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input_cp2k_nnp.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 Creates the NNP section of the input
10!> \author Christoph Schran (christoph.schran@rub.de)
11!> \date 2020-10-10
12! **************************************************************************************************
13MODULE input_cp2k_nnp
14
15 USE bibliography, ONLY: behler2007,&
16 behler2011,&
17 schran2020a,&
18 schran2020b
19 USE cp_output_handling, ONLY: cp_print_key_section_create,&
20 medium_print_level
21 USE cp_units, ONLY: cp_unit_to_cp2k
22 USE input_keyword_types, ONLY: keyword_create,&
23 keyword_release,&
24 keyword_type
25 USE input_section_types, ONLY: section_add_keyword,&
26 section_add_subsection,&
27 section_create,&
28 section_release,&
29 section_type
30 USE input_val_types, ONLY: char_t,&
31 real_t
32 USE kinds, ONLY: dp
33#include "./base/base_uses.f90"
34
35 IMPLICIT NONE
36 PRIVATE
37
38 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
39 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_nnp'
40
41 PUBLIC :: create_nnp_section
42
43CONTAINS
44
45! **************************************************************************************************
46!> \brief Create the input section for NNP
47!> \param section the section to create
48!> \date 2020-10-10
49!> \author Christoph Schran (christoph.schran@rub.de)
50! **************************************************************************************************
51 SUBROUTINE create_nnp_section(section)
52 TYPE(section_type), POINTER :: section
53
54 TYPE(keyword_type), POINTER :: keyword
55 TYPE(section_type), POINTER :: subsection, subsubsection
56
57 cpassert(.NOT. ASSOCIATED(section))
58 CALL section_create(section, __location__, name="NNP", &
59 description="This section contains all information to run a "// &
60 "Neural Network Potential (NNP) calculation.", &
61 n_keywords=3, n_subsections=3, repeats=.false., &
62 citations=(/behler2007, behler2011, schran2020a, schran2020b/))
63
64 NULLIFY (subsection, subsubsection, keyword)
65
66 CALL keyword_create(keyword, __location__, name="NNP_INPUT_FILE_NAME", &
67 description="File containing the input information for "// &
68 "the setup of the NNP (n2p2/RuNNer format).", &
69 repeats=.false., default_lc_val="input.nn")
70 CALL section_add_keyword(section, keyword)
71 CALL keyword_release(keyword)
72 CALL keyword_create(keyword, __location__, name="SCALE_FILE_NAME", &
73 description="File containing the scaling information for "// &
74 "the symmetry functions of the NNP.", &
75 repeats=.false., default_lc_val="scaling.data")
76 CALL section_add_keyword(section, keyword)
77 CALL keyword_release(keyword)
78
79 ! BIAS subsection
80 CALL section_create(subsection, __location__, name="BIAS", &
81 description="Section to bias the committee disagreement (sigma) by "// &
82 "E = 0.5 * K_B * (sigma - SIGMA_0)**2, if sigma > SIGMA_0.", &
83 n_keywords=2, n_subsections=0, repeats=.false., &
84 citations=(/schran2020b/))
85 CALL keyword_create(keyword, __location__, name="K_B", &
86 description="Harmonic spring constant of the bias potential [1/hartree].", &
87 repeats=.false., &
88 n_var=1, &
89 type_of_var=real_t, &
90 default_r_val=cp_unit_to_cp2k(value=0.1_dp, unit_str="hartree^-1"), &
91 unit_str="hartree^-1", &
92 usage="K_B [hartree^-1] 0.1")
93 CALL section_add_keyword(subsection, keyword)
94 CALL keyword_release(keyword)
95 CALL keyword_create(keyword, __location__, name="SIGMA_0", &
96 description="Shift of the harmonic bias potential.", &
97 repeats=.false., &
98 n_var=1, &
99 type_of_var=real_t, &
100 default_r_val=cp_unit_to_cp2k(value=0.1_dp, unit_str="hartree"), &
101 unit_str="hartree", &
102 usage="SIGMA_0 [hartree] 0.1")
103 CALL section_add_keyword(subsection, keyword)
104 CALL keyword_release(keyword)
105 CALL keyword_create(keyword, __location__, name="ALIGN_NNP_ENERGIES", &
106 description="Remove PES shifts within the committee by "// &
107 "subtracting energy for each committee member. Provide "// &
108 "one number per C-NNP member.", &
109 repeats=.false., &
110 n_var=-1, &
111 type_of_var=real_t, &
112 usage="ALIGN_NNP_ENERGIES <REAL> <REAL> ... <REAL>")
113 CALL section_add_keyword(subsection, keyword)
114 CALL keyword_release(keyword)
115 ! print bias subsubsection:
116 CALL create_nnp_bias_print_section(subsubsection)
117 CALL section_add_subsection(subsection, subsubsection)
118 CALL section_release(subsubsection)
119
120 CALL section_add_subsection(section, subsection)
121 CALL section_release(subsection)
122 ! end BIAS subsection
123
124 CALL section_create(subsection, __location__, name="MODEL", &
125 description="Section for a single NNP model. "// &
126 "If this section is repeated, a committee model (C-NNP) "// &
127 "is used where the NNP members share the same symmetry functions.", &
128 n_keywords=1, n_subsections=0, repeats=.true.)
