📦 mpqc-devel

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S (continued)

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.✨
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.✨