sc::GaussianShell Class Reference

A shell of Gaussian functions. More...

#include <chemistry/qc/basis/gaussshell.h>

Inheritance diagram for sc::GaussianShell:

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

Public Member Functions
	GaussianShell (const std::vector< unsigned int > &am, const std::vector< bool > &puream, const std::vector< double > &exps, const std::vector< double > &contr_coefs, PrimitiveType pt=GaussianShell::Normalized, bool normalize_shell=true)
	Constructs GaussianShell programmatically. More...
	GaussianShell (const Ref< KeyVal > &kv, int pure=-1)
	Construct a GaussianShell object from KeyVal input. More...
	GaussianShell (const GaussianShell &other)
	Copy constructor (deep :-)
DEPRECATED	GaussianShell (int ncn, int nprm, double *e, int *am, int *pure, double **c, PrimitiveType pt=GaussianShell::Normalized, bool do_normalize_shell=true)
DEPRECATED	GaussianShell (int ncn, int nprm, double *e, int *am, GaussianType pure, double **c, PrimitiveType pt=GaussianShell::Normalized)
unsigned int	nprimitive () const
	The number of primitive Gaussian shells.
unsigned int	ncontraction () const
	The number of contractions formed from the primitives.
unsigned 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.
const std::vector< unsigned int > &	am () const
	The angular momenta of contractions.
unsigned int	am (int con) const
	The angular momentum of the given contraction.
unsigned int	max_am () const
	The maximum angular momentum of any contraction.
unsigned 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.
unsigned int	nfunction (int con) const
	The number of basis functions coming from the given contraction.
unsigned int	ncartesian () const
	The total number of functions if this shell was Cartesian.
unsigned int	ncartesian_with_aminc (int aminc) const
	The total number of Cartesian functions if this shift is applied to all of the angular momentums.
unsigned int	ncartesian (int con) const
	The number of Cartesian functions for the given contraction.
bool	is_cartesian (int con) const
	Returns nonzero if contraction con is Cartesian.
bool	has_cartesian () const
	Returns nonzero if any contraction is Cartesian.
bool	is_pure (int con) const
	Returns true if contraction con is solid harmonics.
const std::vector< bool > &	is_pure () const
	Vector of booleans that indicate whether each contraction is solid harmonics.
bool	has_pure () const
	Returns true if any contraction is solid harmonics.
int	contraction_to_function (int c) const
	Returns the number of the first function in the given contraction.
int	function_to_contraction (int f) const
	Returns the contraction to which this function belongs.
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.
const std::vector< double > &	coefficient_unnorm_block () const
	returns coefficients for unnormalization primitives, in block form
double	exponent (int iprim) const
	Returns the exponents of the given primitive.
const std::vector< double > &	exponents () const
	Returns the exponents.
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...
bool	equiv (const GaussianShell &s) const
	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.
Public Member Functions inherited from sc::DescribedClass
	DescribedClass (const DescribedClass &)
DescribedClass &	operator= (const DescribedClass &)
ClassDesc *	class_desc () const MPQC__NOEXCEPT
	This returns the unique pointer to the ClassDesc corresponding to the given type_info object. More...
const char *	class_name () const
	Return the name of the object's exact type.
int	class_version () const
	Return the version of the class.
Ref< DescribedClass >	ref ()
	Return this object wrapped up in a Ref smart pointer. More...
Public Member Functions inherited from sc::RefCount
size_t	identifier () const
	Return the unique identifier for this object that can be compared for different objects of different types. More...
int	lock_ptr () const
	Lock this object.
int	unlock_ptr () const
	Unlock this object.
void	use_locks (bool inVal)
	start and stop using locks on this object
refcount_t	nreference () const
	Return the reference count.
refcount_t	reference ()
	Increment the reference count and return the new count.
refcount_t	dereference ()
	Decrement the reference count and return the new count.
int	managed () const
void	unmanage ()
	Turn off the reference counting mechanism for this object. More...

