3 Library functions

sc

• sc3-foxdot FoxDot Quark extension for SuperCollider
• 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_AccumH
• 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_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_app_info_t OpenSC application structure
• sc_Appearance
• sc_append_record Append a record to a file
• sc_ARMCIMemoryGrp The ARMCIMemoryGrp concrete class provides an implementation of MsgMemoryGrp.
• sc_asn1_decode Extract entries from an ASN.1 stream
• sc_asn1_encode Encode ASN.1 entries into a stream
• sc_asn1_entry OpenSC ASN1 entry structure
• sc_asn1_find_tag Find a tag in an ASN.1 stream
• sc_asn1_print_tags Print an ASN.1 stream to stdout
• sc_asn1_put_tag Construct an ASN.1 entry in a buffer
• sc_asn1_read_tag Extract a tag from an ASN.1 entry
• sc_asn1_skip_tag
• sc_asn1_verify_tag Verify validity of an ASN.1 tag
• 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_auto_vec The auto_vec class functions much like auto_ptr, except it contains references to arrays.
• sc_AVLMap
• sc_AVLMap_iterator
• sc_AVLMapNode
• sc_AVLSet
• sc_AVLSet_iterator
• sc_Backtrack
• sc_base64_decode Decode a base64 stream
• sc_base64_encode Encode a stream to base64
• 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_BEMSolvent
• 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 hessian update scheme.
• sc_BiggestContribs
• sc_BitArrayLTri
• sc_BLevelShift
• sc_BlockedDiagSCMatrix
• sc_BlockedSCElementOp
• sc_BlockedSCElementOp2
• sc_BlockedSCElementOp3
• sc_BlockedSCMatrix
• sc_BlockedSCMatrixKit
• sc_BlockedSCVector
• sc_BlockedSymmSCMatrix
• sc_BuildIntV3
• 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 the template argument to GPetite4.
• 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_card_ctl Send a control command to a card
• sc_card_t OpenSC card structure
• sc_card_valid Check if a card is valid
• sc_CartesianIter CartesianIter gives the ordering of the Cartesian functions within a shell for the particular integrals specialization.
• sc_CartesianIterCCA
• sc_CartesianIterCints
• sc_CartesianIterV3
• sc_CartMolecularCoor The CartMolecularCoor class implements Cartesian coordinates in a way suitable for use in geometry optimizations.
• sc_CCAEnv The CCAEnv class handles embedded CCA frameworks.
• sc_CharacterTable The CharacterTable class provides a workable character table for all of the non-cubic point groups.
• sc_check_sw Check return status from a card transaction
• 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 for closed-shell molecules.
• sc_Color
• sc_commbuf_struct
• sc_Compute The Compute class provides a means of keeping results up to date.
• sc_connect_card Connect to smart card in reader
• sc_ConnollyShape DiscreteConnollyShape and ConnollyShape should produce the same result.
• sc_contribution
• sc_Convergence The Convergence class is used by the optimizer to determine when an optimization is converged.
• sc_copy_asn1_entry Copy an ASN.1 entry
• sc_CorrelationTable The CorrelationTable class provides a correlation table between two point groups.
• sc_create_file Create a file object
• sc_CS2Sphere
• sc_CSGrad34Qbtr
• sc_CSGradErep12Qtr
• sc_CSGradS2PDM
• sc_Debugger The Debugger class describes what should be done when a catastrophic error causes unexpected program termination.
• sc_delete_file Delete a file
• sc_delete_record Delete a record from a file
• sc_DenFunctional An abstract base class for density functionals.
• sc_DenIntegrator An abstract base class for integrating the electron density.
• sc_DensityColorizer
• sc_der_centersv3_t
• sc_der_clear Clear DER structure
• sc_der_copy Copy a DER structure
• 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_DescribedMemberDatum
• sc_detect_card_presence Detect presence of smart card in a reader
• sc_DFPUpdate The DFPUpdate class is used to specify a Davidson, Fletcher, and Powell hessian update scheme.
