1 |
!! do_Forces.F90 |
2 |
!! module do_Forces |
3 |
!! Calculates Long Range forces. |
4 |
|
5 |
!! @author Charles F. Vardeman II |
6 |
!! @author Matthew Meineke |
7 |
!! @version $Id: do_Forces.F90,v 1.15 2003-03-12 22:27:59 gezelter Exp $, $Date: 2003-03-12 22:27:59 $, $Name: not supported by cvs2svn $, $Revision: 1.15 $ |
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module do_Forces |
12 |
use simulation |
13 |
use definitions |
14 |
use atype_module |
15 |
use neighborLists |
16 |
use lj_FF |
17 |
use sticky_FF |
18 |
use dipole_dipole |
19 |
use gb_FF |
20 |
|
21 |
#ifdef IS_MPI |
22 |
use mpiSimulation |
23 |
#endif |
24 |
implicit none |
25 |
PRIVATE |
26 |
|
27 |
logical, save :: do_forces_initialized = .false. |
28 |
logical, save :: FF_uses_LJ |
29 |
logical, save :: FF_uses_sticky |
30 |
logical, save :: FF_uses_dipoles |
31 |
logical, save :: FF_uses_RF |
32 |
logical, save :: FF_uses_GB |
33 |
logical, save :: FF_uses_EAM |
34 |
|
35 |
|
36 |
public :: init_FF |
37 |
public :: do_forces |
38 |
|
39 |
contains |
40 |
|
41 |
subroutine init_FF(thisStat) |
42 |
|
43 |
integer, intent(out) :: my_status |
44 |
integer :: thisStat = 0 |
45 |
|
46 |
! be a smarter subroutine. |
47 |
|
48 |
|
49 |
call init_lj_FF(my_status) |
50 |
if (my_status /= 0) then |
51 |
thisStat = -1 |
52 |
return |
53 |
end if |
54 |
|
55 |
call check_sticky_FF(my_status) |
56 |
if (my_status /= 0) then |
57 |
thisStat = -1 |
58 |
return |
59 |
end if |
60 |
|
61 |
do_forces_initialized = .true. |
62 |
|
63 |
end subroutine init_FF |
64 |
|
65 |
|
66 |
|
67 |
!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
68 |
!-------------------------------------------------------------> |
69 |
subroutine do_force_loop(q, A, u_l, f, t, tau, pot, do_pot_c, do_stress_c, & |
70 |
error) |
71 |
!! Position array provided by C, dimensioned by getNlocal |
72 |
real ( kind = dp ), dimension(3,getNlocal()) :: q |
73 |
!! Rotation Matrix for each long range particle in simulation. |
74 |
real( kind = dp), dimension(9,getNlocal()) :: A |
75 |
!! Unit vectors for dipoles (lab frame) |
76 |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
77 |
!! Force array provided by C, dimensioned by getNlocal |
78 |
real ( kind = dp ), dimension(3,getNlocal()) :: f |
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!! Torsion array provided by C, dimensioned by getNlocal |
80 |
real( kind = dp ), dimension(3,getNlocal()) :: t |
81 |
!! Stress Tensor |
82 |
real( kind = dp), dimension(9) :: tau |
83 |
real ( kind = dp ) :: pot |
84 |
logical ( kind = 2) :: do_pot_c, do_stress_c |
85 |
logical :: do_pot |
86 |
logical :: do_stress |
87 |
#ifdef IS_MPI |
88 |
real( kind = DP ) :: pot_local |
89 |
integer :: nlocal |
90 |
integer :: nrow |
91 |
integer :: ncol |
92 |
#endif |
93 |
integer :: natoms |
94 |
logical :: update_nlist |
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integer :: i, j, jbeg, jend, jnab |
96 |
integer :: nlist |
97 |
real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut |
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integer :: neighborListSize |
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integer :: listerror |
100 |
|
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!! initialize local variables |
102 |
|
103 |
#ifdef IS_MPI |
104 |
nlocal = getNlocal() |
105 |
nrow = getNrow(plan_row) |
106 |
ncol = getNcol(plan_col) |
107 |
#else |
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nlocal = getNlocal() |
109 |
natoms = nlocal |
110 |
#endif |
111 |
|
112 |
call getRcut(rcut,rcut2=rcutsq) |
113 |
call getRlist(rlist,rlistsq) |
114 |
|
115 |
call check_initialization() |
116 |
call zero_work_arrays() |
117 |
|
118 |
do_pot = do_pot_c |
119 |
do_stress = do_stress_c |
120 |
|
121 |
