Line data Source code
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 FORCE_EVAL section of cp2k
10 : !> \par History
11 : !> 06.2004 created [fawzi]
12 : !> \author fawzi
13 : ! **************************************************************************************************
14 : MODULE input_cp2k_force_eval
15 : USE cp_output_handling, ONLY: add_last_numeric,&
16 : cp_print_key_section_create,&
17 : debug_print_level,&
18 : high_print_level,&
19 : low_print_level,&
20 : medium_print_level
21 : USE cp_units, ONLY: cp_unit_to_cp2k
22 : USE input_constants, ONLY: &
23 : do_eip, do_embed, do_fist, do_mixed, do_nnp, do_qmmm, do_qs, do_sirius, &
24 : do_stress_analytical, do_stress_diagonal_anal, do_stress_diagonal_numer, do_stress_none, &
25 : do_stress_numerical, numerical
26 : USE input_cp2k_dft, ONLY: create_bsse_section,&
27 : create_dft_section
28 : USE input_cp2k_eip, ONLY: create_eip_section
29 : USE input_cp2k_embed, ONLY: create_embed_section
30 : USE input_cp2k_mixed, ONLY: create_mix_section
31 : USE input_cp2k_mm, ONLY: create_mm_section
32 : USE input_cp2k_nnp, ONLY: create_nnp_section
33 : USE input_cp2k_properties_dft, ONLY: create_properties_section
34 : USE input_cp2k_pwdft, ONLY: create_pwdft_section
35 : USE input_cp2k_qmmm, ONLY: create_qmmm_section
36 : USE input_cp2k_subsys, ONLY: create_subsys_section
37 : USE input_keyword_types, ONLY: keyword_create,&
38 : keyword_release,&
39 : keyword_type
40 : USE input_section_types, ONLY: section_add_keyword,&
41 : section_add_subsection,&
42 : section_create,&
43 : section_release,&
44 : section_type
45 : USE input_val_types, ONLY: char_t,&
46 : integer_t,&
47 : lchar_t,&
48 : real_t
49 : USE kinds, ONLY: dp
50 : USE string_utilities, ONLY: s2a
51 : #include "./base/base_uses.f90"
52 :
53 : IMPLICIT NONE
54 : PRIVATE
55 :
56 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
57 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_force_eval'
58 :
59 : PUBLIC :: create_force_eval_section
60 :
61 : CONTAINS
62 :
63 : ! **************************************************************************************************
64 : !> \brief creates the force_eval section
65 : !> \param section the section to be created
66 : !> \author fawzi
67 : ! **************************************************************************************************
68 8392 : SUBROUTINE create_force_eval_section(section)
69 : TYPE(section_type), POINTER :: section
70 :
71 : TYPE(keyword_type), POINTER :: keyword
72 : TYPE(section_type), POINTER :: subsection
73 :
74 8392 : CPASSERT(.NOT. ASSOCIATED(section))
75 : CALL section_create(section, __LOCATION__, name="force_eval", &
76 : description="parameters needed to calculate energy and forces and"// &
77 : " describe the system you want to analyze.", &
78 8392 : n_keywords=1, n_subsections=10, repeats=.TRUE.)
79 :
80 8392 : NULLIFY (subsection)
81 8392 : NULLIFY (keyword)
82 : CALL keyword_create(keyword, __LOCATION__, name="METHOD", &
83 : description="Which method should be used to compute forces", &
84 : usage="METHOD <STRING>", &
85 : enum_c_vals=s2a("QS", &
86 : "SIRIUS", &
87 : "FIST", &
88 : "QMMM", &
89 : "EIP", &
90 : "QUICKSTEP", &
91 : "NNP", &
92 : "MIXED", &
93 : "EMBED"), &
94 : enum_desc=s2a("Alias for QUICKSTEP", &
95 : "PW DFT using the SIRIUS library", &
96 : "Molecular Mechanics", &
97 : "Hybrid quantum classical", &
98 : "Empirical Interatomic Potential", &
99 : "Electronic structure methods (DFT, ...)", &
100 : "Neural Network Potentials", &
101 : "Use a combination of two of the above", &
102 : "Perform an embedded calculation"), &
103 : enum_i_vals=(/do_qs, do_sirius, do_fist, do_qmmm, do_eip, do_qs, do_nnp, do_mixed, do_embed/), &
104 8392 : default_i_val=do_qs)
105 8392 : CALL section_add_keyword(section, keyword)
106 8392 : CALL keyword_release(keyword)
107 :
108 : CALL keyword_create(keyword, __LOCATION__, name="STRESS_TENSOR", &
109 : description="Controls the calculation of the stress tensor. The combinations defined below"// &
