Libsc-Doc

• errno_exception(3) errno_exception
• LocalHSOSContribution(3) LocalHSOSContribution
• LocalHSOSEnergyContribution(3) LocalHSOSEnergyContribution
• LocalHSOSGradContribution(3) LocalHSOSGradContribution
• MPQC_CartesianIterCCA(3) MPQC::CartesianIterCCA
• point(3) point
• sc_AccResult(3) This associates a result datum with an accuracy.
• sc_AccResultInfo(3) This is like ResultInfo but the accuracy with which a result was computed as well as the desired accuracy are stored.
• sc_AccumEffectiveH(3) sc::AccumEffectiveH
• sc_AccumH(3) sc::AccumH
• sc_AccumHNull(3) sc::AccumHNull
• sc_ActiveMsgMemoryGrp(3) The ActiveMsgMemoryGrp abstract class specializes the MsgMemoryGrp class.
• sc_AggregateKeyVal(3) This takes several KeyVal objects and makes them look like one KeyVal object.
• sc_ALevelShift(3) sc::ALevelShift
• sc_AlgorithmException(3) This exception is thrown whenever a problem with an algorithm is encountered.
• sc_AngularIntegrator(3) An abstract base class for angular integrators.
• sc_AnimatedObject(3) sc::AnimatedObject
• sc_Appearance(3) sc::Appearance
• sc_ARMCIMemoryGrp(3) The ARMCIMemoryGrp concrete class provides an implementation of MsgMemoryGrp.
• sc_AssignedKeyVal(3) This class allows keyval associations to be set up by the program, rather than determined by an external file.
• sc_AtomInfo(3) The AtomInfo class provides information about atoms.
• sc_AtomProximityColorizer(3) sc::AtomProximityColorizer
• sc_auto_vec(3) The auto_vec class functions much like auto_ptr, except it contains references to arrays.
• sc_AVLMap_iterator(3) sc::AVLMap< K, T >::iterator
• sc_AVLMap(3) sc::AVLMap< K, T >
• sc_AVLMapNode(3) sc::AVLMapNode< K, T >
• sc_AVLSet_iterator(3) sc::AVLSet< K >::iterator
• sc_AVLSet(3) sc::AVLSet< K >
• sc_Backtrack(3) sc::Backtrack
• sc_BasisFileSet(3) sc::BasisFileSet
• sc_BatchElectronDensity(3) This a more highly optimized than ElectronDensity since everything is precomputed.
• sc_BcastState(3) This creates and forwards/retrieves data from either a BcastStateRecv or a BcastStateSend depending on the value of the argument to
• sc_BcastStateInBin(3) BcastStateBin reads a file in written by StateInBin on node 0 and broadcasts it to all nodes so state can be simultaneously restored on all
• sc_BcastStateRecv(3) BcastStateRecv does the receive part of a broadcast of an object to all nodes.
• sc_BcastStateSend(3) BcastStateSend does the send part of a broadcast of an object to all nodes.
• sc_Becke88XFunctional(3) Implements Becke's 1988 exchange functional.
• sc_BeckeIntegrationWeight(3) Implements Becke's integration weight scheme.
• sc_BEMSolvent(3) sc::BEMSolvent
• sc_BEMSolventH(3) sc::BEMSolventH
• sc_BendSimpleCo(3) The BendSimpleCo class describes an bend internal coordinate of a molecule.
• sc_BFGSUpdate(3) The DFPUpdate class is used to specify a Broyden, Fletcher, Goldfarb, and Shanno hessian update scheme.
• sc_BiggestContribs(3) sc::BiggestContribs
• sc_BitArrayLTri(3) sc::BitArrayLTri
• sc_BLevelShift(3) sc::BLevelShift
• sc_BlockedDiagSCMatrix(3) sc::BlockedDiagSCMatrix
• sc_BlockedSCElementOp(3) sc::BlockedSCElementOp
• sc_BlockedSCElementOp2(3) sc::BlockedSCElementOp2
• sc_BlockedSCElementOp3(3) sc::BlockedSCElementOp3
• sc_BlockedSCMatrix(3) sc::BlockedSCMatrix
• sc_BlockedSCMatrixKit(3) sc::BlockedSCMatrixKit
• sc_BlockedSCVector(3) sc::BlockedSCVector
• sc_BlockedSymmSCMatrix(3) sc::BlockedSymmSCMatrix
• sc_BuildIntV3(3) sc::BuildIntV3
• sc_canonical_aaaa(3) If the shell loop structure has 8 fold symmetry, then this should be used as the template argument to GPetite4.
• sc_canonical_aabb(3) If the shell loop structure has 2 fold symmetry between the first two indices and a 2 fold symmetry between the last two indices, then this should be
• sc_canonical_aabc(3) If the shell loop structure has 2 fold symmetry between the first two indices, then this should be used as the template argument to
• sc_canonical_abcd(3) If the shell loop structure has no symmetry, then this should be used as the template argument to GPetite4.
• sc_CartesianIter(3) CartesianIter gives the ordering of the Cartesian functions within a shell for the particular integrals specialization.
• sc_CartesianIterCCA(3) sc::CartesianIterCCA
• sc_CartesianIterCints(3) sc::CartesianIterCints
• sc_CartesianIterV3(3) sc::CartesianIterV3
• sc_CartMolecularCoor(3) The CartMolecularCoor class implements Cartesian coordinates in a way suitable for use in geometry optimizations.
• sc_CCAEnv(3) The CCAEnv class handles embedded CCA frameworks.
• sc_CharacterTable(3) The CharacterTable class provides a workable character table for all of the non-cubic point groups.
• sc_ClassDesc(3) This class is used to contain information about classes.
• sc_CLHF(3) CLHF is a Hartree-Fock specialization of CLSCF.
• sc_CLKS(3) This provides a Kohn-Sham implementation for closed-shell systems.
• sc_CLSCF(3) The CLSCF class is a base for classes implementing a self-consistent procedure for closed-shell molecules.
• sc_Color(3) sc::Color
• sc_commbuf_struct(3) sc::commbuf_struct
• sc_Compute(3) The Compute class provides a means of keeping results up to date.
• sc_ConnollyShape(3) DiscreteConnollyShape and ConnollyShape should produce the same result.
• sc_contribution(3) sc::contribution
• sc_Convergence(3) The Convergence class is used by the optimizer to determine when an optimization is converged.
• sc_CorrelationTable(3) The CorrelationTable class provides a correlation table between two point groups.
• sc_CS2Sphere(3) sc::CS2Sphere
• sc_CSGrad34Qbtr(3) sc::CSGrad34Qbtr
• sc_CSGradErep12Qtr(3) sc::CSGradErep12Qtr
• sc_CSGradS2PDM(3) sc::CSGradS2PDM
• sc_Debugger(3) The Debugger class describes what should be done when a catastrophic error causes unexpected program termination.
• sc_DenFunctional(3) An abstract base class for density functionals.
• sc_DenIntegrator(3) An abstract base class for integrating the electron density.
• sc_DensityColorizer(3) sc::DensityColorizer
• sc_der_centersv3_t(3) sc::der_centersv3_t
• sc_DerivCenters(3) DerivCenters keeps track the centers that derivatives are taken with respect to.
