Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 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 9284 : 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 9284 : 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 9284 : n_keywords=0, n_subsections=2, repeats=.FALSE.)
71 :
72 9284 : 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 9284 : default_r_val=1.0E-6_dp, unit_str="internal_cp2k")
78 9284 : CALL section_add_keyword(section, keyword)
79 9284 : 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 9284 : default_r_val=1.0E-10_dp, unit_str="internal_cp2k")
86 9284 : CALL section_add_keyword(section, keyword)
87 9284 : 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 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
94 9284 : CALL section_add_keyword(section, keyword)
95 9284 : 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 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
101 9284 : CALL section_add_keyword(section, keyword)
102 9284 : CALL keyword_release(keyword)
103 :
104 9284 : CALL create_hbonds_section(subsection)
105 9284 : CALL restraint_info_section(subsection)
106 9284 : CALL section_add_subsection(section, subsection)
107 9284 : CALL section_release(subsection)
108 :
109 9284 : CALL create_g3x3_section(subsection)
110 9284 : CALL restraint_info_section(subsection)
111 9284 : CALL section_add_subsection(section, subsection)
112 9284 : CALL section_release(subsection)
113 :
114 9284 : CALL create_g4x6_section(subsection)
115 9284 : CALL restraint_info_section(subsection)
116 9284 : CALL section_add_subsection(section, subsection)
117 9284 : CALL section_release(subsection)
118 :
119 9284 : CALL create_vsite_section(subsection)
120 9284 : CALL restraint_info_section(subsection)
121 9284 : CALL section_add_subsection(section, subsection)
122 9284 : CALL section_release(subsection)
123 :
124 9284 : CALL create_collective_section(subsection)
125 9284 : CALL restraint_info_section(subsection)
126 9284 : CALL section_add_subsection(section, subsection)
127 9284 : CALL section_release(subsection)
128 :
129 9284 : CALL create_fixed_atom_section(subsection)
130 9284 : CALL restraint_info_section(subsection)
131 9284 : CALL section_add_subsection(section, subsection)
132 9284 : CALL section_release(subsection)
133 :
134 9284 : CALL create_f_a_rest_section(subsection)
135 9284 : CALL section_add_subsection(section, subsection)
136 9284 : CALL section_release(subsection)
137 :
138 9284 : CALL create_clv_rest_section(subsection)
139 9284 : CALL section_add_subsection(section, subsection)
140 9284 : 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 9284 : print_level=high_print_level, filename="__STD_OUT__")
145 9284 : CALL section_add_subsection(section, print_key)
146 9284 : CALL section_release(print_key)
147 :
148 : CALL cp_print_key_section_create( &
149 : print_key, __LOCATION__, "lagrange_multipliers", &
150 : description="Prints out the lagrange multipliers of the specified constraints during an MD.", &
151 9284 : print_level=high_print_level, filename="")
152 9284 : CALL section_add_subsection(section, print_key)
153 9284 : CALL section_release(print_key)
154 :
155 9284 : END SUBROUTINE create_constraint_section
156 :
157 : ! **************************************************************************************************
158 : !> \brief Create the restart section for colvar restraints
159 : !> This section will be only used for restraint restarts.
160 : !> Constraints are handled automatically
161 : !> \param section the section to create
162 : !> \author Teodoro Laino 08.2006
163 : ! **************************************************************************************************
164 9284 : SUBROUTINE create_clv_rest_section(section)
165 : TYPE(section_type), POINTER :: section
166 :
167 : TYPE(keyword_type), POINTER :: keyword
168 :
169 9284 : CPASSERT(.NOT. ASSOCIATED(section))
170 9284 : NULLIFY (keyword)
171 : CALL section_create(section, __LOCATION__, name="COLVAR_RESTART", &
172 : description="Specify restart position only for COLVAR restraints.", &
173 9284 : n_subsections=0, repeats=.FALSE.)
