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

#include <multipole.h>

Inheritance diagram for libint2::SphericalMultipoleQuanta:

Collaboration diagram for libint2::SphericalMultipoleQuanta:

Public Types
enum	Sign { plus , minus }

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

Public Member Functions
	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 constexpr unsigned	max_qn = LIBINT_CARTGAUSS_MAX_AM

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

Additional Inherited Members
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 $\mathcal{N}^-$ . To obtain the real solid harmonics $C^m_l$ and $S^m_l$ defined in https://en.wikipedia.org/wiki/Solid_harmonics multiply these harmonics by $(-1)^m \sqrt{(2 - \delta_{m,0}) (l + |m|)! (l - |m|)!}$ .

Member Function Documentation

◆ key()

LIBINT2_UINT_LEAST64 libint2::SphericalMultipoleQuanta::key ( ) const

inlinevirtual

Implements Hashable<unsigned>::key()

Implements libint2::Hashable< LIBINT2_UINT_LEAST64, ReferToKey >.

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

multipole.h

Public Types

Public Member Functions

Static Public Attributes

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ key()