Static Public Member Functions
static double	epsilon ()
static GaussianShell	unit ()

Static Public Attributes
static const char *	amtypes
static const char *	AMTYPES

Friends
void	ToStateOut (const GaussianShell &s, StateOut &so, int &count)
	writes GaussianShell to sc::StateOut
void	FromStateIn (GaussianShell &s, StateIn &si, int &count)
	reads GaussianShell from sc::StateIn

Additional Inherited Members
Protected Member Functions inherited from sc::RefCount
	RefCount (const RefCount &)
RefCount &	operator= (const RefCount &)

Detailed Description

A shell of Gaussian functions.

A shell is a set of functions with same quantum numbers, contraction coefficients, and exponents, and located on the common origin. GaussianShell does include the origin information.

See also

GaussianBasisSet::Shell

Constructor & Destructor Documentation

GaussianShell() [1/4]

sc::GaussianShell::GaussianShell	(	const std::vector< unsigned int > &	am,
		const std::vector< bool > &	puream,
		const std::vector< double > &	exps,
		const std::vector< double > &	contr_coefs,
		PrimitiveType	pt = GaussianShell::Normalized,
		bool	normalize_shell = true
	)

Constructs GaussianShell programmatically.

The constructed shells has ncontr contractions composed of nprim primitive Gaussians.

Parameters

am	angular momenta of each contracted shell, std::vector of ncontr nonnegative integers
puream	spherical/cartesian flag, std::vector of ncontr boolean values
exps	exponents of each primitive, std::vector of nprim nonnegative double-precision numbers
contr_coefs	contraction coefficients for each contraction, std::vector of ncontr times nprim double-precision numbers. contr_coefs[c*ncontr+p] is the contraction coefficient of primitive p in contraction c
pt	indicates whether the input contraction coefficients are in terms of normalized primitive functions (i.e. do not include the normalization factors in them).
normalize_shell	if true, the coefficients will be scaled to normalize each contraction to unity.

GaussianShell() [2/4]

sc::GaussianShell::GaussianShell	(	const Ref< KeyVal > &	kv,
		int	pure = -1
	)

Construct a GaussianShell object from KeyVal input.

Parameters

kv	the KeyVal object
pure	this is an optional parameter that can be used to override programmatically the "pure" keyword value in kv. If pure=0 Cartesian GaussianShell will be constructed; if pure=1 solid(spherical) harmonics GaussianShell will be constructed; any other value (or omitting this value) will use the kv object.

GaussianShell() [3/4]

DEPRECATED sc::GaussianShell::GaussianShell	(	int	ncn,
		int	nprm,
		double *	e,
		int *	am,
		int *	pure,
		double **	c,
		PrimitiveType	pt = GaussianShell::Normalized,
		bool	do_normalize_shell = true
	)

Deprecated:

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:

• ncn is the number of contracted functions (1 except for SP and gen. con.)
• nprm is the number of primitives
• e gives the exponents (length nprm)
• am gives the angular momentum (length ncn)
• pure is 1 for pure am and 0 for cartesian (length ncn)
• c are the contraction coefficients (C-style array of arrays!! not single block ncn by nprm)
• 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.
• If do_normalize_shell is true (the default), then the shell normalization constants will be folded into the coefficients.

GaussianShell() [4/4]

DEPRECATED sc::GaussianShell::GaussianShell	(	int	ncn,
		int	nprm,
		double *	e,
		int *	am,
		GaussianType	pure,
		double **	c,
		PrimitiveType	pt = GaussianShell::Normalized
	)

Deprecated:

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.)

Member Function Documentation

epsilon()

static double sc::GaussianShell::epsilon ( )

inlinestatic

Returns

numerical epsilon value; exponents/coefficients that differ by less than this are the same, similarly coefficients less than that in absolute magntide are zero (zero exponents are OK!!!)

extent()

double sc::GaussianShell::extent

(

double

threshold

)

const

Returns a radius.

All functions in the shell are below threshold outside this radius.

monobound()

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.

relative_overlap()

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.

unit()

static GaussianShell sc::GaussianShell::unit ( )

static

Returns

the "unit" Gaussian shell, zero angular momentum, and zero exponents and unit contraction coefficient

values()

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().

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The documentation for this class was generated from the following file:

• src/lib/chemistry/qc/basis/gaussshell.h