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constraint.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2024 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) &
161 CALL shake_3x3_int(molecule, particle_set, pos, vel, dt, ishake_int, &
162 int_max_sigma)
163 ! 4x6
164 IF (n4x6con /= 0) &
165 CALL shake_4x6_int(molecule, particle_set, pos, vel, dt, ishake_int, &
166 int_max_sigma)
167 ! Collective Variables
168 IF (ncolv%ntot /= 0) &
169 CALL shake_colv_int(molecule, particle_set, pos, vel, dt, ishake_int, &
170 cell, imass, int_max_sigma)
171 END DO shake_intra_loop
172 max_sigma = max(max_sigma, int_max_sigma)
173 CALL shake_int_info(log_unit, i, ishake_int, max_sigma)
174 ! Virtual Site
175 IF (nvsitecon /= 0) &
176 CALL shake_vsite_int(molecule, pos)
177 END DO
178 END DO mol
179 ! Intermolecular constraints
180 IF (do_ext_constraint) THEN
181 CALL update_temporary_set(group, pos=pos, vel=vel)
182 ! 3x3
183 IF (gci%ng3x3 /= 0) &
184 CALL shake_3x3_ext(gci, particle_set, pos, vel, dt, ishake_ext, &
185 max_sigma)
186 ! 4x6
187 IF (gci%ng4x6 /= 0) &
188 CALL shake_4x6_ext(gci, particle_set, pos, vel, dt, ishake_ext, &
189 max_sigma)
190 ! Collective Variables
191 IF (gci%ncolv%ntot /= 0) &
192 CALL shake_colv_ext(gci, particle_set, pos, vel, dt, ishake_ext, &
193 cell, imass, max_sigma)
194 ! Virtual Site
195 IF (gci%nvsite /= 0) &
196 CALL shake_vsite_ext(gci, pos)
197 CALL restore_temporary_set(particle_set, local_particles, pos=pos, vel=vel)
198 END IF
199 CALL shake_ext_info(log_unit, ishake_ext, max_sigma)
200 END DO shake_inter_loop
201 CALL dump_lagrange_mult(dump_lm, lagrange_mult, local_molecules, molecule_set, gci, &
202 molecule_kind_set, group, "S")
203
204 CALL timestop(handle)
205 END SUBROUTINE shake_control
206
207! **************************************************************************************************
208!> \brief ...
209!> \param gci ...
210!> \param local_molecules ...
211!> \param molecule_set ...
212!> \param molecule_kind_set ...
213!> \param particle_set ...
214!> \param vel ...
215!> \param dt ...
216!> \param rattle_tol ...
217!> \param log_unit ...
218!> \param lagrange_mult ...
219!> \param dump_lm ...
220!> \param cell ...
221!> \param group ...
222!> \param local_particles ...
223!> \par History
224!> Teodoro Laino [tlaino] 2007 - Extension to Intermolecular constraints
225! **************************************************************************************************
226 SUBROUTINE rattle_control(gci, local_molecules, molecule_set, molecule_kind_set, &
227 particle_set, vel, dt, rattle_tol, log_unit, lagrange_mult, dump_lm, cell, group, &
228 local_particles)
229
230 TYPE(global_constraint_type), POINTER :: gci
231 TYPE(distribution_1d_type), POINTER :: local_molecules
232 TYPE(molecule_type), POINTER :: molecule_set(:)
233 TYPE(molecule_kind_type), POINTER :: molecule_kind_set(:)
234 TYPE(particle_type), POINTER :: particle_set(:)
235 REAL(kind=dp), INTENT(INOUT) :: vel(:, :)
236 REAL(kind=dp), INTENT(in) :: dt, rattle_tol
237 INTEGER, INTENT(in) :: log_unit, lagrange_mult
238 LOGICAL, INTENT(IN) :: dump_lm
239 TYPE(cell_type), POINTER :: cell
240
241 CLASS(mp_comm_type), INTENT(in) :: group
242 TYPE(distribution_1d_type), POINTER :: local_particles
243
244 CHARACTER(LEN=*), PARAMETER :: routinen = 'rattle_control'
245
