-
Notifications
You must be signed in to change notification settings - Fork 1
/
manybody_gal.F
801 lines (691 loc) · 41.7 KB
/
manybody_gal.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
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Implementation of the GAL19 potential
!>
!> \author Clabaut Paul
! **************************************************************************************************
MODULE manybody_gal
USE atomic_kind_types, ONLY: get_atomic_kind
USE cell_types, ONLY: cell_type,&
pbc
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_type,&
cp_to_string
USE cp_output_handling, ONLY: cp_print_key_finished_output,&
cp_print_key_unit_nr
USE fist_neighbor_list_types, ONLY: fist_neighbor_type,&
neighbor_kind_pairs_type
USE fist_nonbond_env_types, ONLY: pos_type
USE input_section_types, ONLY: section_vals_type
USE kinds, ONLY: dp
USE message_passing, ONLY: mp_para_env_type
USE pair_potential_types, ONLY: gal_pot_type,&
gal_type,&
pair_potential_pp_type,&
pair_potential_single_type
USE particle_types, ONLY: particle_type
USE util, ONLY: sort
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
PUBLIC :: setup_gal_arrays, destroy_gal_arrays, &
gal_energy, gal_forces, &
print_nr_ions_gal
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'manybody_gal'
CONTAINS
! **************************************************************************************************
!> \brief Main part of the energy evaluation of GAL19
!> \param pot_loc value of total potential energy
!> \param gal all parameters of GAL19
!> \param r_last_update_pbc position of every atoms on previous frame
!> \param iparticle first index of the atom of the evaluated pair
!> \param jparticle second index of the atom of the evaluated pair
!> \param cell dimension of the pbc cell
!> \param particle_set full list of atoms of the system
!> \param mm_section ...
!> \author Clabaut Paul - 2019 - ENS de Lyon
! **************************************************************************************************
SUBROUTINE gal_energy(pot_loc, gal, r_last_update_pbc, iparticle, jparticle, &
cell, particle_set, mm_section)
REAL(KIND=dp), INTENT(OUT) :: pot_loc
TYPE(gal_pot_type), POINTER :: gal
TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update_pbc
INTEGER, INTENT(IN) :: iparticle, jparticle
TYPE(cell_type), POINTER :: cell
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(section_vals_type), POINTER :: mm_section
CHARACTER(LEN=2) :: element_symbol
INTEGER :: index_outfile
REAL(KIND=dp) :: anglepart, cosalpha, drji2, gcn_weight, &
gcn_weight2, nvec(3), rji(3), &
sinalpha, sum_weight, Vang, Vgaussian, &
VTT, weight
TYPE(cp_logger_type), POINTER :: logger
pot_loc = 0.0_dp
CALL get_atomic_kind(atomic_kind=particle_set(iparticle)%atomic_kind, &
element_symbol=element_symbol) !Read the atom type of i
IF (element_symbol == "O") THEN !To avoid counting two times each pair
rji(:) = pbc(r_last_update_pbc(jparticle)%r(:), r_last_update_pbc(iparticle)%r(:), cell) !Vector in pbc from j to i
IF (.NOT. ALLOCATED(gal%n_vectors)) THEN !First calling of the forcefield only
ALLOCATE (gal%n_vectors(3, SIZE(particle_set)))
gal%n_vectors(:, :) = 0.0_dp
END IF
!Factor based on the GCN of the Pt atom to certain contribution of the inner metal layer
gcn_weight = 0.0_dp
IF (gal%gcn(jparticle) < 9.0_dp) gcn_weight = 1.0_dp !For gaussian, non-0 only for true surface atoms
gcn_weight2 = 0.0_dp
IF (gal%gcn(jparticle) < 11.5_dp) gcn_weight2 = 1.0_dp !For angular, 0 only for true core atoms
!Angular dependance %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Vang = 0.0_dp
IF (gcn_weight2 .NE. 0.0) THEN
!Calculation of the normal vector centered on the Me atom of the pair, only the first time that an interaction with the metal atom of the pair is evaluated
IF (gal%n_vectors(1, jparticle) == 0.0_dp .AND. &
gal%n_vectors(2, jparticle) == 0.0_dp .AND. &
gal%n_vectors(3, jparticle) == 0.0_dp) THEN
gal%n_vectors(:, jparticle) = normale(gal, r_last_update_pbc, jparticle, &
particle_set, cell)
END IF