• sc_DescribedClass(3) Classes which need runtime information about themselves and their relationship to other classes can virtually inherit from
• sc_DescribedClassProxy(3) sc::DescribedClassProxy
• sc_DescribedMemberDatum(3) sc::DescribedMemberDatum< T, C >
• sc_DFPUpdate(3) The DFPUpdate class is used to specify a Davidson, Fletcher, and Powell hessian update scheme.
• sc_DiagMolecularHessian(3) DiagMolecularHessian is an implementation of MolecularHessian that returns a hessian that is a diagonal matrix.
• sc_DiagSCMatrix(3) The SymmSCMatrix class is the abstract base class for diagonal double valued matrices.
• sc_DiagSCMatrixdouble(3) sc::DiagSCMatrixdouble
• sc_DIIS(3) The DIIS class provides DIIS extrapolation.
• sc_DipoleData(3) sc::DipoleData
• sc_DipoleIntV3(3) sc::DipoleIntV3
• sc_DiscreteConnollyShape(3) DiscreteConnollyShape and ConnollyShape should produce the same result.
• sc_DistDiagSCMatrix(3) sc::DistDiagSCMatrix
• sc_DistSCMatrix(3) sc::DistSCMatrix
• sc_DistSCMatrixKit(3) The DistSCMatrixKit produces matrices that work in a many processor environment.
• sc_DistSCMatrixListSubblockIter(3) sc::DistSCMatrixListSubblockIter
• sc_DistSCVector(3) sc::DistSCVector
• sc_DistShellPair_SharedData(3) This is used to store data that must be shared between all cooperating shell pairs.
• sc_DistShellPair(3) Distributes shell pairs either statically or dynamically.
• sc_distsize_t(3) sc::distsize_t
• sc_DistSymmSCMatrix(3) sc::DistSymmSCMatrix
• sc_EAVLMMap_iterator(3) sc::EAVLMMap< K, T >::iterator
• sc_EAVLMMap(3) sc::EAVLMMap< K, T >
• sc_EAVLMMapNode(3) sc::EAVLMMapNode< K, T >
• sc_Edge(3) sc::Edge
• sc_EFCOpt(3) The EFCOpt class implements eigenvector following as described by Baker in J.
• sc_EfieldDotVectorData(3) sc::EfieldDotVectorData
• sc_EfieldDotVectorIntV3(3) sc::EfieldDotVectorIntV3
• sc_ElectronDensity(3) This is a Volume that computer the electron density.
• sc_EriCints(3) EriCints is a specialization of Int2eCints that computes electron repulsion integrals.
• sc_EulerMaclaurinRadialIntegrator(3) An implementation of a radial integrator using the Euler-Maclaurin weights and grid points.
• sc_ExEnv(3) The ExEnv class is used to find out about how the program is being run.
• sc_ExtendedHuckelWfn(3) sc::ExtendedHuckelWfn
• sc_ExtentData(3) sc::ExtentData
• sc_FeatureNotImplemented(3) This is thrown when an attempt is made to use a feature that is not yet implemented.
• sc_FileGrp(3) The FileGrp abstract class provides a way of accessing distributed file in a parallel machine.
• sc_FileOperationFailed(3) This is thrown when an operation on a file fails.
• sc_FileRender(3) sc::FileRender
• sc_FinDispMolecularHessian(3) Computes the molecular hessian by finite displacements of gradients.
• sc_FJT(3) sc::FJT
• sc_ForceLink(3) This, together with ForceLinkBase, is used to force code for particular classes to be linked into executables.
• sc_ForceLinkBase(3) This, together with ForceLink, is used to force code for particular classes to be linked into executables.
• sc_FreeData(3) sc::FreeData
• sc_Function(3) The Function class is an abstract base class that, given a set of coordinates, will compute a value and possibly a gradient and hessian at that
• sc_G96XFunctional(3) Implements the Gill 1996 (G96) exchange functional.
• sc_GaussianBasisSet_ValueData(3) This holds scratch data needed to compute basis function values.
• sc_GaussianBasisSet(3) The GaussianBasisSet class is used describe a basis set composed of atomic gaussian orbitals.
• sc_GaussianShell(3) A Gaussian orbital shell.
• sc_GaussLegendreAngularIntegrator(3) An implementation of an angular integrator using the Gauss-Legendre weights and grid points.
• sc_GaussTriangleIntegrator(3) sc::GaussTriangleIntegrator
• sc_GBuild(3) sc::GBuild< T >
• sc_GDIISOpt(3) sc::GDIISOpt
• sc_GenPetite4(3) This class is an abstract base to a generalized four index petite list.
• sc_GetLongOpt(3) sc::GetLongOpt
• sc_GlobalCounter(3) sc::GlobalCounter
• sc_GlobalMsgIter(3) sc::GlobalMsgIter
• sc_GPetite4(3) This class provides a generalized four index petite list.
• sc_GradDensityColorizer(3) sc::GradDensityColorizer
• sc_GrpArithmeticAndReduce(3) sc::GrpArithmeticAndReduce< T >
• sc_GrpArithmeticOrReduce(3) sc::GrpArithmeticOrReduce< T >
• sc_GrpArithmeticXOrReduce(3) sc::GrpArithmeticXOrReduce< T >
• sc_GrpFunctionReduce(3) sc::GrpFunctionReduce< T >
• sc_GrpMaxReduce(3) sc::GrpMaxReduce< T >
• sc_GrpMinReduce(3) sc::GrpMinReduce< T >
• sc_GrpProductReduce(3) sc::GrpProductReduce< T >
• sc_GrpReduce(3) sc::GrpReduce< T >
• sc_GrpSumReduce(3) sc::GrpSumReduce< T >
• sc_GRTCints(3) GRTCints is a specialization of Int2eCints that computes two-electron integrals specific to linear R12 methods.
• sc_GSGeneralEffH(3) sc::GSGeneralEffH
• sc_GSHighSpinEffH(3) sc::GSHighSpinEffH
• sc_GuessMolecularHessian(3) GuessMolecularHessian is an implementation of MolecularHessian that estimates the hessian based on the internal
• sc_HCoreWfn(3) sc::HCoreWfn
• sc_HessianUpdate(3) The HessianUpdate abstract class is used to specify a hessian update scheme.
• sc_HSOSHF(3) HSOSHF is a Hartree-Fock specialization of HSOSSCF.
• sc_HSOSKS(3) This provides a Kohn-Sham implementation for restricted-orbital high-spin open-shell systems.
• sc_HSOSSCF(3) The HSOSSCF class is a base for classes implementing a self-consistent procedure for high-spin open-shell molecules.
• sc_HSOSV1Erep1Qtr(3) sc::HSOSV1Erep1Qtr
• sc_HypercubeGMI(3) sc::HypercubeGMI
• sc_HypercubeTopology(3) sc::HypercubeTopology
• sc_Identifier(3) Identifier's are used to distinguish and order objects.
• sc_Identity(3) Identity gives objects a unique identity and ordering relationship relative to all other objects.
• sc_IdentityTransform(3) The IdentityTransform is a special case of NonlinearTransform were no transformation takes place.