• 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_DIIS The DIIS class provides DIIS extrapolation.
• sc_DipoleData
• sc_DipoleIntV3
• sc_disconnect_card Disconnect from a smart card
• sc_DiscreteConnollyShape DiscreteConnollyShape and ConnollyShape should produce the same result.
• sc_DistDiagSCMatrix
• sc_DistSCMatrix
• sc_DistSCMatrixKit The DistSCMatrixKit produces matrices that work in a many processor environment.
• sc_DistSCMatrixListSubblockIter
• 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_DistShellPairR12 Distributes shell pairs either statically or dynamically.
• sc_distsize_t
• sc_DistSymmSCMatrix
• sc_EAVLMMap
• sc_EAVLMMap_iterator
• sc_EAVLMMapNode
• sc_Edge
• sc_EFCOpt The EFCOpt class implements eigenvector following as described by Baker in J.
• sc_EfieldDotVectorData
• sc_EfieldDotVectorIntV3
• sc_ElectronDensity This is a Volume that computer the electron density.
• sc_enum_apps Enumerate the applications on a card
• sc_EriCints EriCints is a specialization of Int2eCints that computes electron repulsion integrals.
• sc_establish_context Establish an OpenSC context
• 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_ExtentData
• sc_FeatureNotImplemented This is thrown when an attempt is made to use a feature that is not yet implemented.
• sc_file OpenSC file struct
• sc_file_dup Duplicate a file object
• sc_file_free Free file object
• sc_file_new Create a file object
• sc_file_t OpenSC file structure
• 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_find_app_by_aid Find an application on a card
• sc_find_pkcs15_app Find a PKCS#15 application on a card
• sc_FinDispMolecularHessian Computes the molecular hessian by finite displacements of gradients.
• sc_FJT
• 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_format_apdu Populate an APDU structure
• sc_format_asn1_entry Fill in an ASN.1 entry structure
• sc_free_apps Free application list
• 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_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_GaussLegendreAngularIntegrator An implementation of an angular integrator using the Gauss-Legendre weights and grid points.
• sc_GaussTriangleIntegrator
• sc_GBuild
• sc_GDIISOpt
• sc_GenPetite4 This class is an abstract base to a generalized four index petite list.
• sc_get_cache_dir Get the OpenSC cache directory
• sc_get_challenge Request a challenge from a card
• sc_get_data Get a primitive data object from a card
• sc_GetLongOpt
• sc_GlobalCounter
• sc_GlobalMsgIter
• sc_GPetite4 This class provides a generalized four index petite list.
• sc_GradDensityColorizer
• sc_GrpArithmeticAndReduce
• sc_GrpArithmeticOrReduce
• sc_GrpArithmeticXOrReduce
• sc_GrpFunctionReduce
• sc_GrpMaxReduce
• sc_GrpMinReduce
• sc_GrpProductReduce
• sc_GrpReduce
• sc_GrpSumReduce
• sc_GRTCints GRTCints is a specialization of Int2eCints that computes two-electron integrals specific to linear R12 methods.
• sc_GSGeneralEffH
• sc_GSHighSpinEffH
• sc_GuessMolecularHessian GuessMolecularHessian is an implementation of MolecularHessian that estimates the hessian based on the internal coordinates.
• sc_HCoreWfn
• sc_HessianUpdate The HessianUpdate abstract class is used to specify a hessian update scheme.
• sc_HSOSHF HSOSHF is a Hartree-Fock specialization of HSOSSCF.
• sc_HSOSKS This provides a Kohn-Sham implementation for restricted-orbital high-spin open-shell systems.
• sc_HSOSSCF The HSOSSCF class is a base for classes implementing a self-consistent procedure for high-spin open-shell molecules.
• sc_HSOSV1Erep1Qtr
• sc_HypercubeGMI
• sc_HypercubeTopology
• sc_Identifier Identifier's are used to distinguish and order objects.
• sc_Identity Identity gives objects a unique identity and ordering relationship relative to all other objects.
• sc_IdentityTransform The IdentityTransform is a special case of NonlinearTransform were no transformation takes place.
