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constraint.F
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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!> Teodoro Laino [tlaino] 2007 - Extension to Intermolecular constraints
11! **************************************************************************************************
12MODULE constraint
13 USE atomic_kind_types, ONLY: atomic_kind_type,&
14 get_atomic_kind
15 USE cell_types, ONLY: cell_type
16 USE colvar_types, ONLY: colvar_counters
17 USE constraint_3x3, ONLY: rattle_3x3_ext,&
18 rattle_3x3_int,&
19 rattle_roll_3x3_ext,&
20 rattle_roll_3x3_int,&
21 shake_3x3_ext,&
22 shake_3x3_int,&
23 shake_roll_3x3_ext,&
24 shake_roll_3x3_int
25 USE constraint_4x6, ONLY: rattle_4x6_ext,&
26 rattle_4x6_int,&
27 rattle_roll_4x6_ext,&
28 rattle_roll_4x6_int,&
29 shake_4x6_ext,&
30 shake_4x6_int,&
31 shake_roll_4x6_ext,&
32 shake_roll_4x6_int
33 USE constraint_clv, ONLY: &
34 rattle_colv_ext, rattle_colv_int, rattle_roll_colv_ext, rattle_roll_colv_int, &
35 shake_colv_ext, shake_colv_int, shake_roll_colv_ext, shake_roll_colv_int, &
36 shake_update_colv_ext, shake_update_colv_int
37 USE constraint_util, ONLY: check_tol,&
38 get_roll_matrix,&
39 restore_temporary_set,&
40 update_temporary_set
41 USE constraint_vsite, ONLY: shake_vsite_ext,&
42 shake_vsite_int
43 USE cp_log_handling, ONLY: cp_to_string
44 USE distribution_1d_types, ONLY: distribution_1d_type
45 USE input_constants, ONLY: npt_f_ensemble,&
46 npt_i_ensemble,&
47 npt_ia_ensemble
48 USE input_section_types, ONLY: section_vals_get_subs_vals,&
49 section_vals_type
50 USE kinds, ONLY: default_string_length,&
51 dp
52 USE memory_utilities, ONLY: reallocate
53 USE message_passing, ONLY: mp_comm_type,&
54 mp_para_env_type
55 USE molecule_kind_types, ONLY: get_molecule_kind,&
56 get_molecule_kind_set,&
57 molecule_kind_type
58 USE molecule_types, ONLY: global_constraint_type,&
59 molecule_type
60 USE particle_types, ONLY: particle_type
61 USE simpar_types, ONLY: simpar_type
62#include "./base/base_uses.f90"
63
64 IMPLICIT NONE
65
66 PRIVATE
67 PUBLIC :: shake_control, &
68 rattle_control, &
69 shake_roll_control, &
70 rattle_roll_control, &
71 shake_update_targets
72
73 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'constraint'
74 INTEGER, PARAMETER, PRIVATE :: Max_Shake_Iter = 1000
75
76CONTAINS
77
78! **************************************************************************************************
79!> \brief ...
80!> \param gci ...
81!> \param local_molecules ...
82!> \param molecule_set ...
83!> \param molecule_kind_set ...
84!> \param particle_set ...
85!> \param pos ...
86!> \param vel ...
87!> \param dt ...
88!> \param shake_tol ...
89!> \param log_unit ...
90!> \param lagrange_mult ...
91!> \param dump_lm ...
92!> \param cell ...
93!> \param group ...
94!> \param local_particles ...
95!> \par History
96!> Teodoro Laino [tlaino] 2007 - Extension to Intermolecular constraints
97! **************************************************************************************************
98 SUBROUTINE shake_control(gci, local_molecules, molecule_set, molecule_kind_set, &
99 particle_set, pos, vel, dt, shake_tol, log_unit, lagrange_mult, dump_lm, &
100 cell, group, local_particles)
101
102 TYPE(global_constraint_type), POINTER :: gci
103 TYPE(distribution_1d_type), POINTER :: local_molecules
104 TYPE(molecule_type), POINTER :: molecule_set(:)
105 TYPE(molecule_kind_type), POINTER :: molecule_kind_set(:)
106 TYPE(particle_type), POINTER :: particle_set(:)
107 REAL(kind=dp), INTENT(INOUT) :: pos(:, :), vel(:, :)
108 REAL(kind=dp), INTENT(in) :: dt, shake_tol
109 INTEGER, INTENT(in) :: log_unit, lagrange_mult
110 LOGICAL, INTENT(IN) :: dump_lm
111 TYPE(cell_type), POINTER :: cell
112
113 CLASS(mp_comm_type), INTENT(in) :: group
114 TYPE(distribution_1d_type), POINTER :: local_particles
115
116 CHARACTER(LEN=*), PARAMETER :: routinen = 'shake_control'
117
118 INTEGER :: handle, i, ikind, imol, ishake_ext, &
119 ishake_int, k, n3x3con, n4x6con, &
120 nconstraint, nkind, nmol_per_kind, &
121 nvsitecon
122 LOGICAL :: do_ext_constraint
123 REAL(kind=dp) :: int_max_sigma, mass, max_sigma
124 REAL(kind=dp), DIMENSION(SIZE(pos, 2)) :: imass
125 TYPE(atomic_kind_type), POINTER :: atomic_kind
126 TYPE(colvar_counters) :: ncolv
127 TYPE(molecule_kind_type), POINTER :: molecule_kind
128 TYPE(molecule_type), POINTER :: molecule
129
130 CALL timeset(routinen, handle)
131 nkind = SIZE(molecule_kind_set)
132 DO k = 1, SIZE(pos, 2)
133 atomic_kind => particle_set(k)%atomic_kind
134 CALL get_atomic_kind(atomic_kind=atomic_kind, mass=mass)
135 imass(k) = 1.0_dp/max(mass, epsilon(0.0_dp))
136 END DO
137 do_ext_constraint = (gci%ntot /= 0)
138 ishake_ext = 0
139 max_sigma = -1.0e+10_dp
140 shake_inter_loop: DO WHILE ((abs(max_sigma) >= shake_tol) .AND. (ishake_ext <= max_shake_iter))
141 max_sigma = 0.0_dp
142 ishake_ext = ishake_ext + 1
143 ! Intramolecular Constraints
144 mol: DO ikind = 1, nkind
145 nmol_per_kind = local_molecules%n_el(ikind)
146 DO imol = 1, nmol_per_kind
147 i = local_molecules%list(ikind)%array(imol)
148 molecule => molecule_set(i)
149 molecule_kind => molecule%molecule_kind
150 CALL get_molecule_kind(molecule_kind, ncolv=ncolv, &
151 ng3x3=n3x3con, ng4x6=n4x6con, &
152 nconstraint=nconstraint, nvsite=nvsitecon)
153 IF (nconstraint == 0) cycle
154 ishake_int = 0
155 int_max_sigma = -1.0e+10_dp
156 shake_intra_loop: DO WHILE ((abs(int_max_sigma) >= shake_tol) .AND. (ishake_int <= max_shake_iter))
157 int_max_sigma = 0.0_dp
158 ishake_int = ishake_int + 1
159 ! 3x3
160 IF (n3x3con /= 0) THEN
161 CALL shake_3x3_int(molecule, particle_set, pos, vel, dt, ishake_int, &
162 int_max_sigma)
163 END IF
164 ! 4x6
165 IF (n4x6con /= 0) THEN
166 CALL shake_4x6_int(molecule, particle_set, pos, vel, dt, ishake_int, &
167 int_max_sigma)
168 END IF
169 ! Collective Variables
170 IF (ncolv%ntot /= 0) THEN
171 CALL shake_colv_int(molecule, particle_set, pos, vel, dt, ishake_int, &
