Package mpqc-devel

Development headers and libraries for mpqc

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.

General Commands
Command Description
sc-config The sc-config program is used to obtain information about MPQC's compile time...
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...
Library Functions
Library Function Description
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...
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_ALevelShift sc::ALevelShift
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_ARMCIMemoryGrp The ARMCIMemoryGrp concrete class provides an implementation of MsgMemoryGrp.
sc_AssignedKeyVal This class allows keyval associations to be set up by the program, rather than...
sc_AtomInfo The AtomInfo class provides information about atoms.
sc_AtomProximityColorizer sc::AtomProximityColorizer
sc_auto_vec The auto_vec class functions much like auto_ptr, except it contains references...
sc_AVLMap sc::AVLMap< K, T >
sc_AVLMap_iterator sc::AVLMap< K, T >::iterator
sc_AVLMapNode sc::AVLMapNode< K, T >
sc_AVLSet sc::AVLSet< K >
sc_AVLSet_iterator sc::AVLSet< K >::iterator
sc_Backtrack sc::Backtrack
sc_BasisFileSet sc::BasisFileSet
sc_BatchElectronDensity This a more highly optimized than ElectronDensity since everything is...
sc_BcastState This creates and forwards/retrieves data from either a BcastStateRecv or a...
sc_BcastStateInBin BcastStateBin reads a file in written by StateInBin on node 0 and broadcasts it...
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_BEMSolvent sc::BEMSolvent
sc_BEMSolventH sc::BEMSolventH
sc_BendSimpleCo The BendSimpleCo class describes an bend internal coordinate of a molecule.
sc_BFGSUpdate The DFPUpdate class is used to specify a Broyden, Fletcher, Goldfarb, and Shanno...
sc_BiggestContribs sc::BiggestContribs
sc_BitArrayLTri sc::BitArrayLTri
sc_BLevelShift sc::BLevelShift
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_canonical_aaaa If the shell loop structure has 8 fold symmetry, then this should be used as the...
sc_canonical_aabb If the shell loop structure has 2 fold symmetry between the first two indices...
sc_canonical_aabc If the shell loop structure has 2 fold symmetry between the first two indices...
sc_canonical_abcd If the shell loop structure has no symmetry, then this should be used as the...
sc_CartesianIter CartesianIter gives the ordering of the Cartesian functions within a shell for...
sc_CartesianIterCCA sc::CartesianIterCCA
sc_CartesianIterCints sc::CartesianIterCints
sc_CartesianIterV3 sc::CartesianIterV3
sc_CartMolecularCoor The CartMolecularCoor class implements Cartesian coordinates in a way suitable...
sc_CCAEnv The CCAEnv class handles embedded CCA frameworks.
sc_CharacterTable The CharacterTable class provides a workable character table for all of the...
sc_ClassDesc This class is used to contain information about classes.
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...
sc_Color sc::Color
sc_commbuf_struct sc::commbuf_struct
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_contribution sc::contribution
sc_Convergence The Convergence class is used by the optimizer to determine when an optimization...
sc_CorrelationTable The CorrelationTable class provides a correlation table between two point...
sc_CS2Sphere sc::CS2Sphere
sc_CSGrad34Qbtr sc::CSGrad34Qbtr
sc_CSGradErep12Qtr sc::CSGradErep12Qtr
sc_CSGradS2PDM sc::CSGradS2PDM
sc_Debugger The Debugger class describes what should be done when a catastrophic error...
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_der_centersv3_t sc::der_centersv3_t
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...
sc_DescribedClassProxy sc::DescribedClassProxy
sc_DescribedMemberDatum sc::DescribedMemberDatum< T, C >
sc_DFPUpdate The DFPUpdate class is used to specify a Davidson, Fletcher, and Powell hessian...
sc_DiagMolecularHessian DiagMolecularHessian is an implementation of MolecularHessian that returns a...
sc_DiagSCMatrix The SymmSCMatrix class is the abstract base class for diagonal double valued...
sc_DiagSCMatrixdouble sc::DiagSCMatrixdouble
sc_DIIS The DIIS class provides DIIS extrapolation.