• sc_ImplicitSurfacePolygonizer
• sc_InputError This is thrown when invalid input is provided.
• sc_Int1eCCA Int1eCCA adapts CCA integrals components for use within SC.
• sc_Int1eCints Int1eCints is used by OneBodyIntCints and OneBodyDerivIntCints to implement IntegralCints.
• sc_Int1eV3 Int1eV3 is a class wrapper for the one body part of the C language IntV3 library.
• sc_Int2eCCA Int2eCCA adapts CCA integrals components for use within SC.
• sc_Int2eCints Int2eCints is an interface to various specializations of two-electron integral evaluators implemented in Cints.
• sc_Int2eV3 Int2eV3 is a class wrapper for the two body part of the C language IntV3 library.
• sc_Int2eV3_store_list
• sc_IntCoor The IntCoor abstract class describes an internal coordinate of a molecule.
• sc_IntCoorGen IntCoorGen generates a set of simple internal coordinates for a molecule.
• sc_Integral The Integral abstract class acts as a factory to provide objects that compute one and two electron integrals.
• sc_IntegralCCA IntegralCCA provides an SC client for CCA IntegralEvaluator components.
• sc_IntegralCints IntegralCints computes integrals between Gaussian basis functions.
• sc_IntegralKey
• sc_IntegralLink
• sc_IntegralStorer
• sc_IntegralV3 IntegralV3 computes integrals between Gaussian basis functions.
• sc_IntegrationWeight An abstract base class for computing grid weights.
• sc_intlist_struct
• sc_intMessageGrp Uses integer message types to send and receive messages.
• sc_IntMolecularCoor The IntMolecularCoor abstract class describes a molecule's coordinates in terms of internal coordinates.
• sc_IntV3Arraydouble2
• sc_IntV3Arraydouble3
• sc_IntV3Arraydoublep2
• sc_IntV3Arraydoublep3
• sc_IntV3Arraydoublep4
• sc_IntV3Arrayint3
• sc_IntV3Arrayint4
• sc_ip_cwk_stack_struct
• sc_ip_keyword_tree_list_struct
• sc_ip_keyword_tree_struct
• sc_ip_string_list_struct
• sc_IPV2
• sc_IrreducibleRepresentation The IrreducibleRepresentation class provides information associated with a particular irreducible representation of a point group.
• sc_IsosurfaceGen
• sc_ISphericalTransform This describes a solid harmonic to Cartesian transform.
• sc_ISphericalTransformCCA
• sc_ISphericalTransformCints
• sc_ISphericalTransformV3
• sc_KeyVal The KeyVal class is designed to simplify the process of allowing a user to specify keyword/value associations to a C++ program.
• sc_KeyValValue
• sc_KeyValValueboolean
• sc_KeyValValuechar
• sc_KeyValValuedouble
• sc_KeyValValuefloat
• sc_KeyValValueint
• sc_KeyValValuepchar
• sc_KeyValValueRefDescribedClass
• sc_KeyValValuesize
• sc_KeyValValueString
• sc_KeyValValuestring
• sc_LebedevLaikovIntegrator An implementation of a Lebedev angular integrator.
• sc_LevelShift
• sc_LibintStaticInterface
• sc_Libr12StaticInterface
• sc_LimitExceeded This is thrown when a limit is exceeded.
• sc_LineOpt The LineOpt abstract class is used to perform one dimensional optimizations.
• sc_LinIPSimpleCo The LinIPSimpleCo class describes an in-plane component of a linear bend internal coordinate of a molecule.
• sc_LinOPSimpleCo The LinOPSimpleCo class describes an out-of-plane component of a linear bend internal coordinate of a molecule.
