section 3 · Library functions 📚

178720 pages · page 633 of 894

all 3 (100762)33ssl (6156)3B (42)3G (1100)3I (51)3LIBIIO (1)3NCARG (834)3OpenMPI (1)3PVM (71)3Sympa (164)3U (96)3WN (5)3alc (212)3alleg4 (923)3alleg5 (1063)3am (31)3ast (63)3attr (4)3avr (983)3bobcat (143)3brotli (4)3bsd (239)3caca (346)3cl (1)3clc (322)3cocci (1)3coin2 (588)3coin3 (753)3coin4 (918)3compat (22)3const (18)3ctype (1)3curses (18)3cvc (2)3cxx (1060)3debug (15)3edit (1)3em (198)3embree3 (113)3embree4 (127)3erl (623)3f (128)3form (106)3freebsd (1)3fun (1)3gl (467)3gle (14)3go (1)3guile (1)3gv (7)3hal (49)3head (3)3http (66)3itcl (17)3itk (6)3iv (354)3iwidget (52)3java (1)3libmawk (10)3libunwind (29)3lua (13)3m17n (257)3m_cli2 (8)3menu (88)3monocypher (73)3nas (130)3ncurses (703)3nx (5)3o (437)3ossl (6166)3ossp (2)3p (882)3pcap (75)3perl (820)3pg13 (68)3pg14 (72)3pg15 (72)3pg16 (72)3pg17 (72)3pg18 (72)3php (1)3plplot (175)3pm (34259)3pmc (296)3posix (882)3pub (150)3python (1)3qt (832)3r (1)3readline (2)3rheolef (13)3rtapi (66)3ruby (1)3scm (459)3sharp (1)3so (8)3ssl (6930)3stap (807)3str (19)3supp (19)3t (35)3tcl (1477)3tcllib (1)3tclx (25)3tiff (60)3tk (513)3tls (13)3trf (28)3ts (239)3type (466)3valkey (395)3visa (2)3x (1069)

S (continued)

sc_LocalUKSContribution(3)✨
sc_LocalUKSEnergyContribution(3)✨
sc_LSDACFunctional(3)An abstract base class for local correlation functionals.✨
sc_LYPCFunctional(3)Implements the Lee, Yang, and Parr functional.✨
sc_MachineTopology(3)✨
sc_mat3(3)✨
sc_mat4(3)✨
sc_Material(3)✨
sc_MaxIterExceeded(3)This is thrown when an iterative algorithm attempts to use more iterations than allowed.✨
sc_MBPT2(3)The MBPT2 class implements several second-order perturbation theory methods.✨
sc_MBPT2_R12(3)The MBPT2_R12 class implements several linear R12 second-order perturbation theory methods.✨
sc_MCSearch(3)This performs line searches with cubic steps.✨
sc_MemAllocFailed(3)This is thrown when a memory allocation fails.✨
sc_MemoryDataRequest(3)✨
sc_MemoryDataRequestQueue(3)✨
sc_MemoryGrp(3)The MemoryGrp abstract class provides a way of accessing distributed memory in a parallel machine.✨
sc_MemoryGrpBuf(3)The MemoryGrpBuf class provides access to pieces of the global shared memory that have been obtained with MemoryGrp.✨
sc_MemoryIter(3)✨
sc_message_struct(3)✨
sc_MessageGrp(3)The MessageGrp abstract class provides a mechanism for moving data and objects between nodes in a parallel machine.✨
sc_MOIndexSpace(3)Class MOIndexSpace describes a range of molecular orbitals or similar objects that are linear combinations of basis functions (e.g.✨
sc_MOIntsTransformFactory(3)MOIntsTransformFactory is a factory that produces MOIntsTransform objects.✨
sc_MOLagrangian(3)✨
sc_MolecularCoor(3)The MolecularCoor abstract class describes the coordinate system used to describe a molecule.✨
sc_MolecularEnergy(3)The MolecularEnergy abstract class inherits from the Function class.✨
sc_MolecularFormula(3)The MolecularFormula class is used to calculate the molecular formula of a Molecule.✨
sc_MolecularFrequencies(3)The MolecularFrequencies class is used to compute the molecular frequencies and thermodynamic information.✨
sc_MolecularHessian(3)MolecularHessian is an abstract class that computes a molecule's second derivatives of the energy with respect to changes in the nuclear coordinates.✨
sc_Molecule(3)The Molecule class contains information about molecules.✨
sc_MoleculeColorizer(3)✨
sc_MolEnergyConvergence(3)✨
sc_MolFreqAnimate(3)✨
sc_MOPairIter(3)MOPairIter gives the ordering of orbital pairs.✨
sc_MOPairIterFactory(3)This class produces MOPairIter objects.✨