174 :
175 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
176 : description="The restarting values for COLVAR restraints."// &
177 : " The order is an internal order. So if you decide to modify these values by hand"// &
178 : " first think what you're doing!", repeats=.TRUE., &
179 9284 : usage="{Real}", type_of_var=real_t, n_var=1)
180 9284 : CALL section_add_keyword(section, keyword)
181 9284 : CALL keyword_release(keyword)
182 :
183 9284 : END SUBROUTINE create_clv_rest_section
184 :
185 : ! **************************************************************************************************
186 : !> \brief Create the restart section for fixed atoms restraints
187 : !> This section will be only used for restraint restarts.
188 : !> Constraints are handled automatically
189 : !> \param section the section to create
190 : !> \author Teodoro Laino 08.2006
191 : ! **************************************************************************************************
192 9284 : SUBROUTINE create_f_a_rest_section(section)
193 : TYPE(section_type), POINTER :: section
194 :
195 : TYPE(keyword_type), POINTER :: keyword
196 :
197 9284 : CPASSERT(.NOT. ASSOCIATED(section))
198 9284 : NULLIFY (keyword)
199 : CALL section_create(section, __LOCATION__, name="FIX_ATOM_RESTART", &
200 : description="Specify restart position only for FIXED_ATOMS restraints.", &
201 9284 : n_subsections=0, repeats=.FALSE.)
202 :
203 : CALL keyword_create(keyword, __LOCATION__, name="_DEFAULT_KEYWORD_", &
204 : description="The restarting position of fixed atoms for restraints."// &
205 : " The order is an internal order. So if you decide to modify these values by hand"// &
206 : " first think what you're doing!", repeats=.TRUE., &
207 9284 : usage="{Real} ...", type_of_var=real_t, n_var=-1)
208 9284 : CALL section_add_keyword(section, keyword)
209 9284 : CALL keyword_release(keyword)
210 :
211 9284 : END SUBROUTINE create_f_a_rest_section
212 :
213 : ! **************************************************************************************************
214 : !> \brief Create the restraint info section in the constraint section
215 : !> \param section the section to create
216 : !> \author Teodoro Laino 08.2006
217 : ! **************************************************************************************************
218 55704 : SUBROUTINE restraint_info_section(section)
219 : TYPE(section_type), POINTER :: section
220 :
221 : TYPE(keyword_type), POINTER :: keyword
222 : TYPE(section_type), POINTER :: subsection
223 :
224 55704 : CPASSERT(ASSOCIATED(section))
225 55704 : NULLIFY (subsection, keyword)
226 : CALL section_create(subsection, __LOCATION__, name="RESTRAINT", &
227 : description="Activate and specify information on restraint instead of constraint", &
228 55704 : n_subsections=0, repeats=.FALSE.)
229 :
230 : CALL keyword_create(keyword, __LOCATION__, name="K", &
231 : description="Specifies the force constant for the harmonic restraint. The functional "// &
232 : "form for the restraint is: K*(X-TARGET)^2.", &
233 : usage="K {real}", &
234 55704 : type_of_var=real_t, default_r_val=0.0_dp, unit_str="internal_cp2k")
235 55704 : CALL section_add_keyword(subsection, keyword)
236 55704 : CALL keyword_release(keyword)
237 :
238 55704 : CALL section_add_subsection(section, subsection)
239 55704 : CALL section_release(subsection)
240 :
241 55704 : END SUBROUTINE restraint_info_section
242 :
243 : ! **************************************************************************************************
244 : !> \brief Create the constraint section for collective constraints
245 : !> \param section the section to create
246 : !> \author Joost VandeVondele [01.2006]
247 : ! **************************************************************************************************
248 9284 : SUBROUTINE create_collective_section(section)
249 : TYPE(section_type), POINTER :: section
250 :
251 : TYPE(keyword_type), POINTER :: keyword
252 :
253 9284 : CPASSERT(.NOT. ASSOCIATED(section))
254 : CALL section_create(section, __LOCATION__, name="COLLECTIVE", &
255 : description="Used to constraint collective (general) degrees of freedom, "// &
256 : "writing langrangian multipliers to file.", &
257 9284 : n_subsections=0, repeats=.TRUE.)