110 : " are not implemented for all methods.", &
111 : usage="stress_tensor (NONE|ANALYTICAL|NUMERICAL|DIAGONAL_ANA|DIAGONAL_NUM)", &
112 : default_i_val=do_stress_none, &
113 : enum_c_vals=s2a("NONE", "ANALYTICAL", "NUMERICAL", "DIAGONAL_ANALYTICAL", "DIAGONAL_NUMERICAL"), &
114 : enum_i_vals=(/do_stress_none, do_stress_analytical, do_stress_numerical, &
115 : do_stress_diagonal_anal, do_stress_diagonal_numer/), &
116 : enum_desc=s2a("Do not compute stress tensor", &
117 : "Compute the stress tensor analytically (if available).", &
118 : "Compute the stress tensor numerically.", &
119 : "Compute the diagonal part only of the stress tensor analytically (if available).", &
120 8392 : "Compute the diagonal part only of the stress tensor numerically"))
121 :
122 8392 : CALL section_add_keyword(section, keyword)
123 8392 : CALL keyword_release(keyword)
124 :
125 8392 : CALL create_ext_pot_section(subsection)
126 8392 : CALL section_add_subsection(section, subsection)
127 8392 : CALL section_release(subsection)
128 :
129 8392 : CALL create_rescale_force_section(subsection)
130 8392 : CALL section_add_subsection(section, subsection)
131 8392 : CALL section_release(subsection)
132 :
133 8392 : CALL create_mix_section(subsection)
134 8392 : CALL section_add_subsection(section, subsection)
135 8392 : CALL section_release(subsection)
136 :
137 8392 : CALL create_embed_section(subsection)
138 8392 : CALL section_add_subsection(section, subsection)
139 8392 : CALL section_release(subsection)
140 :
141 8392 : CALL create_dft_section(subsection)
142 8392 : CALL section_add_subsection(section, subsection)
143 8392 : CALL section_release(subsection)
144 :
145 8392 : CALL create_pwdft_section(subsection)
146 8392 : CALL section_add_subsection(section, subsection)
147 8392 : CALL section_release(subsection)
148 :
149 8392 : CALL create_mm_section(subsection)
150 8392 : CALL section_add_subsection(section, subsection)
151 8392 : CALL section_release(subsection)
152 :
153 8392 : CALL create_nnp_section(subsection)
154 8392 : CALL section_add_subsection(section, subsection)
155 8392 : CALL section_release(subsection)
156 :
157 8392 : CALL create_qmmm_section(subsection)
158 8392 : CALL section_add_subsection(section, subsection)
159 8392 : CALL section_release(subsection)
160 :
161 8392 : CALL create_eip_section(subsection)
162 8392 : CALL section_add_subsection(section, subsection)
163 8392 : CALL section_release(subsection)
164 :
165 8392 : CALL create_bsse_section(subsection)
166 8392 : CALL section_add_subsection(section, subsection)
167 8392 : CALL section_release(subsection)
168 :
169 8392 : CALL create_subsys_section(subsection)
170 8392 : CALL section_add_subsection(section, subsection)
171 8392 : CALL section_release(subsection)
172 :
173 8392 : CALL create_properties_section(subsection)
174 8392 : CALL section_add_subsection(section, subsection)
175 8392 : CALL section_release(subsection)
176 :
177 8392 : CALL create_f_env_print_section(subsection)
178 8392 : CALL section_add_subsection(section, subsection)
179 8392 : CALL section_release(subsection)
180 :
181 8392 : END SUBROUTINE create_force_eval_section
182 :
183 : ! **************************************************************************************************
184 : !> \brief Creates the section for applying an external potential
185 : !> \param section ...
186 : !> \date 03.2008
187 : !> \author teo
188 : ! **************************************************************************************************
189 8392 : SUBROUTINE create_ext_pot_section(section)
190 : TYPE(section_type), POINTER :: section
191 :
192 : TYPE(keyword_type), POINTER :: keyword
193 :
194 8392 : CPASSERT(.NOT. ASSOCIATED(section))
195 : CALL section_create(section, __LOCATION__, name="EXTERNAL_POTENTIAL", &
196 : description="Section controlling the presence of an external potential dependent "// &
197 : "on the atomic positions (X,Y,Z)", &
198 8392 : n_keywords=7, n_subsections=0, repeats=.TRUE.)
