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Package mpqc-devel

Development headers and libraries for mpqc

http://www.mpqc.org/

This package contains the header files and static libraries needed to
build programs linked with mpqc, the scientific computing toolkit,
based on mpqc computational chemistry package from Sandia Labs.

Version: 2.3.1

See also: mpqc.

General Commands

sc-config The sc-config program is used to obtain information about MPQC's compile time environment.
sc-libtool The sc-libtool program is used to link and build MPQC executables and libraries.
sc-mkf77sym The sc-mkf77sym program is used to generate symbols for linking FORTRAN subroutines into MPQC.

Library Functions

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