Section 3: library functions
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.
sc::ISphericalTransformCCA – Synopsis Inherits sc::ISphericalTransform. Public Member Functions ISphericalTransformCCA (int l, int subl=-1) SphericalTransformComponent * new_components () This must create SphericalTransformComponent’s of the appropriate specialization. Member Function Documentation SphericalTransformComponent* sc::ISphericalTransformCCA::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::ISphericalTransform – This describes a solid harmonic to Cartesian transform. Synopsis #include <transform.h> Inherits sc::SphericalTransform. Inherited by sc::ISphericalTransformCCA, sc::ISphericalTransformCints, and sc::ISphericalTransformV3. Protected Member Functions ISphericalTransform (int l, int subl=-1) void init () This determines all of the components of the transformation. Detailed Description This describes a solid harmonic to Cartesian transform. Member Function Documentation void…
sc::ISphericalTransform – This describes a solid harmonic to Cartesian transform. Synopsis #include <transform.h> Inherits sc::SphericalTransform. Inherited by sc::ISphericalTransformCCA, sc::ISphericalTransformCints, and sc::ISphericalTransformV3. Protected Member Functions ISphericalTransform (int l, int subl=-1) void init () This determines all of the components of the transformation. Detailed Description This describes a solid harmonic to Cartesian transform. Member Function Documentation void…
sc::IPV2 – Synopsis Public Types enum Status { OK = 0, KeyNotFound = 1, OutOfBounds = 2, Malloc = 3, NotAnArray = 4, NotAScalar = 5, Type = 6, HasNoValue = 7, ValNotExpd = 8 } enum { KEYWORD_LENGTH = 256 } Public Member Functions void read(std::istream &, std::ostream &, const char *filename = 0)…
sc::IPV2 – Synopsis Public Types enum Status { OK = 0, KeyNotFound = 1, OutOfBounds = 2, Malloc = 3, NotAnArray = 4, NotAScalar = 5, Type = 6, HasNoValue = 7, ValNotExpd = 8 } enum { KEYWORD_LENGTH = 256 } Public Member Functions void read(std::istream &, std::ostream &, const char *filename = 0)…