• sc_ImplicitSurfacePolygonizer(3) sc::ImplicitSurfacePolygonizer
• sc_InputError(3) This is thrown when invalid input is provided.
• sc_Int1eCCA(3) Int1eCCA adapts CCA integrals components for use within SC.
• sc_Int1eCints(3) Int1eCints is used by OneBodyIntCints and OneBodyDerivIntCints to implement IntegralCints.
• sc_Int1eV3(3) Int1eV3 is a class wrapper for the one body part of the C language IntV3 library.
• sc_Int2eCCA(3) Int2eCCA adapts CCA integrals components for use within SC.
• sc_Int2eCints(3) Int2eCints is an interface to various specializations of two-electron integral evaluators implemented in Cints.
• sc_Int2eV3_store_list(3) sc::Int2eV3::store_list
• sc_Int2eV3(3) Int2eV3 is a class wrapper for the two body part of the C language IntV3 library.
• sc_IntCoor(3) The IntCoor abstract class describes an internal coordinate of a molecule.
• sc_IntCoorGen(3) IntCoorGen generates a set of simple internal coordinates for a molecule.
• sc_Integral(3) The Integral abstract class acts as a factory to provide objects that compute one and two electron integrals.
• sc_IntegralCCA(3) IntegralCCA provides an SC client for CCA IntegralEvaluator components.
• sc_IntegralCints(3) IntegralCints computes integrals between Gaussian basis functions.
• sc_IntegralKey(3) sc::IntegralKey
• sc_IntegralLink(3) sc::IntegralLink
• sc_IntegralStorer(3) sc::IntegralStorer
• sc_IntegralV3(3) IntegralV3 computes integrals between Gaussian basis functions.
• sc_IntegrationWeight(3) An abstract base class for computing grid weights.
• sc_intlist_struct(3) sc::intlist_struct
• sc_intMessageGrp(3) Uses integer message types to send and receive messages.
• sc_IntMolecularCoor(3) The IntMolecularCoor abstract class describes a molecule's coordinates in terms of internal coordinates.
• sc_IntV3Arraydouble2(3) sc::IntV3Arraydouble2
• sc_IntV3Arraydouble3(3) sc::IntV3Arraydouble3
• sc_IntV3Arraydoublep2(3) sc::IntV3Arraydoublep2
• sc_IntV3Arraydoublep3(3) sc::IntV3Arraydoublep3
• sc_IntV3Arraydoublep4(3) sc::IntV3Arraydoublep4
• sc_IntV3Arrayint3(3) sc::IntV3Arrayint3
• sc_IntV3Arrayint4(3) sc::IntV3Arrayint4
• sc_ip_cwk_stack_struct(3) sc::ip_cwk_stack_struct
• sc_ip_keyword_tree_list_struct(3) sc::ip_keyword_tree_list_struct
• sc_ip_keyword_tree_struct(3) sc::ip_keyword_tree_struct
• sc_ip_string_list_struct(3) sc::ip_string_list_struct
• sc_IPV2(3) sc::IPV2
• sc_IrreducibleRepresentation(3) The IrreducibleRepresentation class provides information associated with a particular irreducible representation of a point
• sc_IsosurfaceGen(3) sc::IsosurfaceGen
• sc_ISphericalTransform(3) This describes a solid harmonic to Cartesian transform.
• sc_ISphericalTransformCCA(3) sc::ISphericalTransformCCA
• sc_ISphericalTransformCints(3) sc::ISphericalTransformCints
• sc_ISphericalTransformV3(3) sc::ISphericalTransformV3
• sc_KeyVal(3) The KeyVal class is designed to simplify the process of allowing a user to specify keyword/value associations to a C++
• sc_KeyValValue(3) sc::KeyValValue
• sc_KeyValValueboolean(3) sc::KeyValValueboolean
• sc_KeyValValuechar(3) sc::KeyValValuechar
• sc_KeyValValuedouble(3) sc::KeyValValuedouble
• sc_KeyValValuefloat(3) sc::KeyValValuefloat
• sc_KeyValValueint(3) sc::KeyValValueint
• sc_KeyValValuepchar(3) sc::KeyValValuepchar
• sc_KeyValValueRefDescribedClass(3) sc::KeyValValueRefDescribedClass
• sc_KeyValValuesize(3) sc::KeyValValuesize
• sc_KeyValValueString(3) sc::KeyValValueString
• sc_LebedevLaikovIntegrator(3) An implementation of a Lebedev angular integrator.
• sc_LevelShift(3) sc::LevelShift
• sc_LibintStaticInterface(3) sc::LibintStaticInterface
• sc_Libr12StaticInterface(3) sc::Libr12StaticInterface
• sc_LimitExceeded(3) This is thrown when a limit is exceeded.
• sc_LineOpt(3) The LineOpt abstract class is used to perform one dimensional optimizations.
• sc_LinIPSimpleCo(3) The LinIPSimpleCo class describes an in-plane component of a linear bend internal coordinate of a molecule.
• sc_LinOPSimpleCo(3) The LinOPSimpleCo class describes an out-of-plane component of a linear bend internal coordinate of a molecule.
• sc_LocalCLHFContribution(3) sc::LocalCLHFContribution
• sc_LocalCLHFEnergyContribution(3) sc::LocalCLHFEnergyContribution
• sc_LocalCLHFGradContribution(3) sc::LocalCLHFGradContribution
• sc_LocalCLKSContribution(3) sc::LocalCLKSContribution
• sc_LocalCLKSEnergyContribution(3) sc::LocalCLKSEnergyContribution
• sc_LocalDiagSCMatrix(3) sc::LocalDiagSCMatrix
• sc_LocalGBuild(3) sc::LocalGBuild< T >
• sc_LocalHSOSKSContribution(3) sc::LocalHSOSKSContribution
• sc_LocalHSOSKSEnergyContribution(3) sc::LocalHSOSKSEnergyContribution
• sc_LocalLBGBuild(3) sc::LocalLBGBuild< T >
• sc_LocalOSSContribution(3) sc::LocalOSSContribution
• sc_LocalOSSEnergyContribution(3) sc::LocalOSSEnergyContribution
• sc_LocalOSSGradContribution(3) sc::LocalOSSGradContribution
• sc_LocalSCMatrix(3) sc::LocalSCMatrix
• sc_LocalSCMatrixKit(3) The LocalSCMatrixKit produces matrices that work in a single processor environment.
• sc_LocalSCVector(3) sc::LocalSCVector
• sc_LocalSymmSCMatrix(3) sc::LocalSymmSCMatrix
• sc_LocalTBGrad(3) sc::LocalTBGrad< T >
• sc_LocalTCContribution(3) sc::LocalTCContribution
• sc_LocalTCEnergyContribution(3) sc::LocalTCEnergyContribution
• sc_LocalTCGradContribution(3) sc::LocalTCGradContribution
• sc_LocalUHFContribution(3) sc::LocalUHFContribution
• sc_LocalUHFEnergyContribution(3) sc::LocalUHFEnergyContribution
• sc_LocalUHFGradContribution(3) sc::LocalUHFGradContribution
• sc_LocalUKSContribution(3) sc::LocalUKSContribution
• sc_LocalUKSEnergyContribution(3) sc::LocalUKSEnergyContribution
• sc_LSDACFunctional(3) An abstract base class for local correlation functionals.