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...
sc_distsize_t sc::distsize_t
sc_DistSymmSCMatrix sc::DistSymmSCMatrix
sc_EAVLMMap sc::EAVLMMap< K, T >
sc_EAVLMMap_iterator sc::EAVLMMap< K, T >::iterator
sc_EAVLMMapNode sc::EAVLMMapNode< K, T >
sc_Edge sc::Edge
sc_EFCOpt The EFCOpt class implements eigenvector following as described by Baker in J.
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...
sc_errno_exception errno_exception
sc_EulerMaclaurinRadialIntegrator An implementation of a radial integrator using the Euler-Maclaurin weights and...
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_FeatureNotImplemented This is thrown when an attempt is made to use a feature that is not yet...
sc_FileGrp The FileGrp abstract class provides a way of accessing distributed file in a...
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_FJT sc::FJT
sc_ForceLink This, together with ForceLinkBase, is used to force code for particular classes...
sc_ForceLinkBase This, together with ForceLink, is used to force code for particular classes to...
sc_FreeData sc::FreeData
sc_Function The Function class is an abstract base class that, given a set of coordinates...
sc_G96XFunctional Implements the Gill 1996 (G96) exchange functional.
sc_GaussianBasisSet The GaussianBasisSet class is used describe a basis set composed of atomic...
sc_GaussianBasisSet_ValueData This holds scratch data needed to compute basis function values.
sc_GaussianShell A Gaussian orbital shell.
sc_GaussLegendreAngularIntegrator An implementation of an angular integrator using the Gauss-Legendre weights and...
sc_GaussTriangleIntegrator sc::GaussTriangleIntegrator
sc_GBuild sc::GBuild< T >
sc_GDIISOpt sc::GDIISOpt
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_GPetite4 This class provides a generalized four index petite list.
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_GRTCints GRTCints is a specialization of Int2eCints that computes two-electron integrals...
sc_GSGeneralEffH sc::GSGeneralEffH
sc_GSHighSpinEffH sc::GSHighSpinEffH
sc_GuessMolecularHessian GuessMolecularHessian is an implementation of MolecularHessian that estimates...
sc_HCoreWfn sc::HCoreWfn
sc_HessianUpdate The HessianUpdate abstract class is used to specify a hessian update scheme.
sc_HSOSHF HSOSHF is a Hartree-Fock specialization of HSOSSCF.
sc_HSOSKS This provides a Kohn-Sham implementation for restricted-orbital high-spin...
sc_HSOSSCF The HSOSSCF class is a base for classes implementing a self-consistent procedure...
sc_HSOSV1Erep1Qtr sc::HSOSV1Erep1Qtr
sc_HypercubeGMI sc::HypercubeGMI
sc_HypercubeTopology sc::HypercubeTopology
sc_Identifier Identifier's are used to distinguish and order objects.
sc_Identity Identity gives objects a unique identity and ordering relationship relative to...
sc_IdentityTransform The IdentityTransform is a special case of NonlinearTransform were no...
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...
sc_Int1eV3 Int1eV3 is a class wrapper for the one body part of the C language IntV3...
sc_Int2eCCA Int2eCCA adapts CCA integrals components for use within SC.
sc_Int2eCints Int2eCints is an interface to various specializations of two-electron integral...
sc_Int2eV3 Int2eV3 is a class wrapper for the two body part of the C language IntV3...
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_Integral The Integral abstract class acts as a factory to provide objects that compute...
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_intlist_struct sc::intlist_struct
sc_intMessageGrp Uses integer message types to send and receive messages.
sc_IntMolecularCoor The IntMolecularCoor abstract class describes a molecule's coordinates in terms...
