1 |
!! doForces.F90 |
2 |
!! module doForces |
3 |
!! Calculates Long Range forces. |
4 |
|
5 |
!! @author Charles F. Vardeman II |
6 |
!! @author Matthew Meineke |
7 |
!! @version $Id: doForces.F90,v 1.5.2.3 2004-12-09 21:15:19 tim Exp $, $Date: 2004-12-09 21:15:19 $, $Name: not supported by cvs2svn $, $Revision: 1.5.2.3 $ |
8 |
|
9 |
module doForces |
10 |
use force_globals |
11 |
use simulation |
12 |
use definitions |
13 |
use atype_module |
14 |
use switcheroo |
15 |
use neighborLists |
16 |
use lj |
17 |
use sticky |
18 |
use dipole_dipole |
19 |
use charge_charge |
20 |
use reaction_field |
21 |
use gb_pair |
22 |
use shapes |
23 |
use vector_class |
24 |
use eam |
25 |
use status |
26 |
#ifdef IS_MPI |
27 |
use mpiSimulation |
28 |
#endif |
29 |
|
30 |
implicit none |
31 |
PRIVATE |
32 |
|
33 |
#define __FORTRAN90 |
34 |
#include "UseTheForce/fSwitchingFunction.h" |
35 |
|
36 |
INTEGER, PARAMETER:: PREPAIR_LOOP = 1 |
37 |
INTEGER, PARAMETER:: PAIR_LOOP = 2 |
38 |
|
39 |
logical, save :: haveRlist = .false. |
40 |
logical, save :: haveNeighborList = .false. |
41 |
logical, save :: haveSIMvariables = .false. |
42 |
logical, save :: havePropertyMap = .false. |
43 |
logical, save :: haveSaneForceField = .false. |
44 |
|
45 |
logical, save :: FF_uses_DirectionalAtoms |
46 |
logical, save :: FF_uses_LennardJones |
47 |
logical, save :: FF_uses_Electrostatic |
48 |
logical, save :: FF_uses_charges |
49 |
logical, save :: FF_uses_dipoles |
50 |
logical, save :: FF_uses_sticky |
51 |
logical, save :: FF_uses_GayBerne |
52 |
logical, save :: FF_uses_EAM |
53 |
logical, save :: FF_uses_Shapes |
54 |
logical, save :: FF_uses_FLARB |
55 |
logical, save :: FF_uses_RF |
56 |
|
57 |
logical, save :: SIM_uses_DirectionalAtoms |
58 |
logical, save :: SIM_uses_LennardJones |
59 |
logical, save :: SIM_uses_Electrostatics |
60 |
logical, save :: SIM_uses_Charges |
61 |
logical, save :: SIM_uses_Dipoles |
62 |
logical, save :: SIM_uses_Sticky |
63 |
logical, save :: SIM_uses_GayBerne |
64 |
logical, save :: SIM_uses_EAM |
65 |
logical, save :: SIM_uses_Shapes |
66 |
logical, save :: SIM_uses_FLARB |
67 |
logical, save :: SIM_uses_RF |
68 |
logical, save :: SIM_requires_postpair_calc |
69 |
logical, save :: SIM_requires_prepair_calc |
70 |
logical, save :: SIM_uses_PBC |
71 |
logical, save :: SIM_uses_molecular_cutoffs |
72 |
|
73 |
real(kind=dp), save :: rlist, rlistsq |
74 |
|
75 |
public :: init_FF |
76 |
public :: do_force_loop |
77 |
public :: setRlistDF |
78 |
|
79 |
#ifdef PROFILE |
80 |
public :: getforcetime |
81 |
real, save :: forceTime = 0 |
82 |
real :: forceTimeInitial, forceTimeFinal |
83 |
integer :: nLoops |
84 |
#endif |
85 |
|
86 |
type :: Properties |
87 |
logical :: is_Directional = .false. |
88 |
logical :: is_LennardJones = .false. |
89 |
logical :: is_Electrostatic = .false. |
90 |
logical :: is_Charge = .false. |
91 |
logical :: is_Dipole = .false. |
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logical :: is_Sticky = .false. |
93 |
logical :: is_GayBerne = .false. |
94 |
logical :: is_EAM = .false. |
95 |
logical :: is_Shape = .false. |
96 |
logical :: is_FLARB = .false. |
97 |
end type Properties |
98 |
|
99 |
type(Properties), dimension(:),allocatable :: PropertyMap |
100 |
|
101 |
contains |
102 |
|
103 |
subroutine setRlistDF( this_rlist ) |