246 INTEGER :: handle, i, ikind, imol, irattle_ext, &
247 irattle_int, k, n3x3con, n4x6con, &
248 nconstraint, nkind, nmol_per_kind
249 LOGICAL :: do_ext_constraint
250 REAL(kind=dp) :: int_max_sigma, mass, max_sigma
251 REAL(kind=dp), DIMENSION(SIZE(vel, 2)) :: imass
252 TYPE(atomic_kind_type), POINTER :: atomic_kind
253 TYPE(colvar_counters) :: ncolv
254 TYPE(molecule_kind_type), POINTER :: molecule_kind
255 TYPE(molecule_type), POINTER :: molecule
256
257 CALL timeset(routinen, handle)
258 nkind = SIZE(molecule_kind_set)
259 DO k = 1, SIZE(vel, 2)
260 atomic_kind => particle_set(k)%atomic_kind
261 CALL get_atomic_kind(atomic_kind=atomic_kind, mass=mass)
262 imass(k) = 1.0_dp/max(mass, epsilon(0.0_dp))
263 END DO
264 do_ext_constraint = (gci%ntot /= 0)
265 irattle_ext = 0
266 max_sigma = -1.0e+10_dp
267 rattle_inter_loop: DO WHILE (abs(max_sigma) >= rattle_tol)
268 max_sigma = 0.0_dp
269 irattle_ext = irattle_ext + 1
270 ! Intramolecular Constraints
271 mol: DO ikind = 1, nkind
272 nmol_per_kind = local_molecules%n_el(ikind)
273 DO imol = 1, nmol_per_kind
274 i = local_molecules%list(ikind)%array(imol)
275 molecule => molecule_set(i)
276 molecule_kind => molecule%molecule_kind
277 CALL get_molecule_kind(molecule_kind, ncolv=ncolv, ng3x3=n3x3con, &
278 ng4x6=n4x6con, nconstraint=nconstraint)
279 IF (nconstraint == 0) cycle
280 irattle_int = 0
281 int_max_sigma = -1.0e+10_dp
282 rattle_intra_loop: DO WHILE (abs(int_max_sigma) >= rattle_tol)
283 int_max_sigma = 0.0_dp
284 irattle_int = irattle_int + 1
285 ! 3x3
286 IF (n3x3con /= 0) &
287 CALL rattle_3x3_int(molecule, particle_set, vel, dt)
288 ! 4x6
289 IF (n4x6con /= 0) &
290 CALL rattle_4x6_int(molecule, particle_set, vel, dt)
291 ! Collective Variables
292 IF (ncolv%ntot /= 0) &
293 CALL rattle_colv_int(molecule, particle_set, vel, dt, &
294 irattle_int, cell, imass, int_max_sigma)
295 END DO rattle_intra_loop
296 max_sigma = max(max_sigma, int_max_sigma)
297 CALL rattle_int_info(log_unit, i, irattle_int, max_sigma)
298 END DO
299 END DO mol
300 ! Intermolecular Constraints
301 IF (do_ext_constraint) THEN
302 CALL update_temporary_set(group, vel=vel)
303 ! 3x3
304 IF (gci%ng3x3 /= 0) &
305 CALL rattle_3x3_ext(gci, particle_set, vel, dt)
306 ! 4x6
307 IF (gci%ng4x6 /= 0) &
308 CALL rattle_4x6_ext(gci, particle_set, vel, dt)
309 ! Collective Variables
310 IF (gci%ncolv%ntot /= 0) &
311 CALL rattle_colv_ext(gci, particle_set, vel, dt, &
312 irattle_ext, cell, imass, max_sigma)
313 CALL restore_temporary_set(particle_set, local_particles, vel=vel)
314 END IF
315 CALL rattle_ext_info(log_unit, irattle_ext, max_sigma)
316 END DO rattle_inter_loop
317 CALL dump_lagrange_mult(dump_lm, lagrange_mult, local_molecules, molecule_set, gci, &
318 molecule_kind_set, group, "R")
319 CALL timestop(handle)
320
321 END SUBROUTINE rattle_control
322
323! **************************************************************************************************
324!> \brief ...
325!> \param gci ...
326!> \param local_molecules ...
327!> \param molecule_set ...
328!> \param molecule_kind_set ...
329!> \param particle_set ...
330!> \param pos ...
331!> \param vel ...
332!> \param dt ...
333!> \param simpar ...
334!> \param roll_tol ...
335!> \param iroll ...
336!> \param vector_r ...
337!> \param vector_v ...
338!> \param group ...
339!> \param u ...
340!> \param cell ...
341!> \param local_particles ...
