AllElectronType

AllElectronType

Section System::Species
Type integer
Default no

Selects the type of all-electron species that applies by default to all atoms. This is not compatible with PseudopotentialSet, but it is compatible with the Species block.

The three types differ in what they support: full_delta and full_anc work with curvilinear coordinates (see CurvMethod), full_gaussian works with curv_gygi and curv_modine but not with curv_briggs. For periodic systems, full_gaussian is not implemented and full_anc is experimental.

The relevant parameter is AllElectronSigma for full_gaussian and AllElectronANCParam for full_anc; full_delta takes neither. A parameter set for a type that does not use it is ignored, and a warning is printed.

Options:

• no:
  Do not specify any default all-electron type of species. All species must be specified in the Species block.
  
• full_delta:
  All atoms are supposed to be by default of type species_full_delta.
  
• full_gaussian:
  All atoms are supposed to be by default of type species_full_gaussian.
  
• full_anc:
  All atoms are supposed to be by default of type species_full_anc.
  

 call parse_variable(namespace, 'AllElectronType', OPTION__ALLELECTRONTYPE__NO, factory%default_allelectron_type)