Line data Source code
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 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_ipi, 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 9823 : 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 9823 : 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 9823 : n_keywords=1, n_subsections=10, repeats=.TRUE.)
79 :
80 9823 : NULLIFY (subsection)
81 9823 : NULLIFY (keyword)
82 : CALL keyword_create(keyword, __LOCATION__, name="METHOD", &
83 : description="Selects the method used by this FORCE_EVAL section to compute energies, "// &
84 : "forces, and related properties.", &
85 : usage="METHOD <STRING>", &
86 : enum_c_vals=s2a("QS", &
87 : "SIRIUS", &
88 : "FIST", &
89 : "QMMM", &
90 : "EIP", &
91 : "QUICKSTEP", &
92 : "NNP", &
93 : "MIXED", &
94 : "EMBED", &
95 : "IPI"), &
96 : enum_desc=s2a("Alias for QUICKSTEP", &
97 : "PW DFT using the SIRIUS library", &
98 : "Molecular Mechanics", &
99 : "Hybrid quantum classical", &
100 : "Empirical Interatomic Potential", &
101 : "Electronic structure methods in the Quickstep module, including GPW and GAPW DFT.", &
102 : "Neural Network Potentials", &
103 : "Use a combination of two of the above", &
104 : "Perform an embedded calculation", &
105 : "Receive forces from an i-PI client"), &
106 : enum_i_vals=[do_qs, do_sirius, do_fist, do_qmmm, do_eip, do_qs, do_nnp, do_mixed, do_embed, do_ipi], &
107 9823 : default_i_val=do_qs)
108 9823 : CALL section_add_keyword(section, keyword)
109 9823 : CALL keyword_release(keyword)
110 :
111 : CALL keyword_create(keyword, __LOCATION__, name="STRESS_TENSOR", &
112 : description="Controls the calculation of the stress tensor. The combinations defined below"// &
113 : " are not implemented for all methods.", &
114 : usage="stress_tensor (NONE|ANALYTICAL|NUMERICAL|DIAGONAL_ANA|DIAGONAL_NUM)", &
115 : default_i_val=do_stress_none, &
116 : enum_c_vals=s2a("NONE", "ANALYTICAL", "NUMERICAL", "DIAGONAL_ANALYTICAL", "DIAGONAL_NUMERICAL"), &
117 : enum_i_vals=[do_stress_none, do_stress_analytical, do_stress_numerical, &
118 : do_stress_diagonal_anal, do_stress_diagonal_numer], &
119 : enum_desc=s2a("Do not compute stress tensor", &
120 : "Compute the stress tensor analytically (if available).", &
121 : "Compute the stress tensor numerically.", &
122 : "Compute the diagonal part only of the stress tensor analytically (if available).", &
123 9823 : "Compute the diagonal part only of the stress tensor numerically"))
124 :
125 9823 : CALL section_add_keyword(section, keyword)
126 9823 : CALL keyword_release(keyword)
127 :
128 9823 : CALL create_ext_pot_section(subsection)
129 9823 : CALL section_add_subsection(section, subsection)
130 9823 : CALL section_release(subsection)
131 :
132 9823 : CALL create_rescale_force_section(subsection)
133 9823 : CALL section_add_subsection(section, subsection)
134 9823 : CALL section_release(subsection)
135 :
136 9823 : CALL create_mix_section(subsection)
137 9823 : CALL section_add_subsection(section, subsection)
138 9823 : CALL section_release(subsection)
139 :
140 9823 : CALL create_embed_section(subsection)
141 9823 : CALL section_add_subsection(section, subsection)
142 9823 : CALL section_release(subsection)
143 :
144 9823 : CALL create_dft_section(subsection)
145 9823 : CALL section_add_subsection(section, subsection)
146 9823 : CALL section_release(subsection)
147 :
148 9823 : CALL create_pwdft_section(subsection)
149 9823 : CALL section_add_subsection(section, subsection)
150 9823 : CALL section_release(subsection)
151 :
152 9823 : CALL create_mm_section(subsection)
153 9823 : CALL section_add_subsection(section, subsection)
154 9823 : CALL section_release(subsection)
155 :
156 9823 : CALL create_nnp_section(subsection)
157 9823 : CALL section_add_subsection(section, subsection)
158 9823 : CALL section_release(subsection)
159 :
160 9823 : CALL create_qmmm_section(subsection)
161 9823 : CALL section_add_subsection(section, subsection)
162 9823 : CALL section_release(subsection)
163 :
164 9823 : CALL create_eip_section(subsection)
165 9823 : CALL section_add_subsection(section, subsection)
166 9823 : CALL section_release(subsection)
167 :
168 9823 : CALL create_bsse_section(subsection)
169 9823 : CALL section_add_subsection(section, subsection)
170 9823 : CALL section_release(subsection)
171 :
172 9823 : CALL create_subsys_section(subsection)
173 9823 : CALL section_add_subsection(section, subsection)
174 9823 : CALL section_release(subsection)
175 :
176 9823 : CALL create_properties_section(subsection)
177 9823 : CALL section_add_subsection(section, subsection)
178 9823 : CALL section_release(subsection)
179 :
180 9823 : CALL create_f_env_print_section(subsection)
181 9823 : CALL section_add_subsection(section, subsection)
182 9823 : CALL section_release(subsection)
183 :
184 9823 : END SUBROUTINE create_force_eval_section
185 :
186 : ! **************************************************************************************************
187 : !> \brief Creates the section for applying an external potential
188 : !> \param section ...