! Gather all information needed by all force loops: |
122 |
|
123 |
#ifdef IS_MPI |
124 |
|
125 |
call gather(q,q_Row,plan_row3d) |
126 |
call gather(q,q_Col,plan_col3d) |
127 |
|
128 |
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
129 |
call gather(u_l,u_l_Row,plan_row3d) |
130 |
call gather(u_l,u_l_Col,plan_col3d) |
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|
132 |
call gather(A,A_Row,plan_row_rotation) |
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call gather(A,A_Col,plan_col_rotation) |
134 |
endif |
135 |
|
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#endif |
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|
138 |
if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then |
139 |
!! See if we need to update neighbor lists |
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call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
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!! if_mpi_gather_stuff_for_prepair |
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!! do_prepair_loop_if_needed |
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!! if_mpi_scatter_stuff_from_prepair |
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!! if_mpi_gather_stuff_from_prepair_to_main_loop |
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else |
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!! See if we need to update neighbor lists |
147 |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
148 |
endif |
149 |
|
150 |
#ifdef IS_MPI |
151 |
|
152 |
if (update_nlist) then |
153 |
|
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!! save current configuration, construct neighbor list, |
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!! and calculate forces |
156 |
call save_neighborList(q) |
157 |
|
158 |
neighborListSize = getNeighborListSize() |
159 |
nlist = 0 |
160 |
|
161 |
do i = 1, nrow |
162 |
point(i) = nlist + 1 |
163 |
|
164 |
inner: do j = 1, ncol |
165 |
|
166 |
if (check_exclude(i,j)) cycle inner: |
167 |
|
168 |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
169 |
|
170 |
if (rijsq < rlistsq) then |
171 |
|
172 |
nlist = nlist + 1 |
173 |
|
174 |
if (nlist > neighborListSize) then |
175 |
call expandNeighborList(nlocal, listerror) |
176 |
if (listerror /= 0) then |
177 |
error = -1 |
178 |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
179 |
return |
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end if |
181 |
endif |
182 |
|
183 |
list(nlist) = j |
184 |
|
185 |
if (rijsq < rcutsq) then |
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call do_pair(i, j, rijsq, d, do_pot, do_stress) |
187 |
endif |
188 |
endif |
189 |
enddo inner |
190 |
enddo |
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|
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point(nrow + 1) = nlist + 1 |
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|
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else !! (of update_check) |
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|
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! use the list to find the neighbors |
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do i = 1, nrow |
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JBEG = POINT(i) |
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JEND = POINT(i+1) - 1 |
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! check thiat molecule i has neighbors |
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if (jbeg .le. jend) then |
202 |
|
203 |
do jnab = jbeg, jend |
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j = list(jnab) |
205 |
|
206 |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
207 |
call do_pair(i, j, rijsq, d, do_pot, do_stress) |
208 |
|
209 |
enddo |
210 |
