(git:6344619)
Loading...
Searching...
No Matches
constraint.F
Go to the documentation of this file.
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 check_colv_int, rattle_colv_ext, rattle_colv_int, rattle_roll_colv_ext, &
35 rattle_roll_colv_int, shake_colv_ext, shake_colv_int, shake_roll_colv_ext, &
36 shake_roll_colv_int, shake_update_colv_ext, shake_update_colv_low, &
37 shake_update_colv_targets
38 USE constraint_util, ONLY: check_tol,&
39 get_roll_matrix,&
40 restore_temporary_set,&
41 update_temporary_set
42 USE constraint_vsite, ONLY: shake_vsite_ext,&
43 shake_vsite_int
44 USE cp_log_handling, ONLY: cp_to_string
45 USE distribution_1d_types, ONLY: distribution_1d_type
46 USE input_constants, ONLY: npt_f_ensemble,&
47 npt_i_ensemble,&
48 npt_ia_ensemble
49 USE input_section_types, ONLY: section_vals_get_subs_vals,&
50 section_vals_type
51 USE kinds, ONLY: default_string_length,&
52 dp
53 USE memory_utilities, ONLY: reallocate
54 USE message_passing, ONLY: mp_comm_type,&
55 mp_para_env_type
56 USE molecule_kind_types, ONLY: get_molecule_kind,&
57 get_molecule_kind_set,&
58 molecule_kind_type
59 USE molecule_types, ONLY: global_constraint_type,&
60 molecule_type
61 USE particle_types, ONLY: particle_type
62 USE simpar_types, ONLY: simpar_type
63#include "./base/base_uses.f90"
64
65 IMPLICIT NONE
66
67 PRIVATE
68 PUBLIC :: shake_control, &
69 rattle_control, &
70 shake_roll_control, &
71 rattle_roll_control, &
72 shake_update_targets
73
74 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'constraint'
75 INTEGER, PARAMETER, PRIVATE :: Max_Shake_Iter = 1000
76
77CONTAINS
78
79! **************************************************************************************************
80!> \brief ...
81!> \param gci ...
82!> \param local_molecules ...
83!> \param molecule_set ...
84!> \param molecule_kind_set ...
85!> \param particle_set ...
86!> \param pos ...
87!> \param vel ...
88!> \param dt ...
89!> \param shake_tol ...
90!> \param log_unit ...
91!> \param lagrange_mult ...
92!> \param dump_lm ...
93!> \param cell ...
94!> \param group ...
95!> \param local_particles ...
96!> \par History
97!> Teodoro Laino [tlaino] 2007 - Extension to Intermolecular constraints
98! **************************************************************************************************
99 SUBROUTINE shake_control(gci, local_molecules, molecule_set, molecule_kind_set, &
100 particle_set, pos, vel, dt, shake_tol, log_unit, lagrange_mult, dump_lm, &
101 cell, group, local_particles)
102
103 TYPE(global_constraint_type), POINTER :: gci
104 TYPE(distribution_1d_type), POINTER :: local_molecules
105 TYPE(molecule_type), POINTER :: molecule_set(:)
106 TYPE(molecule_kind_type), POINTER :: molecule_kind_set(:)
107 TYPE(particle_type), POINTER :: particle_set(:)
108 REAL(kind=dp), INTENT(INOUT) :: pos(:, :), vel(:, :)
109 REAL(kind=dp), INTENT(in) :: dt, shake_tol
110 INTEGER, INTENT(in) :: log_unit, lagrange_mult
111 LOGICAL, INTENT(IN) :: dump_lm
112 TYPE(cell_type), POINTER :: cell
113
114 CLASS(mp_comm_type), INTENT(in) :: group
115 TYPE(distribution_1d_type), POINTER :: local_particles
116
117 CHARACTER(LEN=*), PARAMETER :: routinen = 'shake_control'
118
119 INTEGER :: handle, i, ikind, imol, ishake_ext, &
120 ishake_int, k, n3x3con, n4x6con, &
121 nconstraint, nkind, nmol_per_kind, &
122 nvsitecon
123 LOGICAL :: do_ext_constraint
124 REAL(kind=dp) :: int_max_sigma, mass, max_sigma
125 REAL(kind=dp), DIMENSION(SIZE(pos, 2)) :: imass
126 TYPE(atomic_kind_type), POINTER :: atomic_kind
127 TYPE(colvar_counters) :: ncolv
128 TYPE(molecule_kind_type), POINTER :: molecule_kind
129 TYPE(molecule_type), POINTER :: molecule
130
131 CALL timeset(routinen, handle)
132 nkind = SIZE(molecule_kind_set)
133 DO k = 1, SIZE(pos, 2)
134 atomic_kind => particle_set(k)%atomic_kind
135 CALL get_atomic_kind(atomic_kind=atomic_kind, mass=mass)
136 imass(k) = 1.0_dp/max(mass, epsilon(0.0_dp))
137 END DO
138 do_ext_constraint = (gci%ntot /= 0)
139 ishake_ext = 0
140 max_sigma = -1.0e+10_dp
141 shake_inter_loop: DO WHILE ((abs(max_sigma) >= shake_tol) .AND. (ishake_ext <= max_shake_iter))
142 max_sigma = 0.0_dp
143 ishake_ext = ishake_ext + 1
144 ! Intramolecular Constraints
145 mol: DO ikind = 1, nkind
146 nmol_per_kind = local_molecules%n_el(ikind)
147 DO imol = 1, nmol_per_kind
148 i = local_molecules%list(ikind)%array(imol)
149 molecule => molecule_set(i)
150 molecule_kind => molecule%molecule_kind
151 CALL get_molecule_kind(molecule_kind, ncolv=ncolv, &
152 ng3x3=n3x3con, ng4x6=n4x6con, &