199 8392 : NULLIFY (keyword)
200 :
201 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS_LIST", &
202 : description="Specifies the atoms on which the external potential will act", &
203 : usage="ATOMS_LIST {INT} {INT} ..", repeats=.TRUE., &
204 8392 : n_var=-1, type_of_var=integer_t)
205 8392 : CALL section_add_keyword(section, keyword)
206 8392 : CALL keyword_release(keyword)
207 :
208 : CALL keyword_create(keyword, __LOCATION__, name="FUNCTION", &
209 : description="Specifies the functional form in mathematical notation. Variables must be the atomic "// &
210 : "coordinates (X,Y,Z).", usage="FUNCTION X^2+Y^2+Z^2+LOG(ABS(X+Y))", &
211 8392 : type_of_var=lchar_t, n_var=1)
212 8392 : CALL section_add_keyword(section, keyword)
213 8392 : CALL keyword_release(keyword)
214 :
215 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETERS", &
216 : description="Defines the parameters of the functional form", &
217 : usage="PARAMETERS a b D", type_of_var=char_t, &
218 8392 : n_var=-1, repeats=.TRUE.)
219 8392 : CALL section_add_keyword(section, keyword)
220 8392 : CALL keyword_release(keyword)
221 :
222 : CALL keyword_create(keyword, __LOCATION__, name="VALUES", &
223 : description="Defines the values of parameter of the functional form", &
224 : usage="VALUES ", type_of_var=real_t, &
225 8392 : n_var=-1, repeats=.TRUE., unit_str="internal_cp2k")
226 8392 : CALL section_add_keyword(section, keyword)
227 8392 : CALL keyword_release(keyword)
228 :
229 : CALL keyword_create(keyword, __LOCATION__, name="UNITS", &
230 : description="Optionally, allows to define valid CP2K unit strings for each parameter value. "// &
231 : "It is assumed that the corresponding parameter value is specified in this unit.", &
232 : usage="UNITS angstrom eV*angstrom^-1 angstrom^1 K", type_of_var=char_t, &
233 8392 : n_var=-1, repeats=.TRUE.)
234 8392 : CALL section_add_keyword(section, keyword)
235 8392 : CALL keyword_release(keyword)
236 :
237 : CALL keyword_create(keyword, __LOCATION__, name="DX", &
238 : description="Parameter used for computing the derivative with the Ridders' method.", &
239 8392 : usage="DX <REAL>", default_r_val=0.1_dp, unit_str="bohr")
240 8392 : CALL section_add_keyword(section, keyword)
241 8392 : CALL keyword_release(keyword)
242 :
243 : CALL keyword_create(keyword, __LOCATION__, name="ERROR_LIMIT", &
244 : description="Checks that the error in computing the derivative is not larger than "// &
245 : "the value set; in case error is larger a warning message is printed.", &
246 8392 : usage="ERROR_LIMIT <REAL>", default_r_val=1.0E-12_dp)
247 8392 : CALL section_add_keyword(section, keyword)
248 8392 : CALL keyword_release(keyword)
249 :
250 8392 : END SUBROUTINE create_ext_pot_section
251 :
252 : ! **************************************************************************************************
253 : !> \brief Creates the section controlling the rescaling of forces
254 : !> \param section the section to create
255 : !> \author teo
256 : ! **************************************************************************************************
257 8392 : SUBROUTINE create_rescale_force_section(section)
258 : TYPE(section_type), POINTER :: section
259 :
260 : TYPE(keyword_type), POINTER :: keyword
261 :
262 8392 : CPASSERT(.NOT. ASSOCIATED(section))
263 : CALL section_create(section, __LOCATION__, name="RESCALE_FORCES", &
264 : description="Section controlling the rescaling of forces. Useful when"// &
265 : " starting from quite bad geometries with unphysically large forces.", &
266 8392 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
267 8392 : NULLIFY (keyword)
268 :
269 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FORCE", &
270 : description="Specify the Maximum Values of the force. If the force"// &
271 : " of one atom exceed this value it's rescaled to the MAX_FORCE"// &
272 : " value.", &
273 : default_r_val=cp_unit_to_cp2k(value=50.0_dp, &
274 : unit_str="kcalmol*angstrom^-1"), &
275 8392 : unit_str="hartree*bohr^-1")
276 8392 : CALL section_add_keyword(section, keyword)
277 8392 : CALL keyword_release(keyword)
278 :
279 8392 : END SUBROUTINE create_rescale_force_section
280 :
281 : ! **************************************************************************************************
282 : !> \brief ...
283 : !> \param section ...
284 : !> \author fawzi
285 : ! **************************************************************************************************
286 8392 : SUBROUTINE create_f_env_print_section(section)
287 : TYPE(section_type), POINTER :: section
288 :
289 : TYPE(keyword_type), POINTER :: keyword
290 : TYPE(section_type), POINTER :: print_key
291 :
292 8392 : NULLIFY (keyword)
293 8392 : NULLIFY (print_key)
294 :
295 8392 : CPASSERT(.NOT. ASSOCIATED(section))
296 :
297 : CALL section_create(section, __LOCATION__, name="PRINT", &
298 : description="Properties that you want to output and that are common to all methods", &
299 8392 : n_keywords=0, n_subsections=5, repeats=.FALSE.)
