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 : !> \par History
10 : !> 10.2005 split input_cp2k into smaller modules [fawzi]
11 : !> Teodoro Laino [tlaino] 12.2008 - Preparing for VIRTUAL SITE constraints
12 : !> (patch by Marcel Baer)
13 : !> \author teo & fawzi
14 : ! **************************************************************************************************
15 : MODULE input_cp2k_constraints
16 : USE cell_types, ONLY: use_perd_x,&
17 : use_perd_xy,&
18 : use_perd_xyz,&
19 : use_perd_xz,&
20 : use_perd_y,&
21 : use_perd_yz,&
22 : use_perd_z
23 : USE cp_output_handling, ONLY: cp_print_key_section_create,&
24 : high_print_level
25 : USE input_constants, ONLY: do_constr_atomic,&
26 : do_constr_molec,&
27 : do_constr_none
28 : USE input_keyword_types, ONLY: keyword_create,&
29 : keyword_release,&
30 : keyword_type
31 : USE input_section_types, ONLY: section_add_keyword,&
32 : section_add_subsection,&
33 : section_create,&
34 : section_release,&
35 : section_type
36 : USE input_val_types, ONLY: char_t,&
37 : integer_t,&
38 : real_t
39 : USE kinds, ONLY: dp
40 : USE string_utilities, ONLY: s2a
41 : #include "./base/base_uses.f90"
42 :
43 : IMPLICIT NONE
44 : PRIVATE
45 :
46 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
47 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_constraints'
48 :
49 : PUBLIC :: create_constraint_section
50 :
51 : !***
52 : CONTAINS
53 :
54 : ! **************************************************************************************************
55 : !> \brief Create the constraint section. This section is useful to impose
56 : !> constraints
57 : !> \param section the section to create
58 : !> \author teo
59 : ! **************************************************************************************************
60 1380 : SUBROUTINE create_constraint_section(section)
61 : TYPE(section_type), POINTER :: section
62 :
63 : TYPE(keyword_type), POINTER :: keyword
64 : TYPE(section_type), POINTER :: print_key, subsection
65 :
66 1380 : CPASSERT(.NOT. ASSOCIATED(section))
67 : CALL section_create(section, __LOCATION__, name="constraint", &
68 : description="Section specifying information regarding how to impose constraints"// &
69 : " on the system.", &
70 1380 : n_keywords=0, n_subsections=2, repeats=.FALSE.)
71 :
72 1380 : NULLIFY (subsection, keyword, print_key)
73 : CALL keyword_create(keyword, __LOCATION__, name="SHAKE_TOLERANCE", &
74 : variants=s2a("SHAKE_TOL", "SHAKE"), &
75 : description="Set the tolerance for the shake/rattle constraint algorithm.", &
76 : usage="SHAKE_TOLERANCE <REAL>", &
77 1380 : default_r_val=1.0E-6_dp, unit_str="internal_cp2k")
78 1380 : CALL section_add_keyword(section, keyword)
79 1380 : CALL keyword_release(keyword)
80 :
81 : CALL keyword_create(keyword, __LOCATION__, name="ROLL_TOLERANCE", &
82 : variants=s2a("ROLL_TOL", "ROLL"), &
83 : description="Set the tolerance for the roll constraint algorithm.", &
84 : usage="ROLL_TOLERANCE <REAL>", &
85 1380 : default_r_val=1.0E-10_dp, unit_str="internal_cp2k")
86 1380 : CALL section_add_keyword(section, keyword)
87 1380 : CALL keyword_release(keyword)
88 :
89 : CALL keyword_create(keyword, __LOCATION__, name="CONSTRAINT_INIT", &
90 : description="Apply constraints to the initial position and velocities."// &
91 : " Default is to apply constraints only after the first MD step.", &
92 : usage="CONSTRAINT_INIT <LOGICAL>", &
93 1380 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
94 1380 : CALL section_add_keyword(section, keyword)
95 1380 : CALL keyword_release(keyword)
96 :
97 : CALL keyword_create(keyword, __LOCATION__, name="PIMD_BEADWISE_CONSTRAINT", &
98 : description="Apply beadwise constraints to PIMD.", &
99 : usage="PIMD_BEADWISE_CONSTRAINT <LOGICAL>", &
100 1380 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
101 1380 : CALL section_add_keyword(section, keyword)
102 1380 : CALL keyword_release(keyword)
103 :
104 1380 : CALL create_hbonds_section(subsection)
105 1380 : CALL restraint_info_section(subsection)
106 1380 : CALL section_add_subsection(section, subsection)