189 : !> \date 03.2008
190 : !> \author teo
191 : ! **************************************************************************************************
192 9823 : SUBROUTINE create_ext_pot_section(section)
193 : TYPE(section_type), POINTER :: section
194 :
195 : TYPE(keyword_type), POINTER :: keyword
196 :
197 9823 : CPASSERT(.NOT. ASSOCIATED(section))
198 : CALL section_create(section, __LOCATION__, name="EXTERNAL_POTENTIAL", &
199 : description="Section controlling the presence of an external potential dependent "// &
200 : "on the atomic positions (X,Y,Z)", &
201 9823 : n_keywords=7, n_subsections=0, repeats=.TRUE.)
202 9823 : NULLIFY (keyword)
203 :
204 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS_LIST", &
205 : description="Specifies the atoms on which the external potential will act", &
206 : usage="ATOMS_LIST {INT} {INT} ..", repeats=.TRUE., &
207 9823 : n_var=-1, type_of_var=integer_t)
208 9823 : CALL section_add_keyword(section, keyword)
209 9823 : CALL keyword_release(keyword)
210 :
211 : CALL keyword_create(keyword, __LOCATION__, name="FUNCTION", &
212 : description="Specifies the functional form in mathematical notation. Variables must be the atomic "// &
213 : "coordinates (X,Y,Z).", usage="FUNCTION X^2+Y^2+Z^2+LOG(ABS(X+Y))", &
214 9823 : type_of_var=lchar_t, n_var=1)
215 9823 : CALL section_add_keyword(section, keyword)
216 9823 : CALL keyword_release(keyword)
217 :
218 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETERS", &
219 : description="Defines the parameters of the functional form", &
220 : usage="PARAMETERS a b D", type_of_var=char_t, &
221 9823 : n_var=-1, repeats=.TRUE.)
222 9823 : CALL section_add_keyword(section, keyword)
223 9823 : CALL keyword_release(keyword)
224 :
225 : CALL keyword_create(keyword, __LOCATION__, name="VALUES", &
226 : description="Defines the values of parameter of the functional form", &
227 : usage="VALUES ", type_of_var=real_t, &
228 9823 : n_var=-1, repeats=.TRUE., unit_str="internal_cp2k")
229 9823 : CALL section_add_keyword(section, keyword)
230 9823 : CALL keyword_release(keyword)
231 :
232 : CALL keyword_create(keyword, __LOCATION__, name="UNITS", &
233 : description="Optionally, allows to define valid CP2K unit strings for each parameter value. "// &
234 : "It is assumed that the corresponding parameter value is specified in this unit.", &
235 : usage="UNITS angstrom eV*angstrom^-1 angstrom^1 K", type_of_var=char_t, &
236 9823 : n_var=-1, repeats=.TRUE.)