sc_MP2BasisExtrap(3)✨
sc_MP2R12Energy(3)Class MP2R12Energy is the object that computes and maintains MP2-R12 energies.✨
sc_MPIMessageGrp(3)The MPIMessageGrp class is an concrete implementation of MessageGrp that uses the MPI 1 library.✨
sc_MPQC_CartesianIterCCA(3)✨
sc_mPW91XFunctional(3)Implements a modified 1991 Perdew-Wang exchange functional.✨
sc_msgbuf_struct(3)✨
sc_MsgMemoryGrp(3)A MsgMemoryGrp that initializes its data using a messagegrp.✨
sc_MsgStateBufRecv(3)The MsgStateBufRecv is an abstract base class that buffers objects sent through a MessageGrp.✨
sc_MsgStateRecv(3)The MsgStateRecv is an abstract base class that receives objects from nodes in a MessageGrp.✨
sc_MsgStateSend(3)The MsgStateSend is an abstract base class that sends objects to nodes in a MessageGrp.✨
sc_MTMPIMemoryGrp(3)This MemoryGrp class requires a MT-safe MPI implementation.✨
sc_NCAccResult(3)This associates a result non-class datum with an accuracy.✨
sc_NCResult(3)This is similar to Result, but can be used with non- class types.✨
sc_NElFunctional(3)The NElFunctional computes the number of electrons.✨
sc_NewP86CFunctional(3)✨
sc_NewtonOpt(3)✨
sc_NonlinearTransform(3)The NonlinearTransform class transforms between two nonlinear coordinate systems.✨
sc_NonreentrantUncappedTorusHoleShape(3)✨
sc_OneBody3IntOp(3)✨
sc_OneBodyDerivInt(3)OneBodyDerivInt is an abstract base class for objects that compute one body derivative integrals.✨
sc_OneBodyDerivIntCCA(3)This implements one body derivative integrals.✨
sc_OneBodyDerivIntV3(3)This implements one body derivative integrals in the IntV3 library.✨
sc_OneBodyInt(3)OneBodyInt is an abstract base class for objects that compute integrals between two basis functions.✨
sc_OneBodyIntCCA(3)This implements one body integrals through the CCA interface.✨
sc_OneBodyIntCints(3)This implements most one body integrals in the Cints library.✨
sc_OneBodyIntIter(3)✨
sc_OneBodyIntOp(3)✨
sc_OneBodyIntV3(3)This implements most one body integrals in the IntV3 library.✨
sc_OneBodyOneCenterDerivInt(3)OneBodyOneCenterDerivInt is an abstract base class for objects that compute one body derivative integrals on a single center.✨
sc_OneBodyOneCenterInt(3)OneBodyOneCenterInt is an abstract base class for objects that compute integrals between two basis functions.✨
sc_OneBodyOneCenterWrapper(3)✨
sc_OneBodySOInt(3)✨
sc_OneBodyWavefunction(3)A OneBodyWavefunction is a MolecularEnergy that solves an effective one-body problem.✨
sc_OOGLRender(3)✨
sc_Optimize(3)The Optimize class is an abstract base class for classes that find the extreme points of Function's.✨
sc_Orbital(3)✨
sc_OSSHF(3)✨
sc_OSSSCF(3)✨
sc_OutSimpleCo(3)✨
sc_OverlapOrthog(3)This class computes the orthogonalizing transform for a basis set.✨
sc_P86CFunctional(3)Implements the Perdew 1986 (P86) correlation functional.✨
sc_ParallelRegionTimer(3)✨
sc_Parameter(3)✨
sc_ParentClass(3)Gives one parent class of a class.✨
sc_ParentClasses(3)Gives a list of parent classes of a class.✨
sc_ParsedKeyVal(3)Converts textual information into keyword/value assocations.✨
sc_PBECFunctional(3)Implements the Perdew-Burke-Ernzerhof (PBE) correlation functional.✨
sc_PBEXFunctional(3)Implements the Perdew-Burke-Ernzerhof (PBE) exchange functional.✨
sc_PetiteList(3)✨
sc_point(3)✨
sc_PointChargeData(3)✨
sc_PointChargeIntV3(3)✨
sc_PointGroup(3)The PointGroup class is really a place holder for a CharacterTable.✨
sc_PointInputData(3)Contains data needed at each point by a DenFunctional.✨
sc_PointInputData_SpinData(3)✨
sc_PointOutputData(3)Contains data generated at each point by a DenFunctional.✨
