rel_control_types::rel_control_type Struct Reference

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

List of all members.

Private Attributes
INTEGER	rel_method
INTEGER	rel_DKH_order
INTEGER	rel_DKH_transformation
INTEGER	rel_z_cutoff
INTEGER	rel_potential
INTEGER	ref_count

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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 56 of file rel_control_types.f90.

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Member Data Documentation

INTEGER rel_control_types::rel_control_type::ref_count [private]

Definition at line 62 of file rel_control_types.f90.

INTEGER rel_control_types::rel_control_type::rel_DKH_order [private]

Definition at line 58 of file rel_control_types.f90.

INTEGER rel_control_types::rel_control_type::rel_DKH_transformation [private]

Definition at line 59 of file rel_control_types.f90.

INTEGER rel_control_types::rel_control_type::rel_method [private]

Definition at line 57 of file rel_control_types.f90.

INTEGER rel_control_types::rel_control_type::rel_potential [private]

Definition at line 61 of file rel_control_types.f90.

INTEGER rel_control_types::rel_control_type::rel_z_cutoff [private]

Definition at line 60 of file rel_control_types.f90.

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

• rel_control_types.f90