(git:b195825)
constraint_clv.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 !> \brief Module that handles the COLLECTIVE constraints
10 !> \par History
11 !> none
12 !> \author Teodoro Laino [tlaino]
13 ! **************************************************************************************************
14 MODULE constraint_clv
15  USE cell_types, ONLY: cell_type
16  USE colvar_methods, ONLY: colvar_eval_mol_f
17  USE colvar_types, ONLY: colvar_type,&
18  diff_colvar
19  USE input_section_types, ONLY: section_vals_get,&
20  section_vals_get_subs_vals,&
21  section_vals_type,&
22  section_vals_val_get,&
23  section_vals_val_set
24  USE kinds, ONLY: dp
25  USE molecule_kind_types, ONLY: colvar_constraint_type,&
26  fixd_constraint_type,&
27  get_molecule_kind,&
28  molecule_kind_type
29  USE molecule_types, ONLY: get_molecule,&
30  global_constraint_type,&
31  local_colvar_constraint_type,&
32  molecule_type
33  USE particle_types, ONLY: particle_type
34 #include "./base/base_uses.f90"
35 
36  IMPLICIT NONE
37 
38  PRIVATE
39  PUBLIC :: shake_roll_colv_int, &
40  rattle_roll_colv_int, &
41  shake_colv_int, &
42  rattle_colv_int, &
43  shake_roll_colv_ext, &
44  rattle_roll_colv_ext, &
45  shake_colv_ext, &
46  rattle_colv_ext, &
47  shake_update_colv_int, &
48  shake_update_colv_ext
49 
50  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'constraint_clv'
51 
52 CONTAINS
53 
54 ! **************************************************************************************************
55 !> \brief Intramolecular subroutine
56 !> shake_colv algorithm for collective variables constraints
57 !> updates the multiplier one molecule type at a time
58 !> \param molecule ...
59 !> \param particle_set ...
60 !> \param pos ...
61 !> \param vel ...
62 !> \param dt ...
63 !> \param ishake ...
64 !> \param cell ...
65 !> \param imass ...
66 !> \param max_sigma ...
67 !> \par History
68 !> none
69 !> \author Teodoro Laino [tlaino]
70 ! **************************************************************************************************
71  SUBROUTINE shake_colv_int(molecule, particle_set, pos, vel, dt, ishake, &
72  cell, imass, max_sigma)
73 
74  TYPE(molecule_type), POINTER :: molecule
75  TYPE(particle_type), POINTER :: particle_set(:)
76  REAL(kind=dp), INTENT(INOUT) :: pos(:, :), vel(:, :)
77  REAL(kind=dp), INTENT(in) :: dt
78  INTEGER, INTENT(IN) :: ishake
79  TYPE(cell_type), POINTER :: cell
80  REAL(kind=dp), DIMENSION(:) :: imass
81  REAL(kind=dp), INTENT(INOUT) :: max_sigma
82 
83  TYPE(colvar_constraint_type), POINTER :: colv_list(:)
84  TYPE(fixd_constraint_type), DIMENSION(:), POINTER :: fixd_list
85  TYPE(local_colvar_constraint_type), POINTER :: lcolv(:)
86  TYPE(molecule_kind_type), POINTER :: molecule_kind
87 
88  NULLIFY (fixd_list)
89  molecule_kind => molecule%molecule_kind
90  CALL get_molecule_kind(molecule_kind, colv_list=colv_list, fixd_list=fixd_list)
91  CALL get_molecule(molecule, lcolv=lcolv)
92  ! Real Shake
93  CALL shake_colv_low(fixd_list, colv_list, lcolv, &
94  particle_set, pos, vel, dt, ishake, cell, imass, max_sigma)
95 
96  END SUBROUTINE shake_colv_int
97 
98 ! **************************************************************************************************
99 !> \brief Intramolecular subroutine for updating the TARGET value of collective
100 !> constraints
101 !> \param molecule ...
102 !> \param dt ...
103 !> \param motion_section ...
104 !> \author Teodoro Laino [tlaino] - University of Zurich
105 ! **************************************************************************************************
106  SUBROUTINE shake_update_colv_int(molecule, dt, motion_section)
107 
108  TYPE(molecule_type), POINTER :: molecule
109  REAL(kind=dp), INTENT(in) :: dt
110  TYPE(section_vals_type), POINTER :: motion_section
111 
112  TYPE(colvar_constraint_type), POINTER :: colv_list(:)
113  TYPE(molecule_kind_type), POINTER :: molecule_kind
114 
115  molecule_kind => molecule%molecule_kind
116  CALL get_molecule_kind(molecule_kind, colv_list=colv_list)
117  ! Real update of the Shake target
118  CALL shake_update_colv_low(colv_list, dt, motion_section)
119 
120  END SUBROUTINE shake_update_colv_int
121 
122 ! **************************************************************************************************
123 !> \brief Intramolecular subroutine
124 !> rattle algorithm for collective variables constraints
125 !> updates the multiplier one molecule type at a time
126 !> \param molecule ...
127 !> \param particle_set ...
128 !> \param vel ...
129 !> \param dt ...
130 !> \param irattle ...
131 !> \param cell ...
132 !> \param imass ...
133 !> \param max_sigma ...