172 cell, imass, int_max_sigma)
173 END IF
174 END DO shake_intra_loop
175 max_sigma = max(max_sigma, int_max_sigma)
176 CALL shake_int_info(log_unit, i, ishake_int, max_sigma)
177 ! Virtual Site
178 IF (nvsitecon /= 0) THEN
179 CALL shake_vsite_int(molecule, pos)
180 END IF
181 END DO
182 END DO mol
183 ! Intermolecular constraints
184 IF (do_ext_constraint) THEN
185 CALL update_temporary_set(group, pos=pos, vel=vel)
186 ! 3x3
187 IF (gci%ng3x3 /= 0) THEN
188 CALL shake_3x3_ext(gci, particle_set, pos, vel, dt, ishake_ext, &
189 max_sigma)
190 END IF
191 ! 4x6
192 IF (gci%ng4x6 /= 0) THEN
193 CALL shake_4x6_ext(gci, particle_set, pos, vel, dt, ishake_ext, &
194 max_sigma)
195 END IF
196 ! Collective Variables
197 IF (gci%ncolv%ntot /= 0) THEN
198 CALL shake_colv_ext(gci, particle_set, pos, vel, dt, ishake_ext, &
199 cell, imass, max_sigma)
200 END IF
201 ! Virtual Site
202 IF (gci%nvsite /= 0) THEN
203 CALL shake_vsite_ext(gci, pos)
204 END IF
205 CALL restore_temporary_set(particle_set, local_particles, pos=pos, vel=vel)
206 END IF
207 CALL shake_ext_info(log_unit, ishake_ext, max_sigma)
208 END DO shake_inter_loop
209 CALL dump_lagrange_mult(dump_lm, lagrange_mult, local_molecules, molecule_set, gci, &
210 molecule_kind_set, group, "S")
211
212 CALL timestop(handle)
213 END SUBROUTINE shake_control
214
215! **************************************************************************************************
216!> \brief ...
217!> \param gci ...
218!> \param local_molecules ...
219!> \param molecule_set ...
220!> \param molecule_kind_set ...
221!> \param particle_set ...
222!> \param vel ...
223!> \param dt ...
224!> \param rattle_tol ...
225!> \param log_unit ...
226!> \param lagrange_mult ...
227!> \param dump_lm ...
228!> \param cell ...
229!> \param group ...
230!> \param local_particles ...
231!> \par History
232!> Teodoro Laino [tlaino] 2007 - Extension to Intermolecular constraints
233! **************************************************************************************************
234 SUBROUTINE rattle_control(gci, local_molecules, molecule_set, molecule_kind_set, &
235 particle_set, vel, dt, rattle_tol, log_unit, lagrange_mult, dump_lm, cell, group, &
236 local_particles)
237
238 TYPE(global_constraint_type), POINTER :: gci
239 TYPE(distribution_1d_type), POINTER :: local_molecules
240 TYPE(molecule_type), POINTER :: molecule_set(:)
241 TYPE(molecule_kind_type), POINTER :: molecule_kind_set(:)
242 TYPE(particle_type), POINTER :: particle_set(:)
243 REAL(kind=dp), INTENT(INOUT) :: vel(:, :)
244 REAL(kind=dp), INTENT(in) :: dt, rattle_tol
245 INTEGER, INTENT(in) :: log_unit, lagrange_mult
246 LOGICAL, INTENT(IN) :: dump_lm
247 TYPE(cell_type), POINTER :: cell
248
249 CLASS(mp_comm_type), INTENT(in) :: group
250 TYPE(distribution_1d_type), POINTER :: local_particles
251
252 CHARACTER(LEN=*), PARAMETER :: routinen = 'rattle_control'
253
254 INTEGER :: handle, i, ikind, imol, irattle_ext, &
255 irattle_int, k, n3x3con, n4x6con, &
256 nconstraint, nkind, nmol_per_kind
257 LOGICAL :: do_ext_constraint
258 REAL(kind=dp) :: int_max_sigma, mass, max_sigma
259 REAL(kind=dp), DIMENSION(SIZE(vel, 2)) :: imass
260 TYPE(atomic_kind_type), POINTER :: atomic_kind
261 TYPE(colvar_counters) :: ncolv
262 TYPE(molecule_kind_type), POINTER :: molecule_kind
263 TYPE(molecule_type), POINTER :: molecule
264
265 CALL timeset(routinen, handle)
266 nkind = SIZE(molecule_kind_set)
267 DO k = 1, SIZE(vel, 2)
268 atomic_kind => particle_set(k)%atomic_kind
269 CALL get_atomic_kind(atomic_kind=atomic_kind, mass=mass)
270 imass(k) = 1.0_dp/max(mass, epsilon(0.0_dp))
271 END DO
272 do_ext_constraint = (gci%ntot /= 0)
273 irattle_ext = 0
274 max_sigma = -1.0e+10_dp
275 rattle_inter_loop: DO WHILE (abs(max_sigma) >= rattle_tol)
276 max_sigma = 0.0_dp
277 irattle_ext = irattle_ext + 1
278 ! Intramolecular Constraints
279 mol: DO ikind = 1, nkind
280 nmol_per_kind = local_molecules%n_el(ikind)
281 DO imol = 1, nmol_per_kind
282 i = local_molecules%list(ikind)%array(imol)
283 molecule => molecule_set(i)
284 molecule_kind => molecule%molecule_kind
285 CALL get_molecule_kind(molecule_kind, ncolv=ncolv, ng3x3=n3x3con, &
286 ng4x6=n4x6con, nconstraint=nconstraint)
287 IF (nconstraint == 0) cycle
288 irattle_int = 0
289 int_max_sigma = -1.0e+10_dp
290 rattle_intra_loop: DO WHILE (abs(int_max_sigma) >= rattle_tol)
291 int_max_sigma = 0.0_dp
292 irattle_int = irattle_int + 1
293 ! 3x3
294 IF (n3x3con /= 0) THEN
295 CALL rattle_3x3_int(molecule, particle_set, vel, dt)
296 END IF
297 ! 4x6
298 IF (n4x6con /= 0) THEN
299 CALL rattle_4x6_int(molecule, particle_set, vel, dt)
300 END IF
301 ! Collective Variables
302 IF (ncolv%ntot /= 0) THEN
303 CALL rattle_colv_int(molecule, particle_set, vel, dt, &
304 irattle_int, cell, imass, int_max_sigma)
305 END IF
306 END DO rattle_intra_loop
307 max_sigma = max(max_sigma, int_max_sigma)
308 CALL rattle_int_info(log_unit, i, irattle_int, max_sigma)
309 END DO
310 END DO mol
311 ! Intermolecular Constraints
312 IF (do_ext_constraint) THEN
313 CALL update_temporary_set(group, vel=vel)
314 ! 3x3
315 IF (gci%ng3x3 /= 0) THEN
316 CALL rattle_3x3_ext(gci, particle_set, vel, dt)
317 END IF
318 ! 4x6
319 IF (gci%ng4x6 /= 0) THEN
320 CALL rattle_4x6_ext(gci, particle_set, vel, dt)
321 END IF
322 ! Collective Variables
323 IF (gci%ncolv%ntot /= 0) THEN
324 CALL rattle_colv_ext(gci, particle_set, vel, dt, &
325 irattle_ext, cell, imass, max_sigma)
326 END IF
327 CALL restore_temporary_set(particle_set, local_particles, vel=vel)
328 END IF
329 CALL rattle_ext_info(log_unit, irattle_ext, max_sigma)
330 END DO rattle_inter_loop
331 CALL dump_lagrange_mult(dump_lm, lagrange_mult, local_molecules, molecule_set, gci, &
332 molecule_kind_set, group, "R")
333 CALL timestop(handle)
334
335 END SUBROUTINE rattle_control
336
337! **************************************************************************************************
338!> \brief ...
