AOTruncation

AOTruncation

Section Atomic Orbitals
Type flag
Default ao_full

This option determines how Octopus will truncate the orbitals used for LDA+U. Except for the full method, the other options are only there to get a quick idea.

Options:

• ao_full:
  The full size of the orbitals used. The radius is controled by variable AOThreshold.
  
• ao_box:
  The radius of the orbitals are restricted to the size of the simulation box. This reduces the number of points used to discretize the orbitals. This is mostly a debug option, and one should be aware that changing the size of the simulation box will affect the result of the calculation. It is recommended to use ao_nlradius instead.
  
• ao_nlradius:
  The radius of the orbitals are restricted to the radius of the non-local part of the pseudopotential of the corresponding atom.
  

 call parse_variable(namespace, 'AOTruncation', OPTION__AOTRUNCATION__AO_FULL, this%truncation)