134 !> \par History
135 !> none
136 !> \author Teodoro Laino [tlaino]
137 ! **************************************************************************************************
138  SUBROUTINE rattle_colv_int(molecule, particle_set, vel, dt, irattle, &
139  cell, imass, max_sigma)
140 
141  TYPE(molecule_type), POINTER :: molecule
142  TYPE(particle_type), POINTER :: particle_set(:)
143  REAL(kind=dp), INTENT(INOUT) :: vel(:, :)
144  REAL(kind=dp), INTENT(in) :: dt
145  INTEGER, INTENT(IN) :: irattle
146  TYPE(cell_type), POINTER :: cell
147  REAL(kind=dp), DIMENSION(:) :: imass
148  REAL(kind=dp), INTENT(INOUT) :: max_sigma
149 
150  TYPE(colvar_constraint_type), POINTER :: colv_list(:)
151  TYPE(fixd_constraint_type), DIMENSION(:), POINTER :: fixd_list
152  TYPE(local_colvar_constraint_type), POINTER :: lcolv(:)
153  TYPE(molecule_kind_type), POINTER :: molecule_kind
154 
155  NULLIFY (fixd_list)
156  molecule_kind => molecule%molecule_kind
157  CALL get_molecule_kind(molecule_kind, colv_list=colv_list, fixd_list=fixd_list)
158  CALL get_molecule(molecule, lcolv=lcolv)
159  ! Real Rattle
160  CALL rattle_colv_low(fixd_list, colv_list, lcolv, &
161  particle_set, vel, dt, irattle, cell, imass, max_sigma)
162 
163  END SUBROUTINE rattle_colv_int
164 
165 ! **************************************************************************************************
166 !> \brief Intramolecular subroutine
167 !> shake algorithm (box allowed to change) for collective variables constraints
168 !> updates the multiplier one molecule type at a time
169 !> \param molecule ...
170 !> \param particle_set ...
171 !> \param pos ...
172 !> \param vel ...
173 !> \param r_shake ...
174 !> \param v_shake ...
175 !> \param dt ...
176 !> \param ishake ...
177 !> \param cell ...
178 !> \param imass ...
179 !> \param max_sigma ...
180 !> \par History
181 !> none
182 !> \author Teodoro Laino [tlaino]
183 ! **************************************************************************************************
184  SUBROUTINE shake_roll_colv_int(molecule, particle_set, pos, vel, r_shake, v_shake, &
185  dt, ishake, cell, imass, max_sigma)
186 
187  TYPE(molecule_type), POINTER :: molecule
188  TYPE(particle_type), POINTER :: particle_set(:)
189  REAL(kind=dp), INTENT(INOUT) :: pos(:, :), vel(:, :)
190  REAL(kind=dp), DIMENSION(:, :), INTENT(IN) :: r_shake, v_shake
191  REAL(kind=dp), INTENT(in) :: dt
192  INTEGER, INTENT(in) :: ishake
193  TYPE(cell_type), POINTER :: cell
194  REAL(kind=dp), DIMENSION(:) :: imass
195  REAL(kind=dp), INTENT(INOUT) :: max_sigma
196 
197  TYPE(colvar_constraint_type), POINTER :: colv_list(:)
198  TYPE(fixd_constraint_type), DIMENSION(:), POINTER :: fixd_list
199  TYPE(local_colvar_constraint_type), POINTER :: lcolv(:)
200  TYPE(molecule_kind_type), POINTER :: molecule_kind
201 
202  NULLIFY (fixd_list)
203  molecule_kind => molecule%molecule_kind
204  CALL get_molecule_kind(molecule_kind, colv_list=colv_list, fixd_list=fixd_list)
205  CALL get_molecule(molecule, lcolv=lcolv)
206  ! Real Shake
207  CALL shake_roll_colv_low(fixd_list, colv_list, lcolv, &
208  particle_set, pos, vel, r_shake, v_shake, dt, ishake, cell, &
209  imass, max_sigma)
210 
211  END SUBROUTINE shake_roll_colv_int
212 
213 ! **************************************************************************************************
214 !> \brief Intramolecular subroutine
215 !> rattle algorithm (box allowed to change) for collective variables constraints
216 !> updates the multiplier one molecule type at a time
217 !> \param molecule ...
218 !> \param particle_set ...
219 !> \param vel ...
220 !> \param r_rattle ...
221 !> \param dt ...
222 !> \param irattle ...
223 !> \param veps ...
224 !> \param cell ...
225 !> \param imass ...
226 !> \param max_sigma ...
227 !> \par History
228 !> none
229 !> \author Teodoro Laino [tlaino]
230 ! **************************************************************************************************
231  SUBROUTINE rattle_roll_colv_int(molecule, particle_set, vel, r_rattle, &
232  dt, irattle, veps, cell, imass, max_sigma)
233 
234  TYPE(molecule_type), POINTER :: molecule
235  TYPE(particle_type), POINTER :: particle_set(:)
236  REAL(kind=dp), INTENT(INOUT) :: vel(:, :)
237  REAL(kind=dp), INTENT(IN) :: r_rattle(:, :), dt
238  INTEGER, INTENT(in) :: irattle
239  REAL(kind=dp), INTENT(IN) :: veps(:, :)
240  TYPE(cell_type), POINTER :: cell
241  REAL(kind=dp), DIMENSION(:) :: imass
242  REAL(kind=dp), INTENT(INOUT) :: max_sigma
243 
244  TYPE(colvar_constraint_type), POINTER :: colv_list(:)
245  TYPE(fixd_constraint_type), DIMENSION(:), POINTER :: fixd_list
246  TYPE(local_colvar_constraint_type), POINTER :: lcolv(:)
247  TYPE(molecule_kind_type), POINTER :: molecule_kind
248 
249  NULLIFY (fixd_list)
250  molecule_kind => molecule%molecule_kind
251  CALL get_molecule_kind(molecule_kind, colv_list=colv_list, fixd_list=fixd_list)
252  CALL get_molecule(molecule, lcolv=lcolv)
253  ! Real Rattle
254  CALL rattle_roll_colv_low(fixd_list, colv_list, lcolv, &
255  particle_set, vel, r_rattle, dt, irattle, veps, cell, &
256  imass, max_sigma)
257 
258  END SUBROUTINE rattle_roll_colv_int
259 
260 ! **************************************************************************************************
261 !> \brief Intermolecular subroutine
262 !> shake_colv algorithm for collective variables constraints
263 !> updates the multiplier one molecule type at a time
264 !> \param gci ...
265 !> \param particle_set ...
266 !> \param pos ...
267 !> \param vel ...
268 !> \param dt ...
269 !> \param ishake ...
270 !> \param cell ...
271 !> \param imass ...
272 !> \param max_sigma ...