• sc_LYPCFunctional(3) Implements the Lee, Yang, and Parr functional.
• sc_MachineTopology(3) sc::MachineTopology
• sc_mat3(3) sc::mat3
• sc_mat4(3) sc::mat4
• sc_Material(3) sc::Material
• sc_MaxIterExceeded(3) This is thrown when an iterative algorithm attempts to use more iterations than allowed.
• sc_MBPT2_R12(3) The MBPT2_R12 class implements several linear R12 second-order perturbation theory methods.
• sc_MBPT2(3) The MBPT2 class implements several second-order perturbation theory methods.
• sc_MCSearch(3) This performs line searches with cubic steps.
• sc_MemAllocFailed(3) This is thrown when a memory allocation fails.
• sc_MemoryDataRequest(3) sc::MemoryDataRequest
• sc_MemoryDataRequestQueue(3) sc::MemoryDataRequestQueue
• sc_MemoryGrp(3) The MemoryGrp abstract class provides a way of accessing distributed memory in a parallel machine.
• sc_MemoryGrpBuf(3) The MemoryGrpBuf class provides access to pieces of the global shared memory that have been obtained with MemoryGrp.
• sc_MemoryIter(3) sc::MemoryIter
• sc_message_struct(3) sc::message_struct
• sc_MessageGrp(3) The MessageGrp abstract class provides a mechanism for moving data and objects between nodes in a parallel machine.
• sc_MOIndexSpace(3) Class MOIndexSpace describes a range of molecular orbitals or similar objects that are linear combinations of basis functions
• sc_MOIntsTransformFactory(3) MOIntsTransformFactory is a factory that produces MOIntsTransform objects.
• sc_MOLagrangian(3) sc::MOLagrangian
• sc_MolecularCoor(3) The MolecularCoor abstract class describes the coordinate system used to describe a molecule.
• sc_MolecularEnergy(3) The MolecularEnergy abstract class inherits from the Function class.
• sc_MolecularFormula(3) The MolecularFormula class is used to calculate the molecular formula of a Molecule.
• sc_MolecularFrequencies(3) The MolecularFrequencies class is used to compute the molecular frequencies and thermodynamic information.
• sc_MolecularHessian(3) MolecularHessian is an abstract class that computes a molecule's second derivatives of the energy with respect to changes in the nuclear
• sc_Molecule(3) The Molecule class contains information about molecules.
• sc_MoleculeColorizer(3) sc::MoleculeColorizer
• sc_MolEnergyConvergence(3) sc::MolEnergyConvergence
• sc_MolFreqAnimate(3) sc::MolFreqAnimate
• sc_MOPairIter(3) MOPairIter gives the ordering of orbital pairs.
• sc_MOPairIterFactory(3) This class produces MOPairIter objects.
• sc_MP2BasisExtrap(3) sc::MP2BasisExtrap
• sc_MP2R12Energy(3) Class MP2R12Energy is the object that computes and maintains MP2-R12 energies.
• sc_MPIMessageGrp(3) The MPIMessageGrp class is an concrete implementation of MessageGrp that uses the MPI 1 library.
• sc_mPW91XFunctional(3) Implements a modified 1991 Perdew-Wang exchange functional.
• sc_msgbuf_struct(3) sc::msgbuf_struct
• sc_MsgMemoryGrp(3) A MsgMemoryGrp that initializes its data using a messagegrp.
• sc_MsgStateBufRecv(3) The MsgStateBufRecv is an abstract base class that buffers objects sent through a MessageGrp.
• sc_MsgStateRecv(3) The MsgStateRecv is an abstract base class that receives objects from nodes in a MessageGrp.
• sc_MsgStateSend(3) The MsgStateSend is an abstract base class that sends objects to nodes in a MessageGrp.
• sc_MTMPIMemoryGrp(3) This MemoryGrp class requires a MT-safe MPI implementation.
• sc_NCAccResult(3) This associates a result non-class datum with an accuracy.
• sc_NCResult(3) This is similar to Result, but can be used with non-class types.
• sc_NElFunctional(3) The NElFunctional computes the number of electrons.
• sc_NewP86CFunctional(3) sc::NewP86CFunctional
• sc_NewtonOpt(3) sc::NewtonOpt
• sc_NonlinearTransform(3) The NonlinearTransform class transforms between two nonlinear coordinate systems.
• sc_NonreentrantUncappedTorusHoleShape(3) sc::NonreentrantUncappedTorusHoleShape
• sc_OneBody3IntOp(3) sc::OneBody3IntOp
• sc_OneBodyDerivInt(3) OneBodyDerivInt is an abstract base class for objects that compute one body derivative integrals.
• sc_OneBodyDerivIntCCA(3) This implements one body derivative integrals.
• sc_OneBodyDerivIntV3(3) This implements one body derivative integrals in the IntV3 library.
• sc_OneBodyInt(3) OneBodyInt is an abstract base class for objects that compute integrals between two basis functions.
• sc_OneBodyIntCCA(3) This implements one body integrals through the CCA interface.
• sc_OneBodyIntCints(3) This implements most one body integrals in the Cints library.
• sc_OneBodyIntIter(3) sc::OneBodyIntIter
• sc_OneBodyIntOp(3) sc::OneBodyIntOp
• sc_OneBodyIntV3(3) This implements most one body integrals in the IntV3 library.
• sc_OneBodyOneCenterDerivInt(3) OneBodyOneCenterDerivInt is an abstract base class for objects that compute one body derivative integrals on a single
• sc_OneBodyOneCenterInt(3) OneBodyOneCenterInt is an abstract base class for objects that compute integrals between two basis functions.
• sc_OneBodyOneCenterWrapper(3) sc::OneBodyOneCenterWrapper
• sc_OneBodySOInt(3) sc::OneBodySOInt
• sc_OneBodyWavefunction(3) A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem.
• sc_OOGLRender(3) sc::OOGLRender
• sc_Optimize(3) The Optimize class is an abstract base class for classes that find the extreme points of Function's.
• sc_Orbital(3) sc::Orbital
• sc_OSSHF(3) sc::OSSHF
• sc_OSSSCF(3) sc::OSSSCF
• sc_OutSimpleCo(3) sc::OutSimpleCo
• sc_OverlapOrthog(3) This class computes the orthogonalizing transform for a basis set.
• sc_P86CFunctional(3) Implements the Perdew 1986 (P86) correlation functional.
• sc_ParallelRegionTimer(3) sc::ParallelRegionTimer
• sc_Parameter(3) sc::Parameter< T >
• sc_ParentClass(3) Gives one parent class of a class.
• sc_ParentClasses(3) Gives a list of parent classes of a class.
• sc_ParsedKeyVal(3) Converts textual information into keyword/value assocations.
• sc_PBECFunctional(3) Implements the Perdew-Burke-Ernzerhof (PBE) correlation functional.
• sc_PBEXFunctional(3) Implements the Perdew-Burke-Ernzerhof (PBE) exchange functional.
