section 3 · Library functions 📚

S (continued)

• sc_SCExtrapError(3)SCExtrapError holds the error data needed by SelfConsistentExtrapolation.✨
• sc_SCF(3)The SCF class is the base for all classes that use a self- consistent field procedure to solve an effective one body problem.✨
• sc_SCFEnergy(3)✨
• sc_SCFormIO(3)This utility class is used to print only on node 0 and to provide attractive indentation of output.✨
• sc_SCMatrix(3)The SCMatrix class is the abstract base class for general double valued n by m matrices.✨
• sc_SCMatrix3(3)✨
• sc_SCMatrixBlock(3)SCMatrixBlock is the base clase for all types of blocks that comprise matrices and vectors.✨
• sc_SCMatrixBlockIter(3)The SCMatrixBlockIter class is used to described iterates that loop through the elements in a block.✨
• sc_SCMatrixBlockList(3)✨
• sc_SCMatrixBlockListIter(3)✨
• sc_SCMatrixBlockListLink(3)✨
• sc_SCMatrixCompositeSubblockIter(3)✨
• sc_SCMatrixDiagBlock(3)The SCMatrixDiagBlock describes a diagonal piece of a matrix.✨
• sc_SCMatrixDiagBlockIter(3)✨
• sc_SCMatrixDiagSubBlock(3)The SCMatrixDiagSubBlock describes a diagonal subblock of a matrix.✨
• sc_SCMatrixDiagSubBlockIter(3)✨
• sc_SCMatrixdouble(3)✨
• sc_SCMatrixJointSubblockIter(3)✨
• sc_SCMatrixKit(3)The SCMatrixKit abstract class acts as a factory for producing matrices.✨
• sc_SCMatrixListSubblockIter(3)✨
• sc_SCMatrixLTriBlock(3)The SCMatrixLTriBlock describes a triangular piece of a matrix.✨
• sc_SCMatrixLTriBlockIter(3)✨
• sc_SCMatrixLTriSubBlock(3)The SCMatrixLTriSubBlock describes a triangular subblock of a matrix.✨
• sc_SCMatrixLTriSubBlockIter(3)✨
• sc_SCMatrixNullSubblockIter(3)✨
• sc_SCMatrixRectBlock(3)The SCMatrixRectBlock describes a rectangular piece of a matrix.✨
• sc_SCMatrixRectBlockIter(3)✨
• sc_SCMatrixRectSubBlock(3)The SCMatrixRectSubBlock describes a rectangular piece of a matrix.✨
• sc_SCMatrixRectSubBlockIter(3)✨
• sc_SCMatrixSimpleSubblockIter(3)✨
• sc_SCMatrixSubblockIter(3)Objects of class SCMatrixSubblockIter are used to iterate through the blocks of a matrix.✨
• sc_scprintf(3)This class allows printf like output to put sent to an ostream.✨
• sc_SCVector(3)The SCVector class is the abstract base class for double valued vectors.✨
• sc_SCVector3(3)✨
• sc_SCVectordouble(3)✨
• sc_SCVectorSimpleBlock(3)The SCVectorSimpleBlock describes a piece of a vector.✨
• sc_SCVectorSimpleBlockIter(3)✨
• sc_SCVectorSimpleSubBlock(3)The SCVectorSimpleSubBlock describes a subblock of a vector.✨
• sc_SCVectorSimpleSubBlockIter(3)✨
• sc_SelfConsistentExtrapolation(3)The SelfConsistentExtrapolation abstract class is used to iteratively solve equations requiring a self consistent solution, such as,.✨
• sc_SetIntCoor(3)The SetIntCoor class describes a set of internal coordinates.✨
• sc_Shape(3)A Shape is a Volume represents an 3D solid.✨
• sc_ShellExtent(3)✨
• sc_ShellPairCints(3)ShellPairCints provides all primitive pair data for a given shell pair.✨
• sc_ShellPairIter(3)✨
• sc_ShellPairsCints(3)ShellPairsCints contains primitive pair data for all shell pairs.✨
• sc_ShellQuartetIter(3)✨
• sc_ShellRotation(3)Compute the transformation matrices that maps a set of Cartesian functions to another set of Cartesian functions in a rotated coordinate system.✨
• sc_ShmMemoryGrp(3)The ShmMemoryGrp concrete class provides an implementation of MsgMemoryGrp.✨
• sc_ShmMessageGrp(3)The ShmMessageGrp class is an implementation of MessageGrp that allows multiple process to be started that communicate with shared memory.✨
