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sc::ShellData Struct Reference
Inheritance diagram for sc::ShellData:
Public Types | |
| template<typename Iterator > | |
| using | with_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 | ||
| GaussianBasisSet * | basis | |
| GaussianBasisSet * | dfbasis | |
| int | index = NotAssigned | |
| int | center = NotAssigned | |
| int | bfoff_in_atom = NotAssigned | |
Protected Member Functions | |
| void | init () |
Member Typedef Documentation
◆ with_iterator
template<typename Iterator >
| using sc::ShellData::with_iterator |
Initial value:
BasisElementIteratorDereference<ShellData, Iterator>
The documentation for this struct was generated from the following file:
- src/lib/chemistry/qc/scf/cadf/iters.h