153 nconstraint=nconstraint, nvsite=nvsitecon)
154 IF (nconstraint == 0) cycle
155 ishake_int = merge(0, 1, ishake_ext == 1 .OR. .NOT. gci%joint_colvar_checks)
156 int_max_sigma = -1.0e+10_dp
157 shake_intra_loop: DO WHILE ((abs(int_max_sigma) >= shake_tol) .AND. (ishake_int <= max_shake_iter))
158 int_max_sigma = 0.0_dp
159 ishake_int = ishake_int + 1
160 ! 3x3
161 IF (n3x3con /= 0) THEN
162 CALL shake_3x3_int(molecule, particle_set, pos, vel, dt, ishake_int, &
163 int_max_sigma)
164 END IF
165 ! 4x6
166 IF (n4x6con /= 0) THEN
167 CALL shake_4x6_int(molecule, particle_set, pos, vel, dt, ishake_int, &
168 int_max_sigma)
169 END IF
170 ! Collective Variables
171 IF (ncolv%ntot /= 0) THEN
172 CALL shake_colv_int(molecule, particle_set, pos, vel, dt, ishake_int, &
173 cell, imass, int_max_sigma)
174 END IF
175 END DO shake_intra_loop
176 max_sigma = max(max_sigma, int_max_sigma)
177 CALL shake_int_info(log_unit, i, ishake_int, max_sigma)
178 ! Virtual Site
179 IF (nvsitecon /= 0) THEN
180 CALL shake_vsite_int(molecule, pos)
181 END IF
182 END DO
183 END DO mol
184 ! Intermolecular constraints
185 IF (do_ext_constraint) THEN
186 CALL update_temporary_set(group, pos=pos, vel=vel)
187 ! 3x3
188 IF (gci%ng3x3 /= 0) THEN
189 CALL shake_3x3_ext(gci, particle_set, pos, vel, dt, ishake_ext, &
190 max_sigma)
191 END IF
192 ! 4x6
193 IF (gci%ng4x6 /= 0) THEN
194 CALL shake_4x6_ext(gci, particle_set, pos, vel, dt, ishake_ext, &
195 max_sigma)
196 END IF
197 ! Collective Variables
198 IF (gci%ncolv%ntot /= 0) THEN
199 CALL shake_colv_ext(gci, particle_set, pos, vel, dt, ishake_ext, &
200 cell, imass, max_sigma)
201 END IF
202 ! Virtual Site
203 IF (gci%nvsite /= 0) THEN
204 CALL shake_vsite_ext(gci, pos)
205 END IF
206 IF (gci%joint_colvar_checks) THEN
207 CALL check_local_colvars(local_molecules, molecule_set, particle_set, cell, group, &
208 max_sigma, pos=pos)
209 END IF
210 CALL restore_temporary_set(particle_set, local_particles, pos=pos, vel=vel)
211 END IF
212 CALL shake_ext_info(log_unit, ishake_ext, max_sigma)
213 END DO shake_inter_loop
214 CALL dump_lagrange_mult(dump_lm, lagrange_mult, local_molecules, molecule_set, gci, &
215 molecule_kind_set, group, "S")
216
217 CALL timestop(handle)
218 END SUBROUTINE shake_control
219
220! **************************************************************************************************
221!> \brief ...
222!> \param gci ...
223!> \param local_molecules ...
224!> \param molecule_set ...
225!> \param molecule_kind_set ...
226!> \param particle_set ...
227!> \param vel ...
228!> \param dt ...
229!> \param rattle_tol ...
230!> \param log_unit ...
231!> \param lagrange_mult ...
232!> \param dump_lm ...
233!> \param cell ...
234!> \param group ...
235!> \param local_particles ...
236!> \par History
237!> Teodoro Laino [tlaino] 2007 - Extension to Intermolecular constraints
238! **************************************************************************************************
239 SUBROUTINE rattle_control(gci, local_molecules, molecule_set, molecule_kind_set, &
240 particle_set, vel, dt, rattle_tol, log_unit, lagrange_mult, dump_lm, cell, group, &
241 local_particles)
242
243 TYPE(global_constraint_type), POINTER :: gci
244 TYPE(distribution_1d_type), POINTER :: local_molecules
245 TYPE(molecule_type), POINTER :: molecule_set(:)
246 TYPE(molecule_kind_type), POINTER :: molecule_kind_set(:)
247 TYPE(particle_type), POINTER :: particle_set(:)
248 REAL(kind=dp), INTENT(INOUT) :: vel(:, :)
249 REAL(kind=dp), INTENT(in) :: dt, rattle_tol
250 INTEGER, INTENT(in) :: log_unit, lagrange_mult
251 LOGICAL, INTENT(IN) :: dump_lm
252 TYPE(cell_type), POINTER :: cell
253
254 CLASS(mp_comm_type), INTENT(in) :: group
255 TYPE(distribution_1d_type), POINTER :: local_particles
256
257 CHARACTER(LEN=*), PARAMETER :: routinen = 'rattle_control'
258
259 INTEGER :: handle, i, ikind, imol, irattle_ext, &
260 irattle_int, k, n3x3con, n4x6con, &
261 nconstraint, nkind, nmol_per_kind
262 LOGICAL :: do_ext_constraint
263 REAL(kind=dp) :: int_max_sigma, mass, max_sigma
264 REAL(kind=dp), DIMENSION(SIZE(vel, 2)) :: imass
265 TYPE(atomic_kind_type), POINTER :: atomic_kind
266 TYPE(colvar_counters) :: ncolv
267 TYPE(molecule_kind_type), POINTER :: molecule_kind
268 TYPE(molecule_type), POINTER :: molecule
269
270 CALL timeset(routinen, handle)
271 nkind = SIZE(molecule_kind_set)
272 DO k = 1, SIZE(vel, 2)
273 atomic_kind => particle_set(k)%atomic_kind
274 CALL get_atomic_kind(atomic_kind=atomic_kind, mass=mass)