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|
105 |
real(kind=dp) :: this_rlist |
106 |
|
107 |
rlist = this_rlist |
108 |
rlistsq = rlist * rlist |
109 |
|
110 |
haveRlist = .true. |
111 |
|
112 |
end subroutine setRlistDF |
113 |
|
114 |
subroutine createPropertyMap(status) |
115 |
integer :: nAtypes |
116 |
integer :: status |
117 |
integer :: i |
118 |
logical :: thisProperty |
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real (kind=DP) :: thisDPproperty |
120 |
|
121 |
status = 0 |
122 |
|
123 |
nAtypes = getSize(atypes) |
124 |
|
125 |
if (nAtypes == 0) then |
126 |
status = -1 |
127 |
return |
128 |
end if |
129 |
|
130 |
if (.not. allocated(PropertyMap)) then |
131 |
allocate(PropertyMap(nAtypes)) |
132 |
endif |
133 |
|
134 |
do i = 1, nAtypes |
135 |
call getElementProperty(atypes, i, "is_Directional", thisProperty) |
136 |
PropertyMap(i)%is_Directional = thisProperty |
137 |
|
138 |
call getElementProperty(atypes, i, "is_LennardJones", thisProperty) |
139 |
PropertyMap(i)%is_LennardJones = thisProperty |
140 |
|
141 |
call getElementProperty(atypes, i, "is_Electrostatic", thisProperty) |
142 |
PropertyMap(i)%is_Electrostatic = thisProperty |
143 |
|
144 |
call getElementProperty(atypes, i, "is_Charge", thisProperty) |
145 |
PropertyMap(i)%is_Charge = thisProperty |
146 |
|
147 |
call getElementProperty(atypes, i, "is_Dipole", thisProperty) |
148 |
PropertyMap(i)%is_Dipole = thisProperty |
149 |
|
150 |
call getElementProperty(atypes, i, "is_Sticky", thisProperty) |
151 |
PropertyMap(i)%is_Sticky = thisProperty |
152 |
|
153 |
call getElementProperty(atypes, i, "is_GayBerne", thisProperty) |
154 |
PropertyMap(i)%is_GayBerne = thisProperty |
155 |
|
156 |
call getElementProperty(atypes, i, "is_EAM", thisProperty) |
157 |
PropertyMap(i)%is_EAM = thisProperty |
158 |
|
159 |
call getElementProperty(atypes, i, "is_Shape", thisProperty) |
160 |
PropertyMap(i)%is_Shape = thisProperty |
161 |
|
162 |
call getElementProperty(atypes, i, "is_FLARB", thisProperty) |
163 |
PropertyMap(i)%is_FLARB = thisProperty |
164 |
end do |
165 |
|
166 |
havePropertyMap = .true. |
167 |
|
168 |
end subroutine createPropertyMap |
169 |
|
170 |
subroutine setSimVariables() |
171 |
SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
172 |
SIM_uses_LennardJones = SimUsesLennardJones() |
173 |
SIM_uses_Electrostatics = SimUsesElectrostatics() |
174 |
SIM_uses_Charges = SimUsesCharges() |
175 |
SIM_uses_Dipoles = SimUsesDipoles() |
176 |
SIM_uses_Sticky = SimUsesSticky() |
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SIM_uses_GayBerne = SimUsesGayBerne() |
178 |
SIM_uses_EAM = SimUsesEAM() |
179 |
SIM_uses_Shapes = SimUsesShapes() |
180 |
SIM_uses_FLARB = SimUsesFLARB() |
181 |
SIM_uses_RF = SimUsesRF() |
182 |
SIM_requires_postpair_calc = SimRequiresPostpairCalc() |
183 |
SIM_requires_prepair_calc = SimRequiresPrepairCalc() |
184 |
SIM_uses_PBC = SimUsesPBC() |
185 |
|
186 |
haveSIMvariables = .true. |
187 |
|
188 |
return |
189 |
end subroutine setSimVariables |
190 |
|
191 |
subroutine doReadyCheck(error) |
192 |
integer, intent(out) :: error |
193 |
|
194 |
integer :: myStatus |
195 |
|
196 |
error = 0 |
197 |
|
198 |
if (.not. havePropertyMap) then |
199 |
|
200 |
myStatus = 0 |
201 |
|
202 |
call createPropertyMap(myStatus) |
203 |
|
204 |
