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input_cp2k_nnp.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 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!> \author Dhruv Sharma (ds2173@cam.ac.uk)
12!> \date 2020-10-10
13! **************************************************************************************************
14MODULE input_cp2k_nnp
15
16 USE bibliography, ONLY: behler2007,&
17 behler2011,&
18 schran2020a,&
19 schran2020b
20 USE cp_output_handling, ONLY: cp_print_key_section_create,&
21 medium_print_level
22 USE cp_units, ONLY: cp_unit_to_cp2k
23 USE input_keyword_types, ONLY: keyword_create,&
24 keyword_release,&
25 keyword_type
26 USE input_section_types, ONLY: section_add_keyword,&
27 section_add_subsection,&
28 section_create,&
29 section_release,&
30 section_type
31 USE input_val_types, ONLY: char_t,&
32 integer_t,&
33 real_t
34 USE kinds, ONLY: dp
35#include "./base/base_uses.f90"
36
37 IMPLICIT NONE
38 PRIVATE
39
40 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .false.
41 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_nnp'
42
43 PUBLIC :: create_nnp_section
44
45CONTAINS
46
47! **************************************************************************************************
48!> \brief Create the input section for NNP
49!> \param section the section to create
50!> \date 2020-10-10
51!> \author Christoph Schran (christoph.schran@rub.de)
52! **************************************************************************************************
53 SUBROUTINE create_nnp_section(section)
54 TYPE(section_type), POINTER :: section
55
56 TYPE(keyword_type), POINTER :: keyword
57 TYPE(section_type), POINTER :: subsection, subsubsection
58
59 cpassert(.NOT. ASSOCIATED(section))
60 CALL section_create(section, __location__, name="NNP", &
61 description="This section contains all information to run a "// &
62 "Neural Network Potential (NNP) calculation.", &
63 n_keywords=5, n_subsections=3, repeats=.false., &
64 citations=[behler2007, behler2011, schran2020a, schran2020b])
65
66 NULLIFY (subsection, subsubsection, keyword)
67
68 CALL keyword_create(keyword, __location__, name="NNP_INPUT_FILE_NAME", &
69 description="File containing the input information for "// &
70 "the setup of the NNP (n2p2/RuNNer format).", &
71 repeats=.false., default_lc_val="input.nn")
72 CALL section_add_keyword(section, keyword)
73 CALL keyword_release(keyword)
74 CALL keyword_create(keyword, __location__, name="SCALE_FILE_NAME", &
75 description="File containing the scaling information for "// &
76 "the symmetry functions of the NNP.", &
77 repeats=.false., default_lc_val="scaling.data")
78 CALL section_add_keyword(section, keyword)
79 CALL keyword_release(keyword)
80
81 CALL keyword_create(keyword, __location__, name="RAD_SPLINE_N", &
82 description="Number of knots per radial group in "// &
83 "the cubic-Hermite spline tables that tabulate "// &
84 "the radial symmetry-function product "// &
85 "y(r) = exp(-eta*(r-rs)^2) * fcut(r). "// &
86 "The value error scales as O(1/n^4) and the "// &
87 "force (derivative) error as O(1/n^3); the "// &
88 "default keeps both inside the NNP regression "// &
89 "tolerance for a radial cutoff of ~12 bohr "// &
90 "(value ~1e-14, force ~1e-10). Larger cutoffs or "// &
91 "stricter tolerances may need a larger n, with "// &
92 "the force term the binding constraint. Memory "// &
93 "cost scales linearly in n per group.", &
94 repeats=.false., &
95 n_var=1, &
96 type_of_var=integer_t, &
97 default_i_val=8192, &
98 usage="RAD_SPLINE_N 8192")
99 CALL section_add_keyword(section, keyword)
100 CALL keyword_release(keyword)
101
102 CALL keyword_create(keyword, __location__, name="VERLET_SKIN", &
103 description="Verlet skin distance for the NNP descriptor "// &
104 "neighbour cell-list. The neighbour-list cutoff is "// &
105 "(symmetry-function cutoff + skin); the cell-list "// &
106 "chain is rebuilt only when an atom drifts more "// &
107 "than skin/2 from its rebuild-time position, "// &
108 "analogous to the LAMMPS 'neighbor <skin> bin' "// &
109 "command. Larger skin reduces the rebuild rate "// &