342!> \par History
343!> Teodoro Laino [tlaino] 2007 - Extension to Intermolecular constraints
344! **************************************************************************************************
345 SUBROUTINE shake_roll_control(gci, local_molecules, molecule_set, &
346 molecule_kind_set, particle_set, pos, vel, dt, simpar, roll_tol, iroll, &
347 vector_r, vector_v, group, u, cell, local_particles)
348
349 TYPE(global_constraint_type), POINTER :: gci
350 TYPE(distribution_1d_type), POINTER :: local_molecules
351 TYPE(molecule_type), POINTER :: molecule_set(:)
352 TYPE(molecule_kind_type), POINTER :: molecule_kind_set(:)
353 TYPE(particle_type), POINTER :: particle_set(:)
354 REAL(kind=dp), INTENT(INOUT) :: pos(:, :), vel(:, :)
355 REAL(kind=dp), INTENT(IN) :: dt
356 TYPE(simpar_type), INTENT(IN) :: simpar
357 REAL(kind=dp), INTENT(OUT) :: roll_tol
358 INTEGER, INTENT(INOUT) :: iroll
359 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: vector_r, vector_v
360
361 CLASS(mp_comm_type), INTENT(IN) :: group
362 REAL(kind=dp), DIMENSION(:, :), INTENT(IN), &
363 OPTIONAL :: u
364 TYPE(cell_type), POINTER :: cell
365 TYPE(distribution_1d_type), POINTER :: local_particles
366
367 CHARACTER(LEN=*), PARAMETER :: routinen = 'shake_roll_control'
368
369 INTEGER :: handle, i, ikind, imol, ishake_ext, ishake_int, k, lagrange_mult, log_unit, &
370 n3x3con, n4x6con, nconstraint, nkind, nmol_per_kind, nvsitecon
371 LOGICAL :: do_ext_constraint, dump_lm
372 REAL(kind=dp) :: int_max_sigma, mass, max_sigma, shake_tol
373 REAL(kind=dp), DIMENSION(3, 3) :: r_shake, v_shake
374 REAL(kind=dp), DIMENSION(SIZE(pos, 2)) :: imass
375 TYPE(atomic_kind_type), POINTER :: atomic_kind
376 TYPE(colvar_counters) :: ncolv
377 TYPE(molecule_kind_type), POINTER :: molecule_kind
378 TYPE(molecule_type), POINTER :: molecule
379
380 CALL timeset(routinen, handle)
381 nkind = SIZE(molecule_kind_set)
382 shake_tol = simpar%shake_tol
383 log_unit = simpar%info_constraint
384 lagrange_mult = simpar%lagrange_multipliers
385 dump_lm = simpar%dump_lm
386 ! setting up for roll
387 IF (simpar%ensemble == npt_i_ensemble .OR. simpar%ensemble == npt_ia_ensemble) THEN
388 CALL get_roll_matrix('SHAKE', r_shake, v_shake, vector_r, vector_v)
389 ELSE IF (simpar%ensemble == npt_f_ensemble) THEN
390 CALL get_roll_matrix('SHAKE', r_shake, v_shake, vector_r, vector_v, u)
391 END IF
392 DO k = 1, SIZE(pos, 2)
393 atomic_kind => particle_set(k)%atomic_kind
394 CALL get_atomic_kind(atomic_kind=atomic_kind, mass=mass)
395 imass(k) = 1.0_dp/max(mass, epsilon(0.0_dp))
396 END DO
397 do_ext_constraint = (gci%ntot /= 0)
398 ishake_ext = 0
399 max_sigma = -1.0e+10_dp
400 shake_inter_loop: DO WHILE (abs(max_sigma) >= shake_tol)
401 max_sigma = 0.0_dp
402 ishake_ext = ishake_ext + 1
403 ! Intramolecular Constraints
404 mol: DO ikind = 1, nkind
405 nmol_per_kind = local_molecules%n_el(ikind)
406 DO imol = 1, nmol_per_kind
407 i = local_molecules%list(ikind)%array(imol)
408 molecule => molecule_set(i)
409 molecule_kind => molecule%molecule_kind
410 CALL get_molecule_kind(molecule_kind, ncolv=ncolv, &
411 ng3x3=n3x3con, ng4x6=n4x6con, &
412 nconstraint=nconstraint, nvsite=nvsitecon)
413 IF (nconstraint == 0) cycle
414 ishake_int = 0
415 int_max_sigma = -1.0e+10_dp
416 shake_roll_intra_loop: DO WHILE (abs(int_max_sigma) >= shake_tol)
417 int_max_sigma = 0.0_dp
418 ishake_int = ishake_int + 1
419 ! 3x3
420 IF (n3x3con /= 0) &
421 CALL shake_roll_3x3_int(molecule, particle_set, pos, vel, r_shake, &
422 v_shake, dt, ishake_int, int_max_sigma)
423 ! 4x6
424 IF (n4x6con /= 0) &
425 CALL shake_roll_4x6_int(molecule, particle_set, pos, vel, r_shake, &
426 dt, ishake_int, int_max_sigma)
427 ! Collective Variables
428 IF (ncolv%ntot /= 0) &
429 CALL shake_roll_colv_int(molecule, particle_set, pos, vel, r_shake, &
430 v_shake, dt, ishake_int, cell, imass, int_max_sigma)
431 END DO shake_roll_intra_loop
432 max_sigma = max(max_sigma, int_max_sigma)
433 CALL shake_int_info(log_unit, i, ishake_int, max_sigma)
434 ! Virtual Site
435 IF (nvsitecon /= 0) THEN
436 cpabort("Virtual Site Constraint/Restraint not implemented for SHAKE_ROLL!")
