Linux Manuals

sc::IrreducibleRepresentation – The IrreducibleRepresentation class provides information associated with a particular irreducible representation of a point group. Synopsis #include <pointgrp.h> Public Member Functions IrreducibleRepresentation (const IrreducibleRepresentation &) IrreducibleRepresentation (int, int, const char *, const char *=0) This constructor takes as arguments the order of the point group, the degeneracy of the irrep, and the Mulliken…

sc::IntegrationWeight – An abstract base class for computing grid weights. Synopsis #include <integrator.h> Inherits sc::SavableState. Inherited by sc::BeckeIntegrationWeight. Public Member Functions IntegrationWeight (const Ref< KeyVal > &) IntegrationWeight (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 test…

sc::IntegralV3 – IntegralV3 computes integrals between Gaussian basis functions. Synopsis #include <intv3.h> Inherits sc::Integral. Public Member Functions IntegralV3 (const Ref< GaussianBasisSet > &b1=0, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0) IntegralV3 (StateIn &) IntegralV3 (const Ref< KeyVal > &) void save_data_state (StateOut &) Save the base classes…

sc::IntegralStorer – Synopsis Inherits sc::DescribedClass. Public Member Functions IntegralStorer (const Ref< KeyVal > &) void init (int nbytes) void done () IntegralLink * find (IntegralKey &) int should_store (int cost, int actualsize) void store (IntegralKey &key, const double *buf, int size, int cost, int actualsize) void print_stats () int table_size () const Author Generated automatically…

sc::IntegralLink – Synopsis Public Member Functions IntegralLink (IntegralKey &key, int cost, int size) int actualsize () const int hash () const int cost () const void print () double * buffer () void * operator new (size_t, int) void operator delete (void *, int) void operator delete (void *) Static Public Member Functions static int…

sc::IntegralKey – Synopsis Public Member Functions IntegralKey (int, int, int, int, int, int, int) IntegralKey (const IntegralKey &) bool operator== (const IntegralKey &k) const bool operator< (const IntegralKey &k) const int sh0 () const int sh1 () const int p12 () const int p34 () const int sh2 () const int sh3 () const int…

sc::IntegralCints – IntegralCints computes integrals between Gaussian basis functions. Synopsis #include <cints.h> Inherits sc::Integral. Public Member Functions IntegralCints (const Ref< GaussianBasisSet > &b1=0, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0) IntegralCints (StateIn &) IntegralCints (const Ref< KeyVal > &) void save_data_state (StateOut &) Save the base classes…

sc::IntegralCCA – IntegralCCA provides an SC client for CCA IntegralEvaluator components. Synopsis #include <intcca.h> Inherits sc::Integral. Public Member Functions IntegralCCA (IntegralEvaluatorFactory eval_factory, bool use_opaque, const Ref< GaussianBasisSet > &b1=0, const Ref< GaussianBasisSet > &b2=0, const Ref< GaussianBasisSet > &b3=0, const Ref< GaussianBasisSet > &b4=0) This constructor is used when the framework is not embedded. IntegralCCA…

sc::Integral – The Integral abstract class acts as a factory to provide objects that compute one and two electron integrals. Synopsis #include <integral.h> Inherits sc::SavableState. Inherited by sc::IntegralCCA, sc::IntegralCints, and sc::IntegralV3. Public Member Functions Integral (StateIn &) Restore the Integral object from the given StateIn object. Integral (const Ref< KeyVal > &) Construct the Integral…

sc::IntV3Arraydoublep3 – Synopsis Public Member Functions int n1 () const int n2 () const int n3 () const void delete_data () void set_dim (int n1, int n2, int n3) double *& operator() (int i, int j, int k) double ** operator() (int i, int j) double *** operator() (int i) void print (std::ostream &) int…

sc::Int1eV3 – Int1eV3 is a class wrapper for the one body part of the C language IntV3 library. Synopsis #include <int1e.h> Inherits sc::RefCount. Public Member Functions Int1eV3 (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, int order) double * buffer () Ref< GaussianBasisSet > basis () Ref< GaussianBasisSet > basis1 ()…