275 imass(k) = 1.0_dp/max(mass, epsilon(0.0_dp))
276 END DO
277 do_ext_constraint = (gci%ntot /= 0)
278 irattle_ext = 0
279 max_sigma = -1.0e+10_dp
280 rattle_inter_loop: DO WHILE (abs(max_sigma) >= rattle_tol)
281 max_sigma = 0.0_dp
282 irattle_ext = irattle_ext + 1
283 ! Intramolecular Constraints
284 mol: DO ikind = 1, nkind
285 nmol_per_kind = local_molecules%n_el(ikind)
286 DO imol = 1, nmol_per_kind
287 i = local_molecules%list(ikind)%array(imol)
288 molecule => molecule_set(i)
289 molecule_kind => molecule%molecule_kind
290 CALL get_molecule_kind(molecule_kind, ncolv=ncolv, ng3x3=n3x3con, &
291 ng4x6=n4x6con, nconstraint=nconstraint)
292 IF (nconstraint == 0) cycle
293 irattle_int = merge(0, 1, irattle_ext == 1 .OR. .NOT. gci%joint_colvar_checks)
294 int_max_sigma = -1.0e+10_dp
295 rattle_intra_loop: DO WHILE (abs(int_max_sigma) >= rattle_tol)
296 int_max_sigma = 0.0_dp
297 irattle_int = irattle_int + 1
298 ! 3x3
299 IF (n3x3con /= 0) THEN
300 CALL rattle_3x3_int(molecule, particle_set, vel, dt)
301 END IF
302 ! 4x6
303 IF (n4x6con /= 0) THEN
304 CALL rattle_4x6_int(molecule, particle_set, vel, dt)
305 END IF
306 ! Collective Variables
307 IF (ncolv%ntot /= 0) THEN
308 CALL rattle_colv_int(molecule, particle_set, vel, dt, &
309 irattle_int, cell, imass, int_max_sigma)
310 END IF
311 END DO rattle_intra_loop
312 max_sigma = max(max_sigma, int_max_sigma)
313 CALL rattle_int_info(log_unit, i, irattle_int, max_sigma)
314 END DO
315 END DO mol
316 ! Intermolecular Constraints
317 IF (do_ext_constraint) THEN
318 CALL update_temporary_set(group, vel=vel)
319 ! 3x3
320 IF (gci%ng3x3 /= 0) THEN
321 CALL rattle_3x3_ext(gci, particle_set, vel, dt)
322 END IF
323 ! 4x6
324 IF (gci%ng4x6 /= 0) THEN
325 CALL rattle_4x6_ext(gci, particle_set, vel, dt)
326 END IF
327 ! Collective Variables
328 IF (gci%ncolv%ntot /= 0) THEN
329 CALL rattle_colv_ext(gci, particle_set, vel, dt, &
330 irattle_ext, cell, imass, max_sigma)
331 END IF
332 IF (gci%joint_colvar_checks) THEN
333 CALL check_local_colvars(local_molecules, molecule_set, particle_set, cell, group, &
334 max_sigma, vel=vel)
335 END IF
336 CALL restore_temporary_set(particle_set, local_particles, vel=vel)
337 END IF
338 CALL rattle_ext_info(log_unit, irattle_ext, max_sigma)
339 END DO rattle_inter_loop
340 CALL dump_lagrange_mult(dump_lm, lagrange_mult, local_molecules, molecule_set, gci, &
341 molecule_kind_set, group, "R")
342 CALL timestop(handle)
343
344 END SUBROUTINE rattle_control
345
346! **************************************************************************************************
347!> \brief ...
348!> \param gci ...
349!> \param local_molecules ...
350!> \param molecule_set ...
351!> \param molecule_kind_set ...
352!> \param particle_set ...
353!> \param pos ...
354!> \param vel ...
355!> \param dt ...
356!> \param simpar ...
357!> \param roll_tol ...
358!> \param iroll ...
359!> \param vector_r ...
360!> \param vector_v ...
361!> \param group ...
362!> \param u ...
363!> \param cell ...
364!> \param local_particles ...
365!> \par History
366!> Teodoro Laino [tlaino] 2007 - Extension to Intermolecular constraints
367! **************************************************************************************************
368 SUBROUTINE shake_roll_control(gci, local_molecules, molecule_set, &
369 molecule_kind_set, particle_set, pos, vel, dt, simpar, roll_tol, iroll, &
370 vector_r, vector_v, group, u, cell, local_particles)
371
372 TYPE(global_constraint_type), POINTER :: gci
373 TYPE(distribution_1d_type), POINTER :: local_molecules
374 TYPE(molecule_type), POINTER :: molecule_set(:)
375 TYPE(molecule_kind_type), POINTER :: molecule_kind_set(:)
376 TYPE(particle_type), POINTER :: particle_set(:)
377 REAL(kind=dp), INTENT(INOUT) :: pos(:, :), vel(:, :)
378 REAL(kind=dp), INTENT(IN) :: dt
379 TYPE(simpar_type), INTENT(IN) :: simpar
380 REAL(kind=dp), INTENT(OUT) :: roll_tol
381 INTEGER, INTENT(INOUT) :: iroll
382 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: vector_r, vector_v
383
384 CLASS(mp_comm_type), INTENT(IN) :: group
385 REAL(kind=dp), DIMENSION(:, :), INTENT(IN), &
386 OPTIONAL :: u
387 TYPE(cell_type), POINTER :: cell
388 TYPE(distribution_1d_type), POINTER :: local_particles
389
390 CHARACTER(LEN=*), PARAMETER :: routinen = 'shake_roll_control'
391
392 INTEGER :: handle, i, ikind, imol, ishake_ext, ishake_int, k, lagrange_mult, log_unit, &
393 n3x3con, n4x6con, nconstraint, nkind, nmol_per_kind, nvsitecon
394 LOGICAL :: do_ext_constraint, dump_lm