339!> \param gci ...
340!> \param local_molecules ...
341!> \param molecule_set ...
342!> \param molecule_kind_set ...
343!> \param particle_set ...
344!> \param pos ...
345!> \param vel ...
346!> \param dt ...
347!> \param simpar ...
348!> \param roll_tol ...
349!> \param iroll ...
350!> \param vector_r ...
351!> \param vector_v ...
352!> \param group ...
353!> \param u ...
354!> \param cell ...
355!> \param local_particles ...
356!> \par History
357!> Teodoro Laino [tlaino] 2007 - Extension to Intermolecular constraints
358! **************************************************************************************************
359 SUBROUTINE shake_roll_control(gci, local_molecules, molecule_set, &
360 molecule_kind_set, particle_set, pos, vel, dt, simpar, roll_tol, iroll, &
361 vector_r, vector_v, group, u, cell, local_particles)
362
363 TYPE(global_constraint_type), POINTER :: gci
364 TYPE(distribution_1d_type), POINTER :: local_molecules
365 TYPE(molecule_type), POINTER :: molecule_set(:)
366 TYPE(molecule_kind_type), POINTER :: molecule_kind_set(:)
367 TYPE(particle_type), POINTER :: particle_set(:)
368 REAL(kind=dp), INTENT(INOUT) :: pos(:, :), vel(:, :)
369 REAL(kind=dp), INTENT(IN) :: dt
370 TYPE(simpar_type), INTENT(IN) :: simpar
371 REAL(kind=dp), INTENT(OUT) :: roll_tol
372 INTEGER, INTENT(INOUT) :: iroll
373 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: vector_r, vector_v
374
375 CLASS(mp_comm_type), INTENT(IN) :: group
376 REAL(kind=dp), DIMENSION(:, :), INTENT(IN), &
377 OPTIONAL :: u
378 TYPE(cell_type), POINTER :: cell
379 TYPE(distribution_1d_type), POINTER :: local_particles
380
381 CHARACTER(LEN=*), PARAMETER :: routinen = 'shake_roll_control'
382
383 INTEGER :: handle, i, ikind, imol, ishake_ext, ishake_int, k, lagrange_mult, log_unit, &
384 n3x3con, n4x6con, nconstraint, nkind, nmol_per_kind, nvsitecon
385 LOGICAL :: do_ext_constraint, dump_lm
386 REAL(kind=dp) :: int_max_sigma, mass, max_sigma, shake_tol
387 REAL(kind=dp), DIMENSION(3, 3) :: r_shake, v_shake
388 REAL(kind=dp), DIMENSION(SIZE(pos, 2)) :: imass
389 TYPE(atomic_kind_type), POINTER :: atomic_kind
390 TYPE(colvar_counters) :: ncolv
391 TYPE(molecule_kind_type), POINTER :: molecule_kind
392 TYPE(molecule_type), POINTER :: molecule
393
394 CALL timeset(routinen, handle)
395 nkind = SIZE(molecule_kind_set)
396 shake_tol = simpar%shake_tol
397 log_unit = simpar%info_constraint
398 lagrange_mult = simpar%lagrange_multipliers
399 dump_lm = simpar%dump_lm
400 ! setting up for roll
401 IF (simpar%ensemble == npt_i_ensemble .OR. simpar%ensemble == npt_ia_ensemble) THEN
402 CALL get_roll_matrix('SHAKE', r_shake, v_shake, vector_r, vector_v)
403 ELSE IF (simpar%ensemble == npt_f_ensemble) THEN
404 CALL get_roll_matrix('SHAKE', r_shake, v_shake, vector_r, vector_v, u)
405 END IF
406 DO k = 1, SIZE(pos, 2)
407 atomic_kind => particle_set(k)%atomic_kind
408 CALL get_atomic_kind(atomic_kind=atomic_kind, mass=mass)
409 imass(k) = 1.0_dp/max(mass, epsilon(0.0_dp))
410 END DO
411 do_ext_constraint = (gci%ntot /= 0)
412 ishake_ext = 0
413 max_sigma = -1.0e+10_dp
414 shake_inter_loop: DO WHILE (abs(max_sigma) >= shake_tol)
415 max_sigma = 0.0_dp
416 ishake_ext = ishake_ext + 1
417 ! Intramolecular Constraints
418 mol: DO ikind = 1, nkind
419 nmol_per_kind = local_molecules%n_el(ikind)
420 DO imol = 1, nmol_per_kind
421 i = local_molecules%list(ikind)%array(imol)
422 molecule => molecule_set(i)
423 molecule_kind => molecule%molecule_kind
424 CALL get_molecule_kind(molecule_kind, ncolv=ncolv, &
425 ng3x3=n3x3con, ng4x6=n4x6con, &
426 nconstraint=nconstraint, nvsite=nvsitecon)
427 IF (nconstraint == 0) cycle
428 ishake_int = 0
429 int_max_sigma = -1.0e+10_dp
430 shake_roll_intra_loop: DO WHILE (abs(int_max_sigma) >= shake_tol)
431 int_max_sigma = 0.0_dp
432 ishake_int = ishake_int + 1
433 ! 3x3
434 IF (n3x3con /= 0) THEN
435 CALL shake_roll_3x3_int(molecule, particle_set, pos, vel, r_shake, &
436 v_shake, dt, ishake_int, int_max_sigma)
437 END IF
438 ! 4x6
439 IF (n4x6con /= 0) THEN
440 CALL shake_roll_4x6_int(molecule, particle_set, pos, vel, r_shake, &
441 dt, ishake_int, int_max_sigma)
442 END IF
443 ! Collective Variables
444 IF (ncolv%ntot /= 0) THEN
445 CALL shake_roll_colv_int(molecule, particle_set, pos, vel, r_shake, &
446 v_shake, dt, ishake_int, cell, imass, int_max_sigma)
447 END IF
448 END DO shake_roll_intra_loop
449 max_sigma = max(max_sigma, int_max_sigma)
450 CALL shake_int_info(log_unit, i, ishake_int, max_sigma)
451 ! Virtual Site
452 IF (nvsitecon /= 0) THEN
453 cpabort("Virtual Site Constraint/Restraint not implemented for SHAKE_ROLL!")