• sc_list_files List files
• sc_LocalCLHFContribution
• sc_LocalCLHFEnergyContribution
• sc_LocalCLHFGradContribution
• sc_LocalCLKSContribution
• sc_LocalCLKSEnergyContribution
• sc_LocalDiagSCMatrix
• sc_LocalGBuild
• sc_LocalHSOSKSContribution
• sc_LocalHSOSKSEnergyContribution
• sc_LocalLBGBuild
• sc_LocalOSSContribution
• sc_LocalOSSEnergyContribution
• sc_LocalOSSGradContribution
• sc_LocalSCMatrix
• sc_LocalSCMatrixKit The LocalSCMatrixKit produces matrices that work in a single processor environment.
• sc_LocalSCVector
• sc_LocalSymmSCMatrix
• sc_LocalTBGrad
• sc_LocalTCContribution
• sc_LocalTCEnergyContribution
• sc_LocalTCGradContribution
• sc_LocalUHFContribution
• sc_LocalUHFEnergyContribution
• sc_LocalUHFGradContribution
• sc_LocalUKSContribution
• sc_LocalUKSEnergyContribution
• sc_lock Lock a card for exclusive use
• sc_LSDACFunctional An abstract base class for local correlation functionals.
• sc_LYPCFunctional Implements the Lee, Yang, and Parr functional.
• sc_MachineTopology
• sc_make_cache_dir Create the OpenSC cache directory
• sc_mat3
• sc_mat4
• sc_Material
• sc_MaxIterExceeded This is thrown when an iterative algorithm attempts to use more iterations than allowed.
• sc_MBPT2 The MBPT2 class implements several second-order perturbation theory methods.
• sc_MBPT2_R12 The MBPT2_R12 class implements several linear R12 second-order perturbation theory methods.
• sc_MCSearch This performs line searches with cubic steps.
• sc_MemAllocFailed This is thrown when a memory allocation fails.
• sc_MemoryDataRequest
• sc_MemoryDataRequestQueue
• sc_MemoryGrp The MemoryGrp abstract class provides a way of accessing distributed memory in a parallel machine.
• sc_MemoryGrpBuf The MemoryGrpBuf class provides access to pieces of the global shared memory that have been obtained with MemoryGrp.
• sc_MemoryIter
• sc_message_struct
• sc_MessageGrp The MessageGrp abstract class provides a mechanism for moving data and objects between nodes in a parallel machine.
• sc_MOIndexSpace Class MOIndexSpace describes a range of molecular orbitals or similar objects that are linear combinations of basis functions (e.g.
• sc_MOIntsTransformFactory MOIntsTransformFactory is a factory that produces MOIntsTransform objects.
• sc_MOLagrangian
• sc_MolecularCoor The MolecularCoor abstract class describes the coordinate system used to describe a molecule.
• sc_MolecularEnergy The MolecularEnergy abstract class inherits from the Function class.
• sc_MolecularFormula The MolecularFormula class is used to calculate the molecular formula of a Molecule.
• sc_MolecularFrequencies The MolecularFrequencies class is used to compute the molecular frequencies and thermodynamic information.
• sc_MolecularHessian MolecularHessian is an abstract class that computes a molecule's second derivatives of the energy with respect to changes in the nuclear coordinates.
• sc_Molecule The Molecule class contains information about molecules.
• sc_MoleculeColorizer
• sc_MolEnergyConvergence
• sc_MolFreqAnimate
• sc_MOPairIter MOPairIter gives the ordering of orbital pairs.
• sc_MOPairIterFactory This class produces MOPairIter objects.
• sc_MP2BasisExtrap
• sc_MP2R12Energy Class MP2R12Energy is the object that computes and maintains MP2-R12 energies.
• sc_MPIMessageGrp The MPIMessageGrp class is an concrete implementation of MessageGrp that uses the MPI 1 library.
• sc_mPW91XFunctional Implements a modified 1991 Perdew-Wang exchange functional.
• sc_msgbuf_struct
• sc_MsgMemoryGrp A MsgMemoryGrp that initializes its data using a messagegrp.
• sc_MsgStateBufRecv The MsgStateBufRecv is an abstract base class that buffers objects sent through a MessageGrp.
• sc_MsgStateRecv The MsgStateRecv is an abstract base class that receives objects from nodes in a MessageGrp.
