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input_cp2k_embed.F
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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 builds the input structure for the EMBED environment: clone of MIXED environment
10!> \author Vladimir Rybkin - University of Zurich
11! **************************************************************************************************
12MODULE input_cp2k_embed
13 USE bibliography, ONLY: heaton_burgess2007,&
14 huang2011
15 USE cp_output_handling, ONLY: add_last_numeric,&
16 cp_print_key_section_create,&
17 low_print_level
18 USE input_constants, ONLY: dfet,&
19 dmfet
20 USE input_keyword_types, ONLY: keyword_create,&
21 keyword_release,&
22 keyword_type
23 USE input_section_types, ONLY: section_add_keyword,&
24 section_add_subsection,&
25 section_create,&
26 section_release,&
27 section_type
28 USE input_val_types, ONLY: integer_t
29 USE string_utilities, ONLY: s2a
30#include "./base/base_uses.f90"
31
32 IMPLICIT NONE
33 PRIVATE
34
35 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
36 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_embed'
37
38 PUBLIC :: create_embed_section
39
40CONTAINS
41
42! **************************************************************************************************
43!> \brief Create the input section for EMBED: clone of the subroutines for MIXED
44!> \param section the section to create
45!> \author Vladimir Rybkin
46! **************************************************************************************************
47 SUBROUTINE create_embed_section(section)
48 TYPE(section_type), POINTER :: section
49
50 TYPE(keyword_type), POINTER :: keyword
51 TYPE(section_type), POINTER :: sub2section, sub3section, subsection
52
53 cpassert(.NOT. ASSOCIATED(section))
54 CALL section_create(section, __location__, name="EMBED", &
55 description="This section contains all information to run embedded "// &
56 "calculations.", &
57 n_keywords=1, n_subsections=0, repeats=.false., &
58 citations=(/huang2011, heaton_burgess2007/))
59 NULLIFY (keyword, subsection)
60
61 CALL keyword_create(keyword, __location__, name="EMBED_METHOD", &
62 description="Select DFET or DMFET.", &
63 usage="EMBED_METHOD DFET", &
64 default_i_val=dfet, &
65 enum_c_vals=s2a("DFET", "DMFET"), &
66 enum_desc=s2a("DFET", "DMFET"), &
67 enum_i_vals=(/dfet, dmfet/))
68 CALL section_add_keyword(section, keyword)
69 CALL keyword_release(keyword)
70
71 ! Group partitioning
72 CALL keyword_create(keyword, __location__, name="GROUP_PARTITION", &
73 description="gives the exact number of processors for each group."// &
74 " If not specified processors allocated will be equally distributed for"// &
75 " the specified subforce_eval, trying to build a number of groups equal to the"// &
76 " number of subforce_eval specified.", &
77 usage="group_partition 2 2 4 2 4 ", type_of_var=integer_t, n_var=-1)
78 CALL section_add_keyword(section, keyword)
79 CALL keyword_release(keyword)
80
81 CALL keyword_create(keyword, __location__, name="NGROUPS", variants=(/"NGROUP"/), &
82 description="Gives the wanted number of groups. Currently must be set to 1", &
83 usage="ngroups 4", type_of_var=integer_t, default_i_val=1)
84 CALL section_add_keyword(section, keyword)
85 CALL keyword_release(keyword)
86
87 ! Mapping of atoms
88 NULLIFY (sub2section, sub3section)
89 CALL section_create(subsection, __location__, name="MAPPING", &
90 description="Defines the mapping of atoms for the different force_eval with the mixed force_eval."// &
91 " The default is to have a mapping 1-1 between atom index (i.e. all force_eval share the same"// &
92 " geometrical structure). The mapping is based on defining fragments and the mapping the"// &
93 " fragments between the several force_eval and the mixed force_eval", &
94 n_keywords=1, n_subsections=0, repeats=.true.)
95
96 ! Mixed force_eval
97 CALL section_create(sub2section, __location__, name="FORCE_EVAL_EMBED", &
98 description="Defines the fragments for the embedding force_eval (reference)", &
99 n_keywords=1, n_subsections=0, repeats=.true.)
100
101 CALL section_create(sub3section, __location__, name="FRAGMENT", &
102 description="Fragment definition", &
103 n_keywords=1, n_subsections=0, repeats=.true.)
104
105 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
106 description="Defines the index of the fragment defined", &
107 usage="<INTEGER>", type_of_var=integer_t, n_var=1)
108 CALL section_add_keyword(sub3section, keyword)
109 CALL keyword_release(keyword)
110
111 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
112 description="Starting and ending atomic index defining one fragment must be provided", &
113 usage="{Integer} {Integer}", type_of_var=integer_t, n_var=2, repeats=.true.)
114 CALL section_add_keyword(sub3section, keyword)
115 CALL keyword_release(keyword)
116
117 CALL section_add_subsection(sub2section, sub3section)
118 CALL section_release(sub3section)
119 CALL section_add_subsection(subsection, sub2section)
120 CALL section_release(sub2section)
121
122 ! All other force_eval
123 CALL section_create(sub2section, __location__, name="FORCE_EVAL", &
124 description="Defines the fragments and the mapping for each force_eval (an integer index (ID) "// &
125 "needs to be provided as parameter)", &
126 n_keywords=1, n_subsections=0, repeats=.true.)