• sc_PetiteList(3) sc::PetiteList
• sc_PointChargeData(3) sc::PointChargeData
• sc_PointChargeIntV3(3) sc::PointChargeIntV3
• sc_PointGroup(3) The PointGroup class is really a place holder for a CharacterTable.
• sc_PointInputData_SpinData(3) sc::PointInputData::SpinData
• sc_PointInputData(3) Contains data needed at each point by a DenFunctional.
• sc_PointOutputData(3) Contains data generated at each point by a DenFunctional.
• sc_Pool(3) sc::Pool
• sc_PoolData(3) sc::PoolData
• sc_PowellUpdate(3) The PowellUpdate class is used to specify a Powell hessian update.
• sc_PrefixKeyVal(3) PrefixKeyVal is a KeyVal that searches a different KeyVal using modified keys.
• sc_prim_pair_t(3) sc::prim_pair_t
• sc_PrimPairsCints(3) PrimPairsCints contains primitive pair data.
• sc_ProcFileGrp(3) The ProcFileGrp concrete class provides an implementation of FileGrp for a single processor.
• sc_ProcMemoryGrp(3) The ProcMemoryGrp concrete class provides an implementation of MemoryGrp for a single processor.
• sc_ProcMessageGrp(3) ProcMessageGrp provides a concrete specialization of MessageGrp that supports only one node.
• sc_ProcThreadGrp(3) The ProcThreadGrp class privides a concrete thread group appropriate for an environment where there is only one thread.
• sc_ProgrammingError(3) This is thrown when a situations arises that should be impossible.
• sc_PsiCCSD_T(3) PsiCCSD_T is a concrete implementation of Psi CCSD(T) wave function.
• sc_PsiCCSD(3) PsiCCSD is a concrete implementation of Psi CCSD wave function.
• sc_PsiCLHF(3) PsiCLHF is a concrete implementation of Psi RHF wave function.
• sc_PsiEffH(3) sc::PsiEffH
• sc_PsiExEnv(3) PsiExEnv specifies a Psi calculation.
• sc_PsiFile11(3) PsiFile11 is a Psi gradient file.
• sc_PsiHSOSHF(3) PsiHSOSHF is a concrete implementation of Psi ROHF wave function.
• sc_PsiInput(3) PsiInput is a Psi input file.
• sc_PsiSCF(3) PsiSCF is an abstract base for all Psi SCF wave functions.
• sc_PsiUHF(3) PsiUHF is a concrete implementation of Psi UHF wave function.
• sc_PsiWavefunction(3) PsiWavefunction is an abstract base for all Psi wave functions.
• sc_PthreadThreadGrp(3) The PthreadThreadGrp class privides a concrete thread group appropriate for an environment where pthreads is available.
• sc_PumaThreadGrp(3) The PumaThreadGrp class privides a concrete thread group appropriate for the intel teraflops machine.
• sc_PW86XFunctional(3) Implements the Perdew-Wang 1986 (PW86) Exchange functional.
• sc_PW91CFunctional(3) The Perdew-Wang 1991 correlation functional computes energies and densities using the designated local correlation
• sc_PW91XFunctional(3) The Perdew-Wang 1991 exchange functional computes energies and densities using the designated local correlation
• sc_PW92LCFunctional(3) Implements the PW92 local (LSDA) correlation term.
• sc_PZ81LCFunctional(3) Implements the PZ81 local (LSDA) correlation functional.
• sc_QNewtonOpt(3) The QNewtonOpt implements a quasi-Newton optimization scheme.
• sc_R12Amplitudes(3) R12Amplitudes gives the amplitudes of some linear-R12-ansatz-related terms in wave function.
• sc_R12IntEval(3) R12IntEval is the top-level class which computes intermediates occuring in linear R12 theories.
• sc_R12IntEvalInfo(3) Class R12IntEvalInfo contains information necessary for R12 intermediate evaluators.
• sc_R12IntsAcc_MemoryGrp(3) sc::R12IntsAcc_MemoryGrp
• sc_R12IntsAcc_MPIIOFile_Ind(3) sc::R12IntsAcc_MPIIOFile_Ind
• sc_R12IntsAcc_MPIIOFile_PairBlkInfo(3) sc::R12IntsAcc_MPIIOFile::PairBlkInfo
• sc_R12IntsAcc_MPIIOFile(3) sc::R12IntsAcc_MPIIOFile
• sc_R12IntsAcc_Node0File(3) sc::R12IntsAcc_Node0File
• sc_R12IntsAcc(3) R12IntsAcc accumulates transformed (MO) integrals stored as (ijxy) where i, j, x, and, y lie in spaces I, J, X, and Y,
• sc_RadialAngularIntegrator(3) An implementation of an integrator using any combination of a RadialIntegrator and an AngularIntegrator.
• sc_RadialIntegrator(3) An abstract base class for radial integrators.
• sc_RangeLock(3) sc::RangeLock
• sc_RangeLockItem(3) sc::RangeLockItem
• sc_RDMAMemoryGrp(3) The RDMAMemoryGrp abstract class specializes the MsgMemoryGrp class.
• sc_ReadMolecularHessian(3) ReadMolecularHessian is an implementation of MolecularHessian that reads the hessian from a file.
• sc_RedundantCartesianIter(3) RedundantCartesianIter objects loop through all possible combinations of a given number of axes.
• sc_RedundantCartesianIterCCA(3) sc::RedundantCartesianIterCCA
• sc_RedundantCartesianIterCints(3) sc::RedundantCartesianIterCints
• sc_RedundantCartesianIterV3(3) sc::RedundantCartesianIterV3
• sc_RedundantCartesianSubIter(3) Like RedundantCartesianIter, except a, b, and c are fixed to a given value.
• sc_RedundantCartesianSubIterCCA(3) sc::RedundantCartesianSubIterCCA
• sc_RedundantCartesianSubIterCints(3) sc::RedundantCartesianSubIterCints
• sc_RedundantCartesianSubIterV3(3) sc::RedundantCartesianSubIterV3
• sc_RedundMolecularCoor(3) The RedundMolecularCoor class provides a redundant set of simple internal coordinates.
• sc_ReentrantUncappedTorusHoleShape(3) sc::ReentrantUncappedTorusHoleShape
• sc_Ref(3) A template class that maintains references counts.
• sc_RefBase(3) Provides a few utility routines common to all Ref template instantiations.
• sc_RefCount(3) The base class for all reference counted objects.
• sc_RefDiagSCMatrix(3) The RefDiagSCMatrix class is a smart pointer to an DiagSCMatrix specialization.
• sc_RefSCDimension(3) The RefSCDimension class is a smart pointer to an SCDimension specialization.
• sc_RefSCMatrix(3) The RefSCMatrix class is a smart pointer to an SCMatrix specialization.
• sc_RefSCVector(3) The RefSCVector class is a smart pointer to an SCVector specialization.
• sc_RefSymmSCMatrix(3) The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization.
• sc_RegionTimer(3) The RegionTimer class is used to record the time spent in a section of code.