258 9284 : NULLIFY (keyword)
259 :
260 : CALL keyword_create(keyword, __LOCATION__, name="COLVAR", &
261 : description="Specifies the index (in input file order) of the type of colvar to constrain.", &
262 : usage="COLVAR {int}", &
263 9284 : type_of_var=integer_t)
264 9284 : CALL section_add_keyword(section, keyword)
265 9284 : CALL keyword_release(keyword)
266 :
267 : CALL keyword_create(keyword, __LOCATION__, name="MOLECULE", &
268 : description="Specifies the index of the molecule kind (in input file order)"// &
269 : " on which the constraint will be applied."// &
270 : " MOLECULE and MOLNAME keyword exclude themself mutually.", &
271 9284 : usage="MOLECULE {integer}", n_var=1, type_of_var=integer_t)
272 9284 : CALL section_add_keyword(section, keyword)
273 9284 : CALL keyword_release(keyword)
274 :
275 : CALL keyword_create(keyword, __LOCATION__, name="MOLNAME", &
276 : variants=["SEGNAME"], &
277 : description="Specifies the name of the molecule on which the constraint will be applied.", &
278 18568 : usage="MOLNAME {character}", n_var=1, type_of_var=char_t)
279 9284 : CALL section_add_keyword(section, keyword)
280 9284 : CALL keyword_release(keyword)
281 :
282 : CALL keyword_create(keyword, __LOCATION__, name="INTERMOLECULAR", &
283 : description="Specify if the constraint/restraint is intermolecular.", &
284 : usage="INTERMOLECULAR <LOGICAL>", &
285 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
286 9284 : CALL section_add_keyword(section, keyword)
287 9284 : CALL keyword_release(keyword)
288 :
289 : CALL keyword_create(keyword, __LOCATION__, name="TARGET", &
290 : description="Specifies the target value of the constrained collective"// &
291 : " variable (units depend on the colvar).", &
292 : usage="TARGET {real}", &
293 9284 : type_of_var=real_t, unit_str="internal_cp2k")
294 9284 : CALL section_add_keyword(section, keyword)
295 9284 : CALL keyword_release(keyword)
296 :
297 : CALL keyword_create(keyword, __LOCATION__, name="TARGET_GROWTH", &
298 : description="Specifies the growth speed of the target value of the constrained collective"// &
299 : " variable.", &
300 : usage="TARGET_GROWTH {real}", &
301 9284 : default_r_val=0.0_dp, unit_str="internal_cp2k")
302 9284 : CALL section_add_keyword(section, keyword)
303 9284 : CALL keyword_release(keyword)
304 :
305 : CALL keyword_create(keyword, __LOCATION__, name="TARGET_LIMIT", &
306 : description="Specifies the limit of the growth of the target value of the constrained collective"// &
307 : " variable. By default no limit at the colvar growth is set.", &
308 : usage="TARGET_LIMIT {real}", type_of_var=real_t, &
309 9284 : unit_str="internal_cp2k")
310 9284 : CALL section_add_keyword(section, keyword)
311 9284 : CALL keyword_release(keyword)
312 :
313 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_QM", &
314 : description="Does not apply the constraint to the QM region within a QM/MM calculation", &
315 : usage="EXCLUDE_QM <LOGICAL>", &
316 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
317 9284 : CALL section_add_keyword(section, keyword)
318 9284 : CALL keyword_release(keyword)
319 :
320 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_MM", &
321 : description="Does not apply the constraint to the MM region within a QM/MM calculation", &
322 : usage="EXCLUDE_MM <LOGICAL>", &
323 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
324 9284 : CALL section_add_keyword(section, keyword)
325 9284 : CALL keyword_release(keyword)
326 :
327 9284 : END SUBROUTINE create_collective_section
328 :
329 : ! **************************************************************************************************
330 : !> \brief Create the constraint section that fixes atoms
331 : !> \param section the section to create
332 : !> \author teo
333 : ! **************************************************************************************************
334 9284 : SUBROUTINE create_fixed_atom_section(section)
335 : TYPE(section_type), POINTER :: section
336 :
337 : TYPE(keyword_type), POINTER :: keyword
338 :
339 9284 : CPASSERT(.NOT. ASSOCIATED(section))
340 : CALL section_create(section, __LOCATION__, name="fixed_atoms", &
341 : description="This section is used to constraint the fractional atomic position (X,Y,Z). Note "// &
342 : "that fractional coordinates are constrained, not real space coordinates. In case "// &
343 : "a restraint is specified the value of the TARGET is considered to be the value of the "// &
344 : "coordinates at the beginning of the run or alternatively the corresponding value in the section: "// &
345 9284 : "FIX_ATOM_RESTART.", n_keywords=3, n_subsections=0, repeats=.TRUE.)
