLCFunctional · An abstract base class from which the various VWN (Vosko, Wilk and Nusair) local correlation functional (1, 2, 3, 4, 5) classes are derived.