273 !> \par History
274 !> none
275 !> \author Teodoro Laino [tlaino]
276 ! **************************************************************************************************
277  SUBROUTINE shake_colv_ext(gci, particle_set, pos, vel, dt, ishake, &
278  cell, imass, max_sigma)
279 
280  TYPE(global_constraint_type), POINTER :: gci
281  TYPE(particle_type), POINTER :: particle_set(:)
282  REAL(kind=dp), INTENT(INOUT) :: pos(:, :), vel(:, :)
283  REAL(kind=dp), INTENT(in) :: dt
284  INTEGER, INTENT(IN) :: ishake
285  TYPE(cell_type), POINTER :: cell
286  REAL(kind=dp), DIMENSION(:) :: imass
287  REAL(kind=dp), INTENT(INOUT) :: max_sigma
288 
289  TYPE(colvar_constraint_type), POINTER :: colv_list(:)
290  TYPE(fixd_constraint_type), DIMENSION(:), POINTER :: fixd_list
291  TYPE(local_colvar_constraint_type), POINTER :: lcolv(:)
292 
293  colv_list => gci%colv_list
294  fixd_list => gci%fixd_list
295  lcolv => gci%lcolv
296  ! Real Shake
297  CALL shake_colv_low(fixd_list, colv_list, lcolv, &
298  particle_set, pos, vel, dt, ishake, cell, imass, max_sigma)
299 
300  END SUBROUTINE shake_colv_ext
301 
302 ! **************************************************************************************************
303 !> \brief Intermolecular subroutine for updating the TARGET value for collective
304 !> constraints
305 !> \param gci ...
306 !> \param dt ...
307 !> \param motion_section ...
308 !> \author Teodoro Laino [tlaino]
309 ! **************************************************************************************************
310  SUBROUTINE shake_update_colv_ext(gci, dt, motion_section)
311 
312  TYPE(global_constraint_type), POINTER :: gci
313  REAL(kind=dp), INTENT(in) :: dt
314  TYPE(section_vals_type), POINTER :: motion_section
315 
316  TYPE(colvar_constraint_type), POINTER :: colv_list(:)
317 
318  colv_list => gci%colv_list
319  ! Real update of the Shake target
320  CALL shake_update_colv_low(colv_list, dt, motion_section)
321 
322  END SUBROUTINE shake_update_colv_ext
323 
324 ! **************************************************************************************************
325 !> \brief Intermolecular subroutine
326 !> rattle algorithm for collective variables constraints
327 !> updates the multiplier one molecule type at a time
328 !> \param gci ...
329 !> \param particle_set ...
330 !> \param vel ...
331 !> \param dt ...
332 !> \param irattle ...
333 !> \param cell ...
334 !> \param imass ...
335 !> \param max_sigma ...
336 !> \par History
337 !> none
338 !> \author Teodoro Laino [tlaino]
339 ! **************************************************************************************************
340  SUBROUTINE rattle_colv_ext(gci, particle_set, vel, dt, irattle, &
341  cell, imass, max_sigma)
342 
343  TYPE(global_constraint_type), POINTER :: gci
344  TYPE(particle_type), POINTER :: particle_set(:)
345  REAL(kind=dp), INTENT(INOUT) :: vel(:, :)
346  REAL(kind=dp), INTENT(in) :: dt
347  INTEGER, INTENT(IN) :: irattle
348  TYPE(cell_type), POINTER :: cell
349  REAL(kind=dp), DIMENSION(:) :: imass
350  REAL(kind=dp), INTENT(INOUT) :: max_sigma
351 
352  TYPE(colvar_constraint_type), POINTER :: colv_list(:)
353  TYPE(fixd_constraint_type), DIMENSION(:), POINTER :: fixd_list
354  TYPE(local_colvar_constraint_type), POINTER :: lcolv(:)
355 
356  colv_list => gci%colv_list
357  fixd_list => gci%fixd_list
358  lcolv => gci%lcolv
359  ! Real Rattle
360  CALL rattle_colv_low(fixd_list, colv_list, lcolv, &
361  particle_set, vel, dt, irattle, cell, imass, max_sigma)
362 
363  END SUBROUTINE rattle_colv_ext
364 
365 ! **************************************************************************************************
366 !> \brief Intermolecular subroutine
367 !> shake algorithm (box allowed to change) for collective variables constraints
368 !> updates the multiplier one molecule type at a time
369 !> \param gci ...
370 !> \param particle_set ...
371 !> \param pos ...
372 !> \param vel ...
373 !> \param r_shake ...
374 !> \param v_shake ...
375 !> \param dt ...
376 !> \param ishake ...
377 !> \param cell ...
378 !> \param imass ...
379 !> \param max_sigma ...
380 !> \par History
381 !> none
382 !> \author Teodoro Laino [tlaino]
383 ! **************************************************************************************************
384  SUBROUTINE shake_roll_colv_ext(gci, particle_set, pos, vel, r_shake, v_shake, &
385  dt, ishake, cell, imass, max_sigma)
386 
387  TYPE(global_constraint_type), POINTER :: gci
388  TYPE(particle_type), POINTER :: particle_set(:)
389  REAL(kind=dp), INTENT(INOUT) :: pos(:, :), vel(:, :)
390  REAL(kind=dp), DIMENSION(:, :), INTENT(IN) :: r_shake, v_shake
391  REAL(kind=dp), INTENT(in) :: dt
392  INTEGER, INTENT(in) :: ishake
393  TYPE(cell_type), POINTER :: cell
394  REAL(kind=dp), DIMENSION(:) :: imass
395  REAL(kind=dp), INTENT(INOUT) :: max_sigma
396 
397  TYPE(colvar_constraint_type), POINTER :: colv_list(:)
398  TYPE(fixd_constraint_type), DIMENSION(:), POINTER :: fixd_list
399  TYPE(local_colvar_constraint_type), POINTER :: lcolv(:)
400 
401  colv_list => gci%colv_list
402  fixd_list => gci%fixd_list
403  lcolv => gci%lcolv
404  ! Real Shake
405  CALL shake_roll_colv_low(fixd_list, colv_list, lcolv, &
406  particle_set, pos, vel, r_shake, v_shake, dt, ishake, cell, &
407  imass, max_sigma)
408 
409  END SUBROUTINE shake_roll_colv_ext
410 
411 ! **************************************************************************************************
412 !> \brief Intermolecular subroutine
413 !> rattle algorithm (box allowed to change) for collective variables constraints
414 !> updates the multiplier one molecule type at a time
415 !> \param gci ...
