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sc::GaussianShell Class Reference A Gaussian orbital shell. More... #include <gaussshell.h> Inheritance diagram for sc::GaussianShell: [legend]Collaboration diagram for sc::GaussianShell: [legend]List of all members. Public Types enum   PrimitiveType { Normalized, Unnormalized } enum   GaussianType { Cartesian, Pure } Public Methods   GaussianShell (int ncn, int nprm, double *e, int *am, int *pure, double **c, PrimitiveType pt=GaussianShell::Normalized)   A GaussianShell constructor. More...   GaussianShell (int ncn, int nprm, double *e, int *am, GaussianType pure, double **c, PrimitiveType pt=GaussianShell::Normalized)   A GaussianShell constructor. More...   GaussianShell (const Ref< KeyVal > &)   Construct a GaussianShell from KeyVal input.   GaussianShell (StateIn &)   Restore a GaussianShell from a StateIn object.   GaussianShell (const Ref< KeyVal > &, int pure)   Construct a GaussianShell from KeyVal input. More...   ~GaussianShell () 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. More... int  nprimitive () const   The number of primitive Gaussian shells. int  ncontraction () const   The number of contractions formed from the primitives. int  nfunction () const   The number of basis functions. int  max_angular_momentum () const   The maximum angular momentum in the shell. int  min_angular_momentum () const   The minimum angular momentum in the shell. int  max_cartesian () const   The maximum number of Cartesian functions in any contraction. int  am (int con) const   The angular momentum of the given contraction. int  max_am () const   The maximum angular momentum of any contraction. int  min_am () const   The minimum angular momentum of any contraction. char  amchar (int con) const   The character symbol for the angular momentum of the given contraction. int  nfunction (int con) const   The number of basis functions coming from the given contraction. int  ncartesian () const   The total number of functions if this shell was Cartesian. int  ncartesian_with_aminc (int aminc) const   The total number of Cartesian functions if this shift is applied to all of the angular momentums. int  ncartesian (int con) const   The number of Cartesian functions for the given contraction. int  is_cartesian (int con) const   Returns nonzero if contraction con is Cartesian. int  is_pure (int con) const   Returns nonzero if contraction con is solid harmonics. int  has_pure () const   Returns nonzero if any contraction is solid harmonics. double  coefficient_unnorm (int con, int prim) const   Returns the contraction coef for unnormalized primitives. double  coefficient_norm (int con, int prim) const   Returns the contraction coef for normalized primitives. double  exponent (int iprim) const   Returns the exponent of the given primitive. int  values (CartesianIter **, SphericalTransformIter **, const SCVector3 &r, double *basis_values)   Compute the values for this shell at position r. More... int  grad_values (CartesianIter **, SphericalTransformIter **, const SCVector3 &R, double *g_values, double *basis_values=0) const   Like values(...), but computes gradients of the basis function values, too. int  hessian_values (CartesianIter **, SphericalTransformIter **, const SCVector3 &R, double *h_values, double *g_values=0, double *basis_values=0) const   Like values(...), but computes first and second derivatives of the basis function values, too. double  relative_overlap (const Ref< Integral > &, int con, int func1, int func2) const   Returns the intra-generalized-contraction overlap matrix element <con func1|con func2> within an arbitrary constant for the shell. double  relative_overlap (int con, int a1, int b1, int c1, int a2, int b2, int c2) const   Returns the intra-generalized-contraction overlap matrix element <con func1|con func2> within an arbitrary constant for the shell. More... int  equiv (const GaussianShell *s)   Returns true if this and the argument are equivalent. double  extent (double threshold) const   Returns a radius. More... double  monobound (double r) const   Returns a bound for the basis function. More... void  print (std::ostream &=ExEnv::out0()) const   Print the object. Detailed Description A Gaussian orbital shell. Constructor & Destructor Documentation sc::GaussianShell::GaussianShell (  int    ncn, int    nprm, double *    e, int *    am, int *    pure, double **    c, PrimitiveType    pt = GaussianShell::Normalized )    A GaussianShell constructor. Users of GaussianShell must pass pointers to newed memory that is kept by GaussianShell and deleted by the destructor. The arguments for the following ctor are: \begin{itemize} \item ncn is the number of contracted functions (1 except for SP and gen. con.) \item nprm is the number of primitives \item e gives the exponents (length nprm) \item am gives the angular momentum (length ncn) \item pure is 1 for pure am and 0 for cartesian (length ncn) \item c are the contraction coefficients (length ncn by nprm) \item pt describes whether the primitive functions are to be considered normalized or unnormalized. This effects whether or not c is manipulated to give the correct normalization. \end{itemize} sc::GaussianShell::GaussianShell (  int    ncn, int    nprm, double *    e, int *    am, GaussianType    pure, double **    c, PrimitiveType    pt = GaussianShell::Normalized )    A GaussianShell constructor. In this ctor pure is either GaussianShell::Cartesian or Gaussian::Pure and all of the contracted functions are treated in that way. (The user doesn\'t need to compute generate a int*pure vector in this case.) sc::GaussianShell::GaussianShell (  const Ref< KeyVal > &   , int    pure )    Construct a GaussianShell from KeyVal input. If pure is nonzero Cartesian functions will be used, otherwise, solid harmonics will be used. Member Function Documentation double sc::GaussianShell::extent (  double    threshold )  const   Returns a radius. All functions in the shell are below threshold outside this radius. double sc::GaussianShell::monobound (  double    r )  const   Returns a bound for the basis function. This bound is defined so that it is positive and monotonically decreasing as a function of r. double sc::GaussianShell::relative_overlap (  int    con, int    a1, int    b1, int    c1, int    a2, int    b2, int    c2 )  const   Returns the intra-generalized-contraction overlap matrix element <con func1|con func2> within an arbitrary constant for the shell. func1 and func2 are determined according to the axis exponents, a1, b1, c1, a2, b2, and c2. void sc::GaussianShell::save_data_state (  StateOut &    )  [virtual]   Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them. This must be implemented by the derived class if the class has data. Reimplemented from sc::SavableState. int sc::GaussianShell::values (  CartesianIter **   , SphericalTransformIter **   , const SCVector3 &    r, double *    basis_values )    Compute the values for this shell at position r. The basis_values argument must be vector of length nfunction(). The documentation for this class was generated from the following file: gaussshell.h