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_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_IPV2 sc::IPV2
sc_IrreducibleRepresentation The IrreducibleRepresentation class provides information associated with a...
sc_IsosurfaceGen sc::IsosurfaceGen
sc_ISphericalTransform This describes a solid harmonic to Cartesian transform.
sc_ISphericalTransformCCA sc::ISphericalTransformCCA
sc_ISphericalTransformCints sc::ISphericalTransformCints
sc_ISphericalTransformV3 sc::ISphericalTransformV3
sc_KeyVal The KeyVal class is designed to simplify the process of allowing a user to...
sc_KeyValValue sc::KeyValValue
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_KeyValValueRefDescribedClass sc::KeyValValueRefDescribedClass
sc_KeyValValuesize sc::KeyValValuesize
sc_KeyValValuestring sc::KeyValValuestring
sc_KeyValValueString sc::KeyValValueString
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_LineOpt The LineOpt abstract class is used to perform one dimensional optimizations.
sc_LinIPSimpleCo The LinIPSimpleCo class describes an in-plane component of a linear bend...
sc_LinOPSimpleCo The LinOPSimpleCo class describes an out-of-plane component of a linear bend...
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...
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_LSDACFunctional An abstract base class for local correlation functionals.
sc_LYPCFunctional Implements the Lee, Yang, and Parr functional.
sc_MachineTopology sc::MachineTopology
sc_mat3 sc::mat3
sc_mat4 sc::mat4
sc_Material sc::Material
sc_MaxIterExceeded This is thrown when an iterative algorithm attempts to use more iterations than...
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...
sc_MCSearch This performs line searches with cubic steps.
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...
sc_MemoryGrpBuf The MemoryGrpBuf class provides access to pieces of the global shared memory...
sc_MemoryIter sc::MemoryIter
sc_MessageGrp The MessageGrp abstract class provides a mechanism for moving data and objects...
sc_message_struct sc::message_struct
sc_MOIndexSpace Class MOIndexSpace describes a range of molecular orbitals or similar objects...
sc_MOIntsTransformFactory MOIntsTransformFactory is a factory that produces MOIntsTransform objects.
sc_MOLagrangian sc::MOLagrangian
sc_MolecularCoor The MolecularCoor abstract class describes the coordinate system used to...
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...
sc_MolecularFrequencies The MolecularFrequencies class is used to compute the molecular frequencies and...
sc_MolecularHessian MolecularHessian is an abstract class that computes a molecule's second...
sc_Molecule The Molecule class contains information about molecules.
sc_MoleculeColorizer sc::MoleculeColorizer
sc_MolEnergyConvergence sc::MolEnergyConvergence
sc_MolFreqAnimate sc::MolFreqAnimate
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...
sc_MPQC_CartesianIterCCA MPQC::CartesianIterCCA
sc_mPW91XFunctional Implements a modified 1991 Perdew-Wang exchange functional.
sc_msgbuf_struct sc::msgbuf_struct
sc_MsgMemoryGrp A MsgMemoryGrp that initializes its data using a messagegrp.
sc_MsgStateBufRecv The MsgStateBufRecv is an abstract base class that buffers objects sent through...
sc_MsgStateRecv The MsgStateRecv is an abstract base class that receives objects from nodes in a...
sc_MsgStateSend The MsgStateSend is an abstract base class that sends objects to nodes in a...
sc_MTMPIMemoryGrp This MemoryGrp class requires a MT-safe MPI implementation.
sc_NCAccResult This associates a result non-class datum with an accuracy.
sc_NCResult This is similar to Result, but can be used with non-class types.
sc_NElFunctional The NElFunctional computes the number of electrons.
sc_NewP86CFunctional sc::NewP86CFunctional
sc_NewtonOpt sc::NewtonOpt
sc_NonlinearTransform The NonlinearTransform class transforms between two nonlinear coordinate...
sc_NonreentrantUncappedTorusHoleShape sc::NonreentrantUncappedTorusHoleShape
sc_OneBody3IntOp sc::OneBody3IntOp
sc_OneBodyDerivInt OneBodyDerivInt is an abstract base class for objects that compute one body...