• sc_MsgStateSend The MsgStateSend is an abstract base class that sends objects to nodes in a MessageGrp.
• sc_MTMPIMemoryGrp This MemoryGrp class requires a MT-safe MPI implementation.
• sc_NCAccResult This associates a result non-class datum with an accuracy.
• sc_NCResult This is similar to Result, but can be used with non-class types.
• sc_NElFunctional The NElFunctional computes the number of electrons.
• sc_NewP86CFunctional
• sc_NewtonOpt
• sc_NonlinearTransform The NonlinearTransform class transforms between two nonlinear coordinate systems.
• sc_NonreentrantUncappedTorusHoleShape
• sc_OneBody3IntOp
• sc_OneBodyDerivInt OneBodyDerivInt is an abstract base class for objects that compute one body derivative integrals.
• sc_OneBodyDerivIntCCA This implements one body derivative integrals.
• sc_OneBodyDerivIntV3 This implements one body derivative integrals in the IntV3 library.
• sc_OneBodyInt OneBodyInt is an abstract base class for objects that compute integrals between two basis functions.
• sc_OneBodyIntCCA This implements one body integrals through the CCA interface.
• sc_OneBodyIntCints This implements most one body integrals in the Cints library.
• sc_OneBodyIntIter
• sc_OneBodyIntOp
• sc_OneBodyIntV3 This implements most one body integrals in the IntV3 library.
• sc_OneBodyOneCenterDerivInt OneBodyOneCenterDerivInt is an abstract base class for objects that compute one body derivative integrals on a single center.
• sc_OneBodyOneCenterInt OneBodyOneCenterInt is an abstract base class for objects that compute integrals between two basis functions.
• sc_OneBodyOneCenterWrapper
• sc_OneBodySOInt
• sc_OneBodyWavefunction A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem.
• sc_OOGLRender
• sc_Optimize The Optimize class is an abstract base class for classes that find the extreme points of Function's.
• sc_Orbital
• sc_OSSHF
• sc_OSSSCF
• sc_OutSimpleCo
• sc_OverlapOrthog This class computes the orthogonalizing transform for a basis set.
• sc_P86CFunctional Implements the Perdew 1986 (P86) correlation functional.
• sc_ParallelRegionTimer
• sc_Parameter
• sc_ParentClass Gives one parent class of a class.
• sc_ParentClasses Gives a list of parent classes of a class.
• sc_ParsedKeyVal Converts textual information into keyword/value assocations.
• sc_PBECFunctional Implements the Perdew-Burke-Ernzerhof (PBE) correlation functional.
• sc_PBEXFunctional Implements the Perdew-Burke-Ernzerhof (PBE) exchange functional.
• sc_PetiteList
• sc_pkcs15_compute_signature compute digitial signature
• sc_PointChargeData
• sc_PointChargeIntV3
• sc_PointGroup The PointGroup class is really a place holder for a CharacterTable.
• sc_PointInputData Contains data needed at each point by a DenFunctional.
• sc_PointInputData_SpinData
• sc_PointOutputData Contains data generated at each point by a DenFunctional.
• sc_Pool
• sc_PoolData
• sc_PowellUpdate The PowellUpdate class is used to specify a Powell hessian update.
• sc_PrefixKeyVal PrefixKeyVal is a KeyVal that searches a different KeyVal using modified keys.
• sc_prim_pair_t
• sc_PrimPairsCints PrimPairsCints contains primitive pair data.
• sc_ProcFileGrp The ProcFileGrp concrete class provides an implementation of FileGrp for a single processor.
• sc_ProcMemoryGrp The ProcMemoryGrp concrete class provides an implementation of MemoryGrp for a single processor.
• sc_ProcMessageGrp ProcMessageGrp provides a concrete specialization of MessageGrp that supports only one node.
• sc_ProcThreadGrp The ProcThreadGrp class privides a concrete thread group appropriate for an environment where there is only one thread.
• sc_ProgrammingError This is thrown when a situations arises that should be impossible.
