LIBINT  2.6.0
Public Types | Public Member Functions | Static Public Attributes | List of all members
libint2::SphericalMultipoleQuanta Class Reference

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

#include <multipole.h>

Inheritance diagram for libint2::SphericalMultipoleQuanta:
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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()
 

Static Public Attributes

const 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|)!} $ .


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