• sc_SimpleCo(3)The SimpleCo abstract class describes a simple internal coordinate of a molecule.✨
• sc_SlaterXFunctional(3)Implements the Slater exchange functional.✨
• sc_SO(3)✨
• sc_SO_block(3)✨
• sc_SOBasis(3)A SOBasis object describes the transformation from an atomic orbital basis to a symmetry orbital basis.✨
• sc_SOTransform(3)SOTransform maintains a list of AO shells that are be used to compute the SO.✨
• sc_SOTransformFunction(3)SOTransformShell describes how an AO function contributes to an SO function in a particular SO shell.✨
• sc_SOTransformShell(3)SOTransformShell maintains a list of AO functions contribute to an SO function in a particular SO shell.✨
• sc_SpatialMOPairIter(3)SpatialMOPairIter gives the ordering of pairs of spatial orbitals.✨
• sc_SpatialMOPairIter_eq(3)SpatialMOPairIter_eq gives the ordering of same-spin and different-spin orbital pairs if both orbitals of the pairs are from the same space.✨
• sc_SpatialMOPairIter_neq(3)SpatialMOPairIter_neq gives the ordering of pairs of spatial orbitals from different spaces.✨
• sc_SphereShape(3)✨
• sc_SphericalTransform(3)This is a base class for a container for a sparse Cartesian to solid harmonic basis function transformation.✨
• sc_SphericalTransformCCA(3)✨
• sc_SphericalTransformCints(3)✨
• sc_SphericalTransformComponent(3)This is a base class for a container for a component of a sparse Cartesian to solid harmonic basis function transformation.✨
• sc_SphericalTransformComponentCCA(3)✨
• sc_SphericalTransformComponentCints(3)✨
• sc_SphericalTransformComponentV3(3)✨
• sc_SphericalTransformIter(3)This iterates through the components of a SphericalTransform.✨
• sc_SphericalTransformV3(3)✨
• sc_SSAccResult(3)This associates a result datum with an accuracy.✨
• sc_Stack(3)✨
• sc_StateClassData(3)✨
• sc_StateIn(3)Restores objects that derive from SavableState.✨
• sc_StateInBin(3)Read objects written with StateOutBin.✨
• sc_StateInData(3)✨
• sc_StateInFile(3)Reads state information from a file.✨
• sc_StateInText(3)Reads state information written with StateOutText.✨
• sc_StateOut(3)Serializes objects that derive from SavableState.✨
• sc_StateOutBin(3)Save state to a binary file.✨
• sc_StateOutData(3)✨
• sc_StateOutFile(3)Writes state information to files.✨
• sc_StateOutText(3)Writes out state information in an almost human readable format.✨
• sc_StateRecv(3)StateRecv is a concrete specialization of MsgStateRecv that does the receive part of point to point communication in a MessageGrp.✨
• sc_StateSend(3)StateSend is a concrete specialization of MsgStateSend that does the send part of point to point communication in a MessageGrp.✨
• sc_StdDenFunctional(3)The StdDenFunctional class is used to construct the standard density functionals.✨
• sc_SteepestDescentOpt(3)✨
• sc_StreSimpleCo(3)The StreSimpleCo class describes an stretch internal coordinate of a molecule.✨
• sc_StringKeyVal(3)StringKeyVal is a base class for KeyVal implementations that store all values in a string format.✨
• sc_SumAccumH(3)✨
• sc_SumDenFunctional(3)The SumDenFunctional computes energies and densities using the a sum of energy density functions method.✨
• sc_SumIntCoor(3)SumIntCoor is used to construct linear combinations of internal coordinates.✨
• sc_SumMolecularEnergy(3)✨
• sc_SymmetryOperation(3)The SymmetryOperation class provides a 3 by 3 matrix representation of a symmetry operation, such as a rotation or reflection.✨
