-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathconstraint_fxd.F
552 lines (509 loc) · 23.2 KB
/
constraint_fxd.F
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright (C) 2000 - 2020 CP2K developers group !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \par History
!> none
! **************************************************************************************************
MODULE constraint_fxd
USE atomic_kind_list_types, ONLY: atomic_kind_list_type
USE atomic_kind_types, ONLY: get_atomic_kind_set
USE cell_types, ONLY: use_perd_x,&
use_perd_xy,&
use_perd_xyz,&
use_perd_xz,&
use_perd_y,&
use_perd_yz,&
use_perd_z
USE colvar_types, ONLY: colvar_type
USE cp_subsys_types, ONLY: cp_subsys_get,&
cp_subsys_type
USE distribution_1d_types, ONLY: distribution_1d_type
USE force_env_types, ONLY: force_env_get,&
force_env_type
USE kinds, ONLY: dp
USE message_passing, ONLY: mp_sum
USE molecule_kind_list_types, ONLY: molecule_kind_list_type
USE molecule_kind_types, ONLY: fixd_constraint_type,&
get_molecule_kind,&
local_fixd_constraint_type,&
molecule_kind_type
USE molecule_types, ONLY: local_g3x3_constraint_type,&
local_g4x6_constraint_type
USE particle_list_types, ONLY: particle_list_type
USE particle_types, ONLY: particle_type
USE util, ONLY: sort
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
PUBLIC :: fix_atom_control, &
check_fixed_atom_cns_g3x3, &
check_fixed_atom_cns_g4x6, &
check_fixed_atom_cns_colv, &
create_local_fixd_list, &
release_local_fixd_list
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'constraint_fxd'
CONTAINS
! **************************************************************************************************
!> \brief allows for fix atom constraints
!> \param force_env ...
!> \param w ...
!> \par History
!> - optionally apply fix atom constraint to random forces (Langevin)
!> (04.10.206,MK)
! **************************************************************************************************
SUBROUTINE fix_atom_control(force_env, w)
TYPE(force_env_type), POINTER :: force_env
REAL(KIND=dp), DIMENSION(:, :), OPTIONAL :: w
CHARACTER(len=*), PARAMETER :: routineN = 'fix_atom_control', &
routineP = moduleN//':'//routineN
INTEGER :: handle, i, ifixd, ii, ikind, iparticle, iparticle_local, my_atm_fixed, natom, &
ncore, nfixed_atoms, nkind, nparticle, nparticle_local, nshell, shell_index
LOGICAL :: shell_present
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: force
TYPE(atomic_kind_list_type), POINTER :: atomic_kinds
TYPE(cp_subsys_type), POINTER :: subsys
TYPE(distribution_1d_type), POINTER :: local_particles
TYPE(fixd_constraint_type), DIMENSION(:), POINTER :: fixd_list
TYPE(local_fixd_constraint_type), POINTER :: lfixd_list(:)
TYPE(molecule_kind_list_type), POINTER :: molecule_kinds
TYPE(molecule_kind_type), DIMENSION(:), POINTER :: molecule_kind_set
TYPE(molecule_kind_type), POINTER :: molecule_kind
TYPE(particle_list_type), POINTER :: core_particles, particles, &
shell_particles
TYPE(particle_type), DIMENSION(:), POINTER :: core_particle_set, particle_set, &
shell_particle_set
CALL timeset(routineN, handle)
NULLIFY (atomic_kinds)
NULLIFY (core_particles)
NULLIFY (particles)
NULLIFY (shell_particles)
shell_present = .FALSE.