454 END IF
455 END DO
456 END DO mol
457 ! Intermolecular constraints
458 IF (do_ext_constraint) THEN
459 CALL update_temporary_set(group, pos=pos, vel=vel)
460 ! 3x3
461 IF (gci%ng3x3 /= 0) THEN
462 CALL shake_roll_3x3_ext(gci, particle_set, pos, vel, r_shake, &
463 v_shake, dt, ishake_ext, max_sigma)
464 END IF
465 ! 4x6
466 IF (gci%ng4x6 /= 0) THEN
467 CALL shake_roll_4x6_ext(gci, particle_set, pos, vel, r_shake, &
468 dt, ishake_ext, max_sigma)
469 END IF
470 ! Collective Variables
471 IF (gci%ncolv%ntot /= 0) THEN
472 CALL shake_roll_colv_ext(gci, particle_set, pos, vel, r_shake, &
473 v_shake, dt, ishake_ext, cell, imass, max_sigma)
474 END IF
475 ! Virtual Site
476 IF (gci%nvsite /= 0) THEN
477 cpabort("Virtual Site Constraint/Restraint not implemented for SHAKE_ROLL!")
478 END IF
479 CALL restore_temporary_set(particle_set, local_particles, pos=pos, vel=vel)
480 END IF
481 CALL shake_ext_info(log_unit, ishake_ext, max_sigma)
482 END DO shake_inter_loop
483 CALL dump_lagrange_mult(dump_lm, lagrange_mult, local_molecules, molecule_set, gci, &
484 molecule_kind_set, group, "S")
485 CALL check_tol(roll_tol, iroll, 'SHAKE', r_shake)
486 CALL timestop(handle)
487
488 END SUBROUTINE shake_roll_control
489
490! **************************************************************************************************
491!> \brief ...
492!> \param gci ...
493!> \param local_molecules ...
494!> \param molecule_set ...
495!> \param molecule_kind_set ...
496!> \param particle_set ...
497!> \param vel ...
498!> \param dt ...
499!> \param simpar ...
500!> \param vector ...
501!> \param veps ...
502!> \param roll_tol ...
503!> \param iroll ...
504!> \param para_env ...
505!> \param u ...
506!> \param cell ...
507!> \param local_particles ...
508!> \par History
509!> Teodoro Laino [tlaino] 2007 - Extension to Intermolecular constraints
510! **************************************************************************************************
511 SUBROUTINE rattle_roll_control(gci, local_molecules, molecule_set, &
512 molecule_kind_set, particle_set, vel, dt, simpar, vector, &
513 veps, roll_tol, iroll, para_env, u, cell, local_particles)
514
515 TYPE(global_constraint_type), POINTER :: gci
516 TYPE(distribution_1d_type), POINTER :: local_molecules
517 TYPE(molecule_type), POINTER :: molecule_set(:)
518 TYPE(molecule_kind_type), POINTER :: molecule_kind_set(:)
519 TYPE(particle_type), POINTER :: particle_set(:)
520 REAL(kind=dp), INTENT(INOUT) :: vel(:, :)
521 REAL(kind=dp), INTENT(IN) :: dt
522 TYPE(simpar_type), INTENT(IN) :: simpar
523 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: vector
524 REAL(kind=dp), DIMENSION(:, :), INTENT(INOUT) :: veps
525 REAL(kind=dp), INTENT(OUT) :: roll_tol
526 INTEGER, INTENT(INOUT) :: iroll
527 TYPE(mp_para_env_type), INTENT(IN) :: para_env
528 REAL(kind=dp), DIMENSION(:, :), INTENT(IN), &
529 OPTIONAL :: u
530 TYPE(cell_type), POINTER :: cell
531 TYPE(distribution_1d_type), POINTER :: local_particles
532
533 CHARACTER(LEN=*), PARAMETER :: routinen = 'rattle_roll_control'
534
535 INTEGER :: handle, i, ikind, imol, irattle_ext, irattle_int, k, lagrange_mult, log_unit, &
536 n3x3con, n4x6con, nconstraint, nkind, nmol_per_kind
537 LOGICAL :: do_ext_constraint, dump_lm
538 REAL(kind=dp) :: int_max_sigma, mass, max_sigma, &
539 rattle_tol
540 REAL(kind=dp), DIMENSION(3, 3) :: r_rattle
541 REAL(kind=dp), DIMENSION(SIZE(vel, 2)) :: imass
542 TYPE(atomic_kind_type), POINTER :: atomic_kind
543 TYPE(colvar_counters) :: ncolv
544 TYPE(molecule_kind_type), POINTER :: molecule_kind
545 TYPE(molecule_type), POINTER :: molecule
546
547 CALL timeset(routinen, handle)
548 ! initialize locals
549 nkind = SIZE(molecule_kind_set)
550 rattle_tol = simpar%shake_tol
551 log_unit = simpar%info_constraint
552 lagrange_mult = simpar%lagrange_multipliers
553 dump_lm = simpar%dump_lm
554 ! setting up for roll
555 IF (simpar%ensemble == npt_i_ensemble .OR. simpar%ensemble == npt_ia_ensemble) THEN
556 CALL get_roll_matrix('RATTLE', v_shake=r_rattle, vector_v=vector)
557 ELSE IF (simpar%ensemble == npt_f_ensemble) THEN
558 CALL get_roll_matrix('RATTLE', v_shake=r_rattle, vector_v=vector, u=u)
559 END IF
560 DO k = 1, SIZE(vel, 2)
561 atomic_kind => particle_set(k)%atomic_kind
562 CALL get_atomic_kind(atomic_kind=atomic_kind, mass=mass)
563 imass(k) = 1.0_dp/max(mass, epsilon(0.0_dp))
564 END DO
565 do_ext_constraint = (gci%ntot /= 0)
566 irattle_ext = 0
567 max_sigma = -1.0e+10_dp
568 rattle_inter_loop: DO WHILE (abs(max_sigma) >= rattle_tol)
569 max_sigma = 0.0_dp
570 irattle_ext = irattle_ext + 1
571 ! Intramolecular Constraints
572 mol: DO ikind = 1, nkind
573 nmol_per_kind = local_molecules%n_el(ikind)
574 DO imol = 1, nmol_per_kind
575 i = local_molecules%list(ikind)%array(imol)
576 molecule => molecule_set(i)
577 molecule_kind => molecule%molecule_kind
578 CALL get_molecule_kind(molecule_kind, ncolv=ncolv, &
579 ng3x3=n3x3con, ng4x6=n4x6con, &
580 nconstraint=nconstraint)
581 IF (nconstraint == 0) cycle
582 int_max_sigma = -1.0e+10_dp
583 irattle_int = 0
584 rattle_roll_intramolecular: DO WHILE (abs(int_max_sigma) >= rattle_tol)
585 int_max_sigma = 0.0_dp
586 irattle_int = irattle_int + 1
587 ! 3x3
588 IF (n3x3con /= 0) THEN
589 CALL rattle_roll_3x3_int(molecule, particle_set, vel, r_rattle, dt, &
590 veps)
591 END IF
592 ! 4x6
593 IF (n4x6con /= 0) THEN
594 CALL rattle_roll_4x6_int(molecule, particle_set, vel, r_rattle, dt, &
595 veps)
596 END IF
597 ! Collective Variables
598 IF (ncolv%ntot /= 0) THEN
599 CALL rattle_roll_colv_int(molecule, particle_set, vel, r_rattle, dt, &