395 REAL(kind=dp) :: int_max_sigma, mass, max_sigma, shake_tol
396 REAL(kind=dp), DIMENSION(3, 3) :: r_shake, v_shake
397 REAL(kind=dp), DIMENSION(SIZE(pos, 2)) :: imass
398 TYPE(atomic_kind_type), POINTER :: atomic_kind
399 TYPE(colvar_counters) :: ncolv
400 TYPE(molecule_kind_type), POINTER :: molecule_kind
401 TYPE(molecule_type), POINTER :: molecule
402
403 CALL timeset(routinen, handle)
404 nkind = SIZE(molecule_kind_set)
405 shake_tol = simpar%shake_tol
406 log_unit = simpar%info_constraint
407 lagrange_mult = simpar%lagrange_multipliers
408 dump_lm = simpar%dump_lm
409 ! setting up for roll
410 IF (simpar%ensemble == npt_i_ensemble .OR. simpar%ensemble == npt_ia_ensemble) THEN
411 CALL get_roll_matrix('SHAKE', r_shake, v_shake, vector_r, vector_v)
412 ELSE IF (simpar%ensemble == npt_f_ensemble) THEN
413 CALL get_roll_matrix('SHAKE', r_shake, v_shake, vector_r, vector_v, u)
414 END IF
415 DO k = 1, SIZE(pos, 2)
416 atomic_kind => particle_set(k)%atomic_kind
417 CALL get_atomic_kind(atomic_kind=atomic_kind, mass=mass)
418 imass(k) = 1.0_dp/max(mass, epsilon(0.0_dp))
419 END DO
420 do_ext_constraint = (gci%ntot /= 0)
421 ishake_ext = 0
422 max_sigma = -1.0e+10_dp
423 shake_inter_loop: DO WHILE (abs(max_sigma) >= shake_tol)
424 max_sigma = 0.0_dp
425 ishake_ext = ishake_ext + 1
426 ! Intramolecular Constraints
427 mol: DO ikind = 1, nkind
428 nmol_per_kind = local_molecules%n_el(ikind)
429 DO imol = 1, nmol_per_kind
430 i = local_molecules%list(ikind)%array(imol)
431 molecule => molecule_set(i)
432 molecule_kind => molecule%molecule_kind
433 CALL get_molecule_kind(molecule_kind, ncolv=ncolv, &
434 ng3x3=n3x3con, ng4x6=n4x6con, &
435 nconstraint=nconstraint, nvsite=nvsitecon)
436 IF (nconstraint == 0) cycle
437 ishake_int = merge(0, 1, ishake_ext == 1 .OR. .NOT. gci%joint_colvar_checks)
438 int_max_sigma = -1.0e+10_dp
439 shake_roll_intra_loop: DO WHILE (abs(int_max_sigma) >= shake_tol)
440 int_max_sigma = 0.0_dp
441 ishake_int = ishake_int + 1
442 ! 3x3
443 IF (n3x3con /= 0) THEN
444 CALL shake_roll_3x3_int(molecule, particle_set, pos, vel, r_shake, &
445 v_shake, dt, ishake_int, int_max_sigma)
446 END IF
447 ! 4x6
448 IF (n4x6con /= 0) THEN
449 CALL shake_roll_4x6_int(molecule, particle_set, pos, vel, r_shake, &
450 dt, ishake_int, int_max_sigma)
451 END IF
452 ! Collective Variables
453 IF (ncolv%ntot /= 0) THEN
454 CALL shake_roll_colv_int(molecule, particle_set, pos, vel, r_shake, &
455 v_shake, dt, ishake_int, cell, imass, int_max_sigma)
456 END IF
457 END DO shake_roll_intra_loop
458 max_sigma = max(max_sigma, int_max_sigma)
459 CALL shake_int_info(log_unit, i, ishake_int, max_sigma)
460 ! Virtual Site
461 IF (nvsitecon /= 0) THEN
462 cpabort("Virtual Site Constraint/Restraint not implemented for SHAKE_ROLL!")
463 END IF
464 END DO
465 END DO mol
466 ! Intermolecular constraints
467 IF (do_ext_constraint) THEN
468 CALL update_temporary_set(group, pos=pos, vel=vel)
469 ! 3x3
470 IF (gci%ng3x3 /= 0) THEN
471 CALL shake_roll_3x3_ext(gci, particle_set, pos, vel, r_shake, &
472 v_shake, dt, ishake_ext, max_sigma)
473 END IF
474 ! 4x6
475 IF (gci%ng4x6 /= 0) THEN
476 CALL shake_roll_4x6_ext(gci, particle_set, pos, vel, r_shake, &
477 dt, ishake_ext, max_sigma)
478 END IF
479 ! Collective Variables
480 IF (gci%ncolv%ntot /= 0) THEN
481 CALL shake_roll_colv_ext(gci, particle_set, pos, vel, r_shake, &
482 v_shake, dt, ishake_ext, cell, imass, max_sigma)
483 END IF
484 ! Virtual Site
485 IF (gci%nvsite /= 0) THEN
486 cpabort("Virtual Site Constraint/Restraint not implemented for SHAKE_ROLL!")
487 END IF
488 IF (gci%joint_colvar_checks) THEN
489 CALL check_local_colvars(local_molecules, molecule_set, particle_set, cell, group, &
490 max_sigma, pos=pos)
491 END IF
492 CALL restore_temporary_set(particle_set, local_particles, pos=pos, vel=vel)
493 END IF
494 CALL shake_ext_info(log_unit, ishake_ext, max_sigma)
495 END DO shake_inter_loop
496 CALL dump_lagrange_mult(dump_lm, lagrange_mult, local_molecules, molecule_set, gci, &
497 molecule_kind_set, group, "S")
498 CALL check_tol(roll_tol, iroll, 'SHAKE', r_shake)
499 CALL timestop(handle)
500
501 END SUBROUTINE shake_roll_control
502
503! **************************************************************************************************
504!> \brief ...
505!> \param gci ...
506!> \param local_molecules ...
507!> \param molecule_set ...
508!> \param molecule_kind_set ...
509!> \param particle_set ...
510!> \param vel ...
511!> \param dt ...
512!> \param simpar ...
513!> \param vector ...
514!> \param veps ...