NULLIFY (lfixd_list)
CALL force_env_get(force_env=force_env, &
subsys=subsys)
CALL cp_subsys_get(subsys=subsys, &
atomic_kinds=atomic_kinds, &
core_particles=core_particles, &
local_particles=local_particles, &
molecule_kinds=molecule_kinds, &
natom=natom, &
ncore=ncore, &
nshell=nshell, &
particles=particles, &
shell_particles=shell_particles)
CALL get_atomic_kind_set(atomic_kind_set=atomic_kinds%els, &
shell_present=shell_present)
particle_set => particles%els
CPASSERT((SIZE(particle_set) == natom))
IF (shell_present) THEN
core_particle_set => core_particles%els
CPASSERT((SIZE(core_particle_set) == ncore))
shell_particle_set => shell_particles%els
CPASSERT((SIZE(shell_particle_set) == nshell))
END IF
nparticle = natom + nshell
molecule_kind_set => molecule_kinds%els
nkind = molecule_kinds%n_els
my_atm_fixed = 0
DO ikind = 1, nkind
molecule_kind => molecule_kind_set(ikind)
CALL get_molecule_kind(molecule_kind, nfixd=nfixed_atoms)
my_atm_fixed = my_atm_fixed + nfixed_atoms
END DO
IF (my_atm_fixed /= 0) THEN
IF (.NOT. PRESENT(w)) THEN
! Allocate scratch array
ALLOCATE (force(3, nparticle))
force(:, :) = 0.0_dp
DO i = 1, SIZE(local_particles%n_el)
nparticle_local = local_particles%n_el(i)
DO iparticle_local = 1, nparticle_local
iparticle = local_particles%list(i)%array(iparticle_local)
shell_index = particle_set(iparticle)%shell_index
IF (shell_index == 0) THEN
force(:, iparticle) = particle_set(iparticle)%f(:)
ELSE
force(:, iparticle) = core_particle_set(shell_index)%f(:)
force(:, natom + shell_index) = shell_particle_set(shell_index)%f(:)
END IF
END DO
END DO
END IF
! Create the list of locally fixed atoms
CALL create_local_fixd_list(lfixd_list, nkind, molecule_kind_set, local_particles)
! Apply fixed atom constraint
DO ifixd = 1, SIZE(lfixd_list)
ikind = lfixd_list(ifixd)%ikind
ii = lfixd_list(ifixd)%ifixd_index
molecule_kind => molecule_kind_set(ikind)
CALL get_molecule_kind(molecule_kind, fixd_list=fixd_list)
IF (.NOT. fixd_list(ii)%restraint%active) THEN
iparticle = fixd_list(ii)%fixd
shell_index = particle_set(iparticle)%shell_index
! Select constraint type
IF (PRESENT(w)) THEN
SELECT CASE (fixd_list(ii)%itype)
CASE (use_perd_x)
w(1, iparticle) = 0.0_dp
CASE (use_perd_y)
w(2, iparticle) = 0.0_dp
CASE (use_perd_z)
w(3, iparticle) = 0.0_dp
CASE (use_perd_xy)
w(1, iparticle) = 0.0_dp
w(2, iparticle) = 0.0_dp
CASE (use_perd_xz)
w(1, iparticle) = 0.0_dp
w(3, iparticle) = 0.0_dp
CASE (use_perd_yz)
w(2, iparticle) = 0.0_dp
w(3, iparticle) = 0.0_dp
CASE (use_perd_xyz)
w(:, iparticle) = 0.0_dp
END SELECT
ELSE
SELECT CASE (fixd_list(ii)%itype)
CASE (use_perd_x)
force(1, iparticle) = 0.0_dp
IF (shell_index /= 0) THEN
force(1, natom + shell_index) = 0.0_dp
END IF
CASE (use_perd_y)
force(2, iparticle) = 0.0_dp
IF (shell_index /= 0) THEN
force(2, natom + shell_index) = 0.0_dp
END IF
CASE (use_perd_z)
force(3, iparticle) = 0.0_dp
IF (shell_index /= 0) THEN
force(3, natom + shell_index) = 0.0_dp
END IF
CASE (use_perd_xy)
force(1, iparticle) = 0.0_dp
force(2, iparticle) = 0.0_dp
IF (shell_index /= 0) THEN
force(1, natom + shell_index) = 0.0_dp
force(2, natom + shell_index) = 0.0_dp
END IF
CASE (use_perd_xz)
force(1, iparticle) = 0.0_dp
force(3, iparticle) = 0.0_dp
IF (shell_index /= 0) THEN
force(1, natom + shell_index) = 0.0_dp
force(3, natom + shell_index) = 0.0_dp
END IF
CASE (use_perd_yz)
force(2, iparticle) = 0.0_dp
force(3, iparticle) = 0.0_dp
IF (shell_index /= 0) THEN
force(2, natom + shell_index) = 0.0_dp
force(3, natom + shell_index) = 0.0_dp
END IF
CASE (use_perd_xyz)
force(:, iparticle) = 0.0_dp
IF (shell_index /= 0) THEN
force(:, natom + shell_index) = 0.0_dp
END IF
END SELECT
END IF
END IF
END DO
CALL release_local_fixd_list(lfixd_list)
IF (.NOT. PRESENT(w)) THEN
CALL mp_sum(force, force_env%para_env%group)
DO iparticle = 1, natom
shell_index = particle_set(iparticle)%shell_index
IF (shell_index == 0) THEN
particle_set(iparticle)%f(:) = force(:, iparticle)
ELSE
core_particle_set(shell_index)%f(:) = force(:, iparticle)
shell_particle_set(shell_index)%f(:) = force(:, natom + shell_index)
END IF
END DO
DEALLOCATE (force)
END IF
END IF
CALL timestop(handle)
END SUBROUTINE fix_atom_control
! **************************************************************************************************
!> \brief ...
