Struct.h

The Struct.h header file defines the data structure for an atom, where orbitals, shells and data blocks (consisting of n, alpha und constant values) are stored in a linked list.

Atom Data Structure

atom_ptr
:......... orbital_type_ptr
           :    :............. shell_ptr 
           :                   :       :... orbital_value_ptr
           :                   :            :
           :                   :            orbital_value_ptr
           :                   :            :
           :                   :            NULL
           :                   shell_ptr
           :                   :       :... . . .
           :                   NULL
           :
           orbital_type_ptr
           :    :............. . . .
           :
           NULL

Struct.h also defines the structures for the return values of XAOrbitalArray and XACalculateCreate.