600 irattle_int, veps, cell, imass, int_max_sigma)
601 END IF
602 END DO rattle_roll_intramolecular
603 max_sigma = max(max_sigma, int_max_sigma)
604 CALL rattle_int_info(log_unit, i, irattle_int, max_sigma)
605 END DO
606 END DO mol
607 ! Intermolecular Constraints
608 IF (do_ext_constraint) THEN
609 CALL update_temporary_set(para_env, vel=vel)
610 ! 3x3
611 IF (gci%ng3x3 /= 0) THEN
612 CALL rattle_roll_3x3_ext(gci, particle_set, vel, r_rattle, dt, &
613 veps)
614 END IF
615 ! 4x6
616 IF (gci%ng4x6 /= 0) THEN
617 CALL rattle_roll_4x6_ext(gci, particle_set, vel, r_rattle, dt, &
618 veps)
619 END IF
620 ! Collective Variables
621 IF (gci%ncolv%ntot /= 0) THEN
622 CALL rattle_roll_colv_ext(gci, particle_set, vel, r_rattle, dt, &
623 irattle_ext, veps, cell, imass, max_sigma)
624 END IF
625 CALL restore_temporary_set(particle_set, local_particles, vel=vel)
626 END IF
627 CALL rattle_ext_info(log_unit, irattle_ext, max_sigma)
628 END DO rattle_inter_loop
629 CALL dump_lagrange_mult(dump_lm, lagrange_mult, local_molecules, molecule_set, gci, &
630 molecule_kind_set, para_env, "R")
631 CALL check_tol(roll_tol, iroll, 'RATTLE', veps=veps)
632 CALL timestop(handle)
633 END SUBROUTINE rattle_roll_control
634
635! **************************************************************************************************
636!> \brief ...
637!> \param dump_lm ...
638!> \param log_unit ...
639!> \param local_molecules ...
640!> \param molecule_set ...
641!> \param gci ...
642!> \param molecule_kind_set ...
643!> \param group ...
644!> \param id_type ...
645!> \par History
646!> Teodoro Laino [tlaino] 2007 - Dumps lagrange multipliers
647! **************************************************************************************************
648 SUBROUTINE dump_lagrange_mult(dump_lm, log_unit, local_molecules, molecule_set, gci, &
649 molecule_kind_set, group, id_type)
650 LOGICAL, INTENT(IN) :: dump_lm
651 INTEGER, INTENT(IN) :: log_unit
652 TYPE(distribution_1d_type), POINTER :: local_molecules
653 TYPE(molecule_type), POINTER :: molecule_set(:)
654 TYPE(global_constraint_type), POINTER :: gci
655 TYPE(molecule_kind_type), POINTER :: molecule_kind_set(:)
656
657 CLASS(mp_comm_type), INTENT(IN) :: group
658 CHARACTER(LEN=1), INTENT(IN) :: id_type
659
660 CHARACTER(LEN=*), PARAMETER :: routinen = 'dump_lagrange_mult'
661
662 CHARACTER(LEN=default_string_length) :: label
663 INTEGER :: handle, i, ikind, imol, j, my_index, &
664 n3x3con, n4x6con, nconstraint, nkind
665 LOGICAL :: do_ext_constraint, do_int_constraint
666 REAL(kind=dp), DIMENSION(:), POINTER :: lagr
667 TYPE(colvar_counters) :: ncolv
668 TYPE(molecule_kind_type), POINTER :: molecule_kind
669 TYPE(molecule_type), POINTER :: molecule
670
671 CALL timeset(routinen, handle)
672 ! Total number of intramolecular constraints (distributed)
673 CALL get_molecule_kind_set(molecule_kind_set=molecule_kind_set, &
674 nconstraint=nconstraint)
675 do_int_constraint = (nconstraint > 0)
676 do_ext_constraint = (gci%ntot > 0)
677 IF (dump_lm .AND. (do_int_constraint .OR. do_ext_constraint)) THEN
678 nkind = SIZE(molecule_kind_set)
679 ALLOCATE (lagr(nconstraint))
680 lagr = 0.0_dp
681 ! Dump lagrange multipliers for Intramolecular Constraints
682 my_index = 0
683 IF (do_int_constraint) THEN
684 mol: DO ikind = 1, nkind
685 molecule_kind => molecule_kind_set(ikind)
686 CALL get_molecule_kind(molecule_kind, &
687 ncolv=ncolv, &
688 ng3x3=n3x3con, &
689 ng4x6=n4x6con)
690 DO imol = 1, molecule_kind%nmolecule
691 i = molecule_kind%molecule_list(imol)
692 IF (any(local_molecules%list(ikind)%array == i)) THEN
693 molecule => molecule_set(i)
694 ! Collective Variables
695 DO j = 1, ncolv%ntot
696 lagr(my_index + 1) = molecule%lci%lcolv(j)%lambda
697 my_index = my_index + 1
698 END DO
699 ! 3x3
700 DO j = 1, n3x3con
701 lagr(my_index + 1:my_index + 3) = molecule%lci%lg3x3(j)%lambda(:)
702 my_index = my_index + 3
703 END DO
704 ! 4x6
705 DO j = 1, n4x6con
706 lagr(my_index + 1:my_index + 6) = molecule%lci%lg4x6(j)%lambda(:)
707 my_index = my_index + 6
708 END DO
709 ELSE
710 my_index = my_index + ncolv%ntot + 3*n3x3con + 6*n4x6con
711 END IF
712 END DO
713 END DO mol
714 CALL group%sum(lagr)
715 END IF
716 ! Intermolecular constraints
717 IF (do_ext_constraint) THEN
718 CALL reallocate(lagr, 1, SIZE(lagr) + gci%ntot)
719 ! Collective Variables
720 DO j = 1, gci%ncolv%ntot
721 lagr(my_index + 1) = gci%lcolv(j)%lambda
722 my_index = my_index + 1
723 END DO
724 ! 3x3
725 DO j = 1, gci%ng3x3
726 lagr(my_index + 1:my_index + 3) = gci%lg3x3(j)%lambda(:)
727 my_index = my_index + 3
728 END DO
729 ! 4x6
730 DO j = 1, gci%ng4x6
731 lagr(my_index + 1:my_index + 6) = gci%lg4x6(j)%lambda(:)
732 my_index = my_index + 6
733 END DO
734 END IF
735 IF (log_unit > 0) THEN
736 IF (id_type == "S") THEN
737 label = "Shake Lagrangian Multipliers:"
738 ELSE IF (id_type == "R") THEN
739 label = "Rattle Lagrangian Multipliers:"
740 ELSE
741 cpabort("Only S for Shake or R for Rattle are supported for Lagrangian Multipliers")
742 END IF
743 WRITE (log_unit, fmt='(A,T40,4F15.9)') trim(label), lagr(1:min(4, SIZE(lagr)))
744 DO j = 5, SIZE(lagr), 4
745 WRITE (log_unit, fmt='(T40,4F15.9)') lagr(j:min(j + 3, SIZE(lagr)))
746 END DO
747 END IF
748 DEALLOCATE (lagr)
749 END IF
750 CALL timestop(handle)
751
752 END SUBROUTINE dump_lagrange_mult
753
754! **************************************************************************************************
755!> \brief Dumps convergence info about shake - intramolecular constraint loop
756!> \param log_unit ...