• sc_PsiCCSD PsiCCSD is a concrete implementation of Psi CCSD wave function.
• sc_PsiCCSD_T PsiCCSD_T is a concrete implementation of Psi CCSD(T) wave function.
• sc_PsiCLHF PsiCLHF is a concrete implementation of Psi RHF wave function.
• sc_PsiEffH
• sc_PsiExEnv PsiExEnv specifies a Psi calculation.
• sc_PsiFile11 PsiFile11 is a Psi gradient file.
• sc_PsiHSOSHF PsiHSOSHF is a concrete implementation of Psi ROHF wave function.
• sc_PsiInput PsiInput is a Psi input file.
• sc_PsiSCF PsiSCF is an abstract base for all Psi SCF wave functions.
• sc_PsiUHF PsiUHF is a concrete implementation of Psi UHF wave function.
• sc_PsiWavefunction PsiWavefunction is an abstract base for all Psi wave functions.
• sc_PthreadThreadGrp The PthreadThreadGrp class privides a concrete thread group appropriate for an environment where pthreads is available.
• sc_PumaThreadGrp The PumaThreadGrp class privides a concrete thread group appropriate for the intel teraflops machine.
• sc_put_data Store a primitive data object on a card
• sc_PW86XFunctional Implements the Perdew-Wang 1986 (PW86) Exchange functional.
• sc_PW91CFunctional The Perdew-Wang 1991 correlation functional computes energies and densities using the designated local correlation functional.
• sc_PW91XFunctional The Perdew-Wang 1991 exchange functional computes energies and densities using the designated local correlation functional.
• sc_PW92LCFunctional Implements the PW92 local (LSDA) correlation term.
• sc_PZ81LCFunctional Implements the PZ81 local (LSDA) correlation functional.
• sc_QNewtonOpt The QNewtonOpt implements a quasi-Newton optimization scheme.
• sc_R12Amplitudes R12Amplitudes gives the amplitudes of some linear-R12-ansatz-related terms in wave function.
• sc_R12IntEval R12IntEval is the top-level class which computes intermediates occuring in linear R12 theories.
• sc_R12IntEval_abs_A Class R12IntEval_abs_A evaluates R12 intermediates for the auxiliary-basis part of the two-basis MP2-R12 theory in standard approximations A and A'.
• sc_R12IntEval_sbs_A Class R12IntEval_sbs_A evaluates R12 intermediates for one-basis or the small-basis part of the two-basis MP2-R12 theory in standard approximations A and A'.
• sc_R12IntEvalInfo Class R12IntEvalInfo contains information necessary for R12 intermediate evaluators.
• sc_R12IntsAcc R12IntsAcc accumulates transformed (MO) integrals stored as (ijxy) where i, j, x, and, y lie in spaces I, J, X, and Y, respectively.
• sc_R12IntsAcc_MemoryGrp
• sc_R12IntsAcc_MPIIOFile
• sc_R12IntsAcc_MPIIOFile_Ind
• sc_R12IntsAcc_MPIIOFile_PairBlkInfo
• sc_R12IntsAcc_Node0File
• sc_RadialAngularIntegrator An implementation of an integrator using any combination of a RadialIntegrator and an AngularIntegrator.
• sc_RadialIntegrator An abstract base class for radial integrators.
• sc_RangeLock
• sc_RangeLockItem
• sc_RDMAMemoryGrp The RDMAMemoryGrp abstract class specializes the MsgMemoryGrp class.
• sc_read_binary Read a file
• sc_read_record Read a record from a file
• sc_ReadMolecularHessian ReadMolecularHessian is an implementation of MolecularHessian that reads the hessian from a file.
• sc_RedundantCartesianIter RedundantCartesianIter objects loop through all possible combinations of a given number of axes.
• sc_RedundantCartesianIterCCA
• sc_RedundantCartesianIterCints
• sc_RedundantCartesianIterV3
• sc_RedundantCartesianSubIter Like RedundantCartesianIter, except a, b, and c are fixed to a given value.