nvec(:) = gal%n_vectors(:, jparticle) !Else, retrive it, should not have moved sinc metal is supposed to be frozen
!Calculation of the sum of the expontial weights of each Me surrounding the principal one
sum_weight = somme(gal, r_last_update_pbc, iparticle, particle_set, cell)
!Exponential damping weight for angular dependance
weight = EXP(-SQRT(DOT_PRODUCT(rji, rji))/gal%r1)
!Calculation of the truncated fourier series of the water-dipole/surface-normal angle
anglepart = angular(gal, r_last_update_pbc, iparticle, cell, particle_set, nvec, &
.TRUE., mm_section)
!Build the complete angular potential while avoiding division by 0
IF (weight /= 0) THEN
Vang = gcn_weight2*weight*weight*anglepart/sum_weight
IF (gal%express) THEN
logger => cp_get_default_logger()
index_outfile = cp_print_key_unit_nr(logger, mm_section, &
"PRINT%PROGRAM_RUN_INFO", extension=".mmLog")
IF (index_outfile > 0) WRITE (index_outfile, *) "Fermi", gcn_weight2*weight*weight/sum_weight
CALL cp_print_key_finished_output(index_outfile, logger, mm_section, &
"PRINT%PROGRAM_RUN_INFO")
END IF
END IF
END IF
!END Angular%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
!Attractive Gaussian %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Vgaussian = 0.0_dp
drji2 = DOT_PRODUCT(rji, rji)
IF (gcn_weight .NE. 0.0) THEN
!Alpha is the angle of the Me-O vector with the normale vector. Used for gaussian attaction
cosalpha = DOT_PRODUCT(rji, nvec)/SQRT(drji2)
IF (cosalpha < -1.0_dp) cosalpha = -1.0_dp
IF (cosalpha > +1.0_dp) cosalpha = +1.0_dp
sinalpha = SIN(ACOS(cosalpha))
!Gaussian component of the energy
Vgaussian = gcn_weight*(-1.0_dp*gal%epsilon*EXP(-gal%bz*drji2*cosalpha*cosalpha &
- gal%bxy*drji2*sinalpha*sinalpha))
END IF
!END Gaussian%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
!Tang and toennies potential for physisorption
VTT = gal%a*EXP(-gal%b*SQRT(drji2)) - (1.0 - EXP(-gal%b*SQRT(drji2)) &
- gal%b*SQRT(drji2)*EXP(-gal%b*SQRT(drji2)) &
- (((gal%b*SQRT(drji2))**2)/2)*EXP(-gal%b*SQRT(drji2)) &
- (((gal%b*SQRT(drji2))**3)/6)*EXP(-gal%b*SQRT(drji2)) &
- (((gal%b*SQRT(drji2))**4)/24)*EXP(-gal%b*SQRT(drji2)) &
- (((gal%b*SQRT(drji2))**5)/120)*EXP(-gal%b*SQRT(drji2)) &
- (((gal%b*SQRT(drji2))**6)/720)*EXP(-gal%b*SQRT(drji2))) &
*gal%c/(SQRT(drji2)**6)
!For fit purpose only
IF (gal%express) THEN
logger => cp_get_default_logger()
index_outfile = cp_print_key_unit_nr(logger, mm_section, &
"PRINT%PROGRAM_RUN_INFO", extension=".mmLog")
IF (index_outfile > 0) WRITE (index_outfile, *) "Gau", gcn_weight*(-1.0_dp*EXP(-gal%bz*drji2*cosalpha*cosalpha &
- gal%bxy*drji2*sinalpha*sinalpha))
IF (weight == 0 .AND. index_outfile > 0) WRITE (index_outfile, *) "Fermi 0"
IF (index_outfile > 0) WRITE (index_outfile, *) "expO", EXP(-gal%b*SQRT(drji2))
IF (index_outfile > 0) WRITE (index_outfile, *) "cstpart", -(1.0 - EXP(-gal%b*SQRT(drji2)) &
- gal%b*SQRT(drji2)*EXP(-gal%b*SQRT(drji2)) &
- (((gal%b*SQRT(drji2))**2)/2)*EXP(-gal%b*SQRT(drji2)) &
- (((gal%b*SQRT(drji2))**3)/6)*EXP(-gal%b*SQRT(drji2)) &
- (((gal%b*SQRT(drji2))**4)/24)*EXP(-gal%b*SQRT(drji2)) &
- (((gal%b*SQRT(drji2))**5)/120)*EXP(-gal%b*SQRT(drji2)) &
- (((gal%b*SQRT(drji2))**6)/720)*EXP(-gal%b*SQRT(drji2))) &
*gal%c/(SQRT(drji2)**6)
CALL cp_print_key_finished_output(index_outfile, logger, mm_section, &
"PRINT%PROGRAM_RUN_INFO")
END IF
!Compute the total energy
pot_loc = Vgaussian + Vang + VTT
END IF
END SUBROUTINE gal_energy
! **************************************************************************************************
! The idea is to build a vector normal to the local surface by using the symetry of the surface that
! make the opposite vectors compensate themself. The vector is therefore in the direction of the
! missing atoms of a large coordination sphere
! **************************************************************************************************
!> \brief ...
!> \param gal ...
!> \param r_last_update_pbc ...
!> \param jparticle ...
!> \param particle_set ...
!> \param cell ...
!> \return ...
!> \retval normale ...