107 1380 : CALL section_release(subsection)
108 :
109 1380 : CALL create_g3x3_section(subsection)
110 1380 : CALL restraint_info_section(subsection)
111 1380 : CALL section_add_subsection(section, subsection)
112 1380 : CALL section_release(subsection)
113 :
114 1380 : CALL create_g4x6_section(subsection)
115 1380 : CALL restraint_info_section(subsection)
116 1380 : CALL section_add_subsection(section, subsection)
117 1380 : CALL section_release(subsection)
118 :
119 1380 : CALL create_vsite_section(subsection)
120 1380 : CALL restraint_info_section(subsection)
121 1380 : CALL section_add_subsection(section, subsection)
122 1380 : CALL section_release(subsection)
123 :
124 1380 : CALL create_collective_section(subsection)
125 1380 : CALL restraint_info_section(subsection)
126 1380 : CALL section_add_subsection(section, subsection)
127 1380 : CALL section_release(subsection)
128 :
129 1380 : CALL create_fixed_atom_section(subsection)
130 1380 : CALL restraint_info_section(subsection)
131 1380 : CALL section_add_subsection(section, subsection)
132 1380 : CALL section_release(subsection)
133 :
134 1380 : CALL create_f_a_rest_section(subsection)
135 1380 : CALL section_add_subsection(section, subsection)
136 1380 : CALL section_release(subsection)
137 :
138 1380 : CALL create_clv_rest_section(subsection)
139 1380 : CALL section_add_subsection(section, subsection)
140 1380 : CALL section_release(subsection)
141 :
142 : CALL cp_print_key_section_create(print_key, __LOCATION__, "constraint_info", &
143 : description="Prints information about iterative constraints solutions", &
144 1380 : print_level=high_print_level, filename="__STD_OUT__")
145 1380 : CALL section_add_subsection(section, print_key)
146 1380 : CALL section_release(print_key)
147 :
148 : CALL cp_print_key_section_create( &
149 : print_key, __LOCATION__, "lagrange_multipliers", &
150 : description="Prints the raw SHAKE position-constraint and RATTLE velocity-constraint"// &
151 : " Lagrange multipliers during MD. Values use CP2K internal units and include all active"// &
152 : " constraints. The output does not include mass-metric corrections required for a general"// &
153 : " blue-moon free-energy estimator.", &
154 1380 : print_level=high_print_level, filename="")
155 1380 : CALL section_add_subsection(section, print_key)
156 1380 : CALL section_release(print_key)
157 :
158 1380 : END SUBROUTINE create_constraint_section
159 :
160 : ! **************************************************************************************************
161 : !> \brief Create the restart section for colvar restraints
162 : !> This section will be only used for restraint restarts.
163 : !> Constraints are handled automatically
164 : !> \param section the section to create
165 : !> \author Teodoro Laino 08.2006
166 : ! **************************************************************************************************
167 1380 : SUBROUTINE create_clv_rest_section(section)
168 : TYPE(section_type), POINTER :: section
169 :
170 : TYPE(keyword_type), POINTER :: keyword
171 :
172 1380 : CPASSERT(.NOT. ASSOCIATED(section))
173 1380 : NULLIFY (keyword)
174 : CALL section_create(section, __LOCATION__, name="COLVAR_RESTART", &
175 : description="Specify restart position only for COLVAR restraints.", &
176 1380 : n_subsections=0, repeats=.FALSE.)
177 :
178 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
179 : description="The restarting values for COLVAR restraints."// &
180 : " The order is an internal order. So if you decide to modify these values by hand"// &
181 : " first think what you're doing!", repeats=.TRUE., &
182 1380 : usage="{Real}", type_of_var=real_t, n_var=1)
183 1380 : CALL section_add_keyword(section, keyword)
184 1380 : CALL keyword_release(keyword)
185 :
186 1380 : END SUBROUTINE create_clv_rest_section
187 :
188 : ! **************************************************************************************************
189 : !> \brief Create the restart section for fixed atoms restraints
190 : !> This section will be only used for restraint restarts.