endif |
211 |
enddo |
212 |
endif |
213 |
|
214 |
#else |
215 |
|
216 |
if (update_nlist) then |
217 |
|
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! save current configuration, contruct neighbor list, |
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! and calculate forces |
220 |
call save_neighborList(q) |
221 |
|
222 |
neighborListSize = getNeighborListSize() |
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nlist = 0 |
224 |
|
225 |
do i = 1, natoms-1 |
226 |
point(i) = nlist + 1 |
227 |
|
228 |
inner: do j = i+1, natoms |
229 |
|
230 |
if (check_exclude(i,j)) cycle inner: |
231 |
|
232 |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
233 |
|
234 |
if (rijsq < rlistsq) then |
235 |
|
236 |
nlist = nlist + 1 |
237 |
|
238 |
if (nlist > neighborListSize) then |
239 |
call expandList(natoms, listerror) |
240 |
if (listerror /= 0) then |
241 |
error = -1 |
242 |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
243 |
return |
244 |
end if |
245 |
endif |
246 |
|
247 |
list(nlist) = j |
248 |
|
249 |
if (rijsq < rcutsq) then |
250 |
call do_pair(i, j, rijsq, d, do_pot, do_stress) |
251 |
endif |
252 |
endif |
253 |
enddo inner |
254 |
enddo |
255 |
|
256 |
point(natoms) = nlist + 1 |
257 |
|
258 |
else !! (update) |
259 |
|
260 |
! use the list to find the neighbors |
261 |
do i = 1, nrow |
262 |
JBEG = POINT(i) |
263 |
JEND = POINT(i+1) - 1 |
264 |
! check thiat molecule i has neighbors |
265 |
if (jbeg .le. jend) then |
266 |
|
267 |
do jnab = jbeg, jend |
268 |
j = list(jnab) |
269 |
|
270 |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
271 |
call do_pair(i, j, rijsq, d, do_pot, do_stress) |
272 |
|
273 |
enddo |
274 |
endif |
275 |
enddo |
276 |
endif |
277 |
|
278 |
#endif |
279 |
|
280 |
! phew, done with main loop. |
281 |
|
282 |
#ifdef IS_MPI |
283 |
!!distribute forces |
284 |
|
285 |
call scatter(f_Row,f,plan_row3d) |
286 |
call scatter(f_Col,f_temp,plan_col3d) |
287 |
do i = 1,nlocal |
288 |
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
289 |
end do |
290 |
|
291 |
if (FF_UsesDirectionalAtoms() .and. SimUsesDirectionalAtoms()) then |
292 |
call scatter(t_Row,t,plan_row3d) |
293 |
call scatter(t_Col,t_temp,plan_col3d) |
294 |
|
295 |
do i = 1,nlocal |
296 |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
297 |
end do |
298 |
endif |
299 |
|
300 |
if (do_pot) then |
301 |
! scatter/gather pot_row into the members of my column |
302 |
call scatter(pot_Row, pot_Temp, plan_row) |
303 |
|
304 |
! scatter/gather pot_local into all other procs |
305 |
! add resultant to get total pot |
306 |
do i = 1, nlocal |
307 |
pot_local = pot_local + pot_Temp(i) |
308 |
enddo |
309 |
|
310 |
pot_Temp = 0.0_DP |
311 |
|
312 |
call scatter(pot_Col, pot_Temp, plan_col) |
313 |
do i = 1, nlocal |
314 |
pot_local = pot_local + pot_Temp(i) |
315 |
enddo |
316 |
|
317 |
endif |
318 |
|
319 |
if (FF_RequiresPostpairCalc() .and. SimRequiresPostpairCalc()) then |
320 |
|
321 |
if (FF_uses_RF .and. SimUsesRF()) then |
322 |
|
323 |
#ifdef IS_MPI |
324 |
call scatter(rf_Row,rf,plan_row3d) |
325 |
call scatter(rf_Col,rf_Temp,plan_col3d) |
326 |
do i = 1,nlocal |
327 |
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
328 |
end do |
329 |
#endif |
330 |
|
331 |
do i = 1, getNlocal() |
332 |
|
333 |
#ifdef IS_MPI |
334 |
me_i = atid_row(i) |
335 |
#else |
336 |
me_i = atid(i) |
337 |
#endif |
338 |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
339 |
if ( is_DP_i ) then |
340 |
call getElementProperty(atypes, me_i, "dipole_moment", mu_i) |
341 |
!! The reaction field needs to include a self contribution |
342 |
!! to the field: |
343 |
call accumulate_self_rf(i, mu_i, u_l) |
344 |
!! Get the reaction field contribution to the |
345 |
!! potential and torques: |
346 |