! **************************************************************************************************
FUNCTION normale(gal, r_last_update_pbc, jparticle, particle_set, cell)
TYPE(gal_pot_type), POINTER :: gal
TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update_pbc
INTEGER, INTENT(IN) :: jparticle
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(cell_type), POINTER :: cell
REAL(KIND=dp) :: normale(3)
CHARACTER(LEN=2) :: element_symbol_k
INTEGER :: kparticle, natom
REAL(KIND=dp) :: drjk2, rjk(3)
natom = SIZE(particle_set)
normale(:) = 0.0_dp
DO kparticle = 1, natom !Loop on every atom of the system
IF (kparticle == jparticle) CYCLE !Avoid the principal Me atom (j) in the counting
CALL get_atomic_kind(atomic_kind=particle_set(kparticle)%atomic_kind, &
element_symbol=element_symbol_k)
IF (element_symbol_k /= gal%met1 .AND. element_symbol_k /= gal%met2) CYCLE !Keep only metals
rjk(:) = pbc(r_last_update_pbc(jparticle)%r(:), r_last_update_pbc(kparticle)%r(:), cell)
drjk2 = DOT_PRODUCT(rjk, rjk)
IF (drjk2 > gal%rcutsq) CYCLE !Keep only those within square root of the force-field cutoff distance of the metallic atom of the evaluated pair
normale(:) = normale(:) - rjk(:) !Build the normal, vector by vector
END DO
! Normalisation of the vector
normale(:) = normale(:)/SQRT(DOT_PRODUCT(normale, normale))
END FUNCTION normale
! **************************************************************************************************
! Scan all the Me atoms that have been counted in the O-Me paires and sum their exponential weights
! **************************************************************************************************
!> \brief ...
!> \param gal ...
!> \param r_last_update_pbc ...
!> \param iparticle ...
!> \param particle_set ...
!> \param cell ...
!> \return ...
!> \retval somme ...
! **************************************************************************************************
FUNCTION somme(gal, r_last_update_pbc, iparticle, particle_set, cell)
TYPE(gal_pot_type), POINTER :: gal
TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update_pbc
INTEGER, INTENT(IN) :: iparticle
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(cell_type), POINTER :: cell
REAL(KIND=dp) :: somme
CHARACTER(LEN=2) :: element_symbol_k
INTEGER :: kparticle, natom
REAL(KIND=dp) :: rki(3)
natom = SIZE(particle_set)
somme = 0.0_dp
DO kparticle = 1, natom !Loop on every atom of the system
CALL get_atomic_kind(atomic_kind=particle_set(kparticle)%atomic_kind, &
element_symbol=element_symbol_k)
IF (element_symbol_k /= gal%met1 .AND. element_symbol_k /= gal%met2) CYCLE !Keep only metals
rki(:) = pbc(r_last_update_pbc(kparticle)%r(:), r_last_update_pbc(iparticle)%r(:), cell)
IF (SQRT(DOT_PRODUCT(rki, rki)) > gal%rcutsq) CYCLE !Keep only those within cutoff distance of the oxygen atom of the evaluated pair (the omega ensemble)
IF (element_symbol_k == gal%met1) somme = somme + EXP(-SQRT(DOT_PRODUCT(rki, rki))/gal%r1) !Build the sum of the exponential weights
IF (element_symbol_k == gal%met2) somme = somme + EXP(-SQRT(DOT_PRODUCT(rki, rki))/gal%r2) !Build the sum of the exponential weights
END DO
END FUNCTION somme
! **************************************************************************************************
! **************************************************************************************************
! Compute the angular dependance (on theta) of the forcefield
! **************************************************************************************************
!> \brief ...
!> \param gal ...
!> \param r_last_update_pbc ...
!> \param iparticle ...
!> \param cell ...
!> \param particle_set ...
!> \param nvec ...
!> \param energy ...
!> \param mm_section ...
!> \return ...
!> \retval angular ...