sc_Pool(3)✨
sc_PoolData(3)✨
sc_PowellUpdate(3)The PowellUpdate class is used to specify a Powell hessian update.✨
sc_PrefixKeyVal(3)PrefixKeyVal is a KeyVal that searches a different KeyVal using modified keys.✨
sc_prim_pair_t(3)✨
sc_PrimPairsCints(3)PrimPairsCints contains primitive pair data.✨
sc_ProcFileGrp(3)The ProcFileGrp concrete class provides an implementation of FileGrp for a single processor.✨
sc_ProcMemoryGrp(3)The ProcMemoryGrp concrete class provides an implementation of MemoryGrp for a single processor.✨
sc_ProcMessageGrp(3)ProcMessageGrp provides a concrete specialization of MessageGrp that supports only one node.✨
sc_ProcThreadGrp(3)The ProcThreadGrp class privides a concrete thread group appropriate for an environment where there is only one thread.✨
sc_ProgrammingError(3)This is thrown when a situations arises that should be impossible.✨
sc_PsiCCSD(3)PsiCCSD is a concrete implementation of Psi CCSD wave function.✨
sc_PsiCCSD_T(3)PsiCCSD_T is a concrete implementation of Psi CCSD(T) wave function.✨
sc_PsiCLHF(3)PsiCLHF is a concrete implementation of Psi RHF wave function.✨
sc_PsiEffH(3)✨
sc_PsiExEnv(3)PsiExEnv specifies a Psi calculation.✨
sc_PsiFile11(3)PsiFile11 is a Psi gradient file.✨
sc_PsiHSOSHF(3)PsiHSOSHF is a concrete implementation of Psi ROHF wave function.✨
sc_PsiInput(3)PsiInput is a Psi input file.✨
sc_PsiSCF(3)PsiSCF is an abstract base for all Psi SCF wave functions.✨
sc_PsiUHF(3)PsiUHF is a concrete implementation of Psi UHF wave function.✨
sc_PsiWavefunction(3)PsiWavefunction is an abstract base for all Psi wave functions.✨
sc_PthreadThreadGrp(3)The PthreadThreadGrp class privides a concrete thread group appropriate for an environment where pthreads is available.✨
sc_PumaThreadGrp(3)The PumaThreadGrp class privides a concrete thread group appropriate for the intel teraflops machine.✨
sc_PW86XFunctional(3)Implements the Perdew-Wang 1986 (PW86) Exchange functional.✨
sc_PW91CFunctional(3)The Perdew-Wang 1991 correlation functional computes energies and densities using the designated local correlation functional.✨
sc_PW91XFunctional(3)The Perdew-Wang 1991 exchange functional computes energies and densities using the designated local correlation functional.✨
sc_PW92LCFunctional(3)Implements the PW92 local (LSDA) correlation term.✨
sc_PZ81LCFunctional(3)Implements the PZ81 local (LSDA) correlation functional.✨
sc_QNewtonOpt(3)The QNewtonOpt implements a quasi-Newton optimization scheme.✨
sc_R12Amplitudes(3)R12Amplitudes gives the amplitudes of some linear- R12-ansatz-related terms in wave function.✨
sc_R12IntEval(3)R12IntEval is the top-level class which computes intermediates occuring in linear R12 theories.✨
sc_R12IntEvalInfo(3)Class R12IntEvalInfo contains information necessary for R12 intermediate evaluators.✨
sc_R12IntsAcc(3)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(3)✨
sc_R12IntsAcc_MPIIOFile(3)✨
sc_R12IntsAcc_MPIIOFile_Ind(3)✨
sc_R12IntsAcc_MPIIOFile_PairBlkInfo(3)✨
sc_R12IntsAcc_Node0File(3)✨
sc_RadialAngularIntegrator(3)An implementation of an integrator using any combination of a RadialIntegrator and an AngularIntegrator.✨
sc_RadialIntegrator(3)An abstract base class for radial integrators.✨
sc_RangeLock(3)✨
sc_RangeLockItem(3)✨
sc_RDMAMemoryGrp(3)The RDMAMemoryGrp abstract class specializes the MsgMemoryGrp class.✨
sc_ReadMolecularHessian(3)ReadMolecularHessian is an implementation of MolecularHessian that reads the hessian from a file.✨
sc_RedundantCartesianIter(3)RedundantCartesianIter objects loop through all possible combinations of a given number of axes.✨