• sc_SymmMolecularCoor(3)The SymmMolecularCoor class derives from IntMolecularCoor.✨
• sc_SymmOneBodyIntIter(3)✨
• sc_SymmSCMatrix(3)The SymmSCMatrix class is the abstract base class for symmetric double valued matrices.✨
• sc_SymmSCMatrix2SCExtrapData(3)✨
• sc_SymmSCMatrix4SCExtrapData(3)✨
• sc_SymmSCMatrixdouble(3)✨
• sc_SymmSCMatrixNSCExtrapData(3)✨
• sc_SymmSCMatrixSCExtrapData(3)✨
• sc_SymmSCMatrixSCExtrapError(3)✨
• sc_SymmTwoBodyIntIter(3)✨
• sc_SymRep(3)The SymRep class provides an n dimensional matrix representation of a symmetry operation, such as a rotation or reflection.✨
• sc_SyscallFailed(3)This is thrown when an system call fails with an errno.✨
• sc_SystemException(3)This is thrown when a system problem occurs.✨
• sc_Taylor_Fjt_Eval(3)✨
• sc_TaylorMolecularEnergy(3)✨
• sc_TBGrad(3)✨
• sc_TCHF(3)✨
• sc_TCPClientConnection(3)✨
• sc_TCPIOSocket(3)✨
• sc_TCPServerConnection(3)✨
• sc_TCPServerSocket(3)✨
• sc_TCPSocket(3)✨
• sc_TCSCF(3)✨
• sc_TestEffH(3)✨
• sc_Thread(3)The Thread abstract class defines an interface which must be implemented by classes wishing to be run as threads.✨
• sc_ThreadGrp(3)The ThreadGrp abstract class provides a means to manage separate threads of control.✨
• sc_ThreadLock(3)The ThreadLock abstract class provides mutex locks to be used in conjunction with ThreadGrp's.✨
• sc_ThreadLockHolder(3)Acquire a lock on creation and release it on destruction.✨
• sc_TimedRegion(3)✨
• sc_Timer(3)The Timer class uses RegionTimer to time intervals in an exception safe manner.✨
• sc_ToleranceExceeded(3)This is thrown when when some tolerance is exceeded.✨
• sc_TorsSimpleCo(3)The TorsSimpleCo class describes an torsion internal coordinate of a molecule.✨
• sc_Transform(3)✨
• sc_TranslateData(3)Generic data translation.✨
• sc_TranslateDataByteSwap(3)Data translation to an external representation with bytes swapped.✨
• sc_TranslateDataIn(3)Convert data from other formats.✨
• sc_TranslateDataOut(3)Convert data to other formats.✨
• sc_Triangle(3)✨
• sc_TriangleIntegrator(3)✨
• sc_TriangulatedImplicitSurface(3)✨
• sc_TriangulatedSurface(3)✨
• sc_TriangulatedSurfaceIntegrator(3)✨
• sc_TriInterpCoef(3)✨
• sc_TriInterpCoefKey(3)✨
• sc_TwoBodyDerivInt(3)This is an abstract base type for classes that compute integrals involving two electrons.✨
• sc_TwoBodyDerivIntCCA(3)This implements two body derivative integrals through the CCA interface.✨
• sc_TwoBodyDerivIntCints(3)This implements electron repulsion derivative integrals in the IntV3 library.✨
• sc_TwoBodyDerivIntV3(3)This implements electron repulsion derivative integrals in the IntV3 library.✨
• sc_TwoBodyGrid(3)Class TwoBodyGrid describes a set of coordinates of 2 particles.✨
• sc_TwoBodyInt(3)This is an abstract base type for classes that compute integrals involving two electrons.✨
• sc_TwoBodyIntCCA(3)This implements two body integrals through the CCA interface.✨
• sc_TwoBodyIntCints(3)This implements electron repulsion integrals in the IntCints library.✨
• sc_TwoBodyIntIter(3)✨
• sc_TwoBodyIntV3(3)This implements electron repulsion integrals in the IntV3 library.✨
• sc_TwoBodyMOIntsTransform(3)TwoBodyMOIntsTransform computes two-body integrals in MO basis using parallel integrals-direct AO->MO transformation.✨
• sc_TwoBodyMOIntsTransform_123Inds(3)✨
• sc_TwoBodyMOIntsTransform_12Inds(3)✨
• sc_TwoBodyMOIntsTransform_13Inds(3)✨