!> \param imass1 ...
!> \param imass2 ...
!> \param imass3 ...
!> \param index_a ...
!> \param index_b ...
!> \param index_c ...
!> \param fixd_list ...
!> \param lg3x3 ...
!> \par History
!> none
! **************************************************************************************************
SUBROUTINE check_fixed_atom_cns_g3x3(imass1, imass2, imass3, &
index_a, index_b, index_c, fixd_list, lg3x3)
REAL(KIND=dp), INTENT(INOUT) :: imass1, imass2, imass3
INTEGER, INTENT(IN) :: index_a, index_b, index_c
TYPE(fixd_constraint_type), DIMENSION(:), POINTER :: fixd_list
TYPE(local_g3x3_constraint_type) :: lg3x3
INTEGER :: i
IF (lg3x3%init) THEN
imass1 = lg3x3%imass1
imass2 = lg3x3%imass2
imass3 = lg3x3%imass3
ELSE
IF (ASSOCIATED(fixd_list)) THEN
IF (SIZE(fixd_list) > 0) THEN
DO i = 1, SIZE(fixd_list)
IF (fixd_list(i)%fixd == index_a) THEN
IF (fixd_list(i)%itype /= use_perd_xyz) CYCLE
IF (.NOT. fixd_list(i)%restraint%active) imass1 = 0.0_dp
EXIT
END IF
END DO
DO i = 1, SIZE(fixd_list)
IF (fixd_list(i)%fixd == index_b) THEN
IF (fixd_list(i)%itype /= use_perd_xyz) CYCLE
IF (.NOT. fixd_list(i)%restraint%active) imass2 = 0.0_dp
EXIT
END IF
END DO
DO i = 1, SIZE(fixd_list)
IF (fixd_list(i)%fixd == index_c) THEN
IF (fixd_list(i)%itype /= use_perd_xyz) CYCLE
IF (.NOT. fixd_list(i)%restraint%active) imass3 = 0.0_dp
EXIT
END IF
END DO
END IF
END IF
lg3x3%imass1 = imass1
lg3x3%imass2 = imass2
lg3x3%imass3 = imass3
lg3x3%init = .TRUE.
END IF
END SUBROUTINE check_fixed_atom_cns_g3x3
! **************************************************************************************************
!> \brief ...
!> \param imass1 ...
!> \param imass2 ...
!> \param imass3 ...
!> \param imass4 ...
!> \param index_a ...
!> \param index_b ...
!> \param index_c ...
!> \param index_d ...
!> \param fixd_list ...
!> \param lg4x6 ...