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...
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...
sc_OneBodyOneCenterInt OneBodyOneCenterInt is an abstract base class for objects that compute integrals...
sc_OneBodyOneCenterWrapper sc::OneBodyOneCenterWrapper
sc_OneBodySOInt sc::OneBodySOInt
sc_OneBodyWavefunction A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body...
sc_OOGLRender sc::OOGLRender
sc_Optimize The Optimize class is an abstract base class for classes that find the extreme...
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_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_PBECFunctional Implements the Perdew-Burke-Ernzerhof (PBE) correlation functional.
sc_PBEXFunctional Implements the Perdew-Burke-Ernzerhof (PBE) exchange functional.
sc_PetiteList sc::PetiteList
sc_point point
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_prim_pair_t sc::prim_pair_t
sc_ProcFileGrp The ProcFileGrp concrete class provides an implementation of FileGrp for a...
sc_ProcMemoryGrp The ProcMemoryGrp concrete class provides an implementation of MemoryGrp for a...
sc_ProcMessageGrp ProcMessageGrp provides a concrete specialization of MessageGrp that supports...
sc_ProcThreadGrp The ProcThreadGrp class privides a concrete thread group appropriate for an...
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...
sc_PumaThreadGrp The PumaThreadGrp class privides a concrete thread group appropriate for the...
sc_PW86XFunctional Implements the Perdew-Wang 1986 (PW86) Exchange functional.
sc_PW91CFunctional The Perdew-Wang 1991 correlation functional computes energies and densities...
sc_PW91XFunctional The Perdew-Wang 1991 exchange functional computes energies and densities using...
sc_PW92LCFunctional Implements the PW92 local (LSDA) correlation term.
sc_PZ81LCFunctional Implements the PZ81 local (LSDA) correlation functional.
sc_QNewtonOpt The QNewtonOpt implements a quasi-Newton optimization scheme.
sc_R12Amplitudes R12Amplitudes gives the amplitudes of some linear-R12-ansatz-related terms in...
sc_R12IntEval R12IntEval is the top-level class which computes intermediates occuring in...
sc_R12IntEvalInfo Class R12IntEvalInfo contains information necessary for R12 intermediate...
sc_R12IntsAcc R12IntsAcc accumulates transformed (MO) integrals stored as (ijxy) where i, j...
sc_R12IntsAcc_MemoryGrp sc::R12IntsAcc_MemoryGrp
sc_R12IntsAcc_MPIIOFile sc::R12IntsAcc_MPIIOFile
sc_R12IntsAcc_MPIIOFile_Ind sc::R12IntsAcc_MPIIOFile_Ind
sc_R12IntsAcc_MPIIOFile_PairBlkInfo sc::R12IntsAcc_MPIIOFile::PairBlkInfo
sc_R12IntsAcc_Node0File sc::R12IntsAcc_Node0File
sc_RadialAngularIntegrator An implementation of an integrator using any combination of a RadialIntegrator...
sc_RadialIntegrator An abstract base class for radial integrators.
sc_RangeLock sc::RangeLock
sc_RangeLockItem sc::RangeLockItem
sc_RDMAMemoryGrp The RDMAMemoryGrp abstract class specializes the MsgMemoryGrp class.
sc_ReadMolecularHessian ReadMolecularHessian is an implementation of MolecularHessian that reads the...
sc_RedundantCartesianIter RedundantCartesianIter objects loop through all possible combinations of a given...
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_RedundMolecularCoor The RedundMolecularCoor class provides a redundant set of simple internal...
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...