110 "but enlarges the per-atom neighbour list. "// &
111 "A negative value (default) selects the "// &
112 "automatic heuristic MIN(0.5 bohr, 0.1*cutoff). "// &
113 "Useful upper bound is half the smallest "// &
114 "perpendicular cell width.", &
115 repeats=.false., &
116 n_var=1, &
117 type_of_var=real_t, &
118 default_r_val=-1.0_dp, &
119 unit_str="bohr", &
120 usage="VERLET_SKIN [bohr] 0.5")
121 CALL section_add_keyword(section, keyword)
122 CALL keyword_release(keyword)
123
124 ! BIAS subsection
125 CALL section_create(subsection, __location__, name="BIAS", &
126 description="Section to bias the committee disagreement (sigma) by "// &
127 "E = 0.5 * K_B * (sigma - SIGMA_0)**2, if sigma > SIGMA_0.", &
128 n_keywords=2, n_subsections=0, repeats=.false., &
129 citations=[schran2020b])
130 CALL keyword_create(keyword, __location__, name="K_B", &
131 description="Harmonic spring constant of the bias potential [1/hartree].", &
132 repeats=.false., &
133 n_var=1, &
134 type_of_var=real_t, &
135 default_r_val=cp_unit_to_cp2k(value=0.1_dp, unit_str="hartree^-1"), &
136 unit_str="hartree^-1", &
137 usage="K_B [hartree^-1] 0.1")
138 CALL section_add_keyword(subsection, keyword)
139 CALL keyword_release(keyword)
140 CALL keyword_create(keyword, __location__, name="SIGMA_0", &
141 description="Shift of the harmonic bias potential.", &
142 repeats=.false., &
143 n_var=1, &
144 type_of_var=real_t, &
145 default_r_val=cp_unit_to_cp2k(value=0.1_dp, unit_str="hartree"), &
146 unit_str="hartree", &
147 usage="SIGMA_0 [hartree] 0.1")
148 CALL section_add_keyword(subsection, keyword)
149 CALL keyword_release(keyword)
150 CALL keyword_create(keyword, __location__, name="ALIGN_NNP_ENERGIES", &
151 description="Remove PES shifts within the committee by "// &
152 "subtracting energy for each committee member. Provide "// &
153 "one number per C-NNP member.", &
154 repeats=.false., &
155 n_var=-1, &
156 type_of_var=real_t, &
157 usage="ALIGN_NNP_ENERGIES <REAL> <REAL> ... <REAL>")
158 CALL section_add_keyword(subsection, keyword)
159 CALL keyword_release(keyword)
160 ! print bias subsubsection:
161 CALL create_nnp_bias_print_section(subsubsection)
162 CALL section_add_subsection(subsection, subsubsection)
163 CALL section_release(subsubsection)
164
165 CALL section_add_subsection(section, subsection)
166 CALL section_release(subsection)
167 ! end BIAS subsection
168
169 CALL section_create(subsection, __location__, name="MODEL", &
170 description="Section for a single NNP model. "// &
171 "If this section is repeated, a committee model (C-NNP) "// &
172 "is used where the NNP members share the same symmetry functions.", &
173 n_keywords=1, n_subsections=0, repeats=.true.)
174 CALL keyword_create(keyword, __location__, name="WEIGHTS", &
175 description="File containing the weights for the "// &
176 "artificial neural networks of the NNP. "// &
177 "The specified name is extended by .XXX.data", &
178 repeats=.false., default_lc_val="weights")
179 CALL section_add_keyword(subsection, keyword)
180 CALL keyword_release(keyword)
181 CALL section_add_subsection(section, subsection)
182 CALL section_release(subsection)
183
184 CALL create_nnp_print_section(subsection)
185 CALL section_add_subsection(section, subsection)
186 CALL section_release(subsection)
187
188 END SUBROUTINE create_nnp_section
189
190! **************************************************************************************************
191!> \brief Creates the print section for the nnp subsection
192!> \param section the section to create
193!> \date 2020-10-10
194!> \author Christoph Schran (christoph.schran@rub.de)
195! **************************************************************************************************
196 SUBROUTINE create_nnp_print_section(section)
197 TYPE(section_type), POINTER :: section
198
199 TYPE(keyword_type), POINTER :: keyword
200 TYPE(section_type), POINTER :: print_key
201
202 cpassert(.NOT. ASSOCIATED(section))
203 CALL section_create(section, __location__, name="PRINT", &
204 description="Section of possible print options in NNP code.", &
205 n_keywords=0, n_subsections=5, repeats=.false.)
