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input_cp2k_atprop.F
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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! **************************************************************************************************
14MODULE 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
32CONTAINS
33
34! **************************************************************************************************
35!> \brief Creates the ATOMIC section
36!> \param section the section to create
37!> \author JHU
38! **************************************************************************************************
39 SUBROUTINE create_atprop_section(section)
40 TYPE(section_type), POINTER :: section
41
42 TYPE(keyword_type), POINTER :: keyword
43
44 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 citations=(/kikuchi2009/))
50
51 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 lone_keyword_l_val=.true.)
60 CALL section_add_keyword(section, keyword)
61 CALL keyword_release(keyword)
62
63 END SUBROUTINE create_atprop_section
64
65END MODULE input_cp2k_atprop
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::kikuchi2009
integer, save, public kikuchi2009
Definition bibliography.F:36
input_cp2k_atprop
input section for atomic properties
Definition input_cp2k_atprop.F:14
input_cp2k_atprop::create_atprop_section
subroutine, public create_atprop_section(section)
Creates the ATOMIC section.
Definition input_cp2k_atprop.F:40
input_keyword_types
represents keywords in an input
Definition input_keyword_types.F:14
input_keyword_types::keyword_release
subroutine, public keyword_release(keyword)
releases the given keyword (see doc/ReferenceCounting.html)
Definition input_keyword_types.F:439
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition input_keyword_types.F:155
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_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations, deprecation_notice)
creates a list of keywords
Definition input_section_types.F:158
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition input_section_types.F:511
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:88
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102