129 CALL keyword_create(keyword, __location__, name="WEIGHTS", &
130 description="File containing the weights for the "// &
131 "artificial neural networks of the NNP. "// &
132 "The specified name is extended by .XXX.data", &
133 repeats=.false., default_lc_val="weights")
134 CALL section_add_keyword(subsection, keyword)
135 CALL keyword_release(keyword)
136 CALL section_add_subsection(section, subsection)
137 CALL section_release(subsection)
138
139 CALL create_nnp_print_section(subsection)
140 CALL section_add_subsection(section, subsection)
141 CALL section_release(subsection)
142
143 END SUBROUTINE create_nnp_section
144
145! **************************************************************************************************
146!> \brief Creates the print section for the nnp subsection
147!> \param section the section to create
148!> \date 2020-10-10
149!> \author Christoph Schran (christoph.schran@rub.de)
150! **************************************************************************************************
151 SUBROUTINE create_nnp_print_section(section)
152 TYPE(section_type), POINTER :: section
153
154 TYPE(keyword_type), POINTER :: keyword
155 TYPE(section_type), POINTER :: print_key
156
157 cpassert(.NOT. ASSOCIATED(section))
158 CALL section_create(section, __location__, name="PRINT", &
159 description="Section of possible print options in NNP code.", &
160 n_keywords=0, n_subsections=5, repeats=.false.)
161
162 NULLIFY (print_key, keyword)
163
164 CALL cp_print_key_section_create(print_key, __location__, "ENERGIES", &
165 description="Controls the printing of the NNP energies.", &
166 print_level=medium_print_level, common_iter_levels=1)
167 CALL section_add_subsection(section, print_key)
168 CALL section_release(print_key)
169
170 CALL cp_print_key_section_create(print_key, __location__, "FORCES", &
171 description="Controls the printing of the NNP forces.", &
172 print_level=medium_print_level, common_iter_levels=1)
173 CALL section_add_subsection(section, print_key)
174 CALL section_release(print_key)
175
176 CALL cp_print_key_section_create(print_key, __location__, "FORCES_SIGMA", &
177 description="Controls the printing of the STD per atom of the NNP forces.", &
178 print_level=medium_print_level, common_iter_levels=1)
179 CALL section_add_subsection(section, print_key)
180 CALL section_release(print_key)
181
182 CALL cp_print_key_section_create(print_key, __location__, "EXTRAPOLATION", &
183 description="If activated, output structures with extrapolation "// &
184 "warning in xyz-format", &
185 print_level=medium_print_level, common_iter_levels=1)
186 CALL section_add_subsection(section, print_key)
187 CALL section_release(print_key)
188
189 CALL cp_print_key_section_create(print_key, __location__, "SUM_FORCE", &
190 description="If activated, output summed force over specified atoms. "// &
191 "Used in Green-Kubo relation for friction at liquid-solid interfaces.", &
192 print_level=medium_print_level, common_iter_levels=1)
193
194 CALL keyword_create(keyword, __location__, name="ATOM_LIST", &
195 description="List of atoms over which to calculate summed force", &
196 usage="ATOM_LISTS {O} {H} .. {X}", repeats=.false., &
197 n_var=-1, type_of_var=char_t)
198 CALL section_add_keyword(print_key, keyword)
199 CALL keyword_release(keyword)
200
201 CALL section_add_subsection(section, print_key)
202 CALL section_release(print_key)
203
204 END SUBROUTINE create_nnp_print_section
205
206! **************************************************************************************************
207!> \brief Creates the print section for the nnp bias subsubsection
208!> \param section the section to create
209!> \date 2020-10-10
210!> \author Christoph Schran (christoph.schran@rub.de)
211! **************************************************************************************************
212 SUBROUTINE create_nnp_bias_print_section(section)
213 TYPE(section_type), POINTER :: section
214
215 TYPE(section_type), POINTER :: print_key
216
217 cpassert(.NOT. ASSOCIATED(section))
218 CALL section_create(section, __location__, name="PRINT", &
219 description="Section of possible print options in NNP code.", &
220 n_keywords=0, n_subsections=3, repeats=.false.)
221
222 NULLIFY (print_key)
223
224 CALL cp_print_key_section_create(print_key, __location__, "BIAS_ENERGY", &
225 description="Controls the printing of the BIAS energy.", &
226 print_level=medium_print_level, common_iter_levels=1)
227 CALL section_add_subsection(section, print_key)
228 CALL section_release(print_key)
229
230 CALL cp_print_key_section_create(print_key, __location__, "BIAS_FORCES", &
231 description="Controls the printing of the BIAS forces.", &
232 print_level=medium_print_level, common_iter_levels=1)
233 CALL section_add_subsection(section, print_key)
234 CALL section_release(print_key)
235
236 END SUBROUTINE create_nnp_bias_print_section
237
238END MODULE input_cp2k_nnp
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:28
bibliography::schran2020b
integer, save, public schran2020b
Definition bibliography.F:43
bibliography::schran2020a
integer, save, public schran2020a
Definition bibliography.F:43
bibliography::behler2011
integer, save, public behler2011
Definition bibliography.F:43
bibliography::behler2007
integer, save, public behler2007
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::medium_print_level
integer, parameter, public medium_print_level
Definition cp_output_handling.F:73
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
cp_units
unit conversion facility
Definition cp_units.F:30
cp_units::cp_unit_to_cp2k
real(kind=dp) function, public cp_unit_to_cp2k(value, unit_str, defaults, power)
converts to the internal cp2k units to the given unit
Definition cp_units.F:1150
input_cp2k_nnp
Creates the NNP section of the input.
Definition input_cp2k_nnp.F:13
input_cp2k_nnp::create_nnp_section
subroutine, public create_nnp_section(section)
Create the input section for NNP.
Definition input_cp2k_nnp.F:52
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::real_t
integer, parameter, public real_t
Definition input_val_types.F:41
input_val_types::char_t
integer, parameter, public char_t
Definition input_val_types.F:41
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
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