sc::Int1eCints – Int1eCints is used by OneBodyIntCints and OneBodyDerivIntCints to implement IntegralCints. Synopsis #include <int1e.h> Inherits sc::RefCount. Public Member Functions Int1eCints (Integral *, const Ref< GaussianBasisSet > &, const Ref< GaussianBasisSet > &, int order, bool need_overlap, bool need_coulomb, int ntypes) void set_multipole_origin (const Ref< DipoleData > &) void set_EdotV_origin (const Ref< EfieldDotVectorData > &)…

sc::Int1eCCA – Int1eCCA adapts CCA integrals components for use within SC. Synopsis #include <int1e.h> Inherits sc::RefCount. Public Member Functions Int1eCCA (Integral *integral, const Ref< GaussianBasisSet > &b1, const Ref< GaussianBasisSet > &b2, int order, IntegralEvaluatorFactory, std::string, bool) double * buffer () void overlap (int ish, int jsh) void overlap_1der (int ish, int jsh, Chemistry_QC_GaussianBasis_DerivCenters &dc)…

sc::InputError – This is thrown when invalid input is provided. Synopsis #include <scexception.h> Inherits sc::SCException. Public Member Functions InputError (const char *description=0, const char *file=0, int line=0, const char *keyword=0, const char *value=0, const ClassDesc *class_desc=0, const char *exception_type=’InputError’) throw () InputError (const InputError &) throw () const char * keyword () const throw ()…

sc::ImplicitSurfacePolygonizer – Synopsis Inherits sc::IsosurfaceGen. Public Member Functions ImplicitSurfacePolygonizer (const Ref< Volume > &) virtual void isosurface (double value, TriangulatedSurface &surf) Static Public Member Functions static int add_triangle_to_current (int, int, int, VERTICES) For internal use only. static double value_of_current (double x, double y, double z) For internal use only. Protected Attributes Ref< Volume > _volume…

sc::IdentityTransform – The IdentityTransform is a special case of NonlinearTransform were no transformation takes place. Synopsis #include <transform.h> Inherits sc::NonlinearTransform. Public Member Functions void transform_coordinates (const RefSCVector &x) These override the tranformation members of NonlinearTransform and do nothing. void transform_gradient (const RefSCVector &g) Transform the gradient at a point in the new coordinate system. void…

sc::Identity – Identity gives objects a unique identity and ordering relationship relative to all other objects. Synopsis #include <identity.h> Inherited by sc::ClassDesc, and sc::RefCount. Public Member Functions Identifier identifier () Return the Identifier for this argument. Detailed Description Identity gives objects a unique identity and ordering relationship relative to all other objects. Identity must be…

sc::Identifier – Identifier’s are used to distinguish and order objects. Synopsis #include <identity.h> Public Member Functions Identifier () Create an Identifier for a null object. Identifier (const Identity *i) Create an Identifier for the given object. Identifier (const Identifier &i) Create an Identifier for the given object. ~Identifier () The destructor does nothing. void operator=…

sc::ISphericalTransformV3 – Synopsis Inherits sc::ISphericalTransform. Public Member Functions ISphericalTransformV3 (int l, int subl=-1) SphericalTransformComponent * new_components () This must create SphericalTransformComponent’s of the appropriate specialization. Member Function Documentation SphericalTransformComponent* sc::ISphericalTransformV3::new_components () [inline, virtual] This must create SphericalTransformComponent’s of the appropriate specialization. Implements sc::SphericalTransform. Author Generated automatically by Doxygen for MPQC from the source code.

sc::ISphericalTransformCints – Synopsis Inherits sc::ISphericalTransform. Public Member Functions ISphericalTransformCints (int l, int subl=-1) SphericalTransformComponent * new_components () This must create SphericalTransformComponent’s of the appropriate specialization. Member Function Documentation SphericalTransformComponent* sc::ISphericalTransformCints::new_components () [inline, virtual] This must create SphericalTransformComponent’s of the appropriate specialization. Implements sc::SphericalTransform. Author Generated automatically by Doxygen for MPQC from the source code.