191 : !> Constraints are handled automatically
192 : !> \param section the section to create
193 : !> \author Teodoro Laino 08.2006
194 : ! **************************************************************************************************
195 1380 : SUBROUTINE create_f_a_rest_section(section)
196 : TYPE(section_type), POINTER :: section
197 :
198 : TYPE(keyword_type), POINTER :: keyword
199 :
200 1380 : CPASSERT(.NOT. ASSOCIATED(section))
201 1380 : NULLIFY (keyword)
202 : CALL section_create(section, __LOCATION__, name="FIX_ATOM_RESTART", &
203 : description="Specify restart position only for FIXED_ATOMS restraints.", &
204 1380 : n_subsections=0, repeats=.FALSE.)
205 :
206 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
207 : description="The restarting position of fixed atoms for restraints."// &
208 : " The order is an internal order. So if you decide to modify these values by hand"// &
209 : " first think what you're doing!", repeats=.TRUE., &
210 1380 : usage="{Real} ...", type_of_var=real_t, n_var=-1)
211 1380 : CALL section_add_keyword(section, keyword)
212 1380 : CALL keyword_release(keyword)
213 :
214 1380 : END SUBROUTINE create_f_a_rest_section
215 :
216 : ! **************************************************************************************************
217 : !> \brief Create the restraint info section in the constraint section
218 : !> \param section the section to create
219 : !> \author Teodoro Laino 08.2006
220 : ! **************************************************************************************************
221 8280 : SUBROUTINE restraint_info_section(section)
222 : TYPE(section_type), POINTER :: section
223 :
224 : TYPE(keyword_type), POINTER :: keyword
225 : TYPE(section_type), POINTER :: subsection
226 :
227 8280 : CPASSERT(ASSOCIATED(section))
228 8280 : NULLIFY (subsection, keyword)
229 : CALL section_create(subsection, __LOCATION__, name="RESTRAINT", &
230 : description="Activate and specify information on restraint instead of constraint", &
231 8280 : n_subsections=0, repeats=.FALSE.)
232 :
233 : CALL keyword_create(keyword, __LOCATION__, name="K", &
234 : description="Specifies the force constant for the harmonic restraint. The functional "// &
235 : "form for the restraint is: K*(X-TARGET)^2.", &
236 : usage="K {real}", &
237 8280 : type_of_var=real_t, default_r_val=0.0_dp, unit_str="internal_cp2k")
238 8280 : CALL section_add_keyword(subsection, keyword)
239 8280 : CALL keyword_release(keyword)
240 :
241 8280 : CALL section_add_subsection(section, subsection)
242 8280 : CALL section_release(subsection)
243 :
244 8280 : END SUBROUTINE restraint_info_section
245 :
246 : ! **************************************************************************************************
247 : !> \brief Create the constraint section for collective constraints
248 : !> \param section the section to create
249 : !> \author Joost VandeVondele [01.2006]
250 : ! **************************************************************************************************
251 1380 : SUBROUTINE create_collective_section(section)
252 : TYPE(section_type), POINTER :: section
253 :
254 : TYPE(keyword_type), POINTER :: keyword
255 :
256 1380 : CPASSERT(.NOT. ASSOCIATED(section))
257 : CALL section_create(section, __LOCATION__, name="COLLECTIVE", &
258 : description="Used to constraint collective (general) degrees of freedom, "// &
259 : "writing langrangian multipliers to file.", &
260 1380 : n_subsections=0, repeats=.TRUE.)