call reaction_field(i, mu_i, u_l, rfpot, t, do_pot) |
347 |
#ifdef IS_MPI |
348 |
pot_local = pot_local + rfpot |
349 |
#else |
350 |
pot = pot + rfpot |
351 |
#endif |
352 |
endif |
353 |
enddo |
354 |
endif |
355 |
endif |
356 |
|
357 |
|
358 |
#ifdef IS_MPI |
359 |
|
360 |
if (do_pot) then |
361 |
pot = pot_local |
362 |
!! we assume the c code will do the allreduce to get the total potential |
363 |
!! we could do it right here if we needed to... |
364 |
endif |
365 |
|
366 |
if (do_stress) then |
367 |
mpi_allreduce(tau, tau_Temp,9,mpi_double_precision,mpi_sum, & |
368 |
mpi_comm_world,mpi_err) |
369 |
mpi_allreduce(virial, virial_Temp,1,mpi_double_precision,mpi_sum, & |
370 |
mpi_comm_world,mpi_err) |
371 |
endif |
372 |
|
373 |
#else |
374 |
|
375 |
if (do_stress) then |
376 |
tau = tau_Temp |
377 |
virial = virial_Temp |
378 |
endif |
379 |
|
380 |
#endif |
381 |
|
382 |
end subroutine do_force_loop |
383 |
|
384 |
|
385 |
!! Calculate any pre-force loop components and update nlist if necessary. |
386 |
subroutine do_preForce(updateNlist) |
387 |
logical, intent(inout) :: updateNlist |
388 |
|
389 |
|
390 |
|
391 |
end subroutine do_preForce |
392 |
|
393 |
!! Calculate any post force loop components, i.e. reaction field, etc. |
394 |
subroutine do_postForce() |
395 |
|
396 |
|
397 |
|
398 |
end subroutine do_postForce |
399 |
|
400 |
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress) |
401 |
|
402 |
logical, intent(inout) :: do_pot, do_stress |
403 |
integer, intent(in) :: i, j |
404 |
real ( kind = dp ), intent(in) :: rijsq |
405 |
real ( kind = dp ) :: r |
406 |
real ( kind = dp ), intent(inout) :: d(3) |
407 |
|
408 |
r = sqrt(rijsq) |
409 |
|
410 |
logical :: is_LJ_i, is_LJ_j |
411 |
logical :: is_DP_i, is_DP_j |
412 |
logical :: is_Sticky_i, is_Sticky_j |
413 |
integer :: me_i, me_j |
414 |
|
415 |
#ifdef IS_MPI |
416 |
|
417 |
me_i = atid_row(i) |
418 |
me_j = atid_col(j) |
419 |
|
420 |
#else |
421 |
|
422 |
me_i = atid(i) |
423 |
me_j = atid(j) |
424 |
|
425 |
#endif |
426 |
|
427 |
|
428 |
if (FF_uses_LJ .and. SimUsesLJ()) then |
429 |
call getElementProperty(atypes, me_i, "is_LJ", is_LJ_i) |
430 |
call getElementProperty(atypes, me_j, "is_LJ", is_LJ_j) |
431 |
|
432 |
if ( is_LJ_i .and. is_LJ_j ) & |
433 |
call do_lj_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
434 |
endif |
435 |
|
436 |
|
437 |
if (FF_uses_DP .and. SimUsesDP()) then |
438 |
call getElementProperty(atypes, me_i, "is_DP", is_DP_i) |
439 |
call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
440 |
|
441 |
if ( is_DP_i .and. is_DP_j ) then |
442 |
|
443 |
call do_dipole_pair(i, j, d, r, pot, u_l, f, t, do_pot, do_stress) |
444 |
|
445 |
if (FF_uses_RF .and. SimUsesRF()) then |
446 |
|
447 |
call accumulate_rf(i, j, r, u_l) |
448 |
call rf_correct_forces(i, j, d, r, u_l, f, do_stress) |
449 |
|
450 |
endif |
451 |
|
452 |
endif |
453 |
endif |
454 |
|
455 |
if (FF_uses_Sticky .and. SimUsesSticky()) then |
456 |
|
457 |
call getElementProperty(atypes, me_i, "is_Sticky", is_Sticky_i) |
458 |
call getElementProperty(atypes, me_j, "is_Sticky", is_Sticky_j) |
459 |
|
460 |
if ( is_Sticky_i .and. is_Sticky_j ) then |
461 |
call do_sticky_pair(i, j, d, r, rijsq, A, pot, f, t, & |
462 |
do_pot, do_stress) |
463 |
endif |
464 |
endif |
465 |
|
466 |
end subroutine do_pair |
467 |
|
468 |
|
469 |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
470 |
|
471 |
real (kind = dp), dimension(3) :: q_i |
472 |
real (kind = dp), dimension(3) :: q_j |
473 |
real ( kind = dp ), intent(out) :: r_sq |
474 |
real( kind = dp ) :: d(3) |
475 |
|
476 |
d(1:3) = q_i(1:3) - q_j(1:3) |
477 |
|
478 |
! Wrap back into periodic box if necessary |
479 |
if ( isPBC() ) then |
480 |
d(1:3) = d(1:3) - thisSim%box(1:3) * sign(1.0_dp,thisSim%box(1:3)) * & |