515!> \param roll_tol ...
516!> \param iroll ...
517!> \param para_env ...
518!> \param u ...
519!> \param cell ...
520!> \param local_particles ...
521!> \par History
522!> Teodoro Laino [tlaino] 2007 - Extension to Intermolecular constraints
523! **************************************************************************************************
524 SUBROUTINE rattle_roll_control(gci, local_molecules, molecule_set, &
525 molecule_kind_set, particle_set, vel, dt, simpar, vector, &
526 veps, roll_tol, iroll, para_env, u, cell, local_particles)
527
528 TYPE(global_constraint_type), POINTER :: gci
529 TYPE(distribution_1d_type), POINTER :: local_molecules
530 TYPE(molecule_type), POINTER :: molecule_set(:)
531 TYPE(molecule_kind_type), POINTER :: molecule_kind_set(:)
532 TYPE(particle_type), POINTER :: particle_set(:)
533 REAL(kind=dp), INTENT(INOUT) :: vel(:, :)
534 REAL(kind=dp), INTENT(IN) :: dt
535 TYPE(simpar_type), INTENT(IN) :: simpar
536 REAL(kind=dp), DIMENSION(:), INTENT(IN) :: vector
537 REAL(kind=dp), DIMENSION(:, :), INTENT(INOUT) :: veps
538 REAL(kind=dp), INTENT(OUT) :: roll_tol
539 INTEGER, INTENT(INOUT) :: iroll
540 TYPE(mp_para_env_type), INTENT(IN) :: para_env
541 REAL(kind=dp), DIMENSION(:, :), INTENT(IN), &
542 OPTIONAL :: u
543 TYPE(cell_type), POINTER :: cell
544 TYPE(distribution_1d_type), POINTER :: local_particles
545
546 CHARACTER(LEN=*), PARAMETER :: routinen = 'rattle_roll_control'
547
548 INTEGER :: handle, i, ikind, imol, irattle_ext, irattle_int, k, lagrange_mult, log_unit, &
549 n3x3con, n4x6con, nconstraint, nkind, nmol_per_kind
550 LOGICAL :: do_ext_constraint, dump_lm
551 REAL(kind=dp) :: int_max_sigma, mass, max_sigma, &
552 rattle_tol
553 REAL(kind=dp), DIMENSION(3, 3) :: r_rattle
554 REAL(kind=dp), DIMENSION(SIZE(vel, 2)) :: imass
555 TYPE(atomic_kind_type), POINTER :: atomic_kind
556 TYPE(colvar_counters) :: ncolv
557 TYPE(molecule_kind_type), POINTER :: molecule_kind
558 TYPE(molecule_type), POINTER :: molecule
559
560 CALL timeset(routinen, handle)
561 ! initialize locals
562 nkind = SIZE(molecule_kind_set)
563 rattle_tol = simpar%shake_tol
564 log_unit = simpar%info_constraint
565 lagrange_mult = simpar%lagrange_multipliers
566 dump_lm = simpar%dump_lm
567 ! setting up for roll
568 IF (simpar%ensemble == npt_i_ensemble .OR. simpar%ensemble == npt_ia_ensemble) THEN
569 CALL get_roll_matrix('RATTLE', v_shake=r_rattle, vector_v=vector)
570 ELSE IF (simpar%ensemble == npt_f_ensemble) THEN
571 CALL get_roll_matrix('RATTLE', v_shake=r_rattle, vector_v=vector, u=u)
572 END IF
573 DO k = 1, SIZE(vel, 2)
574 atomic_kind => particle_set(k)%atomic_kind
575 CALL get_atomic_kind(atomic_kind=atomic_kind, mass=mass)
576 imass(k) = 1.0_dp/max(mass, epsilon(0.0_dp))
577 END DO
578 do_ext_constraint = (gci%ntot /= 0)
579 irattle_ext = 0
580 max_sigma = -1.0e+10_dp
581 rattle_inter_loop: DO WHILE (abs(max_sigma) >= rattle_tol)
582 max_sigma = 0.0_dp
583 irattle_ext = irattle_ext + 1
584 ! Intramolecular Constraints
585 mol: DO ikind = 1, nkind
586 nmol_per_kind = local_molecules%n_el(ikind)
587 DO imol = 1, nmol_per_kind
588 i = local_molecules%list(ikind)%array(imol)
589 molecule => molecule_set(i)
590 molecule_kind => molecule%molecule_kind
591 CALL get_molecule_kind(molecule_kind, ncolv=ncolv, &
592 ng3x3=n3x3con, ng4x6=n4x6con, &
593 nconstraint=nconstraint)
594 IF (nconstraint == 0) cycle
595 int_max_sigma = -1.0e+10_dp
596 irattle_int = merge(0, 1, irattle_ext == 1 .OR. .NOT. gci%joint_colvar_checks)
597 rattle_roll_intramolecular: DO WHILE (abs(int_max_sigma) >= rattle_tol)
598 int_max_sigma = 0.0_dp
599 irattle_int = irattle_int + 1
600 ! 3x3
601 IF (n3x3con /= 0) THEN
602 CALL rattle_roll_3x3_int(molecule, particle_set, vel, r_rattle, dt, &
603 veps)
604 END IF
605 ! 4x6
606 IF (n4x6con /= 0) THEN
607 CALL rattle_roll_4x6_int(molecule, particle_set, vel, r_rattle, dt, &
608 veps)
609 END IF
610 ! Collective Variables
611 IF (ncolv%ntot /= 0) THEN
612 CALL rattle_roll_colv_int(molecule, particle_set, vel, r_rattle, dt, &
613 irattle_int, veps, cell, imass, int_max_sigma)
614 END IF
615 END DO rattle_roll_intramolecular
616 max_sigma = max(max_sigma, int_max_sigma)
617 CALL rattle_int_info(log_unit, i, irattle_int, max_sigma)
618 END DO
619 END DO mol
620 ! Intermolecular Constraints
621 IF (do_ext_constraint) THEN
622 CALL update_temporary_set(para_env, vel=vel)
623 ! 3x3
624 IF (gci%ng3x3 /= 0) THEN
625 CALL rattle_roll_3x3_ext(gci, particle_set, vel, r_rattle, dt, &
626 veps)
627 END IF
628 ! 4x6
629 IF (gci%ng4x6 /= 0) THEN
630 CALL rattle_roll_4x6_ext(gci, particle_set, vel, r_rattle, dt, &
631 veps)
632 END IF
633 ! Collective Variables
634 IF (gci%ncolv%ntot /= 0) THEN
635 CALL rattle_roll_colv_ext(gci, particle_set, vel, r_rattle, dt, &
636 irattle_ext, veps, cell, imass, max_sigma)
637 END IF
638 IF (gci%joint_colvar_checks) THEN
639 CALL check_local_colvars(local_molecules, molecule_set, particle_set, cell, para_env, &
640 max_sigma, vel=vel, rmat=r_rattle, veps=veps)
641 END IF
642 CALL restore_temporary_set(particle_set, local_particles, vel=vel)
643 END IF
644 CALL rattle_ext_info(log_unit, irattle_ext, max_sigma)
645 END DO rattle_inter_loop
646 CALL dump_lagrange_mult(dump_lm, lagrange_mult, local_molecules, molecule_set, gci, &
647 molecule_kind_set, para_env, "R")
648 CALL check_tol(roll_tol, iroll, 'RATTLE', veps=veps)
649 CALL timestop(handle)
650 END SUBROUTINE rattle_roll_control
651
652! **************************************************************************************************
653!> \brief Recheck local collective variables after global constraint corrections.