237 9823 : CALL section_add_keyword(section, keyword)
238 9823 : CALL keyword_release(keyword)
239 :
240 : CALL keyword_create(keyword, __LOCATION__, name="DX", &
241 : description="Parameter used for computing the derivative with the Ridders' method.", &
242 9823 : usage="DX <REAL>", default_r_val=0.1_dp, unit_str="bohr")
243 9823 : CALL section_add_keyword(section, keyword)
244 9823 : CALL keyword_release(keyword)
245 :
246 : CALL keyword_create(keyword, __LOCATION__, name="ERROR_LIMIT", &
247 : description="Checks that the error in computing the derivative is not larger than "// &
248 : "the value set; in case error is larger a warning message is printed.", &
249 9823 : usage="ERROR_LIMIT <REAL>", default_r_val=1.0E-12_dp)
250 9823 : CALL section_add_keyword(section, keyword)
251 9823 : CALL keyword_release(keyword)
252 :
253 9823 : END SUBROUTINE create_ext_pot_section
254 :
255 : ! **************************************************************************************************
256 : !> \brief Creates the section controlling the rescaling of forces
257 : !> \param section the section to create
258 : !> \author teo
259 : ! **************************************************************************************************
260 9823 : SUBROUTINE create_rescale_force_section(section)
261 : TYPE(section_type), POINTER :: section
262 :
263 : TYPE(keyword_type), POINTER :: keyword
264 :
265 9823 : CPASSERT(.NOT. ASSOCIATED(section))
266 : CALL section_create(section, __LOCATION__, name="RESCALE_FORCES", &
267 : description="Section controlling the rescaling of forces. Useful when"// &
268 : " starting from quite bad geometries with unphysically large forces.", &
269 9823 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
270 9823 : NULLIFY (keyword)
271 :
272 : CALL keyword_create(keyword, __LOCATION__, name="MAX_FORCE", &
273 : description="Specify the Maximum Values of the force. If the force"// &
274 : " of one atom exceed this value it's rescaled to the MAX_FORCE"// &
275 : " value.", &
276 : default_r_val=cp_unit_to_cp2k(value=50.0_dp, &
277 : unit_str="kcalmol*angstrom^-1"), &
278 9823 : unit_str="hartree*bohr^-1")
279 9823 : CALL section_add_keyword(section, keyword)
280 9823 : CALL keyword_release(keyword)
281 :
282 9823 : END SUBROUTINE create_rescale_force_section
283 :
284 : ! **************************************************************************************************
285 : !> \brief ...
286 : !> \param section ...
287 : !> \author fawzi
288 : ! **************************************************************************************************
289 9823 : SUBROUTINE create_f_env_print_section(section)
290 : TYPE(section_type), POINTER :: section
291 :
292 : TYPE(keyword_type), POINTER :: keyword
293 : TYPE(section_type), POINTER :: print_key
294 :
295 9823 : NULLIFY (keyword)
296 9823 : NULLIFY (print_key)
297 :
298 9823 : CPASSERT(.NOT. ASSOCIATED(section))
299 :
300 : CALL section_create(section, __LOCATION__, &
301 : name="PRINT", &
302 : description="Properties that you want to output and that are common to all methods", &
303 9823 : n_keywords=0, n_subsections=10, repeats=.FALSE.)
304 :
305 : CALL cp_print_key_section_create(print_key, __LOCATION__, &
306 : name="PROGRAM_RUN_INFO", &
307 : description="Controls the printing of basic information generated by FORCE_EVAL", &
308 9823 : print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
309 : CALL keyword_create(keyword, __LOCATION__, &
310 : name="ENERGY_UNIT", &
311 : description="Specifies the physical unit used for the printing of the total energy. "// &
312 : "Note that the meaningfulness of the unit is not checked.", &
313 : usage="ENERGY_UNIT eV", &
314 : default_c_val="hartree", &
315 9823 : repeats=.FALSE.)
316 9823 : CALL section_add_keyword(print_key, keyword)
317 9823 : CALL keyword_release(keyword)
318 9823 : CALL section_add_subsection(section, print_key)
319 9823 : CALL section_release(print_key)
320 :
321 : CALL cp_print_key_section_create(print_key, __LOCATION__, &
322 : name="FORCES", &
323 : description="Controls the printing of the forces after each force evaluation", &
324 9823 : print_level=high_print_level, filename="__STD_OUT__")
325 : CALL keyword_create(keyword, __LOCATION__, &
326 : name="NDIGITS", &
327 : description="Specifies the number of digits used "// &
328 : "for the printing of the forces", &
329 : usage="NDIGITS 6", &
330 : default_i_val=8, &
331 9823 : repeats=.FALSE.)
332 9823 : CALL section_add_keyword(print_key, keyword)
333 9823 : CALL keyword_release(keyword)
334 : CALL keyword_create(keyword, __LOCATION__, &
335 : name="FORCE_UNIT", &
336 : variants=["UNIT"], & ! add old keyword name for backward compatibility
337 : description="Specifies the physical unit used for the printing of the forces. "// &
338 : "Note that the meaningfulness of the unit is not checked.", &
339 : usage="FORCE_UNIT eV/angstrom", &
340 : default_c_val="hartree/bohr", &
341 19646 : repeats=.FALSE.)