! **************************************************************************************************
FUNCTION angular(gal, r_last_update_pbc, iparticle, cell, particle_set, nvec, energy, mm_section)
TYPE(gal_pot_type), POINTER :: gal
TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update_pbc
INTEGER, INTENT(IN) :: iparticle
TYPE(cell_type), POINTER :: cell
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
REAL(KIND=dp), DIMENSION(3) :: nvec
LOGICAL :: energy
TYPE(section_vals_type), POINTER :: mm_section
REAL(KIND=dp) :: angular
CHARACTER(LEN=2) :: element_symbol
INTEGER :: count_h, iatom, index_h1, index_h2, &
index_outfile, natom
REAL(KIND=dp) :: costheta, h_max_dist, rih(3), rih1(3), &
rih2(3), rix(3), theta
TYPE(cp_logger_type), POINTER :: logger
count_h = 0
index_h1 = 0
index_h2 = 0
h_max_dist = 2.1_dp ! 1.1 angstrom
natom = SIZE(particle_set)
DO iatom = 1, natom !Loop on every atom of the system
CALL get_atomic_kind(atomic_kind=particle_set(iatom)%atomic_kind, &
element_symbol=element_symbol)
IF (element_symbol /= "H") CYCLE !Kepp only hydrogen
rih(:) = pbc(r_last_update_pbc(iparticle)%r(:), r_last_update_pbc(iatom)%r(:), cell)
IF (SQRT(DOT_PRODUCT(rih, rih)) >= h_max_dist) CYCLE !Keep only hydrogen that are bounded to the considered O
count_h = count_h + 1
IF (count_h == 1) THEN
index_h1 = iatom
ELSEIF (count_h == 2) THEN
index_h2 = iatom
END IF
END DO
! Abort if the oxygen is not part of a water molecule (2 H)
IF (count_h /= 2) THEN
CALL cp_abort(__LOCATION__, &
" Error: Found "//cp_to_string(count_h)//" H atoms for O atom "//cp_to_string(iparticle))
END IF
rih1(:) = pbc(r_last_update_pbc(iparticle)%r(:), r_last_update_pbc(index_h1)%r(:), cell)
rih2(:) = pbc(r_last_update_pbc(iparticle)%r(:), r_last_update_pbc(index_h2)%r(:), cell)
rix(:) = rih1(:) + rih2(:) ! build the dipole vector rix of the H2O molecule
costheta = DOT_PRODUCT(rix, nvec)/SQRT(DOT_PRODUCT(rix, rix))
IF (costheta < -1.0_dp) costheta = -1.0_dp
IF (costheta > +1.0_dp) costheta = +1.0_dp
theta = ACOS(costheta) ! Theta is the angle between the normal to the surface and the dipole
angular = gal%a1*costheta + gal%a2*COS(2.0_dp*theta) + gal%a3*COS(3.0_dp*theta) &
+ gal%a4*COS(4.0_dp*theta) ! build the fourier series
! For fit purpose
IF (gal%express .AND. energy) THEN
logger => cp_get_default_logger()
index_outfile = cp_print_key_unit_nr(logger, mm_section, &
"PRINT%PROGRAM_RUN_INFO", extension=".mmLog")
IF (index_outfile > 0) WRITE (index_outfile, *) "Fourier", costheta, COS(2.0_dp*theta), COS(3.0_dp*theta), &
COS(4.0_dp*theta) !, theta
CALL cp_print_key_finished_output(index_outfile, logger, mm_section, &
"PRINT%PROGRAM_RUN_INFO")
END IF
END FUNCTION angular
! **************************************************************************************************
!> \brief forces generated by the GAL19 potential
!> \param gal all parameters of GAL19
!> \param r_last_update_pbc position of every atoms on previous frame
!> \param iparticle first index of the atom of the evaluated pair
!> \param jparticle second index of the atom of the evaluated pair
!> \param f_nonbond all the forces applying on the system
!> \param use_virial request of usage of virial (for barostat)
!> \param cell dimension of the pbc cell
!> \param particle_set full list of atoms of the system
!> \author Clabaut Paul - 2019 - ENS de Lyon
! **************************************************************************************************
SUBROUTINE gal_forces(gal, r_last_update_pbc, iparticle, jparticle, f_nonbond, use_virial, cell, particle_set)
TYPE(gal_pot_type), POINTER :: gal
TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update_pbc
INTEGER, INTENT(IN) :: iparticle, jparticle
REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: f_nonbond
LOGICAL, INTENT(IN) :: use_virial
TYPE(cell_type), POINTER :: cell
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
CHARACTER(LEN=2) :: element_symbol
REAL(KIND=dp) :: anglepart, cosalpha, dGauss(3), drji, drjicosalpha(3), drjisinalpha(3), &
dTT(3), dweight(3), gcn_weight, gcn_weight2, nvec(3), prefactor, rji(3), rji_hat(3), &
sinalpha, sum_weight, Vgaussian, weight
TYPE(section_vals_type), POINTER :: mm_section
CALL get_atomic_kind(atomic_kind=particle_set(iparticle)%atomic_kind, &
element_symbol=element_symbol)
IF (element_symbol == "O") THEN !To avoid counting two times each pair
rji(:) = pbc(r_last_update_pbc(jparticle)%r(:), r_last_update_pbc(iparticle)%r(:), cell)
drji = SQRT(DOT_PRODUCT(rji, rji))
rji_hat(:) = rji(:)/drji ! hat = pure directional component of a given vector
IF (.NOT. ALLOCATED(gal%n_vectors)) THEN !First calling of the forcefield only