654!> \param local_molecules ...
655!> \param molecule_set ...
656!> \param particle_set ...
657!> \param cell ...
658!> \param group ...
659!> \param max_sigma ...
660!> \param pos ...
661!> \param vel ...
662!> \param rmat ...
663!> \param veps ...
664! **************************************************************************************************
665 SUBROUTINE check_local_colvars(local_molecules, molecule_set, particle_set, cell, group, &
666 max_sigma, pos, vel, rmat, veps)
667 TYPE(distribution_1d_type), POINTER :: local_molecules
668 TYPE(molecule_type), POINTER :: molecule_set(:)
669 TYPE(particle_type), POINTER :: particle_set(:)
670 TYPE(cell_type), POINTER :: cell
671
672 CLASS(mp_comm_type), INTENT(IN) :: group
673 REAL(kind=dp), INTENT(INOUT) :: max_sigma
674 REAL(kind=dp), INTENT(IN), OPTIONAL :: pos(:, :), vel(:, :), rmat(:, :), veps(:, :)
675
676 INTEGER :: ikind, imol, i
677 TYPE(molecule_type), POINTER :: molecule
678
679 ! Global corrections can invalidate already-converged local collective variables.
680 DO ikind = 1, SIZE(local_molecules%n_el)
681 DO imol = 1, local_molecules%n_el(ikind)
682 i = local_molecules%list(ikind)%array(imol)
683 molecule => molecule_set(i)
684 CALL check_colv_int(molecule, particle_set, cell, max_sigma, pos=pos, vel=vel, &
685 rmat=rmat, veps=veps)
686 END DO
687 END DO
688 CALL group%max(max_sigma)
689 END SUBROUTINE check_local_colvars
690
691! **************************************************************************************************
692!> \brief ...
693!> \param dump_lm ...
694!> \param log_unit ...
695!> \param local_molecules ...
696!> \param molecule_set ...
697!> \param gci ...
698!> \param molecule_kind_set ...
699!> \param group ...
700!> \param id_type ...
701!> \par History
702!> Teodoro Laino [tlaino] 2007 - Dumps lagrange multipliers
703! **************************************************************************************************
704 SUBROUTINE dump_lagrange_mult(dump_lm, log_unit, local_molecules, molecule_set, gci, &
705 molecule_kind_set, group, id_type)
706 LOGICAL, INTENT(IN) :: dump_lm
707 INTEGER, INTENT(IN) :: log_unit
708 TYPE(distribution_1d_type), POINTER :: local_molecules
709 TYPE(molecule_type), POINTER :: molecule_set(:)
710 TYPE(global_constraint_type), POINTER :: gci
711 TYPE(molecule_kind_type), POINTER :: molecule_kind_set(:)
712
713 CLASS(mp_comm_type), INTENT(IN) :: group
714 CHARACTER(LEN=1), INTENT(IN) :: id_type
715
716 CHARACTER(LEN=*), PARAMETER :: routinen = 'dump_lagrange_mult'
717
718 CHARACTER(LEN=default_string_length) :: label
719 INTEGER :: handle, i, ikind, imol, j, my_index, &
720 n3x3con, n4x6con, nconstraint, nkind
721 LOGICAL :: do_ext_constraint, do_int_constraint
722 REAL(kind=dp), DIMENSION(:), POINTER :: lagr
723 TYPE(colvar_counters) :: ncolv
724 TYPE(molecule_kind_type), POINTER :: molecule_kind
725 TYPE(molecule_type), POINTER :: molecule
726
727 CALL timeset(routinen, handle)
728 ! Total number of intramolecular constraints (distributed)
729 CALL get_molecule_kind_set(molecule_kind_set=molecule_kind_set, &
730 nconstraint=nconstraint)
731 do_int_constraint = (nconstraint > 0)
732 do_ext_constraint = (gci%ntot > 0)
733 IF (dump_lm .AND. (do_int_constraint .OR. do_ext_constraint)) THEN
734 nkind = SIZE(molecule_kind_set)
735 ALLOCATE (lagr(nconstraint))
736 lagr = 0.0_dp
737 ! Dump lagrange multipliers for Intramolecular Constraints
738 my_index = 0
739 IF (do_int_constraint) THEN
740 mol: DO ikind = 1, nkind
741 molecule_kind => molecule_kind_set(ikind)
742 CALL get_molecule_kind(molecule_kind, &
743 ncolv=ncolv, &
744 ng3x3=n3x3con, &
745 ng4x6=n4x6con)
746 DO imol = 1, molecule_kind%nmolecule
747 i = molecule_kind%molecule_list(imol)
748 IF (any(local_molecules%list(ikind)%array == i)) THEN
749 molecule => molecule_set(i)
750 ! Collective Variables
751 DO j = 1, ncolv%ntot
752 lagr(my_index + 1) = molecule%lci%lcolv(j)%lambda
753 my_index = my_index + 1
754 END DO
755 ! 3x3
756 DO j = 1, n3x3con
757 lagr(my_index + 1:my_index + 3) = molecule%lci%lg3x3(j)%lambda(:)
758 my_index = my_index + 3