sc_RedundantCartesianIterCCA(3)✨
sc_RedundantCartesianIterCints(3)✨
sc_RedundantCartesianIterV3(3)✨
sc_RedundantCartesianSubIter(3)Like RedundantCartesianIter, except a, b, and c are fixed to a given value.✨
sc_RedundantCartesianSubIterCCA(3)✨
sc_RedundantCartesianSubIterCints(3)✨
sc_RedundantCartesianSubIterV3(3)✨
sc_RedundMolecularCoor(3)The RedundMolecularCoor class provides a redundant set of simple internal coordinates.✨
sc_ReentrantUncappedTorusHoleShape(3)✨
sc_Ref(3)A template class that maintains references counts.✨
sc_RefBase(3)Provides a few utility routines common to all Ref template instantiations.✨
sc_RefCount(3)The base class for all reference counted objects.✨
sc_RefDiagSCMatrix(3)The RefDiagSCMatrix class is a smart pointer to an DiagSCMatrix specialization.✨
sc_RefSCDimension(3)The RefSCDimension class is a smart pointer to an SCDimension specialization.✨
sc_RefSCMatrix(3)The RefSCMatrix class is a smart pointer to an SCMatrix specialization.✨
sc_RefSCVector(3)The RefSCVector class is a smart pointer to an SCVector specialization.✨
sc_RefSymmSCMatrix(3)The RefSymmSCMatrix class is a smart pointer to an SCSymmSCMatrix specialization.✨
sc_RegionTimer(3)The RegionTimer class is used to record the time spent in a section of code.✨
sc_Render(3)✨
sc_RenderedBallMolecule(3)✨
sc_RenderedMolecularSurface(3)✨
sc_RenderedMolecule(3)✨
sc_RenderedObject(3)✨
sc_RenderedObjectSet(3)✨
sc_RenderedPolygons(3)✨
sc_RenderedPolylines(3)✨
sc_RenderedSphere(3)✨
sc_RenderedStickMolecule(3)✨
sc_ReplDiagSCMatrix(3)✨
sc_ReplSCMatrix(3)✨
sc_ReplSCMatrixKit(3)The ReplSCMatrixKit produces matrices that work in a many processor environment.✨
sc_ReplSCMatrixListSubblockIter(3)✨
sc_ReplSCVector(3)✨
sc_ReplSymmSCMatrix(3)✨
sc_Result(3)Result are members of Compute specializations that keep track of whether or not a particular result should be computed or if it has already been computed.✨
sc_ResultInfo(3)This is a base class for all of Compute's result types.✨
sc_SavableState(3)Base class for objects that can save/restore state.✨
sc_SavableStateProxy(3)Create a proxy for a SavableState object.✨
sc_ScaledTorsSimpleCo(3)The ScaledTorsSimpleCo class describes an scaled torsion internal coordinate of a molecule.✨
sc_SCBlockInfo(3)SCBlockInfo contains blocking information for the SCDimension class.✨
sc_SCDestructiveElementProduct(3)✨
sc_SCDimension(3)The SCDimension class is used to determine the size and blocking of matrices.✨
sc_SCElementAccumulateDiagSCMatrix(3)✨
sc_SCElementAccumulateSCMatrix(3)✨
sc_SCElementAccumulateSCVector(3)✨
sc_SCElementAccumulateSymmSCMatrix(3)✨
sc_SCElementAssign(3)✨
sc_SCElementDot(3)✨
sc_SCElementInvert(3)✨
sc_SCElementKNorm(3)Computed k-norm of matrix.✨
sc_SCElementMaxAbs(3)✨
sc_SCElementMinAbs(3)✨
sc_SCElementOp(3)Objects of class SCElementOp are used to perform operations on the elements of matrices.✨
sc_SCElementOp2(3)The SCElementOp2 class is very similar to the SCElementOp class except that pairs of blocks are treated simultaneously.✨
sc_SCElementOp3(3)The SCElementOp3 class is very similar to the SCElementOp class except that a triplet of blocks is treated simultaneously.✨
sc_SCElementRandomize(3)✨
sc_SCElementScalarProduct(3)✨
sc_SCElementScale(3)✨
sc_SCElementScaleDiagonal(3)✨
sc_SCElementShiftDiagonal(3)✨
sc_SCElementSquareRoot(3)✨
sc_SCElementSumAbs(3)✨
sc_SCException(3)This is a std::exception specialization that records information about where an exception took place.✨
sc_SCExtrapData(3)SCExtrapData hold the data to be extrapolated needed by SelfConsistentExtrapolation.✨