!> \par History
!> none
! **************************************************************************************************
SUBROUTINE check_fixed_atom_cns_g4x6(imass1, imass2, imass3, imass4, &
index_a, index_b, index_c, index_d, fixd_list, lg4x6)
REAL(KIND=dp), INTENT(INOUT) :: imass1, imass2, imass3, imass4
INTEGER, INTENT(IN) :: index_a, index_b, index_c, index_d
TYPE(fixd_constraint_type), DIMENSION(:), POINTER :: fixd_list
TYPE(local_g4x6_constraint_type) :: lg4x6
INTEGER :: i
IF (lg4x6%init) THEN
imass1 = lg4x6%imass1
imass2 = lg4x6%imass2
imass3 = lg4x6%imass3
imass4 = lg4x6%imass4
ELSE
IF (ASSOCIATED(fixd_list)) THEN
IF (SIZE(fixd_list) > 0) THEN
DO i = 1, SIZE(fixd_list)
IF (fixd_list(i)%fixd == index_a) THEN
IF (fixd_list(i)%itype /= use_perd_xyz) CYCLE
IF (.NOT. fixd_list(i)%restraint%active) imass1 = 0.0_dp
EXIT
END IF
END DO
DO i = 1, SIZE(fixd_list)
IF (fixd_list(i)%fixd == index_b) THEN
IF (fixd_list(i)%itype /= use_perd_xyz) CYCLE
IF (.NOT. fixd_list(i)%restraint%active) imass2 = 0.0_dp
EXIT
END IF
END DO
DO i = 1, SIZE(fixd_list)
IF (fixd_list(i)%fixd == index_c) THEN
IF (fixd_list(i)%itype /= use_perd_xyz) CYCLE
IF (.NOT. fixd_list(i)%restraint%active) imass3 = 0.0_dp
EXIT
END IF
END DO
DO i = 1, SIZE(fixd_list)
IF (fixd_list(i)%fixd == index_d) THEN
IF (fixd_list(i)%itype /= use_perd_xyz) CYCLE
IF (.NOT. fixd_list(i)%restraint%active) imass4 = 0.0_dp
EXIT
END IF
END DO
END IF
END IF
lg4x6%imass1 = imass1
lg4x6%imass2 = imass2
lg4x6%imass3 = imass3
lg4x6%imass4 = imass4
lg4x6%init = .TRUE.
END IF
END SUBROUTINE check_fixed_atom_cns_g4x6
! **************************************************************************************************
!> \brief ...
!> \param fixd_list ...
!> \param colvar ...
!> \par History
!> none
! **************************************************************************************************
SUBROUTINE check_fixed_atom_cns_colv(fixd_list, colvar)
TYPE(fixd_constraint_type), DIMENSION(:), POINTER :: fixd_list
TYPE(colvar_type), POINTER :: colvar
INTEGER :: i, j, k
IF (ASSOCIATED(fixd_list)) THEN
IF (ASSOCIATED(fixd_list)) THEN
IF (SIZE(fixd_list) > 0) THEN
DO i = 1, SIZE(colvar%i_atom)
j = colvar%i_atom(i)
DO k = 1, SIZE(fixd_list)
IF (fixd_list(k)%fixd == j) THEN
IF (fixd_list(k)%itype /= use_perd_xyz) CYCLE
IF (.NOT. fixd_list(k)%restraint%active) &
colvar%dsdr(:, i) = 0.0_dp
EXIT
END IF
END DO
END DO
END IF
END IF
END IF
END SUBROUTINE check_fixed_atom_cns_colv
! **************************************************************************************************
!> \brief setup a list of local atoms on which to apply constraints/restraints
!> \param lfixd_list ...
!> \param nkind ...
!> \param molecule_kind_set ...
!> \param local_particles ...