if (myStatus .ne. 0) then |
205 |
write(default_error, *) 'createPropertyMap failed in doForces!' |
206 |
error = -1 |
207 |
return |
208 |
endif |
209 |
endif |
210 |
|
211 |
if (.not. haveSIMvariables) then |
212 |
call setSimVariables() |
213 |
endif |
214 |
|
215 |
if (.not. haveRlist) then |
216 |
write(default_error, *) 'rList has not been set in doForces!' |
217 |
error = -1 |
218 |
return |
219 |
endif |
220 |
|
221 |
if (.not. haveNeighborList) then |
222 |
write(default_error, *) 'neighbor list has not been initialized in doForces!' |
223 |
error = -1 |
224 |
return |
225 |
end if |
226 |
|
227 |
if (.not. haveSaneForceField) then |
228 |
write(default_error, *) 'Force Field is not sane in doForces!' |
229 |
error = -1 |
230 |
return |
231 |
end if |
232 |
|
233 |
#ifdef IS_MPI |
234 |
if (.not. isMPISimSet()) then |
235 |
write(default_error,*) "ERROR: mpiSimulation has not been initialized!" |
236 |
error = -1 |
237 |
return |
238 |
endif |
239 |
#endif |
240 |
return |
241 |
end subroutine doReadyCheck |
242 |
|
243 |
|
244 |
subroutine init_FF(use_RF_c, thisStat) |
245 |
|
246 |
logical, intent(in) :: use_RF_c |
247 |
|
248 |
integer, intent(out) :: thisStat |
249 |
integer :: my_status, nMatches |
250 |
integer, pointer :: MatchList(:) => null() |
251 |
real(kind=dp) :: rcut, rrf, rt, dielect |
252 |
|
253 |
!! assume things are copacetic, unless they aren't |
254 |
thisStat = 0 |
255 |
|
256 |
!! Fortran's version of a cast: |
257 |
FF_uses_RF = use_RF_c |
258 |
|
259 |
!! init_FF is called *after* all of the atom types have been |
260 |
!! defined in atype_module using the new_atype subroutine. |
261 |
!! |
262 |
!! this will scan through the known atypes and figure out what |
263 |
!! interactions are used by the force field. |
264 |
|
265 |
FF_uses_DirectionalAtoms = .false. |
266 |
FF_uses_LennardJones = .false. |
267 |
FF_uses_Electrostatic = .false. |
268 |
FF_uses_Charges = .false. |
269 |
FF_uses_Dipoles = .false. |
270 |
FF_uses_Sticky = .false. |
271 |
FF_uses_GayBerne = .false. |
272 |
FF_uses_EAM = .false. |
273 |
FF_uses_Shapes = .false. |
274 |
FF_uses_FLARB = .false. |
275 |
|
276 |
call getMatchingElementList(atypes, "is_Directional", .true., & |
277 |
nMatches, MatchList) |
278 |
if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true. |
279 |
|
280 |
call getMatchingElementList(atypes, "is_LennardJones", .true., & |
281 |
nMatches, MatchList) |
282 |
if (nMatches .gt. 0) FF_uses_LennardJones = .true. |
283 |
|
284 |
call getMatchingElementList(atypes, "is_Electrostatic", .true., & |
285 |
nMatches, MatchList) |
286 |
if (nMatches .gt. 0) then |
287 |
FF_uses_Electrostatic = .true. |
288 |
endif |
289 |
|
290 |
call getMatchingElementList(atypes, "is_Charge", .true., & |
291 |
nMatches, MatchList) |
292 |
if (nMatches .gt. 0) then |
293 |
FF_uses_charges = .true. |
294 |
FF_uses_electrostatic = .true. |
295 |
endif |
296 |
|
297 |
call getMatchingElementList(atypes, "is_Dipole", .true., & |
298 |
nMatches, MatchList) |
299 |
if (nMatches .gt. 0) then |
300 |
FF_uses_dipoles = .true. |
301 |
FF_uses_electrostatic = .true. |
302 |
FF_uses_DirectionalAtoms = .true. |
303 |
endif |
304 |
|
305 |
call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, & |
306 |
MatchList) |
307 |
if (nMatches .gt. 0) then |
308 |
FF_uses_Sticky = .true. |