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...
sc_ResultInfo This is a base class for all of Compute's result types.
sc_SavableState Base class for objects that can save/restore state.
sc_SavableStateProxy Create a proxy for a SavableState object.
sc_ScaledTorsSimpleCo The ScaledTorsSimpleCo class describes an scaled torsion internal coordinate of...
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...
sc_SCElementOp2 The SCElementOp2 class is very similar to the SCElementOp class except that...
sc_SCElementOp3 The SCElementOp3 class is very similar to the SCElementOp class except that a...
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...
sc_SCExtrapData SCExtrapData hold the data to be extrapolated needed by...
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...
sc_SCFEnergy sc::SCFEnergy
sc_SCFormIO This utility class is used to print only on node 0 and to provide attractive...
sc_SCMatrix The SCMatrix class is the abstract base class for general double valued n by m...
sc_SCMatrix3 sc::SCMatrix3
sc_SCMatrixBlock SCMatrixBlock is the base clase for all types of blocks that comprise matrices...
sc_SCMatrixBlockIter The SCMatrixBlockIter class is used to described iterates that loop through the...
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_SCMatrixdouble sc::SCMatrixdouble
sc_SCMatrixJointSubblockIter sc::SCMatrixJointSubblockIter
sc_SCMatrixKit The SCMatrixKit abstract class acts as a factory for producing matrices.
sc_SCMatrixListSubblockIter sc::SCMatrixListSubblockIter
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_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...
sc_scprintf This class allows printf like output to put sent to an ostream.
sc_SCVector The SCVector class is the abstract base class for double valued vectors.
sc_SCVector3 sc::SCVector3
sc_SCVectordouble sc::SCVectordouble
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_SelfConsistentExtrapolation The SelfConsistentExtrapolation abstract class is used to iteratively solve...
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...
sc_ShmMemoryGrp The ShmMemoryGrp concrete class provides an implementation of MsgMemoryGrp.
sc_ShmMessageGrp The ShmMessageGrp class is an implementation of MessageGrp that allows multiple...
sc_SimpleCo The SimpleCo abstract class describes a simple internal coordinate of a...
sc_SlaterXFunctional Implements the Slater exchange functional.
sc_SO sc::SO
sc_SOBasis A SOBasis object describes the transformation from an atomic orbital basis to a...
sc_SO_block sc::SO_block
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...
sc_SOTransformShell SOTransformShell maintains a list of AO functions contribute to an SO function...
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...
sc_SpatialMOPairIter_neq SpatialMOPairIter_neq gives the ordering of pairs of spatial orbitals from...
sc_SphereShape sc::SphereShape
sc_SphericalTransform This is a base class for a container for a sparse Cartesian to solid harmonic...
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...
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_SSAccResult This associates a result datum with an accuracy.
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...
sc_StateSend StateSend is a concrete specialization of MsgStateSend that does the send part...
sc_StdDenFunctional The StdDenFunctional class is used to construct the standard density...
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...
sc_SumAccumH sc::SumAccumH
sc_SumDenFunctional The SumDenFunctional computes energies and densities using the a sum of energy...
sc_SumIntCoor SumIntCoor is used to construct linear combinations of internal coordinates.
sc_SumMolecularEnergy sc::SumMolecularEnergy
sc_SymmetryOperation The SymmetryOperation class provides a 3 by 3 matrix representation of a...
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...
sc_SymmSCMatrix2SCExtrapData sc::SymmSCMatrix2SCExtrapData
sc_SymmSCMatrix4SCExtrapData sc::SymmSCMatrix4SCExtrapData
sc_SymmSCMatrixdouble sc::SymmSCMatrixdouble
sc_SymmSCMatrixNSCExtrapData sc::SymmSCMatrixNSCExtrapData
sc_SymmSCMatrixSCExtrapData sc::SymmSCMatrixSCExtrapData
sc_SymmSCMatrixSCExtrapError sc::SymmSCMatrixSCExtrapError
sc_SymmTwoBodyIntIter sc::SymmTwoBodyIntIter
sc_SymRep The SymRep class provides an n dimensional matrix representation of a symmetry...
sc_SyscallFailed This is thrown when an system call fails with an errno.
sc_SystemException This is thrown when a system problem occurs.
sc_Taylor_Fjt_Eval Taylor_Fjt_Eval
sc_TaylorMolecularEnergy sc::TaylorMolecularEnergy
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_TestEffH sc::TestEffH
sc_Thread The Thread abstract class defines an interface which must be implemented by...
sc_ThreadGrp The ThreadGrp abstract class provides a means to manage separate threads of...
sc_ThreadLock The ThreadLock abstract class provides mutex locks to be used in conjunction...
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_Triangle sc::Triangle
sc_TriangleIntegrator sc::TriangleIntegrator
sc_TriangulatedImplicitSurface sc::TriangulatedImplicitSurface
sc_TriangulatedSurface sc::TriangulatedSurface
sc_TriangulatedSurfaceIntegrator sc::TriangulatedSurfaceIntegrator
sc_TriInterpCoef sc::TriInterpCoef
sc_TriInterpCoefKey sc::TriInterpCoefKey
sc_TwoBodyDerivInt This is an abstract base type for classes that compute integrals involving two...
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...
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...
sc_TwoBodyMOIntsTransform_123Inds sc::TwoBodyMOIntsTransform_123Inds
sc_TwoBodyMOIntsTransform_12Inds sc::TwoBodyMOIntsTransform_12Inds
sc_TwoBodyMOIntsTransform_13Inds sc::TwoBodyMOIntsTransform_13Inds
sc_TwoBodyMOIntsTransform_ijxy TwoBodyMOIntsTransform_ijxy computes (ij|xy) integrals using parallel...
sc_TwoBodyMOIntsTransform_ikjy TwoBodyMOIntsTransform_ikjy computes (ik|jy) integrals using parallel...
sc_TwoBodyMOIntsTransform_ixjy TwoBodyMOIntsTransform_ixjy computes (ix|jy) integrals using parallel...
sc_TwoBodyMOIntsTransform_MOSpaces Predefined enumerated type for the MO spaces.
sc_TwoBodySOInt sc::TwoBodySOInt
sc_TwoBodyThreeCenterDerivInt This is an abstract base type for classes that compute three centers integrals...
sc_TwoBodyThreeCenterInt This is an abstract base type for classes that compute integrals involving two...
sc_TwoBodyThreeCenterIntV3 This implements electron repulsion integrals involving three centers in the...
sc_TwoBodyTwoCenterDerivInt This is an abstract base type for classes that compute two centers integrals...
sc_TwoBodyTwoCenterInt This is an abstract base type for classes that compute integrals involving two...
sc_TwoBodyTwoCenterIntV3 This implements electron repulsion integrals involving two centers in the IntV3...
sc_type_info_key sc::type_info_key
sc_UHF This provides an unrestricted Hartree-Fock implementation.
sc_UKS This provides a Kohn-Sham implementation for unrestricted-orbital open-shell...
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...
sc_vec2 sc::vec2
sc_vec3 sc::vec3
sc_vec4 sc::vec4
sc_vertex vertex
sc_Vertex sc::Vertex
sc_vertices vertices
sc_Volume A Volume is a Function of three variables.
sc_VWN1LCFunctional The VWN1LCFunctional computes energies and densities using the VWN1 local...
sc_VWN2LCFunctional The VWN2LCFunctional computes energies and densities using the VWN2 local...
sc_VWN3LCFunctional The VWN3LCFunctional computes energies and densities using the VWN3 local...
sc_VWN4LCFunctional The VWN4LCFunctional computes energies and densities using the VWN4 local...
sc_VWN5LCFunctional The VWN5LCFunctional computes energies and densities using the VWN5 local...
sc_VWNLCFunctional An abstract base class from which the various VWN (Vosko, Wilk and Nusair) local...
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