759 END DO
760 ! 4x6
761 DO j = 1, n4x6con
762 lagr(my_index + 1:my_index + 6) = molecule%lci%lg4x6(j)%lambda(:)
763 my_index = my_index + 6
764 END DO
765 ELSE
766 my_index = my_index + ncolv%ntot + 3*n3x3con + 6*n4x6con
767 END IF
768 END DO
769 END DO mol
770 CALL group%sum(lagr)
771 END IF
772 ! Intermolecular constraints
773 IF (do_ext_constraint) THEN
774 CALL reallocate(lagr, 1, SIZE(lagr) + gci%ntot)
775 ! Collective Variables
776 DO j = 1, gci%ncolv%ntot
777 lagr(my_index + 1) = gci%lcolv(j)%lambda
778 my_index = my_index + 1
779 END DO
780 ! 3x3
781 DO j = 1, gci%ng3x3
782 lagr(my_index + 1:my_index + 3) = gci%lg3x3(j)%lambda(:)
783 my_index = my_index + 3
784 END DO
785 ! 4x6
786 DO j = 1, gci%ng4x6
787 lagr(my_index + 1:my_index + 6) = gci%lg4x6(j)%lambda(:)
788 my_index = my_index + 6
789 END DO
790 END IF
791 IF (log_unit > 0) THEN
792 IF (id_type == "S") THEN
793 label = "Shake Lagrangian Multipliers:"
794 ELSE IF (id_type == "R") THEN
795 label = "Rattle Lagrangian Multipliers:"
796 ELSE
797 cpabort("Only S for Shake or R for Rattle are supported for Lagrangian Multipliers")
798 END IF
799 WRITE (log_unit, fmt='(A,T40,4F15.9)') trim(label), lagr(1:min(4, SIZE(lagr)))
800 DO j = 5, SIZE(lagr), 4
801 WRITE (log_unit, fmt='(T40,4F15.9)') lagr(j:min(j + 3, SIZE(lagr)))
802 END DO
803 END IF
804 DEALLOCATE (lagr)
805 END IF
806 CALL timestop(handle)
807
808 END SUBROUTINE dump_lagrange_mult
809
810! **************************************************************************************************
811!> \brief Dumps convergence info about shake - intramolecular constraint loop
812!> \param log_unit ...
813!> \param i ...
814!> \param ishake_int ...
815!> \param max_sigma ...
816!> \par History
817!> Teodoro Laino [tlaino] 2007 - University of Zurich
818! **************************************************************************************************
819 SUBROUTINE shake_int_info(log_unit, i, ishake_int, max_sigma)
820 INTEGER, INTENT(IN) :: log_unit, i, ishake_int
821 REAL(kind=dp), INTENT(IN) :: max_sigma
822
823 IF (log_unit > 0) THEN
824 ! Dump info if requested
825 WRITE (log_unit, '("SHAKE_INFO|",2X,2(A,I6),A,F15.9)') &
826 "Molecule Nr.:", i, " Nr. Iterations:", ishake_int, " Max. Err.:", max_sigma
827 END IF
828 ! Notify a not converged SHAKE
829 IF (ishake_int > max_shake_iter) THEN
830 CALL cp_warn(__location__, &
831 "Shake NOT converged in "//cp_to_string(max_shake_iter)//" iterations in the "// &
832 "intramolecular constraint loop for Molecule nr. "//cp_to_string(i)// &
833 ". CP2K continues but results could be meaningless. ")
834 END IF
835 END SUBROUTINE shake_int_info
836
837! **************************************************************************************************
838!> \brief Dumps convergence info about shake - intermolecular constraint loop
839!> \param log_unit ...
840!> \param ishake_ext ...
841!> \param max_sigma ...
842!> \par History
843!> Teodoro Laino [tlaino] 2007 - University of Zurich
844! **************************************************************************************************
845 SUBROUTINE shake_ext_info(log_unit, ishake_ext, max_sigma)
846 INTEGER, INTENT(IN) :: log_unit, ishake_ext
847 REAL(kind=dp), INTENT(IN) :: max_sigma
848
849 IF (log_unit > 0) THEN
850 ! Dump info if requested
851 WRITE (log_unit, '("SHAKE_INFO|",2X,A,I6,A,F15.9)') &
852 "External Shake Nr. Iterations:", ishake_ext, &
853 " Max. Err.:", max_sigma
854 END IF
855 ! Notify a not converged SHAKE
856 IF (ishake_ext > max_shake_iter) THEN
857 CALL cp_warn(__location__, &
858 "Shake NOT converged in "//cp_to_string(max_shake_iter)//" iterations in the "// &
859 "intermolecular constraint. CP2K continues but results could be meaningless.")
860 END IF
861 END SUBROUTINE shake_ext_info
862
863! **************************************************************************************************
864!> \brief Dumps convergence info about rattle - intramolecular constraint loop
865!> \param log_unit ...
866!> \param i ...
867!> \param irattle_int ...
868!> \param max_sigma ...