309 |
FF_uses_DirectionalAtoms = .true. |
310 |
endif |
311 |
|
312 |
call getMatchingElementList(atypes, "is_GayBerne", .true., & |
313 |
nMatches, MatchList) |
314 |
if (nMatches .gt. 0) then |
315 |
FF_uses_GayBerne = .true. |
316 |
FF_uses_DirectionalAtoms = .true. |
317 |
endif |
318 |
|
319 |
call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList) |
320 |
if (nMatches .gt. 0) FF_uses_EAM = .true. |
321 |
|
322 |
call getMatchingElementList(atypes, "is_Shape", .true., & |
323 |
nMatches, MatchList) |
324 |
if (nMatches .gt. 0) then |
325 |
FF_uses_Shapes = .true. |
326 |
FF_uses_DirectionalAtoms = .true. |
327 |
endif |
328 |
|
329 |
call getMatchingElementList(atypes, "is_FLARB", .true., & |
330 |
nMatches, MatchList) |
331 |
if (nMatches .gt. 0) FF_uses_FLARB = .true. |
332 |
|
333 |
!! Assume sanity (for the sake of argument) |
334 |
haveSaneForceField = .true. |
335 |
|
336 |
!! check to make sure the FF_uses_RF setting makes sense |
337 |
|
338 |
if (FF_uses_dipoles) then |
339 |
if (FF_uses_RF) then |
340 |
dielect = getDielect() |
341 |
call initialize_rf(dielect) |
342 |
endif |
343 |
else |
344 |
if (FF_uses_RF) then |
345 |
write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
346 |
thisStat = -1 |
347 |
haveSaneForceField = .false. |
348 |
return |
349 |
endif |
350 |
endif |
351 |
|
352 |
!sticky module does not contain check_sticky_FF anymore |
353 |
!if (FF_uses_sticky) then |
354 |
! call check_sticky_FF(my_status) |
355 |
! if (my_status /= 0) then |
356 |
! thisStat = -1 |
357 |
! haveSaneForceField = .false. |
358 |
! return |
359 |
! end if |
360 |
!endif |
361 |
|
362 |
if (FF_uses_EAM) then |
363 |
call init_EAM_FF(my_status) |
364 |
if (my_status /= 0) then |
365 |
write(default_error, *) "init_EAM_FF returned a bad status" |
366 |
thisStat = -1 |
367 |
haveSaneForceField = .false. |
368 |
return |
369 |
end if |
370 |
endif |
371 |
|
372 |
if (FF_uses_GayBerne) then |
373 |
call check_gb_pair_FF(my_status) |
374 |
if (my_status .ne. 0) then |
375 |
thisStat = -1 |
376 |
haveSaneForceField = .false. |
377 |
return |
378 |
endif |
379 |
endif |
380 |
|
381 |
if (FF_uses_GayBerne .and. FF_uses_LennardJones) then |
382 |
endif |
383 |
|
384 |
if (.not. haveNeighborList) then |
385 |
!! Create neighbor lists |
386 |
call expandNeighborList(nLocal, my_status) |
387 |
if (my_Status /= 0) then |
388 |
write(default_error,*) "SimSetup: ExpandNeighborList returned error." |
389 |
thisStat = -1 |
390 |
return |
391 |
endif |
392 |
haveNeighborList = .true. |
393 |
endif |
394 |
|
395 |
end subroutine init_FF |
396 |
|
397 |
|
398 |
!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
399 |
!-------------------------------------------------------------> |
400 |
subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, & |
401 |
do_pot_c, do_stress_c, error) |
402 |
!! Position array provided by C, dimensioned by getNlocal |
403 |
real ( kind = dp ), dimension(3, nLocal) :: q |
404 |
!! molecular center-of-mass position array |
405 |
real ( kind = dp ), dimension(3, nGroups) :: q_group |
406 |
!! Rotation Matrix for each long range particle in simulation. |
407 |
real( kind = dp), dimension(9, nLocal) :: A |
408 |
!! Unit vectors for dipoles (lab frame) |
409 |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
410 |
!! Force array provