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 input section for atomic properties
      10             : !> \par History
      11             : !>      07.2011 created
      12             : !> \author JHU
      13             : ! **************************************************************************************************
      14             : MODULE input_cp2k_atprop
      15             :    USE bibliography,                    ONLY: Kikuchi2009
      16             :    USE input_keyword_types,             ONLY: keyword_create,&
      17             :                                               keyword_release,&
      18             :                                               keyword_type
      19             :    USE input_section_types,             ONLY: section_add_keyword,&
      20             :                                               section_create,&
      21             :                                               section_type
      22             : #include "./base/base_uses.f90"
      23             : 
      24             :    IMPLICIT NONE
      25             :    PRIVATE
      26             : 
      27             :    LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
      28             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_atprop'
      29             : 
      30             :    PUBLIC :: create_atprop_section
      31             : 
      32             : CONTAINS
      33             : 
      34             : ! **************************************************************************************************
      35             : !> \brief Creates the ATOMIC section
      36             : !> \param section the section to create
      37             : !> \author JHU
      38             : ! **************************************************************************************************
      39        8392 :    SUBROUTINE create_atprop_section(section)
      40             :       TYPE(section_type), POINTER                        :: section
      41             : 
      42             :       TYPE(keyword_type), POINTER                        :: keyword
      43             : 
      44        8392 :       CPASSERT(.NOT. ASSOCIATED(section))
      45             :       CALL section_create(section, __LOCATION__, name="ATOMIC", &
      46             :                           description="Controls the calculation of atomic properties. "// &
      47             :                           "Printing is controlled by FORCE_EVAL / PRINT / PROGRAM_RUN_INFO", &
      48             :                           repeats=.FALSE., &
      49       16784 :                           citations=(/Kikuchi2009/))
      50             : 
      51        8392 :       NULLIFY (keyword)
      52             : 
      53             :       CALL keyword_create(keyword, __LOCATION__, name="ENERGY", &
      54             :                           description="Calculate atomic energies ", &
      55             :                           usage="ENERGY {logical}", &
      56             :                           repeats=.FALSE., &
      57             :                           n_var=1, &
      58             :                           default_l_val=.FALSE., &
      59        8392 :                           lone_keyword_l_val=.TRUE.)
      60        8392 :       CALL section_add_keyword(section, keyword)
      61        8392 :       CALL keyword_release(keyword)
      62             : 
      63             :       CALL keyword_create(keyword, __LOCATION__, name="PRESSURE", &
      64             :                           description="Calculate atomic pressure tensors ", &
      65             :                           usage="PRESSURE {logical}", &
      66             :                           repeats=.FALSE., &
      67             :                           n_var=1, &
      68             :                           default_l_val=.FALSE., &
      69        8392 :                           lone_keyword_l_val=.TRUE.)
      70        8392 :       CALL section_add_keyword(section, keyword)
      71        8392 :       CALL keyword_release(keyword)
      72             : 
      73        8392 :    END SUBROUTINE create_atprop_section
      74             : 
      75             : END MODULE input_cp2k_atprop