MPQC  3.0.0-alpha
sc::ShellBlockData< Range > Class Template Reference

Public Types

typedef Range shell_range_t
 

Public Member Functions

 ShellBlockData (const ShellBlockSkeleton< Range > &)
 
 ShellBlockData (GaussianBasisSet *basis, GaussianBasisSet *dfbasis=0)
 
 ShellBlockData (const ShellData &ish)
 
 ShellBlockData (Range sh_range, int nshell, int nbf, int requirements)
 
template<typename OtherRange >
auto operator+ (const ShellBlockData< OtherRange > &other) -> ShellBlockData< decltype(boost::join(this->shell_range, other.shell_range))>
 
bool is_contiguous () const
 

Static Public Member Functions

static ShellBlockData atom_block (int atom, GaussianBasisSet *basis, GaussianBasisSet *dfbasis=0)
 
static int max_index (const GaussianBasisSet *basis)
 

Public Attributes

bool contiguous_ = false
 
Range shell_range
 
ShellData first_shell
 
ShellData last_shell
 
GaussianBasisSetbasis
 
GaussianBasisSetdfbasis
 
int restrictions
 
int nbf
 
int bfoff
 
int nshell
 
int last_function
 
int center = NotAssigned
 
int atom_bfoff = NotAssigned
 
int atom_shoff = NotAssigned
 
int atom_nsh = NotAssigned
 
int atom_nbf = NotAssigned
 
int bfoff_in_atom = NotAssigned
 
int shoff_in_atom = NotAssigned
 
int atom_last_function = NotAssigned
 
int atom_last_shell = 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_obsdfnsh
 
}; 
 
union {
   int   atom_df_last_function = NotAssigned
 
   int   atom_obs_last_function
 
}; 
 
union {
   int   atom_df_last_shell = NotAssigned
 
   int   atom_obs_last_shell
 
}; 
 

Protected Member Functions

void init ()
 

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

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