346 9284 : NULLIFY (keyword)
347 :
348 : ! Section Parameter
349 : CALL keyword_create(keyword, __LOCATION__, name="COMPONENTS_TO_FIX", &
350 : description="Specify which fractional components (X,Y,Z or combinations) of the atoms specified "// &
351 : "in the section will be constrained/restrained.", &
352 : usage="COMPONENTS_TO_FIX (x|y|z|xy|xz|yz|xyz)", &
353 : default_i_val=use_perd_xyz, &
354 : enum_c_vals=s2a("x", "y", "z", "xy", "xz", "yz", "xyz"), &
355 : enum_i_vals=[use_perd_x, use_perd_y, use_perd_z, &
356 : use_perd_xy, use_perd_xz, use_perd_yz, &
357 : use_perd_xyz], &
358 : enum_desc=s2a("Fix only X component", &
359 : "Fix only Y component", &
360 : "Fix only Z component", &
361 : "Fix X-Y components", &
362 : "Fix X-Z components", &
363 : "Fix Y-Z components", &
364 : "Fix the full components of the atomic position."), &
365 9284 : repeats=.FALSE.)
366 9284 : CALL section_add_keyword(section, keyword)
367 9284 : CALL keyword_release(keyword)
368 :
369 : ! Integer
370 : CALL keyword_create(keyword, __LOCATION__, name="LIST", &
371 : description="Specifies a list of atoms to freeze.", &
372 : usage="LIST {integer} {integer} .. {integer}", repeats=.TRUE., &
373 9284 : n_var=-1, type_of_var=integer_t)
374 9284 : CALL section_add_keyword(section, keyword)
375 9284 : CALL keyword_release(keyword)
376 :
377 : CALL keyword_create(keyword, __LOCATION__, name="MOLNAME", &
378 : variants=["SEGNAME"], &
379 : description="Specifies the name of the molecule to fix", &
380 : usage="MOLNAME WAT MEOH", repeats=.TRUE., &
381 18568 : n_var=-1, type_of_var=char_t)
382 9284 : CALL section_add_keyword(section, keyword)
383 9284 : CALL keyword_release(keyword)
384 :
385 : CALL keyword_create( &
386 : keyword, __LOCATION__, name="MM_SUBSYS", &
387 : variants=["PROTEIN"], &
388 : description="In a QM/MM run all MM atoms are fixed according to the argument.", &
389 : usage="MM_SUBSYS (NONE|ATOMIC|MOLECULAR)", &
390 : enum_c_vals=s2a("NONE", "ATOMIC", "MOLECULAR"), &
391 : enum_i_vals=[do_constr_none, do_constr_atomic, do_constr_molec], &
392 : enum_desc=s2a("fix nothing", &
393 : "only the MM atoms itself", &
394 : "the full molecule/residue that contains a MM atom (i.e. some QM atoms might be fixed as well)"), &
395 18568 : default_i_val=do_constr_none, repeats=.FALSE.)