• sc_Render(3) sc::Render
• sc_RenderedBallMolecule(3) sc::RenderedBallMolecule
• sc_RenderedMolecularSurface(3) sc::RenderedMolecularSurface
• sc_RenderedMolecule(3) sc::RenderedMolecule
• sc_RenderedObject(3) sc::RenderedObject
• sc_RenderedObjectSet(3) sc::RenderedObjectSet
• sc_RenderedPolygons(3) sc::RenderedPolygons
• sc_RenderedPolylines(3) sc::RenderedPolylines
• sc_RenderedSphere(3) sc::RenderedSphere
• sc_RenderedStickMolecule(3) sc::RenderedStickMolecule
• sc_ReplDiagSCMatrix(3) sc::ReplDiagSCMatrix
• sc_ReplSCMatrix(3) sc::ReplSCMatrix
• sc_ReplSCMatrixKit(3) The ReplSCMatrixKit produces matrices that work in a many processor environment.
• sc_ReplSCMatrixListSubblockIter(3) sc::ReplSCMatrixListSubblockIter
• sc_ReplSCVector(3) sc::ReplSCVector
• sc_ReplSymmSCMatrix(3) sc::ReplSymmSCMatrix
• sc_Result(3) 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
• sc_ResultInfo(3) This is a base class for all of Compute's result types.
• sc_SavableState(3) Base class for objects that can save/restore state.
• sc_SavableStateProxy(3) Create a proxy for a SavableState object.
• sc_ScaledTorsSimpleCo(3) The ScaledTorsSimpleCo class describes an scaled torsion internal coordinate of a molecule.
• sc_SCBlockInfo(3) SCBlockInfo contains blocking information for the SCDimension class.
• sc_SCDestructiveElementProduct(3) sc::SCDestructiveElementProduct
• sc_SCDimension(3) The SCDimension class is used to determine the size and blocking of matrices.
• sc_SCElementAccumulateDiagSCMatrix(3) sc::SCElementAccumulateDiagSCMatrix
• sc_SCElementAccumulateSCMatrix(3) sc::SCElementAccumulateSCMatrix
• sc_SCElementAccumulateSCVector(3) sc::SCElementAccumulateSCVector
• sc_SCElementAccumulateSymmSCMatrix(3) sc::SCElementAccumulateSymmSCMatrix
• sc_SCElementAssign(3) sc::SCElementAssign
• sc_SCElementDot(3) sc::SCElementDot
• sc_SCElementInvert(3) sc::SCElementInvert
• sc_SCElementKNorm(3) Computed k-norm of matrix.
• sc_SCElementMaxAbs(3) sc::SCElementMaxAbs
• sc_SCElementMinAbs(3) sc::SCElementMinAbs
• sc_SCElementOp(3) Objects of class SCElementOp are used to perform operations on the elements of matrices.
• sc_SCElementOp2(3) The SCElementOp2 class is very similar to the SCElementOp class except that pairs of blocks are treated simultaneously.
• sc_SCElementOp3(3) The SCElementOp3 class is very similar to the SCElementOp class except that a triplet of blocks is treated
• sc_SCElementRandomize(3) sc::SCElementRandomize
• sc_SCElementScalarProduct(3) sc::SCElementScalarProduct
• sc_SCElementScale(3) sc::SCElementScale
• sc_SCElementScaleDiagonal(3) sc::SCElementScaleDiagonal
• sc_SCElementShiftDiagonal(3) sc::SCElementShiftDiagonal
• sc_SCElementSquareRoot(3) sc::SCElementSquareRoot
• sc_SCElementSumAbs(3) sc::SCElementSumAbs
• sc_SCException(3) This is a std::exception specialization that records information about where an exception took place.
• sc_SCExtrapData(3) SCExtrapData hold the data to be extrapolated needed by SelfConsistentExtrapolation.
• sc_SCExtrapError(3) SCExtrapError holds the error data needed by SelfConsistentExtrapolation.
• sc_SCF(3) The SCF class is the base for all classes that use a self-consistent field procedure to solve an effective one body
• sc_SCFEnergy(3) sc::SCFEnergy
• sc_SCFormIO(3) This utility class is used to print only on node 0 and to provide attractive indentation of output.
• sc_SCMatrix(3) The SCMatrix class is the abstract base class for general double valued n by m matrices.
• sc_SCMatrix3(3) sc::SCMatrix3
• sc_SCMatrixBlock(3) SCMatrixBlock is the base clase for all types of blocks that comprise matrices and vectors.
• sc_SCMatrixBlockIter(3) The SCMatrixBlockIter class is used to described iterates that loop through the elements in a block.
• sc_SCMatrixBlockList(3) sc::SCMatrixBlockList
• sc_SCMatrixBlockListIter(3) sc::SCMatrixBlockListIter
• sc_SCMatrixBlockListLink(3) sc::SCMatrixBlockListLink
• sc_SCMatrixCompositeSubblockIter(3) sc::SCMatrixCompositeSubblockIter
• sc_SCMatrixDiagBlock(3) The SCMatrixDiagBlock describes a diagonal piece of a matrix.
• sc_SCMatrixDiagBlockIter(3) sc::SCMatrixDiagBlockIter
• sc_SCMatrixDiagSubBlock(3) The SCMatrixDiagSubBlock describes a diagonal subblock of a matrix.
• sc_SCMatrixDiagSubBlockIter(3) sc::SCMatrixDiagSubBlockIter
• sc_SCMatrixdouble(3) sc::SCMatrixdouble
• sc_SCMatrixJointSubblockIter(3) sc::SCMatrixJointSubblockIter
• sc_SCMatrixKit(3) The SCMatrixKit abstract class acts as a factory for producing matrices.
• sc_SCMatrixListSubblockIter(3) sc::SCMatrixListSubblockIter
• sc_SCMatrixLTriBlock(3) The SCMatrixLTriBlock describes a triangular piece of a matrix.
• sc_SCMatrixLTriBlockIter(3) sc::SCMatrixLTriBlockIter
• sc_SCMatrixLTriSubBlock(3) The SCMatrixLTriSubBlock describes a triangular subblock of a matrix.
• sc_SCMatrixLTriSubBlockIter(3) sc::SCMatrixLTriSubBlockIter
• sc_SCMatrixNullSubblockIter(3) sc::SCMatrixNullSubblockIter
• sc_SCMatrixRectBlock(3) The SCMatrixRectBlock describes a rectangular piece of a matrix.
• sc_SCMatrixRectBlockIter(3) sc::SCMatrixRectBlockIter
• sc_SCMatrixRectSubBlock(3) The SCMatrixRectSubBlock describes a rectangular piece of a matrix.
• sc_SCMatrixRectSubBlockIter(3) sc::SCMatrixRectSubBlockIter
• sc_SCMatrixSimpleSubblockIter(3) sc::SCMatrixSimpleSubblockIter
• sc_SCMatrixSubblockIter(3) Objects of class SCMatrixSubblockIter are used to iterate through the blocks of a matrix.
• sc_scprintf(3) This class allows \fCprintf like output to put sent to an \fCostream.
• sc_SCVector(3) The SCVector class is the abstract base class for double valued vectors.
• sc_SCVector3(3) sc::SCVector3
• sc_SCVectordouble(3) sc::SCVectordouble
• sc_SCVectorSimpleBlock(3) The SCVectorSimpleBlock describes a piece of a vector.