ALLOCATE (gal%n_vectors(3, SIZE(particle_set)))
gal%n_vectors(:, :) = 0.0_dp
END IF
!Factor based on the GCN of the Pt atom to certain contribution of the inner metal layer
gcn_weight = 0.0_dp
IF (gal%gcn(jparticle) < 9.0_dp) gcn_weight = 1.0_dp !For gaussian, non-0 only for true surface atoms
gcn_weight2 = 0.0_dp
IF (gal%gcn(jparticle) < 11.5_dp) gcn_weight2 = 1.0_dp !For angular, 0 only for true core atoms
!Angular dependance %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
IF (gcn_weight2 .NE. 0.0) THEN
!Calculation of the normal vector centered on the Me atom of the pair, only the first time that an interaction with the metal atom of the pair is evaluated
IF (gal%n_vectors(1, jparticle) == 0.0_dp .AND. &
gal%n_vectors(2, jparticle) == 0.0_dp .AND. &
gal%n_vectors(3, jparticle) == 0.0_dp) THEN
gal%n_vectors(:, jparticle) = normale(gal, r_last_update_pbc, jparticle, &
particle_set, cell)
END IF
nvec(:) = gal%n_vectors(:, jparticle) !Else, retrive it, should not have moved sinc metal is supposed to be frozen
!Calculation of the sum of the expontial weights of each Me surrounding the principal one
sum_weight = somme(gal, r_last_update_pbc, iparticle, particle_set, cell)
!Exponential damping weight for angular dependance
weight = EXP(-drji/gal%r1)
dweight(:) = 1.0_dp/gal%r1*weight*rji_hat(:) !Derivativ of it
!Calculation of the truncated fourier series of the water-dipole/surface-normal angle
NULLIFY (mm_section)
anglepart = angular(gal, r_last_update_pbc, iparticle, cell, particle_set, nvec, .FALSE., mm_section)
!Build the average of the exponential weight while avoiding division by 0
IF (weight /= 0) THEN
! Calculate the first component of the derivativ of the angular term
f_nonbond(1:3, iparticle) = gcn_weight2*f_nonbond(1:3, iparticle) + 2.0_dp*dweight(1:3)*weight* &
anglepart/sum_weight
! Calculate the second component of the derivativ of the angular term
CALL somme_d(gal, r_last_update_pbc, iparticle, jparticle, &
f_nonbond, particle_set, cell, anglepart, sum_weight)
prefactor = (-1.0_dp)*gcn_weight2*weight*weight/sum_weight ! Avoiding division by 0
! Calculate the third component of the derivativ of the angular term
CALL angular_d(gal, r_last_update_pbc, iparticle, jparticle, &
f_nonbond, prefactor, cell, particle_set, nvec)
END IF
END IF
!END Angular%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
!Attractive Gaussian %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
IF (gcn_weight .NE. 0.0) THEN
!Alpha is the angle of the Me-O vector with the normale vector. Used for gaussian attaction
cosalpha = DOT_PRODUCT(rji, nvec)/drji
IF (cosalpha < -1.0_dp) cosalpha = -1.0_dp
IF (cosalpha > +1.0_dp) cosalpha = +1.0_dp
sinalpha = SIN(ACOS(cosalpha))
!Gaussian component of the energy
Vgaussian = gcn_weight*(-1.0_dp*gal%epsilon*EXP(-gal%bz*DOT_PRODUCT(rji, rji)*cosalpha*cosalpha &
- gal%bxy*DOT_PRODUCT(rji, rji)*sinalpha*sinalpha))
! Calculation of partial derivativ of the gaussian components
drjicosalpha(:) = rji_hat(:)*cosalpha + nvec(:) - cosalpha*rji_hat(:)
drjisinalpha(:) = rji_hat(:)*sinalpha - (cosalpha/sinalpha)*(nvec(:) - cosalpha*rji_hat(:))
dGauss(:) = (-1.0_dp*gal%bz*2*drji*cosalpha*drjicosalpha - &
1.0_dp*gal%bxy*2*drji*sinalpha*drjisinalpha)*Vgaussian*(-1.0_dp)
! Force due to gaussian term
f_nonbond(1:3, iparticle) = f_nonbond(1:3, iparticle) + dGauss(1:3)
END IF
!END Gaussian%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
!Derivativ of the Tang and Toennies term
dTT(:) = (-(gal%a*gal%b + (gal%b**7)*gal%c/720)*EXP(-gal%b*drji) + 6*(gal%c/drji**7)* &
(1.0 - EXP(-gal%b*drji) &
- gal%b*drji*EXP(-gal%b*drji) &
- (((gal%b*drji)**2)/2)*EXP(-gal%b*drji) &
- (((gal%b*drji)**3)/6)*EXP(-gal%b*drji) &
- (((gal%b*drji)**4)/24)*EXP(-gal%b*drji) &
- (((gal%b*drji)**5)/120)*EXP(-gal%b*drji) &
- (((gal%b*drji)**6)/720)*EXP(-gal%b*drji)) &
)*rji_hat(:)
! Force of Tang & Toennies
f_nonbond(1:3, iparticle) = f_nonbond(1:3, iparticle) - dTT(1:3)
IF (use_virial) CALL cp_abort(__LOCATION__, "using virial with gal"// &
" not implemented")
END IF
END SUBROUTINE gal_forces
! **************************************************************************************************
! Derivativ of the second component of angular dependance
! **************************************************************************************************
! **************************************************************************************************
!> \brief ...
!> \param gal ...
!> \param r_last_update_pbc ...
!> \param iparticle ...
!> \param jparticle ...
!> \param f_nonbond ...
!> \param particle_set ...
!> \param cell ...
!> \param anglepart ...
!> \param sum_weight ...