127
128 CALL keyword_create( &
129 keyword, __location__, name="DEFINE_FRAGMENTS", &
130 description="Specify the fragments definition of the force_eval through the fragments of the"// &
131 " force_eval_embed. This avoids the pedantic definition of the fragments for the force_eval,"// &
132 " assuming the order of the fragments for the specified force_eval is the same as the sequence"// &
133 " of integers provided. Easier to USE should be preferred to the specification of the single fragments.", &
134 usage="DEFINE_FRAGMENTS <INTEGER> .. <INTEGER>", type_of_var=integer_t, n_var=-1)
135 CALL section_add_keyword(sub2section, keyword)
136 CALL keyword_release(keyword)
137
138 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
139 description="Defines the index of the force_eval for which fragments and mappings are provided", &
140 usage="<INTEGER>", type_of_var=integer_t, n_var=1)
141 CALL section_add_keyword(sub2section, keyword)
142 CALL keyword_release(keyword)
143
144 CALL section_create(sub3section, __location__, name="FRAGMENT", &
145 description="Fragment definition", &
146 n_keywords=1, n_subsections=0, repeats=.true.)
147
148 CALL keyword_create(keyword, __location__, name="_SECTION_PARAMETERS_", &
149 description="Defines the index of the fragment defined", &
150 usage="<INTEGER>", type_of_var=integer_t, n_var=1)
151 CALL section_add_keyword(sub3section, keyword)
152 CALL keyword_release(keyword)
153
154 CALL keyword_create(keyword, __location__, name="_DEFAULT_KEYWORD_", &
155 description="Starting and ending atomic index defining one fragment must be provided", &
156 usage="{Integer} {Integer}", type_of_var=integer_t, n_var=2, repeats=.false.)
157 CALL section_add_keyword(sub3section, keyword)
158 CALL keyword_release(keyword)
159
160 CALL keyword_create(keyword, __location__, name="MAP", &
161 description="Provides the index of the fragment of the MIXED force_eval mapped on the"// &
162 " locally defined fragment.", &
163 usage="MAP <INTEGER>", type_of_var=integer_t, n_var=1, repeats=.false.)
164 CALL section_add_keyword(sub3section, keyword)
165 CALL keyword_release(keyword)
166
167 CALL section_add_subsection(sub2section, sub3section)
168 CALL section_release(sub3section)
169 CALL section_add_subsection(subsection, sub2section)
170 CALL section_release(sub2section)
171
172 CALL section_add_subsection(section, subsection)
173 CALL section_release(subsection)
174
175 CALL create_print_embed_section(subsection)
176 CALL section_add_subsection(section, subsection)
177 CALL section_release(subsection)
178 END SUBROUTINE create_embed_section
179
180! **************************************************************************************************
181!> \brief Create the print section for embedding
182!> \param section the section to create
183!> \author Vladimir Rybkin
184! **************************************************************************************************
185 SUBROUTINE create_print_embed_section(section)
186 TYPE(section_type), POINTER :: section
187
188 TYPE(section_type), POINTER :: print_key
189
190 cpassert(.NOT. ASSOCIATED(section))
191 CALL section_create(section, __location__, name="print", &
192 description="Section of possible print options in EMBED env.", &
193 n_keywords=0, n_subsections=1, repeats=.false.)
194
195 NULLIFY (print_key)
196
197 CALL cp_print_key_section_create(print_key, __location__, "PROGRAM_RUN_INFO", &
198 description="Controls the printing of information during the evaluation of "// &
199 "the embedding environment. ", &
200 print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
201 CALL section_add_subsection(section, print_key)
202 CALL section_release(print_key)
203
204 END SUBROUTINE create_print_embed_section
205
206END MODULE input_cp2k_embed
string_utilities::s2a
Definition string_utilities.F:48
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:28
bibliography::huang2011
integer, save, public huang2011
Definition bibliography.F:43
bibliography::heaton_burgess2007
integer, save, public heaton_burgess2007
Definition bibliography.F:43
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::low_print_level
integer, parameter, public low_print_level
Definition cp_output_handling.F:73
cp_output_handling::add_last_numeric
integer, parameter, public add_last_numeric
Definition cp_output_handling.F:70
cp_output_handling::cp_print_key_section_create
subroutine, public cp_print_key_section_create(print_key_section, location, name, description, print_level, each_iter_names, each_iter_values, add_last, filename, common_iter_levels, citations, unit_str)
creates a print_key section
Definition cp_output_handling.F:174
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::dmfet
integer, parameter, public dmfet
Definition input_constants.F:1246
input_constants::dfet
integer, parameter, public dfet
Definition input_constants.F:1246
input_cp2k_embed
builds the input structure for the EMBED environment: clone of MIXED environment
Definition input_cp2k_embed.F:12
input_cp2k_embed::create_embed_section
subroutine, public create_embed_section(section)
Create the input section for EMBED: clone of the subroutines for MIXED.
Definition input_cp2k_embed.F:48
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
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition input_section_types.F:560
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:231
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::integer_t
integer, parameter, public integer_t
Definition input_val_types.F:41
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
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