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sc::GaussianShell(3)		     MPQC		  sc::GaussianShell(3)

NAME
       sc::GaussianShell - A Gaussian orbital shell.

SYNOPSIS
       #include	<gaussshell.h>

       Inherits	sc::SavableState.

   Public Types
       enum PrimitiveType { Normalized,	Unnormalized }
       enum GaussianType { Cartesian, Pure }

   Public Member Functions
       GaussianShell (int ncn, int nprm, double	*e, int	*am, int *pure,	double
	   **c,	PrimitiveType pt=GaussianShell::Normalized, bool
	   do_normalize_shell=true)
	   A GaussianShell constructor.
       GaussianShell (int ncn, int nprm, double	*e, int	*am, GaussianType
	   pure, double	**c, PrimitiveType pt=GaussianShell::Normalized)
	   A GaussianShell constructor.
       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.
       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.
       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.
       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.
       int equiv (const	GaussianShell *s)
	   Returns true	if this	and the	argument are equivalent.
       double extent (double threshold)	const
	   Returns a radius.
       double monobound	(double	r) const
	   Returns a bound for the basis function.
       void print (std::ostream	&=ExEnv::out0()) const
	   Print the object.

   Additional Inherited	Members
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,
       bool do_normalize_shell = true)
       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:

       o ncn is	the number of contracted functions (1 except for SP and	gen.
	 con.)
       o nprm is the number of primitives
       o e gives the exponents (length nprm)
       o am gives the angular momentum (length ncn)
       o pure is 1 for pure am and 0 for cartesian (length ncn)
       o c are the contraction coefficients (length ncn	by nprm)
       o 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.
       o If do_normalize_shell is true (the default), then the shell
	 normalization constants will be folded	into the coefficients.
   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.
   int sc::GaussianShell::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 sc::GaussianShell::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 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.
   int sc::GaussianShell::ncartesian_with_aminc	(int aminc) const
       The total number	of Cartesian functions if this shift is	applied	to all
       of the angular momentums.
   double sc::GaussianShell::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 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().

Author
       Generated automatically by Doxygen for MPQC from	the source code.

Version	2.3.1			Sun Aug	30 2020		  sc::GaussianShell(3)

NAME | SYNOPSIS | Detailed Description | Constructor & Destructor Documentation | Member Function Documentation | Author

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