261 1380 : NULLIFY (keyword)
262 :
263 : CALL keyword_create(keyword, __LOCATION__, name="COLVAR", &
264 : description="Specifies the index (in input file order) of the type of colvar to constrain.", &
265 : usage="COLVAR {int}", &
266 1380 : type_of_var=integer_t)
267 1380 : CALL section_add_keyword(section, keyword)
268 1380 : CALL keyword_release(keyword)
269 :
270 : CALL keyword_create(keyword, __LOCATION__, name="MOLECULE", &
271 : description="Specifies the index of the molecule kind (in input file order)"// &
272 : " on which the constraint will be applied."// &
273 : " MOLECULE and MOLNAME keyword exclude themself mutually.", &
274 1380 : usage="MOLECULE {integer}", n_var=1, type_of_var=integer_t)
275 1380 : CALL section_add_keyword(section, keyword)
276 1380 : CALL keyword_release(keyword)
277 :
278 : CALL keyword_create(keyword, __LOCATION__, name="MOLNAME", &
279 : variants=["SEGNAME"], &
280 : description="Specifies the name of the molecule on which the constraint will be applied.", &
281 2760 : usage="MOLNAME {character}", n_var=1, type_of_var=char_t)
282 1380 : CALL section_add_keyword(section, keyword)
283 1380 : CALL keyword_release(keyword)
284 :
285 : CALL keyword_create(keyword, __LOCATION__, name="INTERMOLECULAR", &
286 : description="Specify if the constraint/restraint is intermolecular.", &
287 : usage="INTERMOLECULAR <LOGICAL>", &
288 1380 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
289 1380 : CALL section_add_keyword(section, keyword)
290 1380 : CALL keyword_release(keyword)
291 :
292 : CALL keyword_create(keyword, __LOCATION__, name="TARGET", &
293 : description="Specifies the target value of the constrained collective"// &
294 : " variable (units depend on the colvar).", &
295 : usage="TARGET {real}", &
296 1380 : type_of_var=real_t, unit_str="internal_cp2k")
297 1380 : CALL section_add_keyword(section, keyword)
298 1380 : CALL keyword_release(keyword)
299 :
300 : CALL keyword_create(keyword, __LOCATION__, name="TARGET_GROWTH", &
301 : description="Specifies the rate at which the target value of the constrained collective"// &
302 : " variable changes during MD. At every step, TARGET is incremented by"// &
303 : " TARGET_GROWTH times the MD time step, optionally up to TARGET_LIMIT."// &
304 : " This moves the constraint but does not integrate work or compute a free-energy profile.", &
305 : usage="TARGET_GROWTH {real}", &
306 1380 : default_r_val=0.0_dp, unit_str="internal_cp2k")
307 1380 : CALL section_add_keyword(section, keyword)
308 1380 : CALL keyword_release(keyword)
309 :
310 : CALL keyword_create(keyword, __LOCATION__, name="TARGET_LIMIT", &
311 : description="Specifies the limit of the growth of the target value of the constrained collective"// &
312 : " variable. By default no limit at the colvar growth is set.", &
313 : usage="TARGET_LIMIT {real}", type_of_var=real_t, &
314 1380 : unit_str="internal_cp2k")
315 1380 : CALL section_add_keyword(section, keyword)
316 1380 : CALL keyword_release(keyword)
317 :
318 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_QM", &
319 : description="Does not apply the constraint to the QM region within a QM/MM calculation", &
320 : usage="EXCLUDE_QM <LOGICAL>", &
321 1380 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
322 1380 : CALL section_add_keyword(section, keyword)
323 1380 : CALL keyword_release(keyword)
324 :
325 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_MM", &
326 : description="Does not apply the constraint to the MM region within a QM/MM calculation", &
327 : usage="EXCLUDE_MM <LOGICAL>", &
328 1380 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
329 1380 : CALL section_add_keyword(section, keyword)
330 1380 : CALL keyword_release(keyword)
331 :
332 1380 : END SUBROUTINE create_collective_section
333 :
334 : ! **************************************************************************************************
335 : !> \brief Create the constraint section that fixes atoms
336 : !> \param section the section to create
337 : !> \author teo
338 : ! **************************************************************************************************
339 1380 : SUBROUTINE create_fixed_atom_section(section)
340 : TYPE(section_type), POINTER :: section
341 :
342 : TYPE(keyword_type), POINTER :: keyword
343 :
344 1380 : CPASSERT(.NOT. ASSOCIATED(section))
345 : CALL section_create(section, __LOCATION__, name="fixed_atoms", &
346 : description="This section is used to constraint the fractional atomic position (X,Y,Z). Note "// &
347 : "that fractional coordinates are constrained, not real space coordinates. In case "// &
348 : "a restraint is specified the value of the TARGET is considered to be the value of the "// &
349 : "coordinates at the beginning of the run or alternatively the corresponding value in the section: "// &
350 1380 : "FIX_ATOM_RESTART.", n_keywords=3, n_subsections=0, repeats=.TRUE.)
351 1380 : NULLIFY (keyword)
352 :
353 : ! Section Parameter
354 : CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS_TO_FIX", &
355 : description="Specify which fractional components (X,Y,Z or combinations) of the atoms specified "// &
356 : "in the section will be constrained/restrained.", &
357 : usage="COMPONENTS_TO_FIX (x|y|z|xy|xz|yz|xyz)", &
358 : default_i_val=use_perd_xyz, &
359 : enum_c_vals=s2a("x", "y", "z", "xy", "xz", "yz", "xyz"), &
360 : enum_i_vals=[use_perd_x, use_perd_y, use_perd_z, &
361 : use_perd_xy, use_perd_xz, use_perd_yz, &
362 : use_perd_xyz], &
363 : enum_desc=s2a("Fix only X component", &
364 : "Fix only Y component", &
365 : "Fix only Z component", &
366 : "Fix X-Y components", &
367 : "Fix X-Z components", &
368 : "Fix Y-Z components", &
369 : "Fix the full components of the atomic position."), &
370 1380 : repeats=.FALSE.)