757!> \param i ...
758!> \param ishake_int ...
759!> \param max_sigma ...
760!> \par History
761!> Teodoro Laino [tlaino] 2007 - University of Zurich
762! **************************************************************************************************
763 SUBROUTINE shake_int_info(log_unit, i, ishake_int, max_sigma)
764 INTEGER, INTENT(IN) :: log_unit, i, ishake_int
765 REAL(kind=dp), INTENT(IN) :: max_sigma
766
767 IF (log_unit > 0) THEN
768 ! Dump info if requested
769 WRITE (log_unit, '("SHAKE_INFO|",2X,2(A,I6),A,F15.9)') &
770 "Molecule Nr.:", i, " Nr. Iterations:", ishake_int, " Max. Err.:", max_sigma
771 END IF
772 ! Notify a not converged SHAKE
773 IF (ishake_int > max_shake_iter) THEN
774 CALL cp_warn(__location__, &
775 "Shake NOT converged in "//cp_to_string(max_shake_iter)//" iterations in the "// &
776 "intramolecular constraint loop for Molecule nr. "//cp_to_string(i)// &
777 ". CP2K continues but results could be meaningless. ")
778 END IF
779 END SUBROUTINE shake_int_info
780
781! **************************************************************************************************
782!> \brief Dumps convergence info about shake - intermolecular constraint loop
783!> \param log_unit ...
784!> \param ishake_ext ...
785!> \param max_sigma ...
786!> \par History
787!> Teodoro Laino [tlaino] 2007 - University of Zurich
788! **************************************************************************************************
789 SUBROUTINE shake_ext_info(log_unit, ishake_ext, max_sigma)
790 INTEGER, INTENT(IN) :: log_unit, ishake_ext
791 REAL(kind=dp), INTENT(IN) :: max_sigma
792
793 IF (log_unit > 0) THEN
794 ! Dump info if requested
795 WRITE (log_unit, '("SHAKE_INFO|",2X,A,I6,A,F15.9)') &
796 "External Shake Nr. Iterations:", ishake_ext, &
797 " Max. Err.:", max_sigma
798 END IF
799 ! Notify a not converged SHAKE
800 IF (ishake_ext > max_shake_iter) THEN
801 CALL cp_warn(__location__, &
802 "Shake NOT converged in "//cp_to_string(max_shake_iter)//" iterations in the "// &
803 "intermolecular constraint. CP2K continues but results could be meaningless.")
804 END IF
805 END SUBROUTINE shake_ext_info
806
807! **************************************************************************************************
808!> \brief Dumps convergence info about rattle - intramolecular constraint loop
809!> \param log_unit ...
810!> \param i ...
811!> \param irattle_int ...
812!> \param max_sigma ...
813!> \par History
814!> Teodoro Laino [tlaino] 2007 - University of Zurich
815! **************************************************************************************************
816 SUBROUTINE rattle_int_info(log_unit, i, irattle_int, max_sigma)
817 INTEGER, INTENT(IN) :: log_unit, i, irattle_int
818 REAL(kind=dp), INTENT(IN) :: max_sigma
819
820 IF (log_unit > 0) THEN
821 ! Dump info if requested
822 WRITE (log_unit, '("RATTLE_INFO|",1X,2(A,I6),A,F15.9)') &
823 "Molecule Nr.:", i, " Nr. Iterations:", irattle_int, " Max. Err.:", max_sigma
824 END IF
825 ! Notify a not converged RATTLE
826 IF (irattle_int > max_shake_iter) THEN
827 CALL cp_warn(__location__, &
828 "Rattle NOT converged in "//cp_to_string(max_shake_iter)//" iterations in the "// &
829 "intramolecular constraint loop for Molecule nr. "//cp_to_string(i)// &
830 ". CP2K continues but results could be meaningless.")
831 END IF
832 END SUBROUTINE rattle_int_info
833
834! **************************************************************************************************
835!> \brief Dumps convergence info about rattle - intermolecular constraint loop
836!> \param log_unit ...
837!> \param irattle_ext ...
838!> \param max_sigma ...
839!> \par History
840!> Teodoro Laino [tlaino] 2007 - University of Zurich
841! **************************************************************************************************
842 SUBROUTINE rattle_ext_info(log_unit, irattle_ext, max_sigma)
843 INTEGER, INTENT(IN) :: log_unit, irattle_ext
844 REAL(kind=dp), INTENT(IN) :: max_sigma
845
846 IF (log_unit > 0) THEN
847 ! Dump info if requested
848 WRITE (log_unit, '("RATTLE_INFO|",1X,A,I6,A,F15.9)') &
849 "External Rattle Nr. Iterations:", irattle_ext, &
850 " Max. Err.:", max_sigma
851 END IF
852 ! Notify a not converged RATTLE
853 IF (irattle_ext > max_shake_iter) THEN
854 CALL cp_warn(__location__, &
855 "Rattle NOT converged in "//cp_to_string(max_shake_iter)//" iterations in the "// &
856 "intermolecular constraint. CP2K continues but results could be meaningless.")
857 END IF
858 END SUBROUTINE rattle_ext_info
859
860! **************************************************************************************************
861!> \brief Updates the TARGET of the COLLECTIVE constraints if the growth speed
862!> is different from zero.
863!> \param gci ...
864!> \param local_molecules ...
865!> \param molecule_set ...
866!> \param molecule_kind_set ...
867!> \param dt ...
868!> \param root_section ...