416 !> \param particle_set ...
417 !> \param vel ...
418 !> \param r_rattle ...
419 !> \param dt ...
420 !> \param irattle ...
421 !> \param veps ...
422 !> \param cell ...
423 !> \param imass ...
424 !> \param max_sigma ...
425 !> \par History
426 !> none
427 !> \author Teodoro Laino [tlaino]
428 ! **************************************************************************************************
429  SUBROUTINE rattle_roll_colv_ext(gci, particle_set, vel, r_rattle, &
430  dt, irattle, veps, cell, imass, max_sigma)
431 
432  TYPE(global_constraint_type), POINTER :: gci
433  TYPE(particle_type), POINTER :: particle_set(:)
434  REAL(kind=dp), INTENT(INOUT) :: vel(:, :)
435  REAL(kind=dp), INTENT(IN) :: r_rattle(:, :), dt
436  INTEGER, INTENT(in) :: irattle
437  REAL(kind=dp), INTENT(IN) :: veps(:, :)
438  TYPE(cell_type), POINTER :: cell
439  REAL(kind=dp), DIMENSION(:) :: imass
440  REAL(kind=dp), INTENT(INOUT) :: max_sigma
441 
442  TYPE(colvar_constraint_type), POINTER :: colv_list(:)
443  TYPE(fixd_constraint_type), DIMENSION(:), POINTER :: fixd_list
444  TYPE(local_colvar_constraint_type), POINTER :: lcolv(:)
445 
446  colv_list => gci%colv_list
447  fixd_list => gci%fixd_list
448  lcolv => gci%lcolv
449  ! Real Rattle
450  CALL rattle_roll_colv_low(fixd_list, colv_list, lcolv, &
451  particle_set, vel, r_rattle, dt, irattle, veps, cell, &
452  imass, max_sigma)
453 
454  END SUBROUTINE rattle_roll_colv_ext
455 
456 ! **************************************************************************************************
457 !> \brief Real Shake subroutine - Low Level
458 !> shake_colv algorithm for collective variables constraints
459 !> updates the multiplier one molecule type at a time
460 !> \param fixd_list ...
461 !> \param colv_list ...
462 !> \param lcolv ...
463 !> \param particle_set ...
464 !> \param pos ...
465 !> \param vel ...
466 !> \param dt ...
467 !> \param ishake ...
468 !> \param cell ...
469 !> \param imass ...
470 !> \param max_sigma ...
471 !> \par History
472 !> none
473 !> \author Teodoro Laino [tlaino]
474 ! **************************************************************************************************
475  SUBROUTINE shake_colv_low(fixd_list, colv_list, lcolv, &
476  particle_set, pos, vel, dt, ishake, cell, imass, max_sigma)
477  TYPE(fixd_constraint_type), DIMENSION(:), POINTER :: fixd_list
478  TYPE(colvar_constraint_type), POINTER :: colv_list(:)
479  TYPE(local_colvar_constraint_type), POINTER :: lcolv(:)
480  TYPE(particle_type), POINTER :: particle_set(:)
481  REAL(kind=dp), INTENT(INOUT) :: pos(:, :), vel(:, :)
482  REAL(kind=dp), INTENT(in) :: dt
483  INTEGER, INTENT(IN) :: ishake
484  TYPE(cell_type), POINTER :: cell
485  REAL(kind=dp), DIMENSION(:) :: imass
486  REAL(kind=dp), INTENT(INOUT) :: max_sigma
487 
488  INTEGER :: iconst
489  REAL(kind=dp) :: del_lam, dtby2, dtsqby2, fdotf_sum
490 
491  dtsqby2 = dt*dt*.5_dp
492  dtby2 = dt*.5_dp
493  IF (ishake == 1) THEN
494  DO iconst = 1, SIZE(colv_list)
495  IF (colv_list(iconst)%restraint%active) cycle
496  ! Update positions
497  CALL update_con_colv(pos, dtsqby2, lcolv(iconst), &
498  lambda=lcolv(iconst)%lambda, &
499  imass=imass)
500  ! Update velocities
501  CALL update_con_colv(vel, dtby2, lcolv(iconst), &
502  lambda=lcolv(iconst)%lambda, &
503  imass=imass)
504  END DO
505  ELSE
506  DO iconst = 1, SIZE(colv_list)
507  IF (colv_list(iconst)%restraint%active) cycle
508  ! Update colvar
509  CALL colvar_eval_mol_f(lcolv(iconst)%colvar, cell, particles=particle_set, &
510  pos=pos, fixd_list=fixd_list)
511  lcolv(iconst)%sigma = diff_colvar(lcolv(iconst)%colvar, &
512  colv_list(iconst)%expected_value)
513  fdotf_sum = eval_jac_colvar(lcolv(iconst)%colvar, &
514  lcolv(iconst)%colvar_old, imass=imass)
515  del_lam = 2.0_dp*lcolv(iconst)%sigma/(dt*dt*fdotf_sum)
516  lcolv(iconst)%lambda = lcolv(iconst)%lambda + del_lam
517 
518  ! Update positions
519  CALL update_con_colv(pos, dtsqby2, lcolv(iconst), &
520  lambda=del_lam, &
521  imass=imass)
522  ! Update velocities
523  CALL update_con_colv(vel, dtby2, lcolv(iconst), &
524  lambda=del_lam, &
525  imass=imass)
526  END DO
527  END IF
528  ! computing the constraint and value of tolerance
529  DO iconst = 1, SIZE(colv_list)
530  IF (colv_list(iconst)%restraint%active) cycle
531  CALL colvar_eval_mol_f(lcolv(iconst)%colvar, cell, particles=particle_set, &
532  pos=pos, fixd_list=fixd_list)
533  lcolv(iconst)%sigma = diff_colvar(lcolv(iconst)%colvar, &
534  colv_list(iconst)%expected_value)
535  max_sigma = max(abs(lcolv(iconst)%sigma), max_sigma)
536  END DO
537  END SUBROUTINE shake_colv_low
538 
539 ! **************************************************************************************************
540 !> \brief Real Shake subroutine - Low Level - for updating the TARGET value
541 !> \param colv_list ...