300 :
301 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
302 : description="Controls the printing of basic information generated by force_eval", &
303 8392 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
304 8392 : CALL section_add_subsection(section, print_key)
305 8392 : CALL section_release(print_key)
306 :
307 : CALL cp_print_key_section_create(print_key, __LOCATION__, "FORCES", &
308 : description="Controls the printing of the forces after each force evaluation", &
309 8392 : print_level=high_print_level, filename="__STD_OUT__")
310 : CALL keyword_create(keyword, __LOCATION__, &
311 : name="NDIGITS", &
312 : description="Specifies the number of digits used "// &
313 : "for the printing of the forces", &
314 : usage="NDIGITS 6", &
315 : default_i_val=8, &
316 8392 : repeats=.FALSE.)
317 8392 : CALL section_add_keyword(print_key, keyword)
318 8392 : CALL keyword_release(keyword)
319 8392 : CALL section_add_subsection(section, print_key)
320 8392 : CALL section_release(print_key)
321 :
322 : CALL cp_print_key_section_create( &
323 : print_key, __LOCATION__, "GRID_INFORMATION", &
324 : description="Controls the printing of information regarding the PW and RS grid structures.", &
325 8392 : print_level=medium_print_level, filename="__STD_OUT__")
326 8392 : CALL section_add_subsection(section, print_key)
327 8392 : CALL section_release(print_key)
328 :
329 : CALL cp_print_key_section_create(print_key, __LOCATION__, "TOTAL_NUMBERS", &
330 : description="Controls the printing of the total number of atoms, kinds,...", &
331 8392 : print_level=low_print_level, filename="__STD_OUT__")
332 8392 : CALL section_add_subsection(section, print_key)
333 8392 : CALL section_release(print_key)
334 :
335 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DISTRIBUTION", &
336 : description="Controls the printing of the distribution of molecules, atoms, ...", &
337 8392 : print_level=high_print_level, filename="__STD_OUT__")
338 8392 : CALL section_add_subsection(section, print_key)
339 8392 : CALL section_release(print_key)
340 :
341 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DISTRIBUTION2D", &
342 : description="Controls the printing of the distribution of matrix blocks, ...", &
343 8392 : print_level=high_print_level, filename="__STD_OUT__")
344 8392 : CALL section_add_subsection(section, print_key)
345 8392 : CALL section_release(print_key)
346 :
347 : CALL cp_print_key_section_create(print_key, __LOCATION__, "DISTRIBUTION1D", &
348 : description="Each node prints out its distribution info ...", &
349 8392 : print_level=high_print_level, filename="__STD_OUT__")
350 8392 : CALL section_add_subsection(section, print_key)
351 8392 : CALL section_release(print_key)
352 :
353 : CALL cp_print_key_section_create(print_key, __LOCATION__, "STRESS_TENSOR", &
354 : description="Controls the printing of the stress tensor", &
355 8392 : print_level=high_print_level, filename="__STD_OUT__")
356 : CALL keyword_create(keyword, __LOCATION__, &
357 : name="COMPONENTS", &
358 : description="Print all GPW/GAPW components contributing to the stress tensor", &
359 : usage="COMPONENTS", &
360 : default_l_val=.FALSE., &
361 8392 : lone_keyword_l_val=.TRUE.)
362 8392 : CALL section_add_keyword(print_key, keyword)
363 8392 : CALL keyword_release(keyword)
364 8392 : CALL section_add_subsection(section, print_key)
365 8392 : CALL section_release(print_key)
366 :
367 : CALL cp_print_key_section_create(print_key, __LOCATION__, "GRRM", &
368 : description="Controls the printing of the GRRM interface file", &
369 8392 : print_level=debug_print_level + 1, filename="CP2K_GRRM")
370 8392 : CALL section_add_subsection(section, print_key)
371 8392 : CALL section_release(print_key)
372 :
373 : CALL cp_print_key_section_create(print_key, __LOCATION__, "SCINE", &
374 : description="Controls the printing of the SCINE interface file", &
375 8392 : print_level=debug_print_level + 1, filename="")
376 8392 : CALL section_add_subsection(section, print_key)
377 8392 : CALL section_release(print_key)
378 :
379 8392 : END SUBROUTINE create_f_env_print_section
380 :
381 : END MODULE input_cp2k_force_eval
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