481 |
int(abs(d(1:3)/thisSim%box(1:3) + 0.5_dp) |
482 |
endif |
483 |
|
484 |
r_sq = dot_product(d,d) |
485 |
|
486 |
end subroutine get_interatomic_vector |
487 |
|
488 |
subroutine check_initialization(error) |
489 |
integer, intent(out) :: error |
490 |
|
491 |
error = 0 |
492 |
! Make sure we are properly initialized. |
493 |
if (.not. do_Forces_initialized) then |
494 |
write(default_error,*) "ERROR: do_Forces has not been initialized!" |
495 |
error = -1 |
496 |
return |
497 |
endif |
498 |
#ifdef IS_MPI |
499 |
if (.not. isMPISimSet()) then |
500 |
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
501 |
error = -1 |
502 |
return |
503 |
endif |
504 |
#endif |
505 |
|
506 |
return |
507 |
end subroutine check_initialization |
508 |
|
509 |
|
510 |
subroutine zero_work_arrays() |
511 |
|
512 |
#ifdef IS_MPI |
513 |
|
514 |
q_Row = 0.0_dp |
515 |
q_Col = 0.0_dp |
516 |
|
517 |
u_l_Row = 0.0_dp |
518 |
u_l_Col = 0.0_dp |
519 |
|
520 |
A_Row = 0.0_dp |
521 |
A_Col = 0.0_dp |
522 |
|
523 |
f_Row = 0.0_dp |
524 |
f_Col = 0.0_dp |
525 |
f_Temp = 0.0_dp |
526 |
|
527 |
t_Row = 0.0_dp |
528 |
t_Col = 0.0_dp |
529 |
t_Temp = 0.0_dp |
530 |
|
531 |
pot_Row = 0.0_dp |
532 |
pot_Col = 0.0_dp |
533 |
pot_Temp = 0.0_dp |
534 |
|
535 |
#endif |
536 |
|
537 |
tau_Temp = 0.0_dp |
538 |
virial_Temp = 0.0_dp |
539 |
|
540 |
end subroutine zero_work_arrays |
541 |
|
542 |
|
543 |
!! Function to properly build neighbor lists in MPI using newtons 3rd law. |
544 |
!! We don't want 2 processors doing the same i j pair twice. |
545 |
!! Also checks to see if i and j are the same particle. |
546 |
function checkExcludes(atom1,atom2) result(do_cycle) |
547 |
!--------------- Arguments-------------------------- |
548 |
! Index i |
549 |
integer,intent(in) :: atom1 |
550 |
! Index j |
551 |
integer,intent(in), optional :: atom2 |
552 |
! Result do_cycle |
553 |
logical :: do_cycle |
554 |
!--------------- Local variables-------------------- |
555 |
integer :: tag_i |
556 |
integer :: tag_j |
557 |
integer :: i |
558 |
!--------------- END DECLARATIONS------------------ |
559 |
do_cycle = .false. |
560 |
|
561 |
#ifdef IS_MPI |
562 |
tag_i = tagRow(atom1) |
563 |
#else |
564 |
tag_i = tag(atom1) |
565 |
#endif |
566 |
|
567 |
!! Check global excludes first |
568 |
if (.not. present(atom2)) then |
569 |
do i = 1,nGlobalExcludes |
570 |
if (excludeGlobal(i) == tag_i) then |
571 |
do_cycle = .true. |
572 |
return |
573 |
end if |
574 |
end do |
575 |
return !! return after checking globals |
576 |
end if |
577 |
|
578 |
!! we return if j not present here. |
579 |
tag_j = tagColumn(j) |
580 |
|
581 |
|
582 |
|
583 |
if (tag_i == tag_j) then |
584 |
do_cycle = .true. |
585 |
return |
586 |
end if |
587 |
|
588 |
if (tag_i < tag_j) then |
589 |
if (mod(tag_i + tag_j,2) == 0) do_cycle = .true. |
590 |
return |
591 |
else |
592 |
if (mod(tag_i + tag_j,2) == 1) do_cycle = .true. |
593 |
endif |
594 |
|
595 |
|
596 |
|
597 |
do i = 1, nLocalExcludes |
598 |
if (tag_i = excludes(1,i) .and. excludes(2,i) < 0) then |
599 |
do_cycle = .true. |
600 |
return |
601 |
end if |
602 |
end do |
603 |
|
604 |
|
605 |
end function checkExcludes |
606 |
|
607 |
function FF_UsesDirectionalAtoms() result(doesit) |
608 |
logical :: doesit |
609 |
doesit = FF_uses_dipoles .or. FF_uses_sticky .or. & |
610 |
FF_uses_GB .or. FF_uses_RF |
611 |
end function FF_UsesDirectionalAtoms |
612 |
|
613 |
function FF_RequiresPrepairCalc() result(doesit) |
614 |
logical :: doesit |
615 |
doesit = FF_uses_EAM |
616 |
end function FF_RequiresPrepairCalc |
617 |
|
618 |
function FF_RequiresPostpairCalc() result(doesit) |
619 |
logical :: doesit |
620 |
doesit = FF_uses_RF |
621 |
end function FF_RequiresPostpairCalc |
622 |
|
623 |
end module do_Forces |