396 9284 : CALL section_add_keyword(section, keyword)
397 9284 : CALL keyword_release(keyword)
398 :
399 : CALL keyword_create( &
400 : keyword, __LOCATION__, name="QM_SUBSYS", &
401 : description="In a QM/MM run all QM atoms are fixed according to the argument.", &
402 : usage="QM_SUBSYS (NONE|ATOMIC|MOLECULAR)", &
403 : enum_c_vals=s2a("NONE", "ATOMIC", "MOLECULAR"), &
404 : enum_desc=s2a("fix nothing", &
405 : "only the QM atoms itself", &
406 : "the full molecule/residue that contains a QM atom (i.e. some MM atoms might be fixed as well)"), &
407 : enum_i_vals=[do_constr_none, do_constr_atomic, do_constr_molec], &
408 9284 : default_i_val=do_constr_none, repeats=.FALSE.)
409 9284 : CALL section_add_keyword(section, keyword)
410 9284 : CALL keyword_release(keyword)
411 :
412 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_QM", &
413 : description="Does not apply the constraint to the QM region within a QM/MM calculation."// &
414 : " This keyword is active only together with MOLNAME", &
415 : usage="EXCLUDE_QM <LOGICAL>", &
416 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
417 9284 : CALL section_add_keyword(section, keyword)
418 9284 : CALL keyword_release(keyword)
419 :
420 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_MM", &
421 : description="Does not apply the constraint to the MM region within a QM/MM calculation."// &
422 : " This keyword is active only together with MOLNAME", &
423 : usage="EXCLUDE_MM <LOGICAL>", &
424 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
425 9284 : CALL section_add_keyword(section, keyword)
426 9284 : CALL keyword_release(keyword)
427 :
428 9284 : END SUBROUTINE create_fixed_atom_section
429 :
430 : ! **************************************************************************************************
431 : !> \brief Create the constraint section specialized on g3x3 constraints
432 : !> \param section the section to create
433 : !> \author teo
434 : ! **************************************************************************************************
435 9284 : SUBROUTINE create_g3x3_section(section)
436 : TYPE(section_type), POINTER :: section
437 :
438 : TYPE(keyword_type), POINTER :: keyword
439 :
440 9284 : CPASSERT(.NOT. ASSOCIATED(section))
441 : CALL section_create(section, __LOCATION__, name="g3x3", &
442 : description="This section is used to set 3x3 (3 atoms and 3 distances) constraints.", &
443 9284 : n_keywords=3, n_subsections=0, repeats=.TRUE.)
444 :
445 9284 : NULLIFY (keyword)
446 :
447 : ! Integer
448 : CALL keyword_create(keyword, __LOCATION__, name="MOLECULE", &
449 : variants=["MOL"], &
450 : description="Specifies the molecule kind number on which constraint will be applied."// &
451 : " MOLECULE and MOLNAME keyword exclude themself mutually.", &
452 18568 : usage="MOL {integer}", n_var=1, type_of_var=integer_t)
453 9284 : CALL section_add_keyword(section, keyword)
454 9284 : CALL keyword_release(keyword)
455 :
456 : CALL keyword_create(keyword, __LOCATION__, name="MOLNAME", &
457 : variants=["SEGNAME"], &
458 : description="Specifies the name of the molecule on which the constraint will be applied.", &
459 18568 : usage="MOLNAME {character}", n_var=1, type_of_var=char_t)
460 9284 : CALL section_add_keyword(section, keyword)
461 9284 : CALL keyword_release(keyword)
462 :
463 : CALL keyword_create(keyword, __LOCATION__, name="INTERMOLECULAR", &
464 : description="Specify if the constraint/restraint is intermolecular.", &
465 : usage="INTERMOLECULAR <LOGICAL>", &
466 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
467 9284 : CALL section_add_keyword(section, keyword)
468 9284 : CALL keyword_release(keyword)
469 :
470 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
471 : description="Atoms' index on which apply the constraint", usage="ATOMS 1 3 6", &
472 9284 : n_var=-1, type_of_var=integer_t)
473 9284 : CALL section_add_keyword(section, keyword)
474 9284 : CALL keyword_release(keyword)
475 :
476 : ! Real
477 : CALL keyword_create(keyword, __LOCATION__, name="DISTANCES", &
478 : description="The constrained distances' values.", &
479 : usage="DISTANCES {real} {real} {real}", type_of_var=real_t, &
480 9284 : unit_str="internal_cp2k", n_var=-1)