869!> \date 02.2008
870!> \author Teodoro Laino [tlaino] - University of Zurich
871! **************************************************************************************************
872 SUBROUTINE shake_update_targets(gci, local_molecules, molecule_set, &
873 molecule_kind_set, dt, root_section)
874
875 TYPE(global_constraint_type), POINTER :: gci
876 TYPE(distribution_1d_type), POINTER :: local_molecules
877 TYPE(molecule_type), POINTER :: molecule_set(:)
878 TYPE(molecule_kind_type), POINTER :: molecule_kind_set(:)
879 REAL(kind=dp), INTENT(in) :: dt
880 TYPE(section_vals_type), POINTER :: root_section
881
882 CHARACTER(LEN=*), PARAMETER :: routinen = 'shake_update_targets'
883
884 INTEGER :: handle, i, ikind, imol, nkind, &
885 nmol_per_kind
886 LOGICAL :: do_ext_constraint
887 TYPE(colvar_counters) :: ncolv
888 TYPE(molecule_kind_type), POINTER :: molecule_kind
889 TYPE(molecule_type), POINTER :: molecule
890 TYPE(section_vals_type), POINTER :: motion_section
891
892 CALL timeset(routinen, handle)
893 motion_section => section_vals_get_subs_vals(root_section, "MOTION")
894 nkind = SIZE(molecule_kind_set)
895 do_ext_constraint = (gci%ntot /= 0)
896 ! Intramolecular Constraints
897 mol: DO ikind = 1, nkind
898 nmol_per_kind = local_molecules%n_el(ikind)
899 DO imol = 1, nmol_per_kind
900 i = local_molecules%list(ikind)%array(imol)
901 molecule => molecule_set(i)
902 molecule_kind => molecule%molecule_kind
903 CALL get_molecule_kind(molecule_kind, ncolv=ncolv)
904
905 ! Updating TARGETS for Collective Variables only
906 IF (ncolv%ntot /= 0) CALL shake_update_colv_int(molecule, dt, motion_section)
907 END DO
908 END DO mol
909 ! Intermolecular constraints
910 IF (do_ext_constraint) THEN
911 ! Collective Variables
912 IF (gci%ncolv%ntot /= 0) CALL shake_update_colv_ext(gci, dt, motion_section)
913 END IF
914 CALL timestop(handle)
915 END SUBROUTINE shake_update_targets
916
917END MODULE constraint
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
memory_utilities::reallocate
Definition memory_utilities.F:27
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind
subroutine, public get_atomic_kind(atomic_kind, fist_potential, element_symbol, name, mass, kind_number, natom, atom_list, rcov, rvdw, z, qeff, apol, cpol, mm_radius, shell, shell_active, damping)
Get attributes of an atomic kind.
Definition atomic_kind_types.F:138
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
colvar_types
Initialize the collective variables types.
Definition colvar_types.F:15
constraint_3x3
Definition constraint_3x3.F:12
constraint_3x3::shake_3x3_ext
subroutine, public shake_3x3_ext(gci, particle_set, pos, vel, dt, ishake, max_sigma)
...
Definition constraint_3x3.F:211
constraint_3x3::rattle_roll_3x3_ext
subroutine, public rattle_roll_3x3_ext(gci, particle_set, vel, r_rattle, dt, veps)
...
Definition constraint_3x3.F:288
constraint_3x3::shake_roll_3x3_int
subroutine, public shake_roll_3x3_int(molecule, particle_set, pos, vel, r_shake, v_shake, dt, ishake, max_sigma)
...
Definition constraint_3x3.F:101
constraint_3x3::rattle_3x3_int
subroutine, public rattle_3x3_int(molecule, particle_set, vel, dt)
...
Definition constraint_3x3.F:174
constraint_3x3::shake_3x3_int
subroutine, public shake_3x3_int(molecule, particle_set, pos, vel, dt, ishake, max_sigma)
...
Definition constraint_3x3.F:60
constraint_3x3::rattle_3x3_ext
subroutine, public rattle_3x3_ext(gci, particle_set, vel, dt)
...
Definition constraint_3x3.F:321
constraint_3x3::shake_roll_3x3_ext
subroutine, public shake_roll_3x3_ext(gci, particle_set, pos, vel, r_shake, v_shake, dt, ishake, max_sigma)
...
Definition constraint_3x3.F:251
constraint_3x3::rattle_roll_3x3_int
subroutine, public rattle_roll_3x3_int(molecule, particle_set, vel, r_rattle, dt, veps)
...
Definition constraint_3x3.F:139
constraint_4x6
Definition constraint_4x6.F:12
constraint_4x6::rattle_roll_4x6_int
subroutine, public rattle_roll_4x6_int(molecule, particle_set, vel, r_rattle, dt, veps)
Intramolecular rattle_4x6_roll.
Definition constraint_4x6.F:168
constraint_4x6::rattle_4x6_int
subroutine, public rattle_4x6_int(molecule, particle_set, vel, dt)
Intramolecular rattle_4x6.
Definition constraint_4x6.F:134
constraint_4x6::shake_roll_4x6_ext
subroutine, public shake_roll_4x6_ext(gci, particle_set, pos, vel, r_shake, dt, ishake, max_sigma)
Intramolecular shake_4x6_roll.
Definition constraint_4x6.F:245
constraint_4x6::rattle_4x6_ext
subroutine, public rattle_4x6_ext(gci, particle_set, vel, dt)
Intramolecular rattle_4x6.
Definition constraint_4x6.F:280
constraint_4x6::shake_4x6_ext
subroutine, public shake_4x6_ext(gci, particle_set, pos, vel, dt, ishake, max_sigma)
Intramolecular shake_4x6.
Definition constraint_4x6.F:206
constraint_4x6::shake_roll_4x6_int
subroutine, public shake_roll_4x6_int(molecule, particle_set, pos, vel, r_shake, dt, ishake, max_sigma)
Intramolecular shake_4x6_roll.
Definition constraint_4x6.F:99
constraint_4x6::rattle_roll_4x6_ext
subroutine, public rattle_roll_4x6_ext(gci, particle_set, vel, r_rattle, dt, veps)
Intramolecular rattle_4x6_roll.
Definition constraint_4x6.F:314
constraint_4x6::shake_4x6_int
subroutine, public shake_4x6_int(molecule, particle_set, pos, vel, dt, ishake, max_sigma)
Intramolecular shake_4x6.
Definition constraint_4x6.F:60
constraint_clv
Module that handles the COLLECTIVE constraints.
Definition constraint_clv.F:14
constraint_clv::shake_colv_int
subroutine, public shake_colv_int(molecule, particle_set, pos, vel, dt, ishake, cell, imass, max_sigma)
Intramolecular subroutine shake_colv algorithm for collective variables constraints updates the multi...
Definition constraint_clv.F:73
constraint_clv::shake_roll_colv_int
subroutine, public shake_roll_colv_int(molecule, particle_set, pos, vel, r_shake, v_shake, dt, ishake, cell, imass, max_sigma)
Intramolecular subroutine shake algorithm (box allowed to change) for collective variables constraint...
Definition constraint_clv.F:186
constraint_clv::shake_update_colv_ext
subroutine, public shake_update_colv_ext(gci, dt, motion_section)
Intermolecular subroutine for updating the TARGET value for collective constraints.
Definition constraint_clv.F:311
constraint_clv::rattle_roll_colv_ext
subroutine, public rattle_roll_colv_ext(gci, particle_set, vel, r_rattle, dt, irattle, veps, cell, imass, max_sigma)
Intermolecular subroutine rattle algorithm (box allowed to change) for collective variables constrain...