• sc_SCVectorSimpleBlockIter(3) sc::SCVectorSimpleBlockIter
• sc_SCVectorSimpleSubBlock(3) The SCVectorSimpleSubBlock describes a subblock of a vector.
• sc_SCVectorSimpleSubBlockIter(3) sc::SCVectorSimpleSubBlockIter
• sc_SelfConsistentExtrapolation(3) The SelfConsistentExtrapolation abstract class is used to iteratively solve equations requiring a self consistent solution, such
• sc_SetIntCoor(3) The SetIntCoor class describes a set of internal coordinates.
• sc_Shape(3) A Shape is a Volume represents an 3D solid.
• sc_ShellExtent(3) sc::ShellExtent
• sc_ShellPairCints(3) ShellPairCints provides all primitive pair data for a given shell pair.
• sc_ShellPairIter(3) sc::ShellPairIter
• sc_ShellPairsCints(3) ShellPairsCints contains primitive pair data for all shell pairs.
• sc_ShellQuartetIter(3) sc::ShellQuartetIter
• sc_ShellRotation(3) Compute the transformation matrices that maps a set of Cartesian functions to another set of Cartesian functions in a rotated coordinate
• sc_ShmMemoryGrp(3) The ShmMemoryGrp concrete class provides an implementation of MsgMemoryGrp.
• sc_ShmMessageGrp(3) The ShmMessageGrp class is an implementation of MessageGrp that allows multiple process to be started that communicate with shared
• sc_SimpleCo(3) The SimpleCo abstract class describes a simple internal coordinate of a molecule.
• sc_SlaterXFunctional(3) Implements the Slater exchange functional.
• sc_SO_block(3) sc::SO_block
• sc_SO(3) sc::SO
• sc_SOBasis(3) A SOBasis object describes the transformation from an atomic orbital basis to a symmetry orbital basis.
• sc_SOTransform(3) SOTransform maintains a list of AO shells that are be used to compute the SO.
• sc_SOTransformFunction(3) SOTransformShell describes how an AO function contributes to an SO function in a particular SO shell.
• sc_SOTransformShell(3) SOTransformShell maintains a list of AO functions contribute to an SO function in a particular SO shell.
• sc_SpatialMOPairIter_eq(3) SpatialMOPairIter_eq gives the ordering of same-spin and different-spin orbital pairs if both orbitals of the pairs are from the same
• sc_SpatialMOPairIter_neq(3) SpatialMOPairIter_neq gives the ordering of pairs of spatial orbitals from different spaces.
• sc_SpatialMOPairIter(3) SpatialMOPairIter gives the ordering of pairs of spatial orbitals.
• sc_SphereShape(3) sc::SphereShape
• sc_SphericalTransform(3) This is a base class for a container for a sparse Cartesian to solid harmonic basis function transformation.
• sc_SphericalTransformCCA(3) sc::SphericalTransformCCA
• sc_SphericalTransformCints(3) sc::SphericalTransformCints
• sc_SphericalTransformComponent(3) This is a base class for a container for a component of a sparse Cartesian to solid harmonic basis function
• sc_SphericalTransformComponentCCA(3) sc::SphericalTransformComponentCCA
• sc_SphericalTransformComponentCints(3) sc::SphericalTransformComponentCints
• sc_SphericalTransformComponentV3(3) sc::SphericalTransformComponentV3
• sc_SphericalTransformIter(3) This iterates through the components of a SphericalTransform.
• sc_SphericalTransformV3(3) sc::SphericalTransformV3
• sc_SSAccResult(3) This associates a result datum with an accuracy.
• sc_Stack(3) sc::Stack< T >
• sc_StateClassData(3) sc::StateClassData
• sc_StateIn(3) Restores objects that derive from SavableState.
• sc_StateInBin(3) Read objects written with StateOutBin.
• sc_StateInData(3) sc::StateInData
• sc_StateInFile(3) Reads state information from a file.
• sc_StateInText(3) Reads state information written with StateOutText.
• sc_StateOut(3) Serializes objects that derive from SavableState.
• sc_StateOutBin(3) Save state to a binary file.
• sc_StateOutData(3) sc::StateOutData
• sc_StateOutFile(3) Writes state information to files.
• sc_StateOutText(3) Writes out state information in an almost human readable format.
• sc_StateRecv(3) StateRecv is a concrete specialization of MsgStateRecv that does the receive part of point to point communication in a
• sc_StateSend(3) StateSend is a concrete specialization of MsgStateSend that does the send part of point to point communication in a
• sc_StdDenFunctional(3) The StdDenFunctional class is used to construct the standard density functionals.
• sc_SteepestDescentOpt(3) sc::SteepestDescentOpt
• sc_StreSimpleCo(3) The StreSimpleCo class describes an stretch internal coordinate of a molecule.
• sc_StringKeyVal(3) StringKeyVal is a base class for KeyVal implementations that store all values in a string format.
• sc_SumAccumH(3) sc::SumAccumH
• sc_SumDenFunctional(3) The SumDenFunctional computes energies and densities using the a sum of energy density functions method.
• sc_SumIntCoor(3) SumIntCoor is used to construct linear combinations of internal coordinates.
• sc_SumMolecularEnergy(3) sc::SumMolecularEnergy
• sc_SymmetryOperation(3) The SymmetryOperation class provides a 3 by 3 matrix representation of a symmetry operation, such as a rotation or
• sc_SymmMolecularCoor(3) The SymmMolecularCoor class derives from IntMolecularCoor.
• sc_SymmOneBodyIntIter(3) sc::SymmOneBodyIntIter
• sc_SymmSCMatrix(3) The SymmSCMatrix class is the abstract base class for symmetric double valued matrices.
• sc_SymmSCMatrix2SCExtrapData(3) sc::SymmSCMatrix2SCExtrapData
• sc_SymmSCMatrix4SCExtrapData(3) sc::SymmSCMatrix4SCExtrapData
• sc_SymmSCMatrixdouble(3) sc::SymmSCMatrixdouble
• sc_SymmSCMatrixNSCExtrapData(3) sc::SymmSCMatrixNSCExtrapData
• sc_SymmSCMatrixSCExtrapData(3) sc::SymmSCMatrixSCExtrapData
• sc_SymmSCMatrixSCExtrapError(3) sc::SymmSCMatrixSCExtrapError
• sc_SymmTwoBodyIntIter(3) sc::SymmTwoBodyIntIter
• sc_SymRep(3) The SymRep class provides an n dimensional matrix representation of a symmetry operation, such as a rotation or
• sc_SyscallFailed(3) This is thrown when an system call fails with an errno.
• sc_SystemException(3) This is thrown when a system problem occurs.
• sc_TaylorMolecularEnergy(3) sc::TaylorMolecularEnergy
• sc_TBGrad(3) sc::TBGrad< T >
• sc_TCHF(3) sc::TCHF
• sc_TCSCF(3) sc::TCSCF
• sc_TestEffH(3) sc::TestEffH
• sc_Thread(3) The Thread abstract class defines an interface which must be implemented by classes wishing to be run as threads.
• sc_ThreadGrp(3) The ThreadGrp abstract class provides a means to manage separate threads of control.