481 9284 : CALL section_add_keyword(section, keyword)
482 9284 : CALL keyword_release(keyword)
483 :
484 : ! Logical
485 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_QM", &
486 : description="Does not apply the constraint to the QM region within a QM/MM calculation", &
487 : usage="EXCLUDE_QM <LOGICAL>", &
488 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
489 9284 : CALL section_add_keyword(section, keyword)
490 9284 : CALL keyword_release(keyword)
491 :
492 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_MM", &
493 : description="Does not apply the constraint to the MM region within a QM/MM calculation", &
494 : usage="EXCLUDE_MM <LOGICAL>", &
495 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
496 9284 : CALL section_add_keyword(section, keyword)
497 9284 : CALL keyword_release(keyword)
498 :
499 9284 : END SUBROUTINE create_g3x3_section
500 :
501 : ! **************************************************************************************************
502 : !> \brief Create the constraint section specialized on H BONDS constraints
503 : !> \param section the section to create
504 : !> \author teo
505 : ! **************************************************************************************************
506 9284 : SUBROUTINE create_hbonds_section(section)
507 : TYPE(section_type), POINTER :: section
508 :
509 : TYPE(keyword_type), POINTER :: keyword
510 :
511 9284 : CPASSERT(.NOT. ASSOCIATED(section))
512 : CALL section_create(section, __LOCATION__, name="HBONDS", &
513 : description="This section is used to set bonds constraints involving Hydrogen atoms", &
514 9284 : n_keywords=3, n_subsections=0, repeats=.FALSE.)
515 :
516 9284 : NULLIFY (keyword)
517 : ! Character
518 : CALL keyword_create(keyword, __LOCATION__, name="ATOM_TYPE", &
519 : description="Defines the atoms' type forming a bond with an hydrogen. If not specified"// &
520 : " the default bond value of the first molecule is used as constraint target", &
521 : usage="ATOM_TYPE <CHARACTER>", &
522 9284 : n_var=-1, type_of_var=char_t)
523 9284 : CALL section_add_keyword(section, keyword)
524 9284 : CALL keyword_release(keyword)
525 :
526 : CALL keyword_create(keyword, __LOCATION__, name="MOLECULE", &
527 : description="Specifies the indexes of the molecule kind (in input file order)"// &
528 : " on which the constraint will be applied."// &
529 : " MOLECULE and MOLNAME keyword exclude themself mutually.", &
530 : usage="MOLECULE {integer} .. {integer} ", n_var=-1, &
531 9284 : type_of_var=integer_t)
532 9284 : CALL section_add_keyword(section, keyword)
533 9284 : CALL keyword_release(keyword)
534 :
535 : CALL keyword_create(keyword, __LOCATION__, name="MOLNAME", &
536 : variants=["SEGNAME"], &
537 : description="Specifies the names of the molecule on which the constraint will be applied.", &
538 : usage="MOLNAME {character} .. {character} ", n_var=-1, &
539 18568 : type_of_var=char_t)
540 9284 : CALL section_add_keyword(section, keyword)
541 9284 : CALL keyword_release(keyword)
542 :
543 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_QM", &
544 : description="Does not shake HBONDS in the QM region within a QM/MM calculation", &
545 : usage="EXCLUDE_QM <LOGICAL>", &
546 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
547 9284 : CALL section_add_keyword(section, keyword)
548 9284 : CALL keyword_release(keyword)
549 :
550 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_MM", &
551 : description="Does not shake HBONDS in the MM region within a QM/MM calculation", &
552 : usage="EXCLUDE_MM <LOGICAL>", &
553 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
554 9284 : CALL section_add_keyword(section, keyword)
555 9284 : CALL keyword_release(keyword)
556 :
557 : ! Real
558 : CALL keyword_create(keyword, __LOCATION__, name="TARGETS", &
559 : description="The constrained distances' values for the types defines in ATOM_TYPE.", &
560 : usage="TARGETS {real} {real} {real}", type_of_var=real_t, n_var=-1, &
561 9284 : unit_str="internal_cp2k")
562 9284 : CALL section_add_keyword(section, keyword)
563 9284 : CALL keyword_release(keyword)
564 :
565 9284 : END SUBROUTINE create_hbonds_section
566 :