437 END IF
438 END DO
439 END DO mol
440 ! Intermolecular constraints
441 IF (do_ext_constraint) THEN
442 CALL update_temporary_set(group, pos=pos, vel=vel)
443 ! 3x3
444 IF (gci%ng3x3 /= 0) &
445 CALL shake_roll_3x3_ext(gci, particle_set, pos, vel, r_shake, &
446 v_shake, dt, ishake_ext, max_sigma)
447 ! 4x6
448 IF (gci%ng4x6 /= 0) &
449 CALL shake_roll_4x6_ext(gci, particle_set, pos, vel, r_shake, &
450 dt, ishake_ext, max_sigma)
451 ! Collective Variables
452 IF (gci%ncolv%ntot /= 0) &
453 CALL shake_roll_colv_ext(gci, particle_set, pos, vel, r_shake, &
454 v_shake, dt, ishake_ext, cell, imass, max_sigma)
455 ! Virtual Site
456 IF (gci%nvsite /= 0) &
457 cpabort("Virtual Site Constraint/Restraint not implemented for SHAKE_ROLL!")
458 CALL restore_temporary_set(particle_set, local_particles, pos=pos, vel=vel)
459 END IF
460 CALL shake_ext_info(log_unit, ishake_ext, max_sigma)
461 END DO shake_inter_loop
462 CALL dump_lagrange_mult(dump_lm, lagrange_mult, local_molecules, molecule_set, gci, &
463 molecule_kind_set, group, "S")
464 CALL check_tol(roll_tol, iroll, 'SHAKE', r_shake)
465 CALL timestop(handle)
466
467 END SUBROUTINE shake_roll_control
468
469! **************************************************************************************************
470!> \brief ...
471!> \param gci ...
472!> \param local_molecules ...
473!> \param molecule_set ...
474!> \param molecule_kind_set ...
475!> \param particle_set ...
476!> \param vel ...
477!> \param dt ...
478!> \param simpar ...
479!> \param vector ...
480!> \param veps ...
481!> \param roll_tol ...
482!> \param iroll ...
483!> \param para_env ...
484!> \param u ...
485!> \param cell ...
486!> \param local_particles ...
487!> \par History
488!> Teodoro Laino [tlaino] 2007 - Extension to Intermolecular constraints
489! **************************************************************************************************
490 SUBROUTINE rattle_roll_control(gci, local_molecules, molecule_set, &
491 molecule_kind_set, particle_set, vel, dt, simpar, vector, &
492 veps, roll_tol, iroll, para_env, u, cell, local_particles)
493
494 TYPE(global_constraint_type), POINTER :: gci
495 TYPE(distribution_1d_type), POINTER :: local_molecules
496 TYPE(molecule_type), POINTER :: molecule_set(:)
497 TYPE(molecule_kind_type), POINTER :: molecule_kind_set(:)
498 TYPE(particle_type), POINTER :: particle_set(:)
499 REAL(kind=dp), INTENT(INOUT) :: vel(:, :)
500 REAL(kind=dp), INTENT(IN) :: dt
501 TYPE(simpar_type), INTENT(IN) :: simpar
502 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: vector
503 REAL(kind=dp), DIMENSION(:, :), INTENT(INOUT) :: veps
504 REAL(kind=dp), INTENT(OUT) :: roll_tol
505 INTEGER, INTENT(INOUT) :: iroll
506 TYPE(mp_para_env_type), INTENT(IN) :: para_env
507 REAL(kind=dp), DIMENSION(:, :), INTENT(IN), &
508 OPTIONAL :: u
509 TYPE(cell_type), POINTER :: cell
510 TYPE(distribution_1d_type), POINTER :: local_particles
511
512 CHARACTER(LEN=*), PARAMETER :: routinen = 'rattle_roll_control'
513
514 INTEGER :: handle, i, ikind, imol, irattle_ext, irattle_int, k, lagrange_mult, log_unit, &
515 n3x3con, n4x6con, nconstraint, nkind, nmol_per_kind
516 LOGICAL :: do_ext_constraint, dump_lm
517 REAL(kind=dp) :: int_max_sigma, mass, max_sigma, &
518 rattle_tol
519 REAL(kind=dp), DIMENSION(3, 3) :: r_rattle
520 REAL(kind=dp), DIMENSION(SIZE(vel, 2)) :: imass
521 TYPE(atomic_kind_type), POINTER :: atomic_kind
522 TYPE(colvar_counters) :: ncolv
523 TYPE(molecule_kind_type), POINTER :: molecule_kind