! **************************************************************************************************
SUBROUTINE somme_d(gal, r_last_update_pbc, iparticle, jparticle, &
f_nonbond, particle_set, cell, anglepart, sum_weight)
TYPE(gal_pot_type), POINTER :: gal
TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update_pbc
INTEGER, INTENT(IN) :: iparticle, jparticle
REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: f_nonbond
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(cell_type), POINTER :: cell
REAL(KIND=dp), INTENT(IN) :: anglepart, sum_weight
CHARACTER(LEN=2) :: element_symbol_k
INTEGER :: kparticle, natom
REAL(KIND=dp) :: drki, dwdr(3), rji(3), rki(3), &
rki_hat(3), weight_rji
rji(:) = pbc(r_last_update_pbc(jparticle)%r(:), r_last_update_pbc(iparticle)%r(:), cell)
weight_rji = EXP(-SQRT(DOT_PRODUCT(rji, rji))/gal%r1)
natom = SIZE(particle_set)
DO kparticle = 1, natom !Loop on every atom of the system
CALL get_atomic_kind(atomic_kind=particle_set(kparticle)%atomic_kind, &
element_symbol=element_symbol_k)
IF (element_symbol_k /= gal%met1 .AND. element_symbol_k /= gal%met2) CYCLE !Keep only metals
rki(:) = pbc(r_last_update_pbc(kparticle)%r(:), r_last_update_pbc(iparticle)%r(:), cell)
IF (SQRT(DOT_PRODUCT(rki, rki)) > gal%rcutsq) CYCLE !Keep only those within cutoff distance of the oxygen atom of the evaluated pair (the omega ensemble)
drki = SQRT(DOT_PRODUCT(rki, rki))
rki_hat(:) = rki(:)/drki
IF (element_symbol_k == gal%met1) dwdr(:) = (-1.0_dp)*(1.0_dp/gal%r1)*EXP(-drki/gal%r1)*rki_hat(:) !Build the sum of derivativs
IF (element_symbol_k == gal%met2) dwdr(:) = (-1.0_dp)*(1.0_dp/gal%r2)*EXP(-drki/gal%r2)*rki_hat(:)
f_nonbond(1:3, iparticle) = f_nonbond(1:3, iparticle) + dwdr(1:3)*weight_rji &
*weight_rji*anglepart/(sum_weight**2)
END DO
END SUBROUTINE somme_d
! **************************************************************************************************
! Derivativ of the third component of angular term
! **************************************************************************************************
!> \brief ...
!> \param gal ...
!> \param r_last_update_pbc ...
!> \param iparticle ...
!> \param jparticle ...
!> \param f_nonbond ...
!> \param prefactor ...
!> \param cell ...
!> \param particle_set ...
!> \param nvec ...
! **************************************************************************************************
SUBROUTINE angular_d(gal, r_last_update_pbc, iparticle, jparticle, f_nonbond, &
prefactor, cell, particle_set, nvec)
TYPE(gal_pot_type), POINTER :: gal
TYPE(pos_type), DIMENSION(:), POINTER :: r_last_update_pbc
INTEGER, INTENT(IN) :: iparticle, jparticle
REAL(KIND=dp), DIMENSION(:, :), INTENT(INOUT) :: f_nonbond
REAL(KIND=dp), INTENT(IN) :: prefactor
TYPE(cell_type), POINTER :: cell
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
REAL(KIND=dp), DIMENSION(3) :: nvec
CHARACTER(LEN=2) :: element_symbol
INTEGER :: count_h, iatom, index_h1, index_h2, natom
REAL(KIND=dp) :: costheta, dsumdtheta, h_max_dist, theta
REAL(KIND=dp), DIMENSION(3) :: dangular, dcostheta, rih, rih1, rih2, &
rix, rix_hat, rji, rji_hat
count_h = 0
index_h1 = 0
index_h2 = 0
h_max_dist = 2.1_dp ! 1.1 angstrom
natom = SIZE(particle_set)
DO iatom = 1, natom !Loop on every atom of the system
CALL get_atomic_kind(atomic_kind=particle_set(iatom)%atomic_kind, &
element_symbol=element_symbol)
IF (element_symbol /= "H") CYCLE !Kepp only hydrogen
rih(:) = pbc(r_last_update_pbc(iparticle)%r(:), r_last_update_pbc(iatom)%r(:), cell)
IF (SQRT(DOT_PRODUCT(rih, rih)) >= h_max_dist) CYCLE !Keep only hydrogen that are bounded to the considered O
count_h = count_h + 1
IF (count_h == 1) THEN
index_h1 = iatom
ELSEIF (count_h == 2) THEN
index_h2 = iatom
END IF
END DO
! Abort if the oxygen is not part of a water molecule (2 H)
IF (count_h /= 2) THEN
CALL cp_abort(__LOCATION__, &