542 !> \param dt ...
543 !> \param motion_section ...
544 !> \date 02.2008
545 !> \author Teodoro Laino [tlaino] - University of Zurich
546 ! **************************************************************************************************
547  SUBROUTINE shake_update_colv_low(colv_list, dt, motion_section)
548  TYPE(colvar_constraint_type), POINTER :: colv_list(:)
549  REAL(kind=dp), INTENT(in) :: dt
550  TYPE(section_vals_type), POINTER :: motion_section
551 
552  INTEGER :: iconst, irep, n_rep
553  LOGICAL :: do_update_colvar, explicit
554  REAL(kind=dp) :: clv_target, limit, new_clv_target, value
555  TYPE(section_vals_type), POINTER :: collective_sections
556 
557 ! Update globally for restart
558 
559  collective_sections => section_vals_get_subs_vals(motion_section, "CONSTRAINT%COLLECTIVE")
560  CALL section_vals_get(collective_sections, n_repetition=n_rep)
561  IF (n_rep /= 0) THEN
562  DO irep = 1, n_rep
563  CALL section_vals_val_get(collective_sections, "TARGET_GROWTH", r_val=value, &
564  i_rep_section=irep)
565  IF (value /= 0.0_dp) THEN
566  CALL section_vals_val_get(collective_sections, "TARGET", r_val=clv_target, &
567  i_rep_section=irep)
568  new_clv_target = clv_target + value*dt
569  ! Check limits..
570  CALL section_vals_val_get(collective_sections, "TARGET_LIMIT", explicit=explicit, &
571  i_rep_section=irep)
572  do_update_colvar = .true.
573  IF (explicit) THEN
574  CALL section_vals_val_get(collective_sections, "TARGET_LIMIT", r_val=limit, &
575  i_rep_section=irep)
576  IF (value > 0.0_dp) THEN
577  IF (clv_target == limit) THEN
578  do_update_colvar = .false.
579  ELSE IF (new_clv_target >= limit) THEN
580  new_clv_target = limit
581  END IF
582  ELSE
583  IF (clv_target == limit) THEN
584  do_update_colvar = .false.
585  ELSE IF (new_clv_target <= limit) THEN
586  new_clv_target = limit
587  END IF
588  END IF
589  END IF
590  IF (do_update_colvar) THEN
591  CALL section_vals_val_set(collective_sections, "TARGET", r_val=new_clv_target, &
592  i_rep_section=irep)
593  END IF
594  END IF
595  END DO
596  END IF
597 
598  ! Update locally the value to each processor
599  DO iconst = 1, SIZE(colv_list)
600  ! Update local to each processor
601  IF (colv_list(iconst)%expected_value_growth_speed == 0.0_dp) cycle
602  CALL section_vals_val_get(collective_sections, "TARGET", &
603  r_val=colv_list(iconst)%expected_value, &
604  i_rep_section=colv_list(iconst)%inp_seq_num)
605  END DO
606 
607  END SUBROUTINE shake_update_colv_low
608 
609 ! **************************************************************************************************
610 !> \brief Real Rattle - Low Level
611 !> rattle algorithm for collective variables constraints
612 !> updates the multiplier one molecule type at a time
613 !> \param fixd_list ...
614 !> \param colv_list ...
615 !> \param lcolv ...
616 !> \param particle_set ...
617 !> \param vel ...
618 !> \param dt ...
619 !> \param irattle ...
620 !> \param cell ...
621 !> \param imass ...
622 !> \param max_sigma ...
623 !> \par History
624 !> none
625 !> \author Teodoro Laino [tlaino]
626 ! **************************************************************************************************
627  SUBROUTINE rattle_colv_low(fixd_list, colv_list, lcolv, &
628  particle_set, vel, dt, irattle, cell, imass, max_sigma)
629 
630  TYPE(fixd_constraint_type), DIMENSION(:), POINTER :: fixd_list
631  TYPE(colvar_constraint_type), POINTER :: colv_list(:)
632  TYPE(local_colvar_constraint_type), POINTER :: lcolv(:)
633  TYPE(particle_type), POINTER :: particle_set(:)
634  REAL(kind=dp), INTENT(INOUT) :: vel(:, :)
635  REAL(kind=dp), INTENT(in) :: dt
636  INTEGER, INTENT(IN) :: irattle
637  TYPE(cell_type), POINTER :: cell
638  REAL(kind=dp), DIMENSION(:) :: imass
639  REAL(kind=dp), INTENT(INOUT) :: max_sigma
640 
641  INTEGER :: iconst
642  REAL(kind=dp) :: del_lam, dtby2, fdotf_sum
643 
644  dtby2 = dt*.5_dp
645  IF (irattle == 1) THEN
646  DO iconst = 1, SIZE(colv_list)
647  IF (colv_list(iconst)%restraint%active) cycle
648  ! Update colvar_old
649  CALL colvar_eval_mol_f(lcolv(iconst)%colvar_old, cell, &
650  particles=particle_set, fixd_list=fixd_list)
651  ! Update velocities
652  CALL update_con_colv(vel, dtby2, lcolv(iconst), &
653  lambda=lcolv(iconst)%lambda, &
654  imass=imass)
655  END DO
656  ELSE
657  DO iconst = 1, SIZE(colv_list)
658  IF (colv_list(iconst)%restraint%active) cycle
659  lcolv(iconst)%sigma = rattle_con_eval(lcolv(iconst)%colvar_old, vel)
660  fdotf_sum = eval_jac_colvar(lcolv(iconst)%colvar_old, &
661  lcolv(iconst)%colvar_old, imass=imass)
662  del_lam = 2.0_dp*lcolv(iconst)%sigma/(dt*fdotf_sum)
663  lcolv(iconst)%lambda = lcolv(iconst)%lambda + del_lam
664 
665  ! Update velocities
666  CALL update_con_colv(vel, dtby2, lcolv(iconst), &
667  lambda=del_lam, &
668  imass=imass)
669  END DO
670  END IF
671 
672  DO iconst = 1, SIZE(colv_list)
673  IF (colv_list(iconst)%restraint%active) cycle
674  lcolv(iconst)%sigma = rattle_con_eval(lcolv(iconst)%colvar_old, vel)
675  max_sigma = max(abs(lcolv(iconst)%sigma), max_sigma)
676  END DO
677 
678  END SUBROUTINE rattle_colv_low
679 
680 ! **************************************************************************************************
681 !> \brief Real shake_roll - Low Level
682 !> shake algorithm (box allowed to change) for collective variables constraints
683 !> updates the multiplier one molecule type at a time
684 !> \param fixd_list ...
