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sc::SOTransformShell – SOTransformShell maintains a list of AO functions contribute to an SO function in a particular SO shell. Synopsis #include <sobasis.h> Public Member Functions void add_func (int irrep, double coef, int aofunc, int sofunc) Add another function to the transform. Public Attributes int aoshell The number of the AO shell from which these functions…
sc::SOTransformFunction – SOTransformShell describes how an AO function contributes to an SO function in a particular SO shell. Synopsis #include <sobasis.h> Public Attributes double coef The coefficient of the AO. int aofunc The AO function number. int sofunc The SO function number. int irrep The SO function’s irrep. Detailed Description SOTransformShell describes how an AO…
sc::SOTransform – SOTransform maintains a list of AO shells that are be used to compute the SO. Synopsis #include <sobasis.h> Public Member Functions void set_naoshell (int n) void add_transform (int aoshell, int irrep, double coef, int aofunc, int sofunc) Adds another term to the transform. Public Attributes int naoshell_allocated int naoshell The number of AO…
sc::SOBasis – A SOBasis object describes the transformation from an atomic orbital basis to a symmetry orbital basis. Synopsis #include <sobasis.h> Inherits sc::RefCount. Public Member Functions SOBasis (const Ref< GaussianBasisSet > &, const Ref< Integral > &) Create an SOBasis object given a GaussianBasisSet and Integral objects. int nshell () const Return the number of…
sc::SCVectorSimpleSubBlockIter – Synopsis Inherits sc::SCMatrixBlockIter. Public Member Functions SCVectorSimpleSubBlockIter (SCVectorSimpleSubBlock *) int i () Returns the row index. int j () Returns the column index. double get () Return the value of the current element. void set (double) Set the current element to val. operator int () Return nonzero if there are more elements. void…
sc::SCVectorSimpleSubBlock – The SCVectorSimpleSubBlock describes a subblock of a vector. Synopsis #include <block.h> Inherits sc::SCMatrixBlock. Public Member Functions SCVectorSimpleSubBlock (int istart, int iend, int offset, double *data) SCVectorSimpleSubBlock (StateIn &) void save_data_state (StateOut &) Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. void process…
sc::SCVectorSimpleBlockIter – Synopsis Inherits sc::SCMatrixBlockIter. Public Member Functions SCVectorSimpleBlockIter (SCVectorSimpleBlock *) int i () Returns the row index. int j () Returns the column index. double get () Return the value of the current element. void set (double) Set the current element to val. operator int () Return nonzero if there are more elements. void…
sc::SCVectorSimpleBlock – The SCVectorSimpleBlock describes a piece of a vector. Synopsis #include <block.h> Inherits sc::SCMatrixBlock. Public Member Functions SCVectorSimpleBlock (int istart, int iend) SCVectorSimpleBlock (StateIn &) void save_data_state (StateOut &) Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. SCMatrixBlock * deepcopy () const Return…
sc::SCVector3 – Synopsis Public Member Functions SCVector3 (const double p[3]) SCVector3 (double d) SCVector3 (double x, double y, double z) SCVector3 (const SCVector3 &p) SCVector3 (const RefSCVector &) SCVector3 (const Ref< KeyVal > &) void normalize () SCVector3 operator- () SCVector3 operator* (double) const void operator= (const double *x) void operator= (const SCVector3 &x) void…
sc::SCVector – The SCVector class is the abstract base class for double valued vectors. Synopsis #include <abstract.h> Inherits sc::DescribedClass. Inherited by sc::BlockedSCVector, sc::DistSCVector, sc::LocalSCVector, and sc::ReplSCVector. Public Member Functions SCVector (const RefSCDimension &, SCMatrixKit *) virtual void save (StateOut &) Save and restore this in an implementation independent way. virtual void restore (StateIn &) Ref<…