567 : ! **************************************************************************************************
568 : !> \brief Create the constraint section specialized on g4x6 constraints
569 : !> \param section the section to create
570 : !> \author teo
571 : ! **************************************************************************************************
572 9284 : SUBROUTINE create_g4x6_section(section)
573 : TYPE(section_type), POINTER :: section
574 :
575 : TYPE(keyword_type), POINTER :: keyword
576 :
577 9284 : CPASSERT(.NOT. ASSOCIATED(section))
578 : CALL section_create(section, __LOCATION__, name="g4x6", &
579 : description="This section is used to set 4x6 (4 atoms and 6 distances) constraints.", &
580 9284 : n_keywords=3, n_subsections=0, repeats=.TRUE.)
581 :
582 9284 : NULLIFY (keyword)
583 :
584 : ! Integer
585 : CALL keyword_create(keyword, __LOCATION__, name="MOLECULE", &
586 : variants=["MOL"], &
587 : description="Specifies the molecule number on which constraint will be applied."// &
588 : " MOLECULE and MOLNAME keyword exclude themself mutually.", &
589 18568 : usage="MOL {integer}", n_var=1, type_of_var=integer_t)
590 9284 : CALL section_add_keyword(section, keyword)
591 9284 : CALL keyword_release(keyword)
592 :
593 : CALL keyword_create(keyword, __LOCATION__, name="MOLNAME", &
594 : variants=["SEGNAME"], &
595 : description="Specifies the name of the molecule on which the constraint will be applied.", &
596 18568 : usage="MOLNAME {character}", n_var=1, type_of_var=char_t)
597 9284 : CALL section_add_keyword(section, keyword)
598 9284 : CALL keyword_release(keyword)
599 :
600 : CALL keyword_create(keyword, __LOCATION__, name="INTERMOLECULAR", &
601 : description="Specify if the constraint/restraint is intermolecular.", &
602 : usage="INTERMOLECULAR <LOGICAL>", &
603 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
604 9284 : CALL section_add_keyword(section, keyword)
605 9284 : CALL keyword_release(keyword)
606 :
607 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
608 : description="Atoms' index on which apply the constraint", usage="ATOMS 1 3 6 4", &
609 9284 : n_var=4, type_of_var=integer_t)
610 9284 : CALL section_add_keyword(section, keyword)
611 9284 : CALL keyword_release(keyword)
612 :
613 : ! Real
614 : CALL keyword_create(keyword, __LOCATION__, name="DISTANCES", &
615 : description="The constrained distances' values.", &
616 : usage="DISTANCES {real} {real} {real} {real} {real} {real}", &
617 9284 : type_of_var=real_t, n_var=6, unit_str="internal_cp2k")
618 9284 : CALL section_add_keyword(section, keyword)
619 9284 : CALL keyword_release(keyword)
620 :
621 : ! Logical
622 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_QM", &
623 : description="Does not apply the constraint to the QM region within a QM/MM calculation", &
624 : usage="EXCLUDE_QM <LOGICAL>", &
625 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
626 9284 : CALL section_add_keyword(section, keyword)
627 9284 : CALL keyword_release(keyword)
628 :
629 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_MM", &
630 : description="Does not apply the constraint to the MM region within a QM/MM calculation", &
631 : usage="EXCLUDE_MM <LOGICAL>", &
632 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
633 9284 : CALL section_add_keyword(section, keyword)
634 9284 : CALL keyword_release(keyword)
635 :
636 9284 : END SUBROUTINE create_g4x6_section
637 :
638 : ! **************************************************************************************************
639 : !> \brief Create the constraint section specialized on vsite constraints
640 : !> \param section the section to create
641 : !> \author marcel baer
642 : ! **************************************************************************************************
643 9284 : SUBROUTINE create_vsite_section(section)
644 : TYPE(section_type), POINTER :: section
645 :
646 : TYPE(keyword_type), POINTER :: keyword
647 :
648 9284 : CPASSERT(.NOT. ASSOCIATED(section))
649 : CALL section_create(section, __LOCATION__, name="virtual_site", &
650 : description="This section is used to set a virtual interaction-site constraint.", &
651 9284 : n_keywords=3, n_subsections=0, repeats=.TRUE.)
