Represents quantum numbers of real spherical multipole operator defined in Eqs. More...

#include <oper.h>

Inheritance diagram for libint2::SphericalMultipole_Descr:

Collaboration diagram for libint2::SphericalMultipole_Descr:

Public Types
typedef MultiplicativeODep1Body_Props	Properties

enum	Sign

Public Types inherited from libint2::SphericalMultipoleQuanta
enum	Sign { plus , minus }

Public Types inherited from libint2::Hashable< LIBINT2_UINT_LEAST64, ReferToKey >
typedef KeyTraits< LIBINT2_UINT_LEAST64 >::ReturnType	KeyReturnType

Public Member Functions
	SphericalMultipole_Descr ()
	Default ctor makes a 0th-order multipole.

	SphericalMultipole_Descr (int l, int m)
	constructs $\mathcal{N}^{+}_{l,m}$ if $m \geq 0$ , otherwise constructs $\mathcal{N}^{-}_{l,m}$

	SphericalMultipole_Descr (int l, int m, Sign sign)

	SphericalMultipole_Descr (const SphericalMultipoleQuanta &quanta)

std::string	description () const

std::string	label () const

int	psymm (int i, int j) const

int	hermitian (int i) const

Public Member Functions inherited from libint2::Contractable< SphericalMultipole_Descr >
	Contractable (const Contractable &source)

Contractable &	operator= (const Contractable &source)

bool	contracted () const

void	uncontract ()

void	contract ()

Public Member Functions inherited from libint2::SphericalMultipoleQuanta
	SphericalMultipoleQuanta ()
	constructs an object in default (unusable) state

	SphericalMultipoleQuanta (int l, int m)
	constructs $\mathcal{N}^{+}_{l,m}$ if $m \geq 0$ , otherwise constructs $\mathcal{N}^{-}_{l,m}$

	SphericalMultipoleQuanta (int l, int m, Sign sign)
	constructs $\mathcal{N}^{\pm}_{l,m}$

int	l () const

int	m () const

Sign	sign () const

bool	valid () const

int	phase () const

bool	is_precomputed () const
	$\mathcal{N}^{+}_{0,0} = 1$

int	value () const

LIBINT2_UINT_LEAST64	key () const
	Implements Hashable<unsigned>::key() More...

virtual KeyReturnType	key () const=0

Static Public Attributes
static const unsigned	max_key

Static Public Attributes inherited from libint2::SphericalMultipoleQuanta
static constexpr unsigned	max_qn = LIBINT_CARTGAUSS_MAX_AM

static const unsigned	max_key = (1 + max_qn) * (1 + max_qn)

Additional Inherited Members
Static Public Member Functions inherited from libint2::Contractable< SphericalMultipole_Descr >
static void	set_contracted_default_value (bool dv)

Protected Attributes inherited from libint2::Hashable< LIBINT2_UINT_LEAST64, ReferToKey >
KeyStore< LIBINT2_UINT_LEAST64, OwnKey< KeyMP >::result >	key_

Detailed Description

Represents quantum numbers of real spherical multipole operator defined in Eqs.

5 and 6 of J.M. Pérez-Jordá and W. Yang, J Chem Phys 104, 8003 (1996). ( $m \geq 0$ corresponds to moments $\mathcal{N}^+$ , $ m < 0 $ corresponds to $\mathcal{N}^-$ )

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

oper.h

Public Types

Public Member Functions

Static Public Attributes

Additional Inherited Members

Detailed Description