" Error: Found "//cp_to_string(count_h)//" H atoms for O atom "//cp_to_string(iparticle))
END IF
rji(:) = pbc(r_last_update_pbc(jparticle)%r(:), r_last_update_pbc(iparticle)%r(:), cell)
rji_hat(:) = rji(:)/SQRT(DOT_PRODUCT(rji, rji)) ! hat = pure directional component of a given vector
!dipole vector rix of the H2O molecule
rih1(:) = pbc(r_last_update_pbc(iparticle)%r(:), r_last_update_pbc(index_h1)%r(:), cell)
rih2(:) = pbc(r_last_update_pbc(iparticle)%r(:), r_last_update_pbc(index_h2)%r(:), cell)
rix(:) = rih1(:) + rih2(:) ! build the dipole vector rix of the H2O molecule
rix_hat(:) = rix(:)/SQRT(DOT_PRODUCT(rix, rix)) ! hat = pure directional component of a given vector
costheta = DOT_PRODUCT(rix, nvec)/SQRT(DOT_PRODUCT(rix, rix)) ! Theta is the angle between the normal to the surface and the dipole
IF (costheta < -1.0_dp) costheta = -1.0_dp
IF (costheta > +1.0_dp) costheta = +1.0_dp
theta = ACOS(costheta) ! Theta is the angle between the normal to the surface and the dipole
! Calculation of partial derivativ of the angular components
dsumdtheta = -1.0_dp*gal%a1*SIN(theta) - gal%a2*2.0_dp*SIN(2.0_dp*theta) - &
gal%a3*3.0_dp*SIN(3.0_dp*theta) - gal%a4*4.0_dp*SIN(4.0_dp*theta)
dcostheta(:) = (1.0_dp/SQRT(DOT_PRODUCT(rix, rix)))*(nvec(:) - costheta*rix_hat(:))
dangular(:) = prefactor*dsumdtheta*(-1.0_dp/SIN(theta))*dcostheta(:)
!Force due to the third component of the derivativ of the angular term
f_nonbond(1:3, iparticle) = f_nonbond(1:3, iparticle) - dangular(1:3)*2.0_dp !(one per H)
f_nonbond(1:3, index_h1) = f_nonbond(1:3, index_h1) + dangular(1:3)
f_nonbond(1:3, index_h2) = f_nonbond(1:3, index_h2) + dangular(1:3)
END SUBROUTINE angular_d
! **************************************************************************************************
!> \brief ...
!> \param nonbonded ...
!> \param potparm ...
!> \param glob_loc_list ...
!> \param glob_cell_v ...
!> \param glob_loc_list_a ...
!> \param cell ...
!> \par History
! **************************************************************************************************
SUBROUTINE setup_gal_arrays(nonbonded, potparm, glob_loc_list, glob_cell_v, &
glob_loc_list_a, cell)
TYPE(fist_neighbor_type), POINTER :: nonbonded
TYPE(pair_potential_pp_type), POINTER :: potparm
INTEGER, DIMENSION(:, :), POINTER :: glob_loc_list
REAL(KIND=dp), DIMENSION(:, :), POINTER :: glob_cell_v
INTEGER, DIMENSION(:), POINTER :: glob_loc_list_a
TYPE(cell_type), POINTER :: cell
CHARACTER(LEN=*), PARAMETER :: routineN = 'setup_gal_arrays'
INTEGER :: handle, i, iend, igrp, ikind, ilist, &
ipair, istart, jkind, nkinds, npairs, &
npairs_tot
INTEGER, DIMENSION(:), POINTER :: work_list, work_list2
INTEGER, DIMENSION(:, :), POINTER :: list
REAL(KIND=dp), DIMENSION(3) :: cell_v, cvi
REAL(KIND=dp), DIMENSION(:, :), POINTER :: rwork_list
TYPE(neighbor_kind_pairs_type), POINTER :: neighbor_kind_pair
TYPE(pair_potential_single_type), POINTER :: pot
CPASSERT(.NOT. ASSOCIATED(glob_loc_list))
CPASSERT(.NOT. ASSOCIATED(glob_loc_list_a))
CPASSERT(.NOT. ASSOCIATED(glob_cell_v))
CALL timeset(routineN, handle)
npairs_tot = 0
nkinds = SIZE(potparm%pot, 1)
DO ilist = 1, nonbonded%nlists
neighbor_kind_pair => nonbonded%neighbor_kind_pairs(ilist)
npairs = neighbor_kind_pair%npairs
IF (npairs == 0) CYCLE
Kind_Group_Loop1: DO igrp = 1, neighbor_kind_pair%ngrp_kind
istart = neighbor_kind_pair%grp_kind_start(igrp)
iend = neighbor_kind_pair%grp_kind_end(igrp)
ikind = neighbor_kind_pair%ij_kind(1, igrp)
jkind = neighbor_kind_pair%ij_kind(2, igrp)
pot => potparm%pot(ikind, jkind)%pot
npairs = iend - istart + 1
IF (pot%no_mb) CYCLE
DO i = 1, SIZE(pot%type)
IF (pot%type(i) == gal_type) npairs_tot = npairs_tot + npairs
END DO
END DO Kind_Group_Loop1
END DO
ALLOCATE (work_list(npairs_tot))
ALLOCATE (work_list2(npairs_tot))
ALLOCATE (glob_loc_list(2, npairs_tot))
ALLOCATE (glob_cell_v(3, npairs_tot))
