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input_cp2k_constraints.F
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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! **************************************************************************************************
15MODULE 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!***
52CONTAINS
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 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 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 n_keywords=0, n_subsections=2, repeats=.false.)
71
72 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 default_r_val=1.0e-6_dp, unit_str="internal_cp2k")
78 CALL section_add_keyword(section, keyword)
79 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 default_r_val=1.0e-10_dp, unit_str="internal_cp2k")
86 CALL section_add_keyword(section, keyword)
87 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 default_l_val=.false., lone_keyword_l_val=.true.)
94 CALL section_add_keyword(section, keyword)
95 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 default_l_val=.false., lone_keyword_l_val=.true.)
101 CALL section_add_keyword(section, keyword)
102 CALL keyword_release(keyword)
103
104 CALL create_hbonds_section(subsection)
105 CALL restraint_info_section(subsection)
106 CALL section_add_subsection(section, subsection)
107 CALL section_release(subsection)
108
109 CALL create_g3x3_section(subsection)
110 CALL restraint_info_section(subsection)
111 CALL section_add_subsection(section, subsection)
112 CALL section_release(subsection)
113
114 CALL create_g4x6_section(subsection)
115 CALL restraint_info_section(subsection)
116 CALL section_add_subsection(section, subsection)
117 CALL section_release(subsection)
118
119 CALL create_vsite_section(subsection)
120 CALL restraint_info_section(subsection)
121 CALL section_add_subsection(section, subsection)
122 CALL section_release(subsection)
123
124 CALL create_collective_section(subsection)
125 CALL restraint_info_section(subsection)
126 CALL section_add_subsection(section, subsection)
127 CALL section_release(subsection)
128
129 CALL create_fixed_atom_section(subsection)
130 CALL restraint_info_section(subsection)
131 CALL section_add_subsection(section, subsection)
132 CALL section_release(subsection)
133
134 CALL create_f_a_rest_section(subsection)
135 CALL section_add_subsection(section, subsection)
136 CALL section_release(subsection)
137
138 CALL create_clv_rest_section(subsection)
139 CALL section_add_subsection(section, subsection)
140 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 print_level=high_print_level, filename="__STD_OUT__")
145 CALL section_add_subsection(section, print_key)
146 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 print_level=high_print_level, filename="")
152 CALL section_add_subsection(section, print_key)
153 CALL section_release(print_key)
154
155 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 SUBROUTINE create_clv_rest_section(section)
165 TYPE(section_type), POINTER :: section
166
167 TYPE(keyword_type), POINTER :: keyword
168
169 cpassert(.NOT. ASSOCIATED(section))
170 NULLIFY (keyword)
171 CALL section_create(section, __location__, name="COLVAR_RESTART", &
172 description="Specify restart position only for COLVAR restraints.", &
173 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 usage="{Real}", type_of_var=real_t, n_var=1)
180 CALL section_add_keyword(section, keyword)
181 CALL keyword_release(keyword)
182
183 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 SUBROUTINE create_f_a_rest_section(section)
193 TYPE(section_type), POINTER :: section
194
195 TYPE(keyword_type), POINTER :: keyword
196
197 cpassert(.NOT. ASSOCIATED(section))
198 NULLIFY (keyword)
199 CALL section_create(section, __location__, name="FIX_ATOM_RESTART", &
200 description="Specify restart position only for FIXED_ATOMS restraints.", &
201 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 usage="{Real} ...", type_of_var=real_t, n_var=-1)
208 CALL section_add_keyword(section, keyword)
209 CALL keyword_release(keyword)
210
211 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 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 cpassert(ASSOCIATED(section))
225 NULLIFY (subsection, keyword)
226 CALL section_create(subsection, __location__, name="RESTRAINT", &
227 description="Activate and specify information on restraint instead of constraint", &
228 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 type_of_var=real_t, default_r_val=0.0_dp, unit_str="internal_cp2k")
235 CALL section_add_keyword(subsection, keyword)
236 CALL keyword_release(keyword)
237
238 CALL section_add_subsection(section, subsection)
239 CALL section_release(subsection)
240
241 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 SUBROUTINE create_collective_section(section)
249 TYPE(section_type), POINTER :: section
250
251 TYPE(keyword_type), POINTER :: keyword
252
253 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 n_subsections=0, repeats=.true.)
258 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 type_of_var=integer_t)
264 CALL section_add_keyword(section, keyword)
265 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 usage="MOLECULE {integer}", n_var=1, type_of_var=integer_t)
272 CALL section_add_keyword(section, keyword)
273 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 usage="MOLNAME {character}", n_var=1, type_of_var=char_t)
279 CALL section_add_keyword(section, keyword)
280 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 default_l_val=.false., lone_keyword_l_val=.true.)