652 :
653 9284 : NULLIFY (keyword)
654 :
655 : ! Integer
656 : CALL keyword_create(keyword, __LOCATION__, name="MOLECULE", &
657 : variants=["MOL"], &
658 : description="Specifies the molecule number on which constraint will be applied."// &
659 : " MOLECULE and MOLNAME keyword exclude themself mutually.", &
660 18568 : usage="MOL {integer}", n_var=1, type_of_var=integer_t)
661 9284 : CALL section_add_keyword(section, keyword)
662 9284 : CALL keyword_release(keyword)
663 :
664 : CALL keyword_create(keyword, __LOCATION__, name="MOLNAME", &
665 : variants=["SEGNAME"], &
666 : description="Specifies the name of the molecule on which the constraint will be applied.", &
667 18568 : usage="MOLNAME {character}", n_var=1, type_of_var=char_t)
668 9284 : CALL section_add_keyword(section, keyword)
669 9284 : CALL keyword_release(keyword)
670 :
671 : CALL keyword_create(keyword, __LOCATION__, name="INTERMOLECULAR", &
672 : description="Specify if the constraint/restraint is intermolecular.", &
673 : usage="INTERMOLECULAR <LOGICAL>", &
674 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
675 9284 : CALL section_add_keyword(section, keyword)
676 9284 : CALL keyword_release(keyword)
677 :
678 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
679 : description="Atoms' index on which apply the constraint (v i j k), first is virtual site", &
680 : usage="ATOMS 1 2 3 4", &
681 9284 : n_var=4, type_of_var=integer_t)
682 9284 : CALL section_add_keyword(section, keyword)
683 9284 : CALL keyword_release(keyword)
684 :
685 : ! Real
686 : CALL keyword_create(keyword, __LOCATION__, name="PARAMETERS", &
687 : description="The constrained parameters' values to construct virtual site. "// &
688 : "r_v=a*r_ij+b*r_kj", &
689 : usage="PARAMETERS {real} {real}", &
690 9284 : type_of_var=real_t, n_var=2, unit_str="internal_cp2k")
691 9284 : CALL section_add_keyword(section, keyword)
692 9284 : CALL keyword_release(keyword)
693 :
694 : ! Logical
695 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_QM", &
696 : description="Does not apply the constraint to the QM region within a QM/MM calculation", &
697 : usage="EXCLUDE_QM <LOGICAL>", &
698 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
699 9284 : CALL section_add_keyword(section, keyword)
700 9284 : CALL keyword_release(keyword)
701 :
702 : CALL keyword_create(keyword, __LOCATION__, name="EXCLUDE_MM", &
703 : description="Does not apply the constraint to the MM region within a QM/MM calculation", &
704 : usage="EXCLUDE_MM <LOGICAL>", &
705 9284 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
706 9284 : CALL section_add_keyword(section, keyword)
707 9284 : CALL keyword_release(keyword)
708 :
709 9284 : END SUBROUTINE create_vsite_section
710 : END MODULE input_cp2k_constraints
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