524 TYPE(molecule_type), POINTER :: molecule
525
526 CALL timeset(routinen, handle)
527 ! initialize locals
528 nkind = SIZE(molecule_kind_set)
529 rattle_tol = simpar%shake_tol
530 log_unit = simpar%info_constraint
531 lagrange_mult = simpar%lagrange_multipliers
532 dump_lm = simpar%dump_lm
533 ! setting up for roll
534 IF (simpar%ensemble == npt_i_ensemble .OR. simpar%ensemble == npt_ia_ensemble) THEN
535 CALL get_roll_matrix('RATTLE', v_shake=r_rattle, vector_v=vector)
536 ELSE IF (simpar%ensemble == npt_f_ensemble) THEN
537 CALL get_roll_matrix('RATTLE', v_shake=r_rattle, vector_v=vector, u=u)
538 END IF
539 DO k = 1, SIZE(vel, 2)
540 atomic_kind => particle_set(k)%atomic_kind
541 CALL get_atomic_kind(atomic_kind=atomic_kind, mass=mass)
542 imass(k) = 1.0_dp/max(mass, epsilon(0.0_dp))
543 END DO
544 do_ext_constraint = (gci%ntot /= 0)
545 irattle_ext = 0
546 max_sigma = -1.0e+10_dp
547 rattle_inter_loop: DO WHILE (abs(max_sigma) >= rattle_tol)
548 max_sigma = 0.0_dp
549 irattle_ext = irattle_ext + 1
550 ! Intramolecular Constraints
551 mol: DO ikind = 1, nkind
552 nmol_per_kind = local_molecules%n_el(ikind)
553 DO imol = 1, nmol_per_kind
554 i = local_molecules%list(ikind)%array(imol)
555 molecule => molecule_set(i)
556 molecule_kind => molecule%molecule_kind
557 CALL get_molecule_kind(molecule_kind, ncolv=ncolv, &
558 ng3x3=n3x3con, ng4x6=n4x6con, &
559 nconstraint=nconstraint)
560 IF (nconstraint == 0) cycle
561 int_max_sigma = -1.0e+10_dp
562 irattle_int = 0
563 rattle_roll_intramolecular: DO WHILE (abs(int_max_sigma) >= rattle_tol)
564 int_max_sigma = 0.0_dp
565 irattle_int = irattle_int + 1
566 ! 3x3
567 IF (n3x3con /= 0) &
568 CALL rattle_roll_3x3_int(molecule, particle_set, vel, r_rattle, dt, &
569 veps)
570 ! 4x6
571 IF (n4x6con /= 0) &
572 CALL rattle_roll_4x6_int(molecule, particle_set, vel, r_rattle, dt, &
573 veps)
574 ! Collective Variables
575 IF (ncolv%ntot /= 0) &
576 CALL rattle_roll_colv_int(molecule, particle_set, vel, r_rattle, dt, &
577 irattle_int, veps, cell, imass, int_max_sigma)
578 END DO rattle_roll_intramolecular
579 max_sigma = max(max_sigma, int_max_sigma)
580 CALL rattle_int_info(log_unit, i, irattle_int, max_sigma)
581 END DO
582 END DO mol
583 ! Intermolecular Constraints
584 IF (do_ext_constraint) THEN
585 CALL update_temporary_set(para_env, vel=vel)
586 ! 3x3
587 IF (gci%ng3x3 /= 0) &
588 CALL rattle_roll_3x3_ext(gci, particle_set, vel, r_rattle, dt, &
589 veps)
590 ! 4x6
591 IF (gci%ng4x6 /= 0) &
592 CALL rattle_roll_4x6_ext(gci, particle_set, vel, r_rattle, dt, &
593 veps)
594 ! Collective Variables
595 IF (gci%ncolv%ntot /= 0) &
596 CALL rattle_roll_colv_ext(gci, particle_set, vel, r_rattle, dt, &
597 irattle_ext, veps, cell, imass, max_sigma)
598 CALL restore_temporary_set(particle_set, local_particles, vel=vel)
599 END IF
600 CALL rattle_ext_info(log_unit, irattle_ext, max_sigma)
601 END DO rattle_inter_loop
602 CALL dump_lagrange_mult(dump_lm, lagrange_mult, local_molecules, molecule_set, gci, &
603 molecule_kind_set, para_env, "R")
604 CALL check_tol(roll_tol, iroll, 'RATTLE', veps=veps)
605 CALL timestop(handle)
606 END SUBROUTINE rattle_roll_control
607
608! **************************************************************************************************
609!> \brief ...
610!> \param dump_lm ...
611!> \param log_unit ...
612!> \param local_molecules ...
613!> \param molecule_set ...
614!> \param gci ...
615!> \param molecule_kind_set ...