286 CALL section_add_keyword(section, keyword)
287 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 type_of_var=real_t, unit_str="internal_cp2k")
294 CALL section_add_keyword(section, keyword)
295 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 default_r_val=0.0_dp, unit_str="internal_cp2k")
302 CALL section_add_keyword(section, keyword)
303 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 unit_str="internal_cp2k")
310 CALL section_add_keyword(section, keyword)
311 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 default_l_val=.false., lone_keyword_l_val=.true.)
317 CALL section_add_keyword(section, keyword)
318 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 default_l_val=.false., lone_keyword_l_val=.true.)
324 CALL section_add_keyword(section, keyword)
325 CALL keyword_release(keyword)
326
327 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 SUBROUTINE create_fixed_atom_section(section)
335 TYPE(section_type), POINTER :: section
336
337 TYPE(keyword_type), POINTER :: keyword
338
339 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 "FIX_ATOM_RESTART.", n_keywords=3, n_subsections=0, repeats=.true.)
346 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 repeats=.false.)
366 CALL section_add_keyword(section, keyword)
367 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 n_var=-1, type_of_var=integer_t)
374 CALL section_add_keyword(section, keyword)
375 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 n_var=-1, type_of_var=char_t)
382 CALL section_add_keyword(section, keyword)
383 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 default_i_val=do_constr_none, repeats=.false.)
396 CALL section_add_keyword(section, keyword)
397 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 default_i_val=do_constr_none, repeats=.false.)
409 CALL section_add_keyword(section, keyword)
410 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 default_l_val=.false., lone_keyword_l_val=.true.)
417 CALL section_add_keyword(section, keyword)
418 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 default_l_val=.false., lone_keyword_l_val=.true.)
425 CALL section_add_keyword(section, keyword)
426 CALL keyword_release(keyword)
427
428 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 SUBROUTINE create_g3x3_section(section)
436 TYPE(section_type), POINTER :: section
437
438 TYPE(keyword_type), POINTER :: keyword
439
440 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 n_keywords=3, n_subsections=0, repeats=.true.)
444
445 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 usage="MOL {integer}", n_var=1, type_of_var=integer_t)
453 CALL section_add_keyword(section, keyword)
454 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 usage="MOLNAME {character}", n_var=1, type_of_var=char_t)
460 CALL section_add_keyword(section, keyword)
461 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 default_l_val=.false., lone_keyword_l_val=.true.)
467 CALL section_add_keyword(section, keyword)
468 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 n_var=-1, type_of_var=integer_t)
473 CALL section_add_keyword(section, keyword)
474 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 unit_str="internal_cp2k", n_var=-1)
481 CALL section_add_keyword(section, keyword)
482 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 default_l_val=.false., lone_keyword_l_val=.true.)
489 CALL section_add_keyword(section, keyword)
490 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 default_l_val=.false., lone_keyword_l_val=.true.)
496 CALL section_add_keyword(section, keyword)
497 CALL keyword_release(keyword)
498
499 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 SUBROUTINE create_hbonds_section(section)
507 TYPE(section_type), POINTER :: section
508
509 TYPE(keyword_type), POINTER :: keyword
510
511 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 n_keywords=3, n_subsections=0, repeats=.false.)
515
516 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 n_var=-1, type_of_var=char_t)
523 CALL section_add_keyword(section, keyword)
524 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 type_of_var=integer_t)
532 CALL section_add_keyword(section, keyword)
533 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 type_of_var=char_t)
540 CALL section_add_keyword(section, keyword)
541 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 default_l_val=.false., lone_keyword_l_val=.true.)
547 CALL section_add_keyword(section, keyword)
548 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 default_l_val=.false., lone_keyword_l_val=.true.)
554 CALL section_add_keyword(section, keyword)
555 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 unit_str="internal_cp2k")
562 CALL section_add_keyword(section, keyword)
563 CALL keyword_release(keyword)
564
565 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 SUBROUTINE create_g4x6_section(section)
573 TYPE(section_type), POINTER :: section
574
575 TYPE(keyword_type), POINTER :: keyword
576
577 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 n_keywords=3, n_subsections=0, repeats=.true.)
581
582 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 usage="MOL {integer}", n_var=1, type_of_var=integer_t)
590 CALL section_add_keyword(section, keyword)
591 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 usage="MOLNAME {character}", n_var=1, type_of_var=char_t)
597 CALL section_add_keyword(section, keyword)
598 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 default_l_val=.false., lone_keyword_l_val=.true.)
