Line data    Source code

       1             : !--------------------------------------------------------------------------------------------------!
       2             : !   CP2K: A general program to perform molecular dynamics simulations                              !
       3             : !   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                   !
       4             : !                                                                                                  !
       5             : !   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
       6             : !--------------------------------------------------------------------------------------------------!
       7             : 
       8             : ! **************************************************************************************************
       9             : !> \brief parameters that control a relativistic calculation
      10             : !> \par History
      11             : !>      09.2002 created [fawzi] (as scf_control_types.F)
      12             : !>      10.2008 modified for relativistic control types (Jens Thar)
      13             : !> \author Fawzi Mohamed
      14             : ! **************************************************************************************************
      15             : MODULE rel_control_types
      16             : 
      17             :    USE input_constants,                 ONLY: rel_none,&
      18             :                                               rel_pot_full,&
      19             :                                               rel_trans_full,&
      20             :                                               rel_zora_full
      21             :    USE input_section_types,             ONLY: section_vals_get_subs_vals,&
      22             :                                               section_vals_type,&
      23             :                                               section_vals_val_get
      24             : #include "./base/base_uses.f90"
      25             : 
      26             :    IMPLICIT NONE
      27             : 
      28             :    PRIVATE
      29             : 
      30             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'rel_control_types'
      31             :    LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
      32             : 
      33             :    ! Public data types
      34             : 
      35             :    PUBLIC :: rel_control_type
      36             : 
      37             :    ! Public subroutines
      38             : 
      39             :    PUBLIC :: rel_c_create, &
      40             :              rel_c_read_parameters, &
      41             :              rel_c_release
      42             : 
      43             : ! **************************************************************************************************
      44             : !> \brief contains the parameters needed by a relativistic calculation
      45             : !> \param method used relativistic method (NONE, DKH)
      46             : !> \param DKH_order order of the DKH transformation (2,3)
      47             : !> \param transformation used blocks of the full matrix (FULL, MOLECULE, ATOM)
      48             : !> \param z_cutoff considered range of the Coulomb interaction
      49             : !> \param potential nuclear electron Coulomb potential (FULL, ERFC)
      50             : !> \par History
      51             : !>      09.2002 created [fawzi] for scf_control_type
      52             : !>      10.2008 copied to rel_control_type [JT]
      53             : !> \author Fawzi Mohamed
      54             : ! **************************************************************************************************
      55             :    TYPE rel_control_type
      56             :       INTEGER                               :: rel_method
      57             :       INTEGER                               :: rel_DKH_order
      58             :       INTEGER                               :: rel_ZORA_type
      59             :       INTEGER                               :: rel_transformation
      60             :       INTEGER                               :: rel_z_cutoff
      61             :       INTEGER                               :: rel_potential
      62             :    END TYPE rel_control_type
      63             : 
      64             : CONTAINS
      65             : 
      66             : ! **************************************************************************************************
      67             : !> \brief allocates and initializes an rel control object with the default values
      68             : !> \param rel_control the object to initialize
      69             : !> \par History
      70             : !>      09.2002 created [fawzi] for scf_control_type
      71             : !>      10.2008 copied to rel_control_type [JT]
      72             : !> \author Fawzi Mohamed
      73             : ! **************************************************************************************************
      74        6550 :    SUBROUTINE rel_c_create(rel_control)
      75             : 
      76             :       TYPE(rel_control_type), INTENT(OUT)                :: rel_control
      77             : 
      78             :       ! Load the default values
      79             : 
      80        6550 :       rel_control%rel_method = rel_none
      81        6550 :       rel_control%rel_DKH_order = 2
      82        6550 :       rel_control%rel_ZORA_type = rel_zora_full
      83        6550 :       rel_control%rel_transformation = rel_trans_full
      84        6550 :       rel_control%rel_z_cutoff = 1
      85        6550 :       rel_control%rel_potential = rel_pot_full
      86             : 
      87        6550 :    END SUBROUTINE rel_c_create
      88             : 
      89             : ! **************************************************************************************************
      90             : !> \brief releases the given rel_control (see cp2k/doc/ReferenceCounting.html)
      91             : !> \param rel_control the object to free
      92             : !> \par History
      93             : !>      09.2002 created [fawzi] for scf_control_type
      94             : !>      10.2008 copied to rel_control_type [JT]
      95             : !> \author Fawzi Mohamed
      96             : !> \note
      97             : !>      at the moment does nothing
      98             : ! **************************************************************************************************
      99        6550 :    SUBROUTINE rel_c_release(rel_control)
     100             : 
     101             :       TYPE(rel_control_type), INTENT(IN)                 :: rel_control
     102             : 
     103             :       MARK_USED(rel_control)
     104             : 
     105        6550 :    END SUBROUTINE rel_c_release
     106             : 
     107             : ! **************************************************************************************************
     108             : !> \brief reads the parameters of the relativistic section into the given rel_control
     109             : !> \param rel_control the object that wil contain the values read
     110             : !> \param dft_section ...
     111             : !> \par History
     112             : !>      05.2001 created [Matthias] for scf_control_type
     113             : !>      09.2002 created separated scf_control type [fawzi]
     114             : !>      10.2008 copied to rel_control_type [JT]
     115             : !> \author Matthias Krack
     116             : ! **************************************************************************************************
     117        6550 :    SUBROUTINE rel_c_read_parameters(rel_control, dft_section)
     118             : 
     119             :       TYPE(rel_control_type), INTENT(INOUT)              :: rel_control
     120             :       TYPE(section_vals_type), POINTER                   :: dft_section
     121             : 
     122             :       TYPE(section_vals_type), POINTER                   :: rel_section
     123             : 
     124        6550 :       CPASSERT(ASSOCIATED(dft_section))
     125             : 
     126        6550 :       rel_section => section_vals_get_subs_vals(dft_section, "RELATIVISTIC")
     127             :       CALL section_vals_val_get(rel_section, "method", &
     128        6550 :                                 i_val=rel_control%rel_method)
     129             :       CALL section_vals_val_get(rel_section, "DKH_order", &
     130        6550 :                                 i_val=rel_control%rel_DKH_order)
     131             :       CALL section_vals_val_get(rel_section, "ZORA_TYPE", &
     132        6550 :                                 i_val=rel_control%rel_zora_type)
     133             :       CALL section_vals_val_get(rel_section, "transformation", &
     134        6550 :                                 i_val=rel_control%rel_transformation)
     135             :       CALL section_vals_val_get(rel_section, "z_cutoff", &
     136        6550 :                                 i_val=rel_control%rel_z_cutoff)
     137             :       CALL section_vals_val_get(rel_section, "potential", &
     138        6550 :                                 i_val=rel_control%rel_potential)
     139             : 
     140        6550 :    END SUBROUTINE rel_c_read_parameters
     141             : 
     142           0 : END MODULE rel_control_types