616!> \param group ...
617!> \param id_type ...
618!> \par History
619!> Teodoro Laino [tlaino] 2007 - Dumps lagrange multipliers
620! **************************************************************************************************
621 SUBROUTINE dump_lagrange_mult(dump_lm, log_unit, local_molecules, molecule_set, gci, &
622 molecule_kind_set, group, id_type)
623 LOGICAL, INTENT(IN) :: dump_lm
624 INTEGER, INTENT(IN) :: log_unit
625 TYPE(distribution_1d_type), POINTER :: local_molecules
626 TYPE(molecule_type), POINTER :: molecule_set(:)
627 TYPE(global_constraint_type), POINTER :: gci
628 TYPE(molecule_kind_type), POINTER :: molecule_kind_set(:)
629
630 CLASS(mp_comm_type), INTENT(IN) :: group
631 CHARACTER(LEN=1), INTENT(IN) :: id_type
632
633 CHARACTER(LEN=*), PARAMETER :: routinen = 'dump_lagrange_mult'
634
635 CHARACTER(LEN=default_string_length) :: label
636 INTEGER :: handle, i, ikind, imol, j, my_index, &
637 n3x3con, n4x6con, nconstraint, nkind
638 LOGICAL :: do_ext_constraint, do_int_constraint
639 REAL(kind=dp), DIMENSION(:), POINTER :: lagr
640 TYPE(colvar_counters) :: ncolv
641 TYPE(molecule_kind_type), POINTER :: molecule_kind
642 TYPE(molecule_type), POINTER :: molecule
643
644 CALL timeset(routinen, handle)
645 ! Total number of intramolecular constraints (distributed)
646 CALL get_molecule_kind_set(molecule_kind_set=molecule_kind_set, &
647 nconstraint=nconstraint)
648 do_int_constraint = (nconstraint > 0)
649 do_ext_constraint = (gci%ntot > 0)
650 IF (dump_lm .AND. (do_int_constraint .OR. do_ext_constraint)) THEN
651 nkind = SIZE(molecule_kind_set)
652 ALLOCATE (lagr(nconstraint))
653 lagr = 0.0_dp
654 ! Dump lagrange multipliers for Intramolecular Constraints
655 my_index = 0
656 IF (do_int_constraint) THEN
657 mol: DO ikind = 1, nkind
658 molecule_kind => molecule_kind_set(ikind)
659 CALL get_molecule_kind(molecule_kind, &
660 ncolv=ncolv, &
661 ng3x3=n3x3con, &
662 ng4x6=n4x6con)
663 DO imol = 1, molecule_kind%nmolecule
664 i = molecule_kind%molecule_list(imol)
665 IF (any(local_molecules%list(ikind)%array == i)) THEN
666 molecule => molecule_set(i)
667 ! Collective Variables
668 DO j = 1, ncolv%ntot
669 lagr(my_index + 1) = molecule%lci%lcolv(j)%lambda
670 my_index = my_index + 1
671 END DO
672 ! 3x3
673 DO j = 1, n3x3con
674 lagr(my_index + 1:my_index + 3) = molecule%lci%lg3x3(j)%lambda(:)
675 my_index = my_index + 3
676 END DO
677 ! 4x6
678 DO j = 1, n4x6con
679 lagr(my_index + 1:my_index + 6) = molecule%lci%lg4x6(j)%lambda(:)
680 my_index = my_index + 6
681 END DO
682 ELSE
683 my_index = my_index + ncolv%ntot + 3*n3x3con + 6*n4x6con
684 END IF
685 END DO
686 END DO mol
687 CALL group%sum(lagr)
688 END IF
689 ! Intermolecular constraints
690 IF (do_ext_constraint) THEN
691 CALL reallocate(lagr, 1, SIZE(lagr) + gci%ntot)
692 ! Collective Variables
693 DO j = 1, gci%ncolv%ntot
694 lagr(my_index + 1) = gci%lcolv(j)%lambda
695 my_index = my_index + 1
696 END DO
697 ! 3x3
698 DO j = 1, gci%ng3x3
699 lagr(my_index + 1:my_index + 3) = gci%lg3x3(j)%lambda(:)
700 my_index = my_index + 3
701 END DO
702 ! 4x6
703 DO j = 1, gci%ng4x6
704 lagr(my_index + 1:my_index + 6) = gci%lg4x6(j)%lambda(:)
705 my_index = my_index + 6
706 END DO
707 END IF
708 IF (log_unit > 0) THEN
709 IF (id_type == "S") THEN
710 label = "Shake Lagrangian Multipliers:"
711 ELSEIF (id_type == "R") THEN
712 label = "Rattle Lagrangian Multipliers:"
713 ELSE
714 cpabort("")
715 END IF
716 WRITE (log_unit, fmt='(A,T40,4F15.9)') trim(label), lagr(1:min(4, SIZE(lagr)))
717 DO j = 5, SIZE(lagr), 4
718 WRITE (log_unit, fmt='(T40,4F15.9)') lagr(j:min(j + 3, SIZE(lagr)))
719 END DO
720 END IF
721 DEALLOCATE (lagr)
722 END IF
723 CALL timestop(handle)
724
725 END SUBROUTINE dump_lagrange_mult
726
727! **************************************************************************************************
728!> \brief Dumps convergence info about shake - intramolecular constraint loop
729!> \param log_unit ...