371 1380 : CALL section_add_keyword(section, keyword)
372 1380 : CALL keyword_release(keyword)
373 :
374 : ! Integer
375 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
376 : description="Specifies a list of atoms to freeze.", &
377 : usage="LIST {integer} {integer} .. {integer}", repeats=.TRUE., &
378 1380 : n_var=-1, type_of_var=integer_t)
379 1380 : CALL section_add_keyword(section, keyword)
380 1380 : CALL keyword_release(keyword)
381 :
382 : CALL keyword_create(keyword, __LOCATION__, name="MOLNAME", &
383 : variants=["SEGNAME"], &
384 : description="Specifies the name of the molecule to fix", &
385 : usage="MOLNAME WAT MEOH", repeats=.TRUE., &
386 2760 : n_var=-1, type_of_var=char_t)
387 1380 : CALL section_add_keyword(section, keyword)
388 1380 : CALL keyword_release(keyword)
389 :
390 : CALL keyword_create( &
391 : keyword, __LOCATION__, name="MM_SUBSYS", &
392 : variants=["PROTEIN"], &
393 : description="In a QM/MM run all MM atoms are fixed according to the argument.", &
394 : usage="MM_SUBSYS (NONE|ATOMIC|MOLECULAR)", &
395 : enum_c_vals=s2a("NONE", "ATOMIC", "MOLECULAR"), &
396 : enum_i_vals=[do_constr_none, do_constr_atomic, do_constr_molec], &
397 : enum_desc=s2a("fix nothing", &
398 : "only the MM atoms itself", &
399 : "the full molecule/residue that contains a MM atom (i.e. some QM atoms might be fixed as well)"), &
400 2760 : default_i_val=do_constr_none, repeats=.FALSE.)
401 1380 : CALL section_add_keyword(section, keyword)
402 1380 : CALL keyword_release(keyword)
403 :
404 : CALL keyword_create( &
405 : keyword, __LOCATION__, name="QM_SUBSYS", &
406 : description="In a QM/MM run all QM atoms are fixed according to the argument.", &
407 : usage="QM_SUBSYS (NONE|ATOMIC|MOLECULAR)", &
408 : enum_c_vals=s2a("NONE", "ATOMIC", "MOLECULAR"), &
409 : enum_desc=s2a("fix nothing", &
410 : "only the QM atoms itself", &
411 : "the full molecule/residue that contains a QM atom (i.e. some MM atoms might be fixed as well)"), &
412 : enum_i_vals=[do_constr_none, do_constr_atomic, do_constr_molec], &
413 1380 : default_i_val=do_constr_none, repeats=.FALSE.)
414 1380 : CALL section_add_keyword(section, keyword)
415 1380 : CALL keyword_release(keyword)
416 :
417 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_QM", &
418 : description="Does not apply the constraint to the QM region within a QM/MM calculation."// &
419 : " This keyword is active only together with MOLNAME", &
420 : usage="EXCLUDE_QM <LOGICAL>", &
421 1380 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
422 1380 : CALL section_add_keyword(section, keyword)
423 1380 : CALL keyword_release(keyword)
424 :
425 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_MM", &
426 : description="Does not apply the constraint to the MM region within a QM/MM calculation."// &
427 : " This keyword is active only together with MOLNAME", &
428 : usage="EXCLUDE_MM <LOGICAL>", &
429 1380 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
430 1380 : CALL section_add_keyword(section, keyword)
431 1380 : CALL keyword_release(keyword)
432 :
433 1380 : END SUBROUTINE create_fixed_atom_section
434 :
435 : ! **************************************************************************************************
436 : !> \brief Create the constraint section specialized on g3x3 constraints
437 : !> \param section the section to create
438 : !> \author teo
439 : ! **************************************************************************************************
440 1380 : SUBROUTINE create_g3x3_section(section)
441 : TYPE(section_type), POINTER :: section
442 :
443 : TYPE(keyword_type), POINTER :: keyword
444 :
445 1380 : CPASSERT(.NOT. ASSOCIATED(section))
446 : CALL section_create(section, __LOCATION__, name="g3x3", &
447 : description="This section is used to set 3x3 (3 atoms and 3 distances) constraints.", &
448 1380 : n_keywords=3, n_subsections=0, repeats=.TRUE.)