342 9823 : CALL section_add_keyword(print_key, keyword)
343 9823 : CALL keyword_release(keyword)
344 9823 : CALL section_add_subsection(section, print_key)
345 9823 : CALL section_release(print_key)
346 :
347 : CALL cp_print_key_section_create(print_key, __LOCATION__, &
348 : name="GRID_INFORMATION", &
349 : description="Controls the printing of information regarding the PW and RS grid structures.", &
350 9823 : print_level=medium_print_level, filename="__STD_OUT__")
351 9823 : CALL section_add_subsection(section, print_key)
352 9823 : CALL section_release(print_key)
353 :
354 : CALL cp_print_key_section_create(print_key, __LOCATION__, &
355 : name="TOTAL_NUMBERS", &
356 : description="Controls the printing of the total number of atoms, kinds, ...", &
357 9823 : print_level=low_print_level, filename="__STD_OUT__")
358 9823 : CALL section_add_subsection(section, print_key)
359 9823 : CALL section_release(print_key)
360 :
361 : CALL cp_print_key_section_create(print_key, __LOCATION__, &
362 : name="DISTRIBUTION", &
363 : description="Controls the printing of the distribution of molecules, atoms, ...", &
364 9823 : print_level=high_print_level, filename="__STD_OUT__")
365 9823 : CALL section_add_subsection(section, print_key)
366 9823 : CALL section_release(print_key)
367 :
368 : CALL cp_print_key_section_create(print_key, __LOCATION__, &
369 : name="DISTRIBUTION2D", &
370 : description="Controls the printing of the distribution of matrix blocks, ...", &
371 9823 : print_level=high_print_level, filename="__STD_OUT__")
372 9823 : CALL section_add_subsection(section, print_key)
373 9823 : CALL section_release(print_key)
374 :
375 : CALL cp_print_key_section_create(print_key, __LOCATION__, &
376 : name="DISTRIBUTION1D", &
377 : description="Each node prints out its distribution info ...", &
378 9823 : print_level=high_print_level, filename="__STD_OUT__")
379 9823 : CALL section_add_subsection(section, print_key)
380 9823 : CALL section_release(print_key)
381 :
382 : CALL cp_print_key_section_create(print_key, __LOCATION__, &
383 : name="STRESS_TENSOR", &
384 : description="Controls the printing of the stress tensor", &
385 9823 : print_level=high_print_level, filename="__STD_OUT__")
386 : CALL keyword_create(keyword, __LOCATION__, &
387 : name="COMPONENTS", &
388 : description="Print all GPW/GAPW components contributing to the stress tensor", &
389 : usage="COMPONENTS", &
390 : default_l_val=.FALSE., &
391 9823 : lone_keyword_l_val=.TRUE.)
392 9823 : CALL section_add_keyword(print_key, keyword)
393 9823 : CALL keyword_release(keyword)
394 : CALL keyword_create(keyword, __LOCATION__, &
395 : name="STRESS_UNIT", &
396 : description="Specifies the physical unit used for the printing of the stress tensor. "// &
397 : "Note that the meaningfulness of the unit is not checked.", &
398 : usage="STRESS_UNIT kbar", &
399 : default_c_val="bar", &
400 9823 : repeats=.FALSE.)
401 9823 : CALL section_add_keyword(print_key, keyword)
402 9823 : CALL keyword_release(keyword)
403 9823 : CALL section_add_subsection(section, print_key)
404 9823 : CALL section_release(print_key)
405 :
406 : CALL cp_print_key_section_create(print_key, __LOCATION__, &
407 : name="GRRM", &
408 : description="Controls the printing of the GRRM interface file", &
409 9823 : print_level=debug_print_level + 1, filename="CP2K_GRRM")
410 9823 : CALL section_add_subsection(section, print_key)
411 9823 : CALL section_release(print_key)
412 :
413 : CALL cp_print_key_section_create(print_key, __LOCATION__, &
414 : name="SCINE", &
415 : description="Controls the printing of the SCINE interface file", &
416 9823 : print_level=debug_print_level + 1, filename="")
417 9823 : CALL section_add_subsection(section, print_key)
418 9823 : CALL section_release(print_key)
419 :
420 9823 : END SUBROUTINE create_f_env_print_section
421 :
422 : END MODULE input_cp2k_force_eval
|