sc::SCMatrixSubblockIter – Objects of class SCMatrixSubblockIter are used to iterate through the blocks of a matrix. Synopsis #include <block.h> Inherits sc::RefCount. Inherited by sc::SCMatrixCompositeSubblockIter, sc::SCMatrixJointSubblockIter, sc::SCMatrixListSubblockIter, sc::SCMatrixNullSubblockIter, and sc::SCMatrixSimpleSubblockIter. Public Types enum Access { Read, Write, Accum, None } Public Member Functions SCMatrixSubblockIter (Access access) The access variable should be one of Read, Write, Accum,…
sc::SCMatrixSimpleSubblockIter – Synopsis Inherits sc::SCMatrixSubblockIter. Public Member Functions SCMatrixSimpleSubblockIter (Access, const Ref< SCMatrixBlock > &b) void begin () Start at the beginning. int ready () Returns nonzero if there is another block. void next () Proceed to the next block. SCMatrixBlock * block () Return the current block. Protected Attributes Ref< SCMatrixBlock > block_ int…
sc::SCMatrixRectSubBlockIter – Synopsis Inherits sc::SCMatrixBlockIter. Public Member Functions SCMatrixRectSubBlockIter (SCMatrixRectSubBlock *) int i () Returns the row index. int j () Returns the column index. double get () Return the value of the current element. void set (double) Set the current element to val. operator int () Return nonzero if there are more elements. void…
sc::SCMatrixRectSubBlock – The SCMatrixRectSubBlock describes a rectangular piece of a matrix. Synopsis #include <block.h> Inherits sc::SCMatrixBlock. Public Member Functions SCMatrixRectSubBlock (int is, int ie, int istride, int js, int je, double *data) SCMatrixRectSubBlock (StateIn &) void save_data_state (StateOut &) Save the base classes (with save_data_state) and the members in the same order that the StateIn…
sc::SCMatrixRectBlockIter – Synopsis Inherits sc::SCMatrixBlockIter. Public Member Functions SCMatrixRectBlockIter (SCMatrixRectBlock *) int i () Returns the row index. int j () Returns the column index. double get () Return the value of the current element. void set (double) Set the current element to val. operator int () Return nonzero if there are more elements. void…
sc::SCMatrixRectBlock – The SCMatrixRectBlock describes a rectangular piece of a matrix. Synopsis #include <block.h> Inherits sc::SCMatrixBlock. Public Member Functions SCMatrixRectBlock (int is, int ie, int js, int je) SCMatrixRectBlock (StateIn &) void save_data_state (StateOut &) Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. SCMatrixBlock…
sc::SCMatrixListSubblockIter – Synopsis Inherits sc::SCMatrixSubblockIter. Inherited by sc::DistSCMatrixListSubblockIter, and sc::ReplSCMatrixListSubblockIter. Public Member Functions SCMatrixListSubblockIter (Access, const Ref< SCMatrixBlockList > &list) void begin () Start at the beginning. int ready () Returns nonzero if there is another block. void next () Proceed to the next block. SCMatrixBlock * block () Return the current block. Protected Attributes…
sc::SCMatrixLTriSubBlockIter – Synopsis Inherits sc::SCMatrixBlockIter. Public Member Functions SCMatrixLTriSubBlockIter (SCMatrixLTriSubBlock *) int i () Returns the row index. int j () Returns the column index. double get () Return the value of the current element. void set (double) Set the current element to val. operator int () Return nonzero if there are more elements. void…
sc::SCMatrixLTriSubBlock – The SCMatrixLTriSubBlock describes a triangular subblock of a matrix. Synopsis #include <block.h> Inherits sc::SCMatrixBlock. Public Member Functions SCMatrixLTriSubBlock (int is, int ie, int js, int je, double *data) SCMatrixLTriSubBlock (StateIn &) void save_data_state (StateOut &) Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes…
sc::SCMatrixLTriBlockIter – Synopsis Inherits sc::SCMatrixBlockIter. Public Member Functions SCMatrixLTriBlockIter (SCMatrixLTriBlock *) int i () Returns the row index. int j () Returns the column index. double get () Return the value of the current element. void set (double) Set the current element to val. operator int () Return nonzero if there are more elements. void…