449 :
450 1380 : NULLIFY (keyword)
451 :
452 : ! Integer
453 : CALL keyword_create(keyword, __LOCATION__, name="MOLECULE", &
454 : variants=["MOL"], &
455 : description="Specifies the molecule kind number on which constraint will be applied."// &
456 : " MOLECULE and MOLNAME keyword exclude themself mutually.", &
457 2760 : usage="MOL {integer}", n_var=1, type_of_var=integer_t)
458 1380 : CALL section_add_keyword(section, keyword)
459 1380 : CALL keyword_release(keyword)
460 :
461 : CALL keyword_create(keyword, __LOCATION__, name="MOLNAME", &
462 : variants=["SEGNAME"], &
463 : description="Specifies the name of the molecule on which the constraint will be applied.", &
464 2760 : usage="MOLNAME {character}", n_var=1, type_of_var=char_t)
465 1380 : CALL section_add_keyword(section, keyword)
466 1380 : CALL keyword_release(keyword)
467 :
468 : CALL keyword_create(keyword, __LOCATION__, name="INTERMOLECULAR", &
469 : description="Specify if the constraint/restraint is intermolecular.", &
470 : usage="INTERMOLECULAR <LOGICAL>", &
471 1380 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
472 1380 : CALL section_add_keyword(section, keyword)
473 1380 : CALL keyword_release(keyword)
474 :
475 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
476 : description="Atoms' index on which apply the constraint", usage="ATOMS 1 3 6", &
477 1380 : n_var=-1, type_of_var=integer_t)
478 1380 : CALL section_add_keyword(section, keyword)
479 1380 : CALL keyword_release(keyword)
480 :
481 : ! Real
482 : CALL keyword_create(keyword, __LOCATION__, name="DISTANCES", &
483 : description="The constrained distances' values.", &
484 : usage="DISTANCES {real} {real} {real}", type_of_var=real_t, &
485 1380 : unit_str="internal_cp2k", n_var=-1)
486 1380 : CALL section_add_keyword(section, keyword)
487 1380 : CALL keyword_release(keyword)
488 :
489 : ! Logical
490 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_QM", &
491 : description="Does not apply the constraint to the QM region within a QM/MM calculation", &
492 : usage="EXCLUDE_QM <LOGICAL>", &
493 1380 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
494 1380 : CALL section_add_keyword(section, keyword)
495 1380 : CALL keyword_release(keyword)
496 :
497 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_MM", &
498 : description="Does not apply the constraint to the MM region within a QM/MM calculation", &
499 : usage="EXCLUDE_MM <LOGICAL>", &
500 1380 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
501 1380 : CALL section_add_keyword(section, keyword)
502 1380 : CALL keyword_release(keyword)
503 :
504 1380 : END SUBROUTINE create_g3x3_section
505 :
506 : ! **************************************************************************************************
507 : !> \brief Create the constraint section specialized on H BONDS constraints
508 : !> \param section the section to create
509 : !> \author teo
510 : ! **************************************************************************************************
511 1380 : SUBROUTINE create_hbonds_section(section)
512 : TYPE(section_type), POINTER :: section
513 :
514 : TYPE(keyword_type), POINTER :: keyword
515 :
516 1380 : CPASSERT(.NOT. ASSOCIATED(section))
517 : CALL section_create(section, __LOCATION__, name="HBONDS", &
518 : description="This section is used to set bonds constraints involving Hydrogen atoms", &
519 1380 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
520 :
521 1380 : NULLIFY (keyword)
522 : ! Character
523 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_TYPE", &
524 : description="Defines the atoms' type forming a bond with an hydrogen. If not specified"// &
525 : " the default bond value of the first molecule is used as constraint target", &
526 : usage="ATOM_TYPE <CHARACTER>", &
527 1380 : n_var=-1, type_of_var=char_t)
528 1380 : CALL section_add_keyword(section, keyword)
529 1380 : CALL keyword_release(keyword)
530 :
531 : CALL keyword_create(keyword, __LOCATION__, name="MOLECULE", &
532 : description="Specifies the indexes of the molecule kind (in input file order)"// &
533 : " on which the constraint will be applied."// &
534 : " MOLECULE and MOLNAME keyword exclude themself mutually.", &
535 : usage="MOLECULE {integer} .. {integer} ", n_var=-1, &
536 1380 : type_of_var=integer_t)
537 1380 : CALL section_add_keyword(section, keyword)
