dd/d69/rel__control__types_8F_source.html

!--------------------------------------------------------------------------------------------------!

!   CP2K: A general program to perform molecular dynamics simulations                              !

!   Copyright 2000-2025 CP2K developers group <https://cp2k.org>                                   !

!                                                                                                  !

!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !

!--------------------------------------------------------------------------------------------------!


! **************************************************************************************************

!> \brief parameters that control a relativistic calculation

!> \par History

!>      09.2002 created [fawzi] (as scf_control_types.F)

!>      10.2008 modified for relativistic control types (Jens Thar)

!> \author Fawzi Mohamed

! **************************************************************************************************

MODULE rel_control_types


   USE input_constants,                 ONLY: rel_none,&

                                              rel_pot_full,&

                                              rel_trans_full,&

                                              rel_zora_full

   USE input_section_types,             ONLY: section_vals_get_subs_vals,&

                                              section_vals_type,&

                                              section_vals_val_get

#include "./base/base_uses.f90"


   IMPLICIT NONE


   PRIVATE


   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'rel_control_types'

   LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.


   ! Public data types


   PUBLIC :: rel_control_type


   ! Public subroutines


   PUBLIC :: rel_c_create, &

             rel_c_read_parameters, &

             rel_c_release


! **************************************************************************************************

!> \brief contains the parameters needed by a relativistic calculation

!> \param method used relativistic method (NONE, DKH)

!> \param DKH_order order of the DKH transformation (2,3)

!> \param transformation used blocks of the full matrix (FULL, MOLECULE, ATOM)

!> \param z_cutoff considered range of the Coulomb interaction

!> \param potential nuclear electron Coulomb potential (FULL, ERFC)

!> \par History

!>      09.2002 created [fawzi] for scf_control_type

!>      10.2008 copied to rel_control_type [JT]

!> \author Fawzi Mohamed

! **************************************************************************************************


   TYPE rel_control_type

      INTEGER                               :: rel_method = -1

      INTEGER                               :: rel_dkh_order = -1

      INTEGER                               :: rel_zora_type = -1

      INTEGER                               :: rel_transformation = -1

      INTEGER                               :: rel_z_cutoff = -1

      INTEGER                               :: rel_potential = -1

   END TYPE rel_control_type


CONTAINS


! **************************************************************************************************

!> \brief allocates and initializes an rel control object with the default values

!> \param rel_control the object to initialize

!> \par History

!>      09.2002 created [fawzi] for scf_control_type

!>      10.2008 copied to rel_control_type [JT]

!> \author Fawzi Mohamed

! **************************************************************************************************


   SUBROUTINE rel_c_create(rel_control)


      TYPE(rel_control_type), INTENT(OUT)                :: rel_control


      ! Load the default values


      rel_control%rel_method = rel_none

      rel_control%rel_DKH_order = 2

      rel_control%rel_ZORA_type = rel_zora_full

      rel_control%rel_transformation = rel_trans_full

      rel_control%rel_z_cutoff = 1

      rel_control%rel_potential = rel_pot_full


   END SUBROUTINE rel_c_create


! **************************************************************************************************

!> \brief releases the given rel_control (see cp2k/doc/ReferenceCounting.html)

!> \param rel_control the object to free

!> \par History

!>      09.2002 created [fawzi] for scf_control_type

!>      10.2008 copied to rel_control_type [JT]

!> \author Fawzi Mohamed

!> \note

!>      at the moment does nothing

! **************************************************************************************************


   SUBROUTINE rel_c_release(rel_control)


      TYPE(rel_control_type), INTENT(IN)                 :: rel_control


      mark_used(rel_control)


   END SUBROUTINE rel_c_release


! **************************************************************************************************

!> \brief reads the parameters of the relativistic section into the given rel_control

!> \param rel_control the object that wil contain the values read

!> \param dft_section ...

!> \par History

!>      05.2001 created [Matthias] for scf_control_type

!>      09.2002 created separated scf_control type [fawzi]

!>      10.2008 copied to rel_control_type [JT]

!> \author Matthias Krack

! **************************************************************************************************


   SUBROUTINE rel_c_read_parameters(rel_control, dft_section)


      TYPE(rel_control_type), INTENT(INOUT)              :: rel_control

      TYPE(section_vals_type), POINTER                   :: dft_section


      TYPE(section_vals_type), POINTER                   :: rel_section


      cpassert(ASSOCIATED(dft_section))


      rel_section => section_vals_get_subs_vals(dft_section, "RELATIVISTIC")

      CALL section_vals_val_get(rel_section, "method", &

                                i_val=rel_control%rel_method)

      CALL section_vals_val_get(rel_section, "DKH_order", &

                                i_val=rel_control%rel_DKH_order)

      CALL section_vals_val_get(rel_section, "ZORA_TYPE", &

                                i_val=rel_control%rel_zora_type)

      CALL section_vals_val_get(rel_section, "transformation", &

                                i_val=rel_control%rel_transformation)

      CALL section_vals_val_get(rel_section, "z_cutoff", &

                                i_val=rel_control%rel_z_cutoff)

      CALL section_vals_val_get(rel_section, "potential", &

                                i_val=rel_control%rel_potential)


   END SUBROUTINE rel_c_read_parameters


END MODULE rel_control_types

input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17

input_constants::rel_zora_full
integer, parameter, public rel_zora_full
Definition input_constants.F:612

input_constants::rel_pot_full
integer, parameter, public rel_pot_full
Definition input_constants.F:618

input_constants::rel_trans_full
integer, parameter, public rel_trans_full
Definition input_constants.F:615

input_constants::rel_none
integer, parameter, public rel_none
Definition input_constants.F:609

input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15

input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731

input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047

rel_control_types
parameters that control a relativistic calculation
Definition rel_control_types.F:15

rel_control_types::rel_c_create
subroutine, public rel_c_create(rel_control)
allocates and initializes an rel control object with the default values
Definition rel_control_types.F:75

rel_control_types::rel_c_read_parameters
subroutine, public rel_c_read_parameters(rel_control, dft_section)
reads the parameters of the relativistic section into the given rel_control
Definition rel_control_types.F:118

rel_control_types::rel_c_release
subroutine, public rel_c_release(rel_control)
releases the given rel_control (see cp2k/doc/ReferenceCounting.html)
Definition rel_control_types.F:100

input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127

rel_control_types::rel_control_type
contains the parameters needed by a relativistic calculation
Definition rel_control_types.F:55