685 !> \param colv_list ...
686 !> \param lcolv ...
687 !> \param particle_set ...
688 !> \param pos ...
689 !> \param vel ...
690 !> \param r_shake ...
691 !> \param v_shake ...
692 !> \param dt ...
693 !> \param ishake ...
694 !> \param cell ...
695 !> \param imass ...
696 !> \param max_sigma ...
697 !> \par History
698 !> none
699 !> \author Teodoro Laino [tlaino]
700 ! **************************************************************************************************
701  SUBROUTINE shake_roll_colv_low(fixd_list, colv_list, lcolv, &
702  particle_set, pos, vel, r_shake, v_shake, dt, ishake, cell, &
703  imass, max_sigma)
704 
705  TYPE(fixd_constraint_type), DIMENSION(:), POINTER :: fixd_list
706  TYPE(colvar_constraint_type), POINTER :: colv_list(:)
707  TYPE(local_colvar_constraint_type), POINTER :: lcolv(:)
708  TYPE(particle_type), POINTER :: particle_set(:)
709  REAL(kind=dp), INTENT(INOUT) :: pos(:, :), vel(:, :)
710  REAL(kind=dp), DIMENSION(:, :), INTENT(IN) :: r_shake, v_shake
711  REAL(kind=dp), INTENT(in) :: dt
712  INTEGER, INTENT(in) :: ishake
713  TYPE(cell_type), POINTER :: cell
714  REAL(kind=dp), DIMENSION(:) :: imass
715  REAL(kind=dp), INTENT(INOUT) :: max_sigma
716 
717  INTEGER :: iconst
718  REAL(kind=dp) :: del_lam, dtby2, dtsqby2, fdotf_sum
719 
720  dtsqby2 = dt*dt*.5_dp
721  dtby2 = dt*.5_dp
722  IF (ishake == 1) THEN
723  DO iconst = 1, SIZE(colv_list)
724  IF (colv_list(iconst)%restraint%active) cycle
725  ! Update positions
726  CALL update_con_colv(pos, dtsqby2, lcolv(iconst), &
727  lambda=lcolv(iconst)%lambda, &
728  roll=.true., rmat=r_shake, imass=imass)
729  ! Update velocities
730  CALL update_con_colv(vel, dtby2, lcolv(iconst), &
731  lambda=lcolv(iconst)%lambda, &
732  roll=.true., rmat=v_shake, imass=imass)
733  END DO
734  ELSE
735  DO iconst = 1, SIZE(colv_list)
736  IF (colv_list(iconst)%restraint%active) cycle
737  ! Update colvar
738  CALL colvar_eval_mol_f(lcolv(iconst)%colvar, cell, particles=particle_set, &
739  pos=pos, fixd_list=fixd_list)
740  lcolv(iconst)%sigma = diff_colvar(lcolv(iconst)%colvar, &
741  colv_list(iconst)%expected_value)
742  fdotf_sum = eval_jac_colvar(lcolv(iconst)%colvar, &
743  lcolv(iconst)%colvar_old, roll=.true., rmat=r_shake, &
744  imass=imass)
745  del_lam = 2.0_dp*lcolv(iconst)%sigma/(dt*dt*fdotf_sum)
746  lcolv(iconst)%lambda = lcolv(iconst)%lambda + del_lam
747 
748  ! Update positions
749  CALL update_con_colv(pos, dtsqby2, lcolv(iconst), &
750  lambda=del_lam, &
751  roll=.true., rmat=r_shake, imass=imass)
752  ! Update velocities
753  CALL update_con_colv(vel, dtby2, lcolv(iconst), &
754  lambda=del_lam, &
755  roll=.true., rmat=v_shake, imass=imass)
756  END DO
757  END IF
758  ! computing the constraint and value of tolerance
759  DO iconst = 1, SIZE(colv_list)
760  IF (colv_list(iconst)%restraint%active) cycle
761  CALL colvar_eval_mol_f(lcolv(iconst)%colvar, cell, particles=particle_set, &
762  pos=pos, fixd_list=fixd_list)
763  lcolv(iconst)%sigma = diff_colvar(lcolv(iconst)%colvar, &
764  colv_list(iconst)%expected_value)
765  max_sigma = max(abs(lcolv(iconst)%sigma), max_sigma)
766  END DO
767 
768  END SUBROUTINE shake_roll_colv_low
769 
770 ! **************************************************************************************************
771 !> \brief Real Rattle_roll - Low Level
772 !> rattle algorithm (box allowed to change) for collective variables constraints
773 !> updates the multiplier one molecule type at a time
774 !> \param fixd_list ...
775 !> \param colv_list ...
776 !> \param lcolv ...