Definition constraint_clv.F:431
constraint_clv::shake_colv_ext
subroutine, public shake_colv_ext(gci, particle_set, pos, vel, dt, ishake, cell, imass, max_sigma)
Intermolecular subroutine shake_colv algorithm for collective variables constraints updates the multi...
Definition constraint_clv.F:279
constraint_clv::rattle_roll_colv_int
subroutine, public rattle_roll_colv_int(molecule, particle_set, vel, r_rattle, dt, irattle, veps, cell, imass, max_sigma)
Intramolecular subroutine rattle algorithm (box allowed to change) for collective variables constrain...
Definition constraint_clv.F:233
constraint_clv::rattle_colv_int
subroutine, public rattle_colv_int(molecule, particle_set, vel, dt, irattle, cell, imass, max_sigma)
Intramolecular subroutine rattle algorithm for collective variables constraints updates the multiplie...
Definition constraint_clv.F:140
constraint_clv::rattle_colv_ext
subroutine, public rattle_colv_ext(gci, particle_set, vel, dt, irattle, cell, imass, max_sigma)
Intermolecular subroutine rattle algorithm for collective variables constraints updates the multiplie...
Definition constraint_clv.F:342
constraint_clv::shake_update_colv_int
subroutine, public shake_update_colv_int(molecule, dt, motion_section)
Intramolecular subroutine for updating the TARGET value of collective constraints.
Definition constraint_clv.F:107
constraint_clv::shake_roll_colv_ext
subroutine, public shake_roll_colv_ext(gci, particle_set, pos, vel, r_shake, v_shake, dt, ishake, cell, imass, max_sigma)
Intermolecular subroutine shake algorithm (box allowed to change) for collective variables constraint...
Definition constraint_clv.F:386
constraint_util
Contains routines useful for the application of constraints during MD.
Definition constraint_util.F:13
constraint_util::get_roll_matrix
subroutine, public get_roll_matrix(char, r_shake, v_shake, vector_r, vector_v, u)
...
Definition constraint_util.F:528
constraint_util::restore_temporary_set
subroutine, public restore_temporary_set(particle_set, local_particles, pos, vel)
...
Definition constraint_util.F:593
constraint_util::update_temporary_set
subroutine, public update_temporary_set(group, pos, vel)
...
Definition constraint_util.F:637
constraint_util::check_tol
subroutine, public check_tol(roll_tol, iroll, char, matrix, veps)
...
Definition constraint_util.F:475
constraint_vsite
Routines to handle the virtual site constraint/restraint.
Definition constraint_vsite.F:14
constraint_vsite::shake_vsite_ext
subroutine, public shake_vsite_ext(gci, pos)
Intramolecular virtual site.
Definition constraint_vsite.F:142
constraint_vsite::shake_vsite_int
subroutine, public shake_vsite_int(molecule, pos)
Intramolecular virtual site.
Definition constraint_vsite.F:119
constraint::rattle_control
subroutine, public rattle_control(gci, local_molecules, molecule_set, molecule_kind_set, particle_set, vel, dt, rattle_tol, log_unit, lagrange_mult, dump_lm, cell, group, local_particles)
...
Definition constraint.F:237
constraint::rattle_roll_control
subroutine, public rattle_roll_control(gci, local_molecules, molecule_set, molecule_kind_set, particle_set, vel, dt, simpar, vector, veps, roll_tol, iroll, para_env, u, cell, local_particles)
...
Definition constraint.F:514
constraint::shake_control
subroutine, public shake_control(gci, local_molecules, molecule_set, molecule_kind_set, particle_set, pos, vel, dt, shake_tol, log_unit, lagrange_mult, dump_lm, cell, group, local_particles)
...
Definition constraint.F:101
constraint::shake_roll_control
subroutine, public shake_roll_control(gci, local_molecules, molecule_set, molecule_kind_set, particle_set, pos, vel, dt, simpar, roll_tol, iroll, vector_r, vector_v, group, u, cell, local_particles)
...
Definition constraint.F:362
constraint::shake_update_targets
subroutine, public shake_update_targets(gci, local_molecules, molecule_set, molecule_kind_set, dt, root_section)
Updates the TARGET of the COLLECTIVE constraints if the growth speed is different from zero.
Definition constraint.F:874
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
distribution_1d_types
stores a lists of integer that are local to a processor. The idea is that these integers represent ob...
Definition distribution_1d_types.F:24
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:18
input_constants::npt_i_ensemble
integer, parameter, public npt_i_ensemble
Definition input_constants.F:102
input_constants::npt_ia_ensemble
integer, parameter, public npt_ia_ensemble
Definition input_constants.F:102
input_constants::npt_f_ensemble
integer, parameter, public npt_f_ensemble
Definition input_constants.F:102
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_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:735
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
memory_utilities
Utility routines for the memory handling.
Definition memory_utilities.F:14
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
molecule_kind_types
Define the molecule kind structure types and the corresponding functionality.
Definition molecule_kind_types.F:16
molecule_kind_types::get_molecule_kind
subroutine, public get_molecule_kind(molecule_kind, atom_list, bond_list, bend_list, ub_list, impr_list, opbend_list, colv_list, fixd_list, g3x3_list, g4x6_list, vsite_list, torsion_list, shell_list, name, mass, charge, kind_number, natom, nbend, nbond, nub, nimpr, nopbend, nconstraint, nconstraint_fixd, nfixd, ncolv, ng3x3, ng4x6, nvsite, nfixd_restraint, ng3x3_restraint, ng4x6_restraint, nvsite_restraint, nrestraints, nmolecule, nsgf, nshell, ntorsion, molecule_list, nelectron, nelectron_alpha, nelectron_beta, bond_kind_set, bend_kind_set, ub_kind_set, impr_kind_set, opbend_kind_set, torsion_kind_set, molname_generated)
Get informations about a molecule kind.
Definition molecule_kind_types.F:513
molecule_kind_types::get_molecule_kind_set
subroutine, public get_molecule_kind_set(molecule_kind_set, maxatom, natom, nbond, nbend, nub, ntorsion, nimpr, nopbend, nconstraint, nconstraint_fixd, nmolecule, nrestraints)
Get informations about a molecule kind set.
Definition molecule_kind_types.F:661
molecule_types
Define the data structure for the molecule information.
Definition molecule_types.F:16
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
simpar_types
Type for storing MD parameters.
Definition simpar_types.F:14
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:60
colvar_types::colvar_counters
Definition colvar_types.F:388
distribution_1d_types::distribution_1d_type
structure to store local (to a processor) ordered lists of integers.
Definition distribution_1d_types.F:62
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
message_passing::mp_comm_type
Definition message_passing.F:158
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:746
molecule_kind_types::molecule_kind_type
Definition molecule_kind_types.F:151
molecule_types::global_constraint_type
Definition molecule_types.F:134
molecule_types::molecule_type
Definition molecule_types.F:159
particle_types::particle_type
Definition particle_types.F:35
simpar_types::simpar_type
Simulation parameter type for molecular dynamics.
Definition simpar_types.F:30