rel_control_types::rel_control_type Type Reference

contains the parameters needed by a relativistic calculation More...

Data Fields
integer	rel_method
integer	rel_dkh_order
integer	rel_zora_type
integer	rel_transformation
integer	rel_z_cutoff
integer	rel_potential

Detailed Description

contains the parameters needed by a relativistic calculation

Parameters

method	used relativistic method (NONE, DKH)
DKH_order	order of the DKH transformation (2,3)
transformation	used blocks of the full matrix (FULL, MOLECULE, ATOM)
z_cutoff	considered range of the Coulomb interaction
potential	nuclear electron Coulomb potential (FULL, ERFC)

History

09.2002 created [fawzi] for scf_control_type 10.2008 copied to rel_control_type [JT]

Author

Fawzi Mohamed

Definition at line 55 of file rel_control_types.F.

Field Documentation

rel_method

integer rel_control_types::rel_control_type::rel_method

Definition at line 56 of file rel_control_types.F.

rel_dkh_order

integer rel_control_types::rel_control_type::rel_dkh_order

Definition at line 57 of file rel_control_types.F.

rel_zora_type

integer rel_control_types::rel_control_type::rel_zora_type

Definition at line 58 of file rel_control_types.F.

rel_transformation

integer rel_control_types::rel_control_type::rel_transformation

Definition at line 59 of file rel_control_types.F.

rel_z_cutoff

integer rel_control_types::rel_control_type::rel_z_cutoff

Definition at line 60 of file rel_control_types.F.

rel_potential

integer rel_control_types::rel_control_type::rel_potential

Definition at line 61 of file rel_control_types.F.

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The documentation for this type was generated from the following file:

• rel_control_types.F