! Fill arrays with data
npairs_tot = 0
DO ilist = 1, nonbonded%nlists
neighbor_kind_pair => nonbonded%neighbor_kind_pairs(ilist)
npairs = neighbor_kind_pair%npairs
IF (npairs == 0) CYCLE
Kind_Group_Loop2: DO igrp = 1, neighbor_kind_pair%ngrp_kind
istart = neighbor_kind_pair%grp_kind_start(igrp)
iend = neighbor_kind_pair%grp_kind_end(igrp)
ikind = neighbor_kind_pair%ij_kind(1, igrp)
jkind = neighbor_kind_pair%ij_kind(2, igrp)
list => neighbor_kind_pair%list
cvi = neighbor_kind_pair%cell_vector
pot => potparm%pot(ikind, jkind)%pot
npairs = iend - istart + 1
IF (pot%no_mb) CYCLE
cell_v = MATMUL(cell%hmat, cvi)
DO i = 1, SIZE(pot%type)
! gal
IF (pot%type(i) == gal_type) THEN
DO ipair = 1, npairs
glob_loc_list(:, npairs_tot + ipair) = list(:, istart - 1 + ipair)
glob_cell_v(1:3, npairs_tot + ipair) = cell_v(1:3)
END DO
npairs_tot = npairs_tot + npairs
END IF
END DO
END DO Kind_Group_Loop2
END DO
! Order the arrays w.r.t. the first index of glob_loc_list
CALL sort(glob_loc_list(1, :), npairs_tot, work_list)
DO ipair = 1, npairs_tot
work_list2(ipair) = glob_loc_list(2, work_list(ipair))
END DO
glob_loc_list(2, :) = work_list2
DEALLOCATE (work_list2)
ALLOCATE (rwork_list(3, npairs_tot))
DO ipair = 1, npairs_tot
rwork_list(:, ipair) = glob_cell_v(:, work_list(ipair))
END DO
glob_cell_v = rwork_list
DEALLOCATE (rwork_list)
DEALLOCATE (work_list)
ALLOCATE (glob_loc_list_a(npairs_tot))
glob_loc_list_a = glob_loc_list(1, :)
CALL timestop(handle)
END SUBROUTINE setup_gal_arrays
! **************************************************************************************************
!> \brief ...
!> \param glob_loc_list ...
!> \param glob_cell_v ...
!> \param glob_loc_list_a ...
! **************************************************************************************************
SUBROUTINE destroy_gal_arrays(glob_loc_list, glob_cell_v, glob_loc_list_a)
INTEGER, DIMENSION(:, :), POINTER :: glob_loc_list
REAL(KIND=dp), DIMENSION(:, :), POINTER :: glob_cell_v
INTEGER, DIMENSION(:), POINTER :: glob_loc_list_a
IF (ASSOCIATED(glob_loc_list)) THEN
DEALLOCATE (glob_loc_list)
END IF
IF (ASSOCIATED(glob_loc_list_a)) THEN
DEALLOCATE (glob_loc_list_a)
END IF
IF (ASSOCIATED(glob_cell_v)) THEN
DEALLOCATE (glob_cell_v)
END IF
END SUBROUTINE destroy_gal_arrays
! **************************************************************************************************
!> \brief prints the number of OH- ions or H3O+ ions near surface
!> \param nr_ions number of ions
!> \param mm_section ...
!> \param para_env ...
!> \param print_oh flag indicating if number OH- is printed
!> \param print_h3o flag indicating if number H3O+ is printed
!> \param print_o flag indicating if number O^(2-) is printed
! **************************************************************************************************
SUBROUTINE print_nr_ions_gal(nr_ions, mm_section, para_env, print_oh, &
print_h3o, print_o)
INTEGER, INTENT(INOUT) :: nr_ions
TYPE(section_vals_type), POINTER :: mm_section
TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env
LOGICAL, INTENT(IN) :: print_oh, print_h3o, print_o
INTEGER :: iw
TYPE(cp_logger_type), POINTER :: logger
NULLIFY (logger)
CALL para_env%sum(nr_ions)
logger => cp_get_default_logger()
iw = cp_print_key_unit_nr(logger, mm_section, "PRINT%PROGRAM_RUN_INFO", &
extension=".mmLog")
IF (iw > 0 .AND. nr_ions > 0 .AND. print_oh) THEN
WRITE (iw, '(/,A,T71,I10,/)') " gal: number of OH- ions at surface", nr_ions
END IF
IF (iw > 0 .AND. nr_ions > 0 .AND. print_h3o) THEN
WRITE (iw, '(/,A,T71,I10,/)') " gal: number of H3O+ ions at surface", nr_ions
END IF
IF (iw > 0 .AND. nr_ions > 0 .AND. print_o) THEN
WRITE (iw, '(/,A,T71,I10,/)') " gal: number of O^2- ions at surface", nr_ions
END IF
CALL cp_print_key_finished_output(iw, logger, mm_section, "PRINT%PROGRAM_RUN_INFO")
END SUBROUTINE print_nr_ions_gal
END MODULE manybody_gal