730!> \param i ...
731!> \param ishake_int ...
732!> \param max_sigma ...
733!> \par History
734!> Teodoro Laino [tlaino] 2007 - University of Zurich
735! **************************************************************************************************
736 SUBROUTINE shake_int_info(log_unit, i, ishake_int, max_sigma)
737 INTEGER, INTENT(IN) :: log_unit, i, ishake_int
738 REAL(kind=dp), INTENT(IN) :: max_sigma
739
740 IF (log_unit > 0) THEN
741 ! Dump info if requested
742 WRITE (log_unit, '("SHAKE_INFO|",2X,2(A,I6),A,F15.9)') &
743 "Molecule Nr.:", i, " Nr. Iterations:", ishake_int, " Max. Err.:", max_sigma
744 END IF
745 ! Notify a not converged SHAKE
746 IF (ishake_int > max_shake_iter) &
747 CALL cp_warn(__location__, &
748 "Shake NOT converged in "//cp_to_string(max_shake_iter)//" iterations in the "// &
749 "intramolecular constraint loop for Molecule nr. "//cp_to_string(i)// &
750 ". CP2K continues but results could be meaningless. ")
751 END SUBROUTINE shake_int_info
752
753! **************************************************************************************************
754!> \brief Dumps convergence info about shake - intermolecular constraint loop
755!> \param log_unit ...
756!> \param ishake_ext ...
757!> \param max_sigma ...
758!> \par History
759!> Teodoro Laino [tlaino] 2007 - University of Zurich
760! **************************************************************************************************
761 SUBROUTINE shake_ext_info(log_unit, ishake_ext, max_sigma)
762 INTEGER, INTENT(IN) :: log_unit, ishake_ext
763 REAL(kind=dp), INTENT(IN) :: max_sigma
764
765 IF (log_unit > 0) THEN
766 ! Dump info if requested
767 WRITE (log_unit, '("SHAKE_INFO|",2X,A,I6,A,F15.9)') &
768 "External Shake Nr. Iterations:", ishake_ext, &
769 " Max. Err.:", max_sigma
770 END IF
771 ! Notify a not converged SHAKE
772 IF (ishake_ext > max_shake_iter) &
773 CALL cp_warn(__location__, &
774 "Shake NOT converged in "//cp_to_string(max_shake_iter)//" iterations in the "// &
775 "intermolecular constraint. CP2K continues but results could be meaningless.")
776 END SUBROUTINE shake_ext_info
777
778! **************************************************************************************************
779!> \brief Dumps convergence info about rattle - intramolecular constraint loop
780!> \param log_unit ...
781!> \param i ...
782!> \param irattle_int ...
783!> \param max_sigma ...
784!> \par History
785!> Teodoro Laino [tlaino] 2007 - University of Zurich
786! **************************************************************************************************
787 SUBROUTINE rattle_int_info(log_unit, i, irattle_int, max_sigma)
788 INTEGER, INTENT(IN) :: log_unit, i, irattle_int
789 REAL(kind=dp), INTENT(IN) :: max_sigma
790
791 IF (log_unit > 0) THEN
792 ! Dump info if requested
793 WRITE (log_unit, '("RATTLE_INFO|",1X,2(A,I6),A,F15.9)') &
794 "Molecule Nr.:", i, " Nr. Iterations:", irattle_int, " Max. Err.:", max_sigma
795 END IF
796 ! Notify a not converged RATTLE
797 IF (irattle_int > max_shake_iter) &
798 CALL cp_warn(__location__, &
799 "Rattle NOT converged in "//cp_to_string(max_shake_iter)//" iterations in the "// &
800 "intramolecular constraint loop for Molecule nr. "//cp_to_string(i)// &
801 ". CP2K continues but results could be meaningless.")
802 END SUBROUTINE rattle_int_info
803
804! **************************************************************************************************
805!> \brief Dumps convergence info about rattle - intermolecular constraint loop
806!> \param log_unit ...
807!> \param irattle_ext ...
808!> \param max_sigma ...