• sc_ThreadLock(3) The ThreadLock abstract class provides mutex locks to be used in conjunction with ThreadGrp's.
• sc_ThreadLockHolder(3) Acquire a lock on creation and release it on destruction.
• sc_TimedRegion(3) sc::TimedRegion
• sc_Timer(3) The Timer class uses RegionTimer to time intervals in an exception safe manner.
• sc_ToleranceExceeded(3) This is thrown when when some tolerance is exceeded.
• sc_TorsSimpleCo(3) The TorsSimpleCo class describes an torsion internal coordinate of a molecule.
• sc_Transform(3) sc::Transform
• sc_TranslateData(3) Generic data translation.
• sc_TranslateDataByteSwap(3) Data translation to an external representation with bytes swapped.
• sc_TranslateDataIn(3) Convert data from other formats.
• sc_TranslateDataOut(3) Convert data to other formats.
• sc_Triangle(3) sc::Triangle
• sc_TriangleIntegrator(3) sc::TriangleIntegrator
• sc_TriangulatedImplicitSurface(3) sc::TriangulatedImplicitSurface
• sc_TriangulatedSurface(3) sc::TriangulatedSurface
• sc_TriangulatedSurfaceIntegrator(3) sc::TriangulatedSurfaceIntegrator
• sc_TriInterpCoef(3) sc::TriInterpCoef
• sc_TriInterpCoefKey(3) sc::TriInterpCoefKey
• sc_TwoBodyDerivInt(3) This is an abstract base type for classes that compute integrals involving two electrons.
• sc_TwoBodyDerivIntCCA(3) This implements two body derivative integrals through the CCA interface.
• sc_TwoBodyDerivIntCints(3) This implements electron repulsion derivative integrals in the IntV3 library.
• sc_TwoBodyDerivIntV3(3) This implements electron repulsion derivative integrals in the IntV3 library.
• sc_TwoBodyGrid(3) Class TwoBodyGrid describes a set of coordinates of 2 particles.
• sc_TwoBodyInt(3) This is an abstract base type for classes that compute integrals involving two electrons.
• sc_TwoBodyIntCCA(3) This implements two body integrals through the CCA interface.
• sc_TwoBodyIntCints(3) This implements electron repulsion integrals in the IntCints library.
• sc_TwoBodyIntIter(3) sc::TwoBodyIntIter
• sc_TwoBodyIntV3(3) This implements electron repulsion integrals in the IntV3 library.
• sc_TwoBodyMOIntsTransform_123Inds(3) sc::TwoBodyMOIntsTransform_123Inds
• sc_TwoBodyMOIntsTransform_12Inds(3) sc::TwoBodyMOIntsTransform_12Inds
• sc_TwoBodyMOIntsTransform_13Inds(3) sc::TwoBodyMOIntsTransform_13Inds
• sc_TwoBodyMOIntsTransform_ijxy(3) TwoBodyMOIntsTransform_ijxy computes (ij|xy) integrals using parallel integrals-direct AO->MO transformation.
• sc_TwoBodyMOIntsTransform_ikjy(3) TwoBodyMOIntsTransform_ikjy computes (ik|jy) integrals using parallel integrals-direct AO->MO transformation.
• sc_TwoBodyMOIntsTransform_ixjy(3) TwoBodyMOIntsTransform_ixjy computes (ix|jy) integrals using parallel integrals-direct AO->MO transformation.
• sc_TwoBodyMOIntsTransform_MOSpaces(3) Predefined enumerated type for the MO spaces.
• sc_TwoBodyMOIntsTransform(3) TwoBodyMOIntsTransform computes two-body integrals in MO basis using parallel integrals-direct AO->MO transformation.
• sc_TwoBodySOInt(3) sc::TwoBodySOInt
• sc_TwoBodyThreeCenterDerivInt(3) This is an abstract base type for classes that compute three centers integrals involving two electrons.
• sc_TwoBodyThreeCenterInt(3) This is an abstract base type for classes that compute integrals involving two electrons in three Gaussian functions.
• sc_TwoBodyThreeCenterIntV3(3) This implements electron repulsion integrals involving three centers in the IntV3 library.
• sc_TwoBodyTwoCenterDerivInt(3) This is an abstract base type for classes that compute two centers integrals involving two electrons.
• sc_TwoBodyTwoCenterInt(3) This is an abstract base type for classes that compute integrals involving two electrons in two Gaussian functions.
• sc_TwoBodyTwoCenterIntV3(3) This implements electron repulsion integrals involving two centers in the IntV3 library.
• sc_type_info_key(3) sc::type_info_key
• sc_UHF(3) This provides an unrestricted Hartree-Fock implementation.
• sc_UKS(3) This provides a Kohn-Sham implementation for unrestricted-orbital open-shell systems.
• sc_Uncapped5SphereExclusionShape(3) sc::Uncapped5SphereExclusionShape
• sc_UncappedTorusHoleShape(3) sc::UncappedTorusHoleShape
• sc_UnionShape(3) A UnionShape is volume enclosed by a set of Shape's.
• sc_Units(3) The Units class is used to perform unit converions.
• sc_UnrestrictedSCF(3) A base class for unrestricted self-consistent-field methods.
• sc_UsedData(3) sc::UsedData
• sc_VDWShape(3) The VDWShape class describes the surface of a molecule as the union of atom centered spheres, each the van der Waals radius of the
• sc_vec2(3) sc::vec2
• sc_vec3(3) sc::vec3
• sc_vec4(3) sc::vec4
• sc_Vertex(3) sc::Vertex
• sc_Volume(3) A Volume is a Function of three variables.
• sc_VWN1LCFunctional(3) The VWN1LCFunctional computes energies and densities using the VWN1 local correlation term (from Vosko, Wilk, and
• sc_VWN2LCFunctional(3) The VWN2LCFunctional computes energies and densities using the VWN2 local correlation term (from Vosko, Wilk, and
• sc_VWN3LCFunctional(3) The VWN3LCFunctional computes energies and densities using the VWN3 local correlation term (from Vosko, Wilk, and
• sc_VWN4LCFunctional(3) The VWN4LCFunctional computes energies and densities using the VWN4 local correlation term (from Vosko, Wilk, and
• sc_VWN5LCFunctional(3) The VWN5LCFunctional computes energies and densities using the VWN5 local correlation term (from Vosko, Wilk, and
• sc_VWNLCFunctional(3) An abstract base class from which the various VWN (Vosko, Wilk and Nusair) local correlation functional (1, 2, 3, 4, 5) classes are
• sc_Wavefunction(3) A Wavefunction is a MolecularEnergy that utilizies a GaussianBasisSet.
• sc_X(3) sc::X
• sc_XalphaFunctional(3) Implements the Xalpha exchange functional.
• sc_Y(3) sc::Y
• Taylor_Fjt_Eval(3) Taylor_Fjt_Eval
• TCPClientConnection(3) TCPClientConnection
• TCPIOSocket(3) TCPIOSocket
• TCPServerConnection(3) TCPServerConnection
• TCPServerSocket(3) TCPServerSocket
• TCPSocket(3) TCPSocket
• vertex(3) vertex
• vertices(3) vertices
• YYSTYPE(3) YYSTYPE