!> \author Teodoro Laino [tlaino] - 11.2008
! **************************************************************************************************
SUBROUTINE create_local_fixd_list(lfixd_list, nkind, molecule_kind_set, &
local_particles)
TYPE(local_fixd_constraint_type), POINTER :: lfixd_list(:)
INTEGER, INTENT(IN) :: nkind
TYPE(molecule_kind_type), POINTER :: molecule_kind_set(:)
TYPE(distribution_1d_type), POINTER :: local_particles
CHARACTER(LEN=*), PARAMETER :: routineN = 'create_local_fixd_list', &
routineP = moduleN//':'//routineN
INTEGER :: handle, i, ikind, iparticle, &
iparticle_local, isize, jsize, ncnst, &
nparticle_local, nparticle_local_all, &
nsize
INTEGER, ALLOCATABLE, DIMENSION(:) :: fixed_atom_all, kind_index_all, &
local_particle_all, work0, work1, work2
TYPE(fixd_constraint_type), DIMENSION(:), POINTER :: fixd_list
TYPE(molecule_kind_type), POINTER :: molecule_kind
CALL timeset(routineN, handle)
CPASSERT(.NOT. ASSOCIATED(lfixd_list))
nsize = 0
DO ikind = 1, nkind
molecule_kind => molecule_kind_set(ikind)
CALL get_molecule_kind(molecule_kind, fixd_list=fixd_list)
IF (ASSOCIATED(fixd_list)) THEN
nsize = nsize + SIZE(fixd_list)
END IF
END DO
IF (nsize /= 0) THEN
ALLOCATE (fixed_atom_all(nsize))
ALLOCATE (work0(nsize))
ALLOCATE (work1(nsize))
ALLOCATE (kind_index_all(nsize))
nsize = 0
DO ikind = 1, nkind
molecule_kind => molecule_kind_set(ikind)
CALL get_molecule_kind(molecule_kind, fixd_list=fixd_list)
IF (ASSOCIATED(fixd_list)) THEN
DO i = 1, SIZE(fixd_list)
nsize = nsize + 1
work0(nsize) = i
kind_index_all(nsize) = ikind
fixed_atom_all(nsize) = fixd_list(i)%fixd
END DO
END IF
END DO
! Sort the number of all atoms to be constrained/restrained
CALL sort(fixed_atom_all, nsize, work1)
! Sort the local particles
nparticle_local_all = 0
DO i = 1, SIZE(local_particles%n_el)
nparticle_local_all = nparticle_local_all + local_particles%n_el(i)
END DO
ALLOCATE (local_particle_all(nparticle_local_all))
ALLOCATE (work2(nparticle_local_all))
nparticle_local_all = 0
DO i = 1, SIZE(local_particles%n_el)
nparticle_local = local_particles%n_el(i)
DO iparticle_local = 1, nparticle_local
nparticle_local_all = nparticle_local_all + 1
iparticle = local_particles%list(i)%array(iparticle_local)
local_particle_all(nparticle_local_all) = iparticle
END DO
END DO
CALL sort(local_particle_all, nparticle_local_all, work2)
! Count the amount of local constraints/restraints
ncnst = 0
jsize = 1
Loop_count: DO isize = 1, nparticle_local_all
DO WHILE (local_particle_all(isize) > fixed_atom_all(jsize))
jsize = jsize + 1
IF (jsize > nsize) THEN
jsize = nsize
EXIT Loop_count
END IF
END DO
IF (local_particle_all(isize) == fixed_atom_all(jsize)) ncnst = ncnst + 1
END DO Loop_count
! Allocate local fixed atom array
ALLOCATE (lfixd_list(ncnst))
! Fill array with constraints infos
ncnst = 0
jsize = 1
Loop_fill: DO isize = 1, nparticle_local_all
DO WHILE (local_particle_all(isize) > fixed_atom_all(jsize))
jsize = jsize + 1
IF (jsize > nsize) THEN
jsize = nsize
EXIT Loop_fill
END IF
END DO
IF (local_particle_all(isize) == fixed_atom_all(jsize)) THEN
ncnst = ncnst + 1
lfixd_list(ncnst)%ifixd_index = work0(work1(jsize))
lfixd_list(ncnst)%ikind = kind_index_all(work1(jsize))
END IF
END DO Loop_fill
! Deallocate working arrays
DEALLOCATE (local_particle_all)
DEALLOCATE (work2)
DEALLOCATE (fixed_atom_all)
DEALLOCATE (work1)
DEALLOCATE (kind_index_all)
ELSE
! Allocate local fixed atom array with dimension 0
ALLOCATE (lfixd_list(0))
END IF
CALL timestop(handle)
END SUBROUTINE create_local_fixd_list
! **************************************************************************************************
!> \brief destroy the list of local atoms on which to apply constraints/restraints
!> Teodoro Laino [tlaino] - 11.2008
!> \param lfixd_list ...
! **************************************************************************************************
SUBROUTINE release_local_fixd_list(lfixd_list)
TYPE(local_fixd_constraint_type), POINTER :: lfixd_list(:)
CHARACTER(LEN=*), PARAMETER :: routineN = 'release_local_fixd_list', &
routineP = moduleN//':'//routineN
CPASSERT(ASSOCIATED(lfixd_list))
DEALLOCATE (lfixd_list)
END SUBROUTINE release_local_fixd_list
END MODULE constraint_fxd