Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 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 9238 : SUBROUTINE create_atprop_section(section)
40 : TYPE(section_type), POINTER :: section
41 :
42 : TYPE(keyword_type), POINTER :: keyword
43 :
44 9238 : 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 18476 : citations=(/Kikuchi2009/))
50 :
51 9238 : 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 9238 : lone_keyword_l_val=.TRUE.)
60 9238 : CALL section_add_keyword(section, keyword)
61 9238 : CALL keyword_release(keyword)
62 :
63 9238 : END SUBROUTINE create_atprop_section
64 :
65 : END MODULE input_cp2k_atprop
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