809!> \par History
810!> Teodoro Laino [tlaino] 2007 - University of Zurich
811! **************************************************************************************************
812 SUBROUTINE rattle_ext_info(log_unit, irattle_ext, max_sigma)
813 INTEGER, INTENT(IN) :: log_unit, irattle_ext
814 REAL(kind=dp), INTENT(IN) :: max_sigma
815
816 IF (log_unit > 0) THEN
817 ! Dump info if requested
818 WRITE (log_unit, '("RATTLE_INFO|",1X,A,I6,A,F15.9)') &
819 "External Rattle Nr. Iterations:", irattle_ext, &
820 " Max. Err.:", max_sigma
821 END IF
822 ! Notify a not converged RATTLE
823 IF (irattle_ext > max_shake_iter) &
824 CALL cp_warn(__location__, &
825 "Rattle NOT converged in "//cp_to_string(max_shake_iter)//" iterations in the "// &
826 "intermolecular constraint. CP2K continues but results could be meaningless.")
827 END SUBROUTINE rattle_ext_info
828
829! **************************************************************************************************
830!> \brief Updates the TARGET of the COLLECTIVE constraints if the growth speed
831!> is different from zero.
832!> \param gci ...
833!> \param local_molecules ...
834!> \param molecule_set ...
835!> \param molecule_kind_set ...
836!> \param dt ...
837!> \param root_section ...
838!> \date 02.2008
839!> \author Teodoro Laino [tlaino] - University of Zurich
840! **************************************************************************************************
841 SUBROUTINE shake_update_targets(gci, local_molecules, molecule_set, &
842 molecule_kind_set, dt, root_section)
843
844 TYPE(global_constraint_type), POINTER :: gci
845 TYPE(distribution_1d_type), POINTER :: local_molecules
846 TYPE(molecule_type), POINTER :: molecule_set(:)
847 TYPE(molecule_kind_type), POINTER :: molecule_kind_set(:)
848 REAL(kind=dp), INTENT(in) :: dt
849 TYPE(section_vals_type), POINTER :: root_section
850
851 CHARACTER(LEN=*), PARAMETER :: routinen = 'shake_update_targets'
852
853 INTEGER :: handle, i, ikind, imol, nkind, &
854 nmol_per_kind
855 LOGICAL :: do_ext_constraint
856 TYPE(colvar_counters) :: ncolv
857 TYPE(molecule_kind_type), POINTER :: molecule_kind
858 TYPE(molecule_type), POINTER :: molecule
859 TYPE(section_vals_type), POINTER :: motion_section
860
861 CALL timeset(routinen, handle)
862 motion_section => section_vals_get_subs_vals(root_section, "MOTION")
863 nkind = SIZE(molecule_kind_set)
864 do_ext_constraint = (gci%ntot /= 0)
865 ! Intramolecular Constraints
866 mol: DO ikind = 1, nkind
867 nmol_per_kind = local_molecules%n_el(ikind)
868 DO imol = 1, nmol_per_kind
869 i = local_molecules%list(ikind)%array(imol)
870 molecule => molecule_set(i)
871 molecule_kind => molecule%molecule_kind
872 CALL get_molecule_kind(molecule_kind, ncolv=ncolv)
873
874 ! Updating TARGETS for Collective Variables only
875 IF (ncolv%ntot /= 0) CALL shake_update_colv_int(molecule, dt, motion_section)
876 END DO
877 END DO mol
878 ! Intermolecular constraints
879 IF (do_ext_constraint) THEN
880 ! Collective Variables
881 IF (gci%ncolv%ntot /= 0) CALL shake_update_colv_ext(gci, dt, motion_section)
882 END IF
883 CALL timestop(handle)
884 END SUBROUTINE shake_update_targets
885
886END 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:140
constraint_vsite::shake_vsite_int
subroutine, public shake_vsite_int(molecule, pos)
Intramolecular virtual site.
Definition constraint_vsite.F:117
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:229
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:493
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:348
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:843
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:17
input_constants::npt_i_ensemble
integer, parameter, public npt_i_ensemble
Definition input_constants.F:95
input_constants::npt_ia_ensemble
integer, parameter, public npt_ia_ensemble
Definition input_constants.F:95
input_constants::npt_f_ensemble
integer, parameter, public npt_f_ensemble
Definition input_constants.F:95
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:724
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:510
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:658
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:55
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:126
message_passing::mp_comm_type
Definition message_passing.F:189
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
molecule_kind_types::molecule_kind_type
Definition molecule_kind_types.F:161
molecule_types::global_constraint_type
Definition molecule_types.F:93
molecule_types::molecule_type
Definition molecule_types.F:110
particle_types::particle_type
Definition particle_types.F:35
simpar_types::simpar_type
Simulation parameter type for molecular dynamics.
Definition simpar_types.F:30