604 CALL section_add_keyword(section, keyword)
605 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 n_var=4, type_of_var=integer_t)
610 CALL section_add_keyword(section, keyword)
611 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 type_of_var=real_t, n_var=6, unit_str="internal_cp2k")
618 CALL section_add_keyword(section, keyword)
619 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 default_l_val=.false., lone_keyword_l_val=.true.)
626 CALL section_add_keyword(section, keyword)
627 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 default_l_val=.false., lone_keyword_l_val=.true.)
633 CALL section_add_keyword(section, keyword)
634 CALL keyword_release(keyword)
635
636 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 SUBROUTINE create_vsite_section(section)
644 TYPE(section_type), POINTER :: section
645
646 TYPE(keyword_type), POINTER :: keyword
647
648 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 n_keywords=3, n_subsections=0, repeats=.true.)
652
653 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 usage="MOL {integer}", n_var=1, type_of_var=integer_t)
661 CALL section_add_keyword(section, keyword)
662 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 usage="MOLNAME {character}", n_var=1, type_of_var=char_t)
668 CALL section_add_keyword(section, keyword)
669 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 default_l_val=.false., lone_keyword_l_val=.true.)
675 CALL section_add_keyword(section, keyword)
676 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 n_var=4, type_of_var=integer_t)
682 CALL section_add_keyword(section, keyword)
683 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 type_of_var=real_t, n_var=2, unit_str="internal_cp2k")
691 CALL section_add_keyword(section, keyword)
692 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 default_l_val=.false., lone_keyword_l_val=.true.)
699 CALL section_add_keyword(section, keyword)
700 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 default_l_val=.false., lone_keyword_l_val=.true.)
706 CALL section_add_keyword(section, keyword)
707 CALL keyword_release(keyword)
708
709 END SUBROUTINE create_vsite_section
710END MODULE input_cp2k_constraints
string_utilities::s2a
Definition string_utilities.F:49
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cell_types::use_perd_xyz
integer, parameter, public use_perd_xyz
Definition cell_types.F:42
cell_types::use_perd_y
integer, parameter, public use_perd_y
Definition cell_types.F:42
cell_types::use_perd_xz
integer, parameter, public use_perd_xz
Definition cell_types.F:42
cell_types::use_perd_x
integer, parameter, public use_perd_x
Definition cell_types.F:42
cell_types::use_perd_z
integer, parameter, public use_perd_z
Definition cell_types.F:42
cell_types::use_perd_yz
integer, parameter, public use_perd_yz
Definition cell_types.F:42
cell_types::use_perd_xy
integer, parameter, public use_perd_xy
Definition cell_types.F:42
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::high_print_level
integer, parameter, public high_print_level
Definition cp_output_handling.F:73
cp_output_handling::cp_print_key_section_create
subroutine, public cp_print_key_section_create(print_key_section, location, name, description, print_level, each_iter_names, each_iter_values, add_last, filename, common_iter_levels, citations, unit_str)
creates a print_key section
Definition cp_output_handling.F:174
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::do_constr_atomic
integer, parameter, public do_constr_atomic
Definition input_constants.F:80
input_constants::do_constr_molec
integer, parameter, public do_constr_molec
Definition input_constants.F:80
input_constants::do_constr_none
integer, parameter, public do_constr_none
Definition input_constants.F:80
input_cp2k_constraints
Definition input_cp2k_constraints.F:15
input_cp2k_constraints::create_constraint_section
subroutine, public create_constraint_section(section)
Create the constraint section. This section is useful to impose constraints.
Definition input_cp2k_constraints.F:61
input_keyword_types
represents keywords in an input
Definition input_keyword_types.F:14
input_keyword_types::keyword_release
subroutine, public keyword_release(keyword)
releases the given keyword (see doc/ReferenceCounting.html)
Definition input_keyword_types.F:439
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition input_keyword_types.F:155
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations, deprecation_notice)
creates a list of keywords
Definition input_section_types.F:158
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition input_section_types.F:511
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition input_section_types.F:567
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:238
input_val_types
a wrapper for basic fortran types.
Definition input_val_types.F:14
input_val_types::real_t
integer, parameter, public real_t
Definition input_val_types.F:41
input_val_types::char_t
integer, parameter, public char_t
Definition input_val_types.F:41
input_val_types::integer_t
integer, parameter, public integer_t
Definition input_val_types.F:41
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:88
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102