(git:ccc2433)
input_cp2k_atprop.F
Go to the documentation of this file.
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  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  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  lone_keyword_l_val=.true.)
70  CALL section_add_keyword(section, keyword)
71  CALL keyword_release(keyword)
72 
73  END SUBROUTINE create_atprop_section
74 
75 END MODULE input_cp2k_atprop
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition: bibliography.F:28
bibliography::kikuchi2009
integer, save, public kikuchi2009
Definition: bibliography.F:43
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:426
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)
creates a list of keywords
Definition: input_section_types.F:156
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:504