538 1380 : CALL keyword_release(keyword)
539 :
540 : CALL keyword_create(keyword, __LOCATION__, name="MOLNAME", &
541 : variants=["SEGNAME"], &
542 : description="Specifies the names of the molecule on which the constraint will be applied.", &
543 : usage="MOLNAME {character} .. {character} ", n_var=-1, &
544 2760 : type_of_var=char_t)
545 1380 : CALL section_add_keyword(section, keyword)
546 1380 : CALL keyword_release(keyword)
547 :
548 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_QM", &
549 : description="Does not shake HBONDS in the QM region within a QM/MM calculation", &
550 : usage="EXCLUDE_QM <LOGICAL>", &
551 1380 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
552 1380 : CALL section_add_keyword(section, keyword)
553 1380 : CALL keyword_release(keyword)
554 :
555 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_MM", &
556 : description="Does not shake HBONDS in the MM region within a QM/MM calculation", &
557 : usage="EXCLUDE_MM <LOGICAL>", &
558 1380 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
559 1380 : CALL section_add_keyword(section, keyword)
560 1380 : CALL keyword_release(keyword)
561 :
562 : ! Real
563 : CALL keyword_create(keyword, __LOCATION__, name="TARGETS", &
564 : description="The constrained distances' values for the types defines in ATOM_TYPE.", &
565 : usage="TARGETS {real} {real} {real}", type_of_var=real_t, n_var=-1, &
566 1380 : unit_str="internal_cp2k")
567 1380 : CALL section_add_keyword(section, keyword)
568 1380 : CALL keyword_release(keyword)
569 :
570 1380 : END SUBROUTINE create_hbonds_section
571 :
572 : ! **************************************************************************************************
573 : !> \brief Create the constraint section specialized on g4x6 constraints
574 : !> \param section the section to create
575 : !> \author teo
576 : ! **************************************************************************************************
577 1380 : SUBROUTINE create_g4x6_section(section)
578 : TYPE(section_type), POINTER :: section
579 :
580 : TYPE(keyword_type), POINTER :: keyword
581 :
582 1380 : CPASSERT(.NOT. ASSOCIATED(section))
583 : CALL section_create(section, __LOCATION__, name="g4x6", &
584 : description="This section is used to set 4x6 (4 atoms and 6 distances) constraints.", &
585 1380 : n_keywords=3, n_subsections=0, repeats=.TRUE.)
586 :
587 1380 : NULLIFY (keyword)
588 :
589 : ! Integer
590 : CALL keyword_create(keyword, __LOCATION__, name="MOLECULE", &
591 : variants=["MOL"], &
592 : description="Specifies the molecule number on which constraint will be applied."// &
593 : " MOLECULE and MOLNAME keyword exclude themself mutually.", &
594 2760 : usage="MOL {integer}", n_var=1, type_of_var=integer_t)
595 1380 : CALL section_add_keyword(section, keyword)
596 1380 : CALL keyword_release(keyword)
597 :
598 : CALL keyword_create(keyword, __LOCATION__, name="MOLNAME", &
599 : variants=["SEGNAME"], &
600 : description="Specifies the name of the molecule on which the constraint will be applied.", &
601 2760 : usage="MOLNAME {character}", n_var=1, type_of_var=char_t)
602 1380 : CALL section_add_keyword(section, keyword)
603 1380 : CALL keyword_release(keyword)
604 :
605 : CALL keyword_create(keyword, __LOCATION__, name="INTERMOLECULAR", &
606 : description="Specify if the constraint/restraint is intermolecular.", &
607 : usage="INTERMOLECULAR <LOGICAL>", &
608 1380 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
609 1380 : CALL section_add_keyword(section, keyword)
610 1380 : CALL keyword_release(keyword)
611 :
612 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
613 : description="Atoms' index on which apply the constraint", usage="ATOMS 1 3 6 4", &
614 1380 : n_var=4, type_of_var=integer_t)
615 1380 : CALL section_add_keyword(section, keyword)
616 1380 : CALL keyword_release(keyword)
617 :
618 : ! Real
619 : CALL keyword_create(keyword, __LOCATION__, name="DISTANCES", &
620 : description="The constrained distances' values.", &
621 : usage="DISTANCES {real} {real} {real} {real} {real} {real}", &
622 1380 : type_of_var=real_t, n_var=6, unit_str="internal_cp2k")
623 1380 : CALL section_add_keyword(section, keyword)
624 1380 : CALL keyword_release(keyword)
625 :
626 : ! Logical
627 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_QM", &