• sc_TwoBodyMOIntsTransform_ijxy(3)TwoBodyMOIntsTransform_ijxy computes (ij|xy) integrals using parallel integrals-direct AO->MO transformation.✨
• sc_TwoBodyMOIntsTransform_ikjy(3)TwoBodyMOIntsTransform_ikjy computes (ik|jy) integrals using parallel integrals-direct AO->MO transformation.✨
• sc_TwoBodyMOIntsTransform_ixjy(3)TwoBodyMOIntsTransform_ixjy computes (ix|jy) integrals using parallel integrals-direct AO->MO transformation.✨
• sc_TwoBodyMOIntsTransform_MOSpaces(3)Predefined enumerated type for the MO spaces.✨
• sc_TwoBodySOInt(3)✨
• sc_TwoBodyThreeCenterDerivInt(3)This is an abstract base type for classes that compute three centers integrals involving two electrons.✨
• sc_TwoBodyThreeCenterInt(3)This is an abstract base type for classes that compute integrals involving two electrons in three Gaussian functions.✨
• sc_TwoBodyThreeCenterIntV3(3)This implements electron repulsion integrals involving three centers in the IntV3 library.✨
• sc_TwoBodyTwoCenterDerivInt(3)This is an abstract base type for classes that compute two centers integrals involving two electrons.✨
• sc_TwoBodyTwoCenterInt(3)This is an abstract base type for classes that compute integrals involving two electrons in two Gaussian functions.✨
• sc_TwoBodyTwoCenterIntV3(3)This implements electron repulsion integrals involving two centers in the IntV3 library.✨
• sc_type_info_key(3)✨
• sc_UHF(3)This provides an unrestricted Hartree-Fock implementation.✨
• sc_UKS(3)This provides a Kohn-Sham implementation for unrestricted- orbital open-shell systems.✨
• sc_Uncapped5SphereExclusionShape(3)✨
• sc_UncappedTorusHoleShape(3)✨
• sc_UnionShape(3)A UnionShape is volume enclosed by a set of Shape's.✨
• sc_Units(3)The Units class is used to perform unit converions.✨
• sc_UnrestrictedSCF(3)A base class for unrestricted self-consistent- field methods.✨
• sc_UsedData(3)✨
• sc_VDWShape(3)The VDWShape class describes the surface of a molecule as the union of atom centered spheres, each the van der Waals radius of the atom.✨
• sc_vec2(3)✨
• sc_vec3(3)✨
• sc_vec4(3)✨
• sc_Vertex(3)✨
• sc_vertex(3)✨
• sc_vertices(3)✨
• sc_Volume(3)A Volume is a Function of three variables.✨
• sc_VWN1LCFunctional(3)The VWN1LCFunctional computes energies and densities using the VWN1 local correlation term (from Vosko, Wilk, and Nusair).✨
• sc_VWN2LCFunctional(3)The VWN2LCFunctional computes energies and densities using the VWN2 local correlation term (from Vosko, Wilk, and Nusair).✨
• sc_VWN3LCFunctional(3)The VWN3LCFunctional computes energies and densities using the VWN3 local correlation term (from Vosko, Wilk, and Nusair).✨
• sc_VWN4LCFunctional(3)The VWN4LCFunctional computes energies and densities using the VWN4 local correlation term (from Vosko, Wilk, and Nusair).✨
• sc_VWN5LCFunctional(3)The VWN5LCFunctional computes energies and densities using the VWN5 local correlation term (from Vosko, Wilk, and Nusair).✨
• sc_VWNLCFunctional(3)An abstract base class from which the various VWN (Vosko, Wilk and Nusair) local correlation functional (1, 2, 3, 4, 5) classes are derived.✨
• sc_Wavefunction(3)A Wavefunction is a MolecularEnergy that utilizies a GaussianBasisSet.✨
• sc_X(3)✨
• sc_XalphaFunctional(3)Implements the Xalpha exchange functional.✨
• sc_Y(3)✨
• sc_YYSTYPE(3)✨
• SCABS1(3)✨
• scabs1(3)✨
• scabs1.f(3)✨
• scabs1sub(3)✨
• scabs1sub.f(3)✨
• scal(3)scal: x = alpha x✨
• scalar(3)✨
• Scalar::Construct(3pm)build custom kinds of scalar✨