• sc_RedundantCartesianSubIterCCA
• sc_RedundantCartesianSubIterCints
• sc_RedundantCartesianSubIterV3
• sc_RedundMolecularCoor The RedundMolecularCoor class provides a redundant set of simple internal coordinates.
• sc_ReentrantUncappedTorusHoleShape
• sc_Ref A template class that maintains references counts.
• sc_RefBase Provides a few utility routines common to all Ref template instantiations.
• sc_RefCount The base class for all reference counted objects.
• sc_RefDiagSCMatrix The RefDiagSCMatrix class is a smart pointer to an DiagSCMatrix specialization.
• sc_RefSCDimension The RefSCDimension class is a smart pointer to an SCDimension specialization.
• sc_RefSCMatrix The RefSCMatrix class is a smart pointer to an SCMatrix specialization.
• sc_RefSCVector The RefSCVector class is a smart pointer to an SCVector specialization.
• sc_RefSymmSCMatrix The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization.
• sc_RegionTimer The RegionTimer class is used to record the time spent in a section of code.
• sc_release_context Release an OpenSC context
• sc_Render
• sc_RenderedBallMolecule
• sc_RenderedMolecularSurface
• sc_RenderedMolecule
• sc_RenderedObject
• sc_RenderedObjectSet
• sc_RenderedPolygons
• sc_RenderedPolylines
• sc_RenderedSphere
• sc_RenderedStickMolecule
• sc_ReplDiagSCMatrix
• sc_ReplSCMatrix
• sc_ReplSCMatrixKit The ReplSCMatrixKit produces matrices that work in a many processor environment.
• sc_ReplSCMatrixListSubblockIter
• sc_ReplSCVector
• sc_ReplSymmSCMatrix
• sc_Result Result are members of Compute specializations that keep track of whether or not a particular result should be computed or if it has already been computed.
• sc_ResultInfo This is a base class for all of Compute's result types.
• sc_SavableState Base class for objects that can save/restore state.
• sc_SavableStateProxy Create a proxy for a SavableState object.
• sc_ScaledTorsSimpleCo The ScaledTorsSimpleCo class describes an scaled torsion internal coordinate of a molecule.
• sc_SCBlockInfo SCBlockInfo contains blocking information for the SCDimension class.
• sc_SCDestructiveElementProduct
• sc_SCDimension The SCDimension class is used to determine the size and blocking of matrices.
• sc_SCElementAccumulateDiagSCMatrix
• sc_SCElementAccumulateSCMatrix
• sc_SCElementAccumulateSCVector
• sc_SCElementAccumulateSymmSCMatrix
• sc_SCElementAssign
• sc_SCElementDot
• sc_SCElementInvert
• sc_SCElementKNorm Computed k-norm of matrix.
• sc_SCElementMaxAbs
• sc_SCElementMinAbs
• sc_SCElementOp Objects of class SCElementOp are used to perform operations on the elements of matrices.
• sc_SCElementOp2 The SCElementOp2 class is very similar to the SCElementOp class except that pairs of blocks are treated simultaneously.
• sc_SCElementOp3 The SCElementOp3 class is very similar to the SCElementOp class except that a triplet of blocks is treated simultaneously.
• sc_SCElementRandomize
• sc_SCElementScalarProduct
• sc_SCElementScale
• sc_SCElementScaleDiagonal
• sc_SCElementShiftDiagonal
• sc_SCElementSquareRoot
• sc_SCElementSumAbs
• sc_SCException This is a std::exception specialization that records information about where an exception took place.
• sc_SCExtrapData SCExtrapData hold the data to be extrapolated needed by SelfConsistentExtrapolation.
• sc_SCExtrapError SCExtrapError holds the error data needed by SelfConsistentExtrapolation.
• sc_SCF The SCF class is the base for all classes that use a self-consistent field procedure to solve an effective one body problem.
• sc_SCFEnergy
• sc_SCFormIO This utility class is used to print only on node 0 and to provide attractive indentation of output.
• sc_SCMatrix The SCMatrix class is the abstract base class for general double valued n by m matrices.