206
207 NULLIFY (print_key, keyword)
208
209 CALL cp_print_key_section_create(print_key, __location__, "ENERGIES", &
210 description="Controls the printing of the NNP energies.", &
211 print_level=medium_print_level, common_iter_levels=1)
212 CALL section_add_subsection(section, print_key)
213 CALL section_release(print_key)
214
215 CALL cp_print_key_section_create(print_key, __location__, "FORCES", &
216 description="Controls the printing of the NNP forces.", &
217 print_level=medium_print_level, common_iter_levels=1)
218 CALL section_add_subsection(section, print_key)
219 CALL section_release(print_key)
220
221 CALL cp_print_key_section_create(print_key, __location__, "FORCES_SIGMA", &
222 description="Controls the printing of the STD per atom of the NNP forces.", &
223 print_level=medium_print_level, common_iter_levels=1)
224 CALL section_add_subsection(section, print_key)
225 CALL section_release(print_key)
226
227 CALL cp_print_key_section_create(print_key, __location__, "EXTRAPOLATION", &
228 description="If activated, output structures with extrapolation "// &
229 "warning in xyz-format", &
230 print_level=medium_print_level, common_iter_levels=1)
231 CALL section_add_subsection(section, print_key)
232 CALL section_release(print_key)
233
234 CALL cp_print_key_section_create(print_key, __location__, "SUM_FORCE", &
235 description="If activated, output summed force over specified atoms. "// &
236 "Used in Green-Kubo relation for friction at liquid-solid interfaces.", &
237 print_level=medium_print_level, common_iter_levels=1)
238
239 CALL keyword_create(keyword, __location__, name="ATOM_LIST", &
240 description="List of atoms over which to calculate summed force", &
241 usage="ATOM_LISTS {O} {H} .. {X}", repeats=.false., &
242 n_var=-1, type_of_var=char_t)
243 CALL section_add_keyword(print_key, keyword)
244 CALL keyword_release(keyword)
245
246 CALL section_add_subsection(section, print_key)
247 CALL section_release(print_key)
248
249 END SUBROUTINE create_nnp_print_section
250
251! **************************************************************************************************
252!> \brief Creates the print section for the nnp bias subsubsection
253!> \param section the section to create
254!> \date 2020-10-10
255!> \author Christoph Schran (christoph.schran@rub.de)
256! **************************************************************************************************
257 SUBROUTINE create_nnp_bias_print_section(section)
258 TYPE(section_type), POINTER :: section
259
260 TYPE(section_type), POINTER :: print_key
261
262 cpassert(.NOT. ASSOCIATED(section))
263 CALL section_create(section, __location__, name="PRINT", &
264 description="Section of possible print options in NNP code.", &
265 n_keywords=0, n_subsections=3, repeats=.false.)
266
267 NULLIFY (print_key)
268
269 CALL cp_print_key_section_create(print_key, __location__, "BIAS_ENERGY", &
270 description="Controls the printing of the BIAS energy.", &
271 print_level=medium_print_level, common_iter_levels=1)
272 CALL section_add_subsection(section, print_key)
273 CALL section_release(print_key)
274
275 CALL cp_print_key_section_create(print_key, __location__, "BIAS_FORCES", &
276 description="Controls the printing of the BIAS forces.", &
277 print_level=medium_print_level, common_iter_levels=1)
278 CALL section_add_subsection(section, print_key)
279 CALL section_release(print_key)
280
281 END SUBROUTINE create_nnp_bias_print_section
282
283END MODULE input_cp2k_nnp
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::schran2020b
integer, save, public schran2020b
Definition bibliography.F:36
bibliography::schran2020a
integer, save, public schran2020a
Definition bibliography.F:36
bibliography::behler2011
integer, save, public behler2011
Definition bibliography.F:36
bibliography::behler2007
integer, save, public behler2007
Definition bibliography.F:36
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:1222
input_cp2k_nnp
Creates the NNP section of the input.
Definition input_cp2k_nnp.F:14
input_cp2k_nnp::create_nnp_section
subroutine, public create_nnp_section(section)
Create the input section for NNP.
Definition input_cp2k_nnp.F:54
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:448
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:156
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:514
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:570
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:238
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
input_val_types::integer_t
integer, parameter, public integer_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:89
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102