869!> \par History
870!> Teodoro Laino [tlaino] 2007 - University of Zurich
871! **************************************************************************************************
872 SUBROUTINE rattle_int_info(log_unit, i, irattle_int, max_sigma)
873 INTEGER, INTENT(IN) :: log_unit, i, irattle_int
874 REAL(kind=dp), INTENT(IN) :: max_sigma
875
876 IF (log_unit > 0) THEN
877 ! Dump info if requested
878 WRITE (log_unit, '("RATTLE_INFO|",1X,2(A,I6),A,F15.9)') &
879 "Molecule Nr.:", i, " Nr. Iterations:", irattle_int, " Max. Err.:", max_sigma
880 END IF
881 ! Notify a not converged RATTLE
882 IF (irattle_int > max_shake_iter) THEN
883 CALL cp_warn(__location__, &
884 "Rattle NOT converged in "//cp_to_string(max_shake_iter)//" iterations in the "// &
885 "intramolecular constraint loop for Molecule nr. "//cp_to_string(i)// &
886 ". CP2K continues but results could be meaningless.")
887 END IF
888 END SUBROUTINE rattle_int_info
889
890! **************************************************************************************************
891!> \brief Dumps convergence info about rattle - intermolecular constraint loop
892!> \param log_unit ...
893!> \param irattle_ext ...
894!> \param max_sigma ...
895!> \par History
896!> Teodoro Laino [tlaino] 2007 - University of Zurich
897! **************************************************************************************************
898 SUBROUTINE rattle_ext_info(log_unit, irattle_ext, max_sigma)
899 INTEGER, INTENT(IN) :: log_unit, irattle_ext
900 REAL(kind=dp), INTENT(IN) :: max_sigma
901
902 IF (log_unit > 0) THEN
903 ! Dump info if requested
904 WRITE (log_unit, '("RATTLE_INFO|",1X,A,I6,A,F15.9)') &
905 "External Rattle Nr. Iterations:", irattle_ext, &
906 " Max. Err.:", max_sigma
907 END IF
908 ! Notify a not converged RATTLE
909 IF (irattle_ext > max_shake_iter) THEN
910 CALL cp_warn(__location__, &
911 "Rattle NOT converged in "//cp_to_string(max_shake_iter)//" iterations in the "// &
912 "intermolecular constraint. CP2K continues but results could be meaningless.")
913 END IF
914 END SUBROUTINE rattle_ext_info
915
916! **************************************************************************************************
917!> \brief Updates the TARGET of the COLLECTIVE constraints if the growth speed
918!> is different from zero.
919!> \param gci ...
920!> \param local_molecules ...
921!> \param molecule_set ...
922!> \param molecule_kind_set ...
923!> \param dt ...
924!> \param root_section ...
925!> \date 02.2008
926!> \author Teodoro Laino [tlaino] - University of Zurich
927! **************************************************************************************************
928 SUBROUTINE shake_update_targets(gci, local_molecules, molecule_set, &
929 molecule_kind_set, dt, root_section)
930
931 TYPE(global_constraint_type), POINTER :: gci
932 TYPE(distribution_1d_type), POINTER :: local_molecules
933 TYPE(molecule_type), POINTER :: molecule_set(:)
934 TYPE(molecule_kind_type), POINTER :: molecule_kind_set(:)
935 REAL(kind=dp), INTENT(in) :: dt
936 TYPE(section_vals_type), POINTER :: root_section
937
938 CHARACTER(LEN=*), PARAMETER :: routinen = 'shake_update_targets'
939
940 INTEGER :: handle, ikind, nkind
941 LOGICAL :: do_ext_constraint
942 TYPE(section_vals_type), POINTER :: motion_section
943
944 CALL timeset(routinen, handle)
945 cpassert(ASSOCIATED(local_molecules))
946 cpassert(ASSOCIATED(molecule_set))
947 motion_section => section_vals_get_subs_vals(root_section, "MOTION")
948 CALL shake_update_colv_targets(dt, motion_section)
949 nkind = SIZE(molecule_kind_set)
950 do_ext_constraint = (gci%ntot /= 0)
951 ! Intramolecular Constraints
952 mol: DO ikind = 1, nkind
953 IF (ASSOCIATED(molecule_kind_set(ikind)%colv_list)) THEN
954 CALL shake_update_colv_low(molecule_kind_set(ikind)%colv_list, dt, motion_section)
955 END IF
956 END DO mol
957 ! Intermolecular constraints
958 IF (do_ext_constraint) THEN
959 ! Collective Variables
960 IF (gci%ncolv%ntot /= 0) CALL shake_update_colv_ext(gci, dt, motion_section)
961 END IF
962 CALL timestop(handle)
963 END SUBROUTINE shake_update_targets
964
965END 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:120
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:233
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:358
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:478
constraint_clv::shake_update_colv_targets
subroutine, public shake_update_colv_targets(dt, motion_section)
Real Shake subroutine - Low Level - for updating the TARGET value.
Definition constraint_clv.F:594
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:326
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:280
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:187
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:389
constraint_clv::shake_update_colv_low
subroutine, public shake_update_colv_low(colv_list, dt, motion_section, initialize)
Cache the actual target rate, including a partially clamped interval.
Definition constraint_clv.F:653
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:433
constraint_clv::check_colv_int
subroutine, public check_colv_int(molecule, particle_set, cell, max_sigma, pos, vel, rmat, veps)
Evaluate position or velocity residuals of local collective variables.
Definition constraint_clv.F:66
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:242
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:527
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:102
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:371
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:930
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:105
input_constants::npt_ia_ensemble
integer, parameter, public npt_ia_ensemble
Definition input_constants.F:105
input_constants::npt_f_ensemble
integer, parameter, public npt_f_ensemble
Definition input_constants.F:105
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:27
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:518
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:666
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:398
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:179
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:768
molecule_kind_types::molecule_kind_type
Definition molecule_kind_types.F:153
molecule_types::global_constraint_type
Definition molecule_types.F:134
molecule_types::molecule_type
Definition molecule_types.F:160
particle_types::particle_type
Definition particle_types.F:35
simpar_types::simpar_type
Simulation parameter type for molecular dynamics.
Definition simpar_types.F:30