628 : description="Does not apply the constraint to the QM region within a QM/MM calculation", &
629 : usage="EXCLUDE_QM <LOGICAL>", &
630 1380 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
631 1380 : CALL section_add_keyword(section, keyword)
632 1380 : CALL keyword_release(keyword)
633 :
634 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_MM", &
635 : description="Does not apply the constraint to the MM region within a QM/MM calculation", &
636 : usage="EXCLUDE_MM <LOGICAL>", &
637 1380 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
638 1380 : CALL section_add_keyword(section, keyword)
639 1380 : CALL keyword_release(keyword)
640 :
641 1380 : END SUBROUTINE create_g4x6_section
642 :
643 : ! **************************************************************************************************
644 : !> \brief Create the constraint section specialized on vsite constraints
645 : !> \param section the section to create
646 : !> \author marcel baer
647 : ! **************************************************************************************************
648 1380 : SUBROUTINE create_vsite_section(section)
649 : TYPE(section_type), POINTER :: section
650 :
651 : TYPE(keyword_type), POINTER :: keyword
652 :
653 1380 : CPASSERT(.NOT. ASSOCIATED(section))
654 : CALL section_create(section, __LOCATION__, name="virtual_site", &
655 : description="This section is used to set a virtual interaction-site constraint.", &
656 1380 : n_keywords=3, n_subsections=0, repeats=.TRUE.)
657 :
658 1380 : NULLIFY (keyword)
659 :
660 : ! Integer
661 : CALL keyword_create(keyword, __LOCATION__, name="MOLECULE", &
662 : variants=["MOL"], &
663 : description="Specifies the molecule number on which constraint will be applied."// &
664 : " MOLECULE and MOLNAME keyword exclude themself mutually.", &
665 2760 : usage="MOL {integer}", n_var=1, type_of_var=integer_t)
666 1380 : CALL section_add_keyword(section, keyword)
667 1380 : CALL keyword_release(keyword)
668 :
669 : CALL keyword_create(keyword, __LOCATION__, name="MOLNAME", &
670 : variants=["SEGNAME"], &
671 : description="Specifies the name of the molecule on which the constraint will be applied.", &
672 2760 : usage="MOLNAME {character}", n_var=1, type_of_var=char_t)
673 1380 : CALL section_add_keyword(section, keyword)
674 1380 : CALL keyword_release(keyword)
675 :
676 : CALL keyword_create(keyword, __LOCATION__, name="INTERMOLECULAR", &
677 : description="Specify if the constraint/restraint is intermolecular.", &
678 : usage="INTERMOLECULAR <LOGICAL>", &
679 1380 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
680 1380 : CALL section_add_keyword(section, keyword)
681 1380 : CALL keyword_release(keyword)
682 :
683 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
684 : description="Atoms' index on which apply the constraint (v i j k), first is virtual site", &
685 : usage="ATOMS 1 2 3 4", &
686 1380 : n_var=4, type_of_var=integer_t)
687 1380 : CALL section_add_keyword(section, keyword)
688 1380 : CALL keyword_release(keyword)
689 :
690 : ! Real
691 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETERS", &
692 : description="The constrained parameters' values to construct virtual site. "// &
693 : "r_v=a*r_ij+b*r_kj", &
694 : usage="PARAMETERS {real} {real}", &
695 1380 : type_of_var=real_t, n_var=2, unit_str="internal_cp2k")
696 1380 : CALL section_add_keyword(section, keyword)
697 1380 : CALL keyword_release(keyword)
698 :
699 : ! Logical
700 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_QM", &
701 : description="Does not apply the constraint to the QM region within a QM/MM calculation", &
702 : usage="EXCLUDE_QM <LOGICAL>", &
703 1380 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
704 1380 : CALL section_add_keyword(section, keyword)
705 1380 : CALL keyword_release(keyword)
706 :
707 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_MM", &
708 : description="Does not apply the constraint to the MM region within a QM/MM calculation", &
709 : usage="EXCLUDE_MM <LOGICAL>", &
710 1380 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
711 1380 : CALL section_add_keyword(section, keyword)
712 1380 : CALL keyword_release(keyword)
713 :
714 1380 : END SUBROUTINE create_vsite_section
715 : END MODULE input_cp2k_constraints
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