777 !> \param particle_set ...
778 !> \param vel ...
779 !> \param r_rattle ...
780 !> \param dt ...
781 !> \param irattle ...
782 !> \param veps ...
783 !> \param cell ...
784 !> \param imass ...
785 !> \param max_sigma ...
786 !> \par History
787 !> none
788 !> \author Teodoro Laino [tlaino]
789 ! **************************************************************************************************
790  SUBROUTINE rattle_roll_colv_low(fixd_list, colv_list, lcolv, &
791  particle_set, vel, r_rattle, dt, irattle, veps, cell, &
792  imass, max_sigma)
793 
794  TYPE(fixd_constraint_type), DIMENSION(:), POINTER :: fixd_list
795  TYPE(colvar_constraint_type), POINTER :: colv_list(:)
796  TYPE(local_colvar_constraint_type), POINTER :: lcolv(:)
797  TYPE(particle_type), POINTER :: particle_set(:)
798  REAL(kind=dp), INTENT(INOUT) :: vel(:, :)
799  REAL(kind=dp), INTENT(IN) :: r_rattle(:, :), dt
800  INTEGER, INTENT(in) :: irattle
801  REAL(kind=dp), INTENT(IN) :: veps(:, :)
802  TYPE(cell_type), POINTER :: cell
803  REAL(kind=dp), DIMENSION(:) :: imass
804  REAL(kind=dp), INTENT(INOUT) :: max_sigma
805 
806  INTEGER :: iconst
807  REAL(kind=dp) :: del_lam, dtby2, fdotf_sum
808 
809  dtby2 = dt*.5_dp
810  IF (irattle == 1) THEN
811  DO iconst = 1, SIZE(colv_list)
812  IF (colv_list(iconst)%restraint%active) cycle
813  ! Update colvar_old
814  CALL colvar_eval_mol_f(lcolv(iconst)%colvar_old, cell, &
815  particles=particle_set, fixd_list=fixd_list)
816  ! Update velocities
817  CALL update_con_colv(vel, dtby2, lcolv(iconst), &
818  lambda=lcolv(iconst)%lambda, &
819  imass=imass)
820  END DO
821  ELSE
822  DO iconst = 1, SIZE(colv_list)
823  IF (colv_list(iconst)%restraint%active) cycle
824  lcolv(iconst)%sigma = rattle_con_eval(lcolv(iconst)%colvar_old, vel, &
825  roll=.true., veps=veps, rmat=r_rattle, particles=particle_set)
826  fdotf_sum = eval_jac_colvar(lcolv(iconst)%colvar_old, &
827  lcolv(iconst)%colvar_old, roll=.true., &
828  rmat=r_rattle, imass=imass)
829  del_lam = 2.0_dp*lcolv(iconst)%sigma/(dt*fdotf_sum)
830  lcolv(iconst)%lambda = lcolv(iconst)%lambda + del_lam
831  ! Update velocities
832  CALL update_con_colv(vel, dtby2, lcolv(iconst), &
833  lambda=del_lam, &
834  roll=.true., rmat=r_rattle, imass=imass)
835  END DO
836  END IF
837  ! computing the constraint and value of the tolerance
838  DO iconst = 1, SIZE(colv_list)
839  IF (colv_list(iconst)%restraint%active) cycle
840  lcolv(iconst)%sigma = rattle_con_eval(lcolv(iconst)%colvar_old, vel, &
841  roll=.true., veps=veps, rmat=r_rattle, particles=particle_set)
842  max_sigma = max(abs(lcolv(iconst)%sigma), max_sigma)
843  END DO
844 
845  END SUBROUTINE rattle_roll_colv_low
846 
847 ! **************************************************************************************************
848 !> \brief Update position/velocities
849 !> \param wrk ...
850 !> \param fac ...
851 !> \param lcolv ...
852 !> \param lambda ...
853 !> \param roll ...
854 !> \param rmat ...
855 !> \param imass ...
856 !> \par History
857 !> Teodoro Laino [teo] created 04.2006
858 !> \author Teodoro Laino [tlaino]
859 ! **************************************************************************************************
860  SUBROUTINE update_con_colv(wrk, fac, lcolv, lambda, roll, rmat, imass)
861  REAL(kind=dp), INTENT(INOUT) :: wrk(:, :)
862  REAL(kind=dp), INTENT(IN) :: fac
863  TYPE(local_colvar_constraint_type), INTENT(IN) :: lcolv
864  REAL(kind=dp), INTENT(IN) :: lambda
865  LOGICAL, INTENT(in), OPTIONAL :: roll
866  REAL(kind=dp), DIMENSION(:, :), INTENT(IN), &
867  OPTIONAL :: rmat
868  REAL(kind=dp), DIMENSION(:) :: imass
869 
870  INTEGER :: iatm, ind
871  LOGICAL :: my_roll
872  REAL(kind=dp), DIMENSION(3) :: f_roll
873 
874  my_roll = .false.
875  IF (PRESENT(roll)) THEN
876  my_roll = roll
877  IF (my_roll) THEN
878  cpassert(PRESENT(rmat))
879  END IF
880  END IF
881  DO iatm = 1, SIZE(lcolv%colvar_old%i_atom)
882  ind = lcolv%colvar_old%i_atom(iatm)
883  !
884  IF (my_roll) THEN
885  ! If ROLL rotate forces
886  f_roll = matmul(rmat, lcolv%colvar_old%dsdr(:, iatm))
887  ELSE
888  f_roll = lcolv%colvar_old%dsdr(:, iatm)
889  END IF
890  wrk(:, ind) = wrk(:, ind) - imass(ind)*fac*lambda*f_roll
891  END DO
892  END SUBROUTINE update_con_colv
893 
894 ! **************************************************************************************************
895 !> \brief Evaluates the Jacobian of the collective variables constraints
896 !> \param colvar ...
897 !> \param colvar_old ...
898 !> \param roll ...
899 !> \param rmat ...
900 !> \param imass ...
901 !> \return ...
902 !> \par History
903 !> Teodoro Laino [teo] created 04.2006
904 !> \author Teodoro Laino [tlaino]
905 ! **************************************************************************************************
906  FUNCTION eval_jac_colvar(colvar, colvar_old, roll, rmat, imass) RESULT(res)
907  TYPE(colvar_type), POINTER :: colvar, colvar_old
908  LOGICAL, INTENT(IN), OPTIONAL :: roll
909  REAL(kind=dp), DIMENSION(:, :), INTENT(IN), &
910  OPTIONAL :: rmat
911  REAL(kind=dp), DIMENSION(:) :: imass
912  REAL(kind=dp) :: res
913 
914  INTEGER :: i, iatom
915  LOGICAL :: my_roll
916  REAL(kind=dp), DIMENSION(3) :: tmp1, tmp2, tmp3
917 
918  my_roll = .false.
919  IF (PRESENT(roll)) THEN
920  my_roll = roll
921  IF (my_roll) THEN
922  cpassert(PRESENT(rmat))
923  END IF
924  END IF
925 
926  res = 0.0_dp
927  IF (my_roll) THEN
928  DO i = 1, SIZE(colvar%i_atom)
929  iatom = colvar%i_atom(i)
930  tmp1 = colvar%dsdr(1:3, i)
931  tmp3 = colvar_old%dsdr(1:3, i)
932  tmp2 = matmul(rmat, tmp3)
933  res = res + dot_product(tmp1, tmp2)*imass(iatom)
934  END DO
935  ELSE
936  DO i = 1, SIZE(colvar%i_atom)
937  iatom = colvar%i_atom(i)
938  tmp1 = colvar%dsdr(1:3, i)
939  tmp2 = colvar_old%dsdr(1:3, i)
940  res = res + dot_product(tmp1, tmp2)*imass(iatom)
941  END DO
942  END IF
943 
944  END FUNCTION eval_jac_colvar
945 
946 ! **************************************************************************************************
947 !> \brief Evaluates the constraint for the rattle scheme
948 !> \param colvar ...
949 !> \param vel ...
950 !> \param roll ...
951 !> \param veps ...
952 !> \param rmat ...
953 !> \param particles ...
954 !> \return ...
955 !> \par History
956 !> Teodoro Laino [teo] created 04.2006
957 !> \author Teodoro Laino [tlaino]
958 ! **************************************************************************************************
959  FUNCTION rattle_con_eval(colvar, vel, roll, veps, rmat, particles) RESULT(res)
960  TYPE(colvar_type), POINTER :: colvar
961  REAL(kind=dp), INTENT(INOUT) :: vel(:, :)
962  LOGICAL, INTENT(IN), OPTIONAL :: roll
963  REAL(kind=dp), DIMENSION(:, :), INTENT(IN), &
964  OPTIONAL :: veps, rmat
965  TYPE(particle_type), DIMENSION(:), OPTIONAL, &
966  POINTER :: particles
967  REAL(kind=dp) :: res
968 
969  INTEGER :: iatm, ind
970  LOGICAL :: my_roll
971  REAL(kind=dp), DIMENSION(3) :: f_roll, pos, v_roll
972 
973  my_roll = .false.
974  IF (PRESENT(roll)) THEN
975  my_roll = roll
976  IF (my_roll) THEN
977  cpassert(PRESENT(rmat))
978  cpassert(PRESENT(veps))
979  cpassert(PRESENT(particles))
980  END IF
981  END IF
982  res = 0.0_dp
983  DO iatm = 1, SIZE(colvar%i_atom)
984  ind = colvar%i_atom(iatm)
985  IF (my_roll) THEN
986  pos = particles(ind)%r
987  f_roll = matmul(rmat, colvar%dsdr(:, iatm))
988  v_roll = vel(:, ind) + matmul(veps, pos)
989  ELSE
990  f_roll = colvar%dsdr(:, iatm)
991  v_roll = vel(:, ind)
992  END IF
993  res = res + dot_product(f_roll, v_roll)
994  END DO
995 
996  END FUNCTION rattle_con_eval
997 
998 END MODULE constraint_clv
fac
static GRID_HOST_DEVICE double fac(const int i)
Factorial function, e.g. fac(5) = 5! = 120.
Definition: grid_common.h:48
cell_types
Handles all functions related to the CELL.
Definition: cell_types.F:15
colvar_methods
defines collective variables s({R}) and the derivative of this variable wrt R these can then be used ...
Definition: colvar_methods.F:16
colvar_methods::colvar_eval_mol_f
subroutine, public colvar_eval_mol_f(colvar, cell, particles, pos, fixd_list)
evaluates the derivatives (dsdr) given and due to the given colvar variables in a molecular environme...
Definition: colvar_methods.F:1631
colvar_types
Initialize the collective variables types.
Definition: colvar_types.F:15
colvar_types::diff_colvar
real(kind=dp) function, public diff_colvar(colvar, b)
subtract b from the ss value of a colvar: general function for handling periodic/non-periodic colvar
Definition: colvar_types.F:1947
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
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_val_set
subroutine, public section_vals_val_set(section_vals, keyword_name, i_rep_section, i_rep_val, val, l_val, i_val, r_val, c_val, l_vals_ptr, i_vals_ptr, r_vals_ptr, c_vals_ptr)
sets the requested value
Definition: input_section_types.F:1216
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
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition: input_section_types.F:697
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition: input_section_types.F:1040
kinds
Defines the basic variable types.
Definition: kinds.F:23
kinds::dp
integer, parameter, public dp
Definition: kinds.F:34
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_types
Define the data structure for the molecule information.
Definition: molecule_types.F:16
molecule_types::get_molecule
subroutine, public get_molecule(molecule, molecule_kind, lmi, lci, lg3x3, lg4x6, lcolv, first_atom, last_atom, first_shell, last_shell)
Get components from a molecule data set.
Definition: molecule_types.F:277
particle_types
Define the data structure for the particle information.
Definition: particle_types.F:19