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