MPQC  3.0.0-alpha
sc::ShellData Struct Reference
Inheritance diagram for sc::ShellData:
sc::BasisElementData sc::ShellDataWithValue

Public Types

template<typename Iterator >
using with_iterator = BasisElementIteratorDereference< ShellData, Iterator >
 

Public Member Functions

 ShellData (int index, GaussianBasisSet *basis, GaussianBasisSet *dfbasis=0, int block_offset=NotAssigned)
 
template<typename Iterator >
 ShellData (const with_iterator< Iterator > &deref)
 
 operator const int () const
 
bool is_generally_contracted ()
 
- Public Member Functions inherited from sc::BasisElementData
 BasisElementData (int index, GaussianBasisSet *basis, GaussianBasisSet *dfbasis)
 
bool operator!= (const BasisElementData &other) const
 

Static Public Member Functions

static int max_index (GaussianBasisSet *basis)
 

Public Attributes

int bfoff = NotAssigned
 
int nbf = NotAssigned
 
int atom_bfoff = NotAssigned
 
int atom_shoff = NotAssigned
 
int atom_nsh = NotAssigned
 
int atom_nbf = NotAssigned
 
int shoff_in_atom = NotAssigned
 
int atom_last_function = NotAssigned
 
int atom_last_shell = NotAssigned
 
int last_function = NotAssigned
 
int am = NotAssigned
 
int ncontraction = NotAssigned
 
union {
   int   atom_dfshoff = NotAssigned
 
   int   atom_obsshoff
 
}; 
 
union {
   int   atom_dfbfoff = NotAssigned
 
   int   atom_obsbfoff
 
}; 
 
union {
   int   atom_dfnbf = NotAssigned
 
   int   atom_obsnbf
 
}; 
 
union {
   int   atom_dfnsh = NotAssigned
 
   int   atom_obsnsh
 
}; 
 
union {
   int   atom_df_last_function = NotAssigned
 
   int   atom_obs_last_function
 
}; 
 
union {
   int   atom_df_last_shell = NotAssigned
 
   int   atom_obs_last_shell
 
}; 
 
int block_offset = NotAssigned
 
- Public Attributes inherited from sc::BasisElementData
GaussianBasisSetbasis
 
GaussianBasisSetdfbasis
 
int index = NotAssigned
 
int center = NotAssigned
 
int bfoff_in_atom = NotAssigned
 

Protected Member Functions

void init ()
 

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

Generated at Sun Jan 26 2020 23:24:12 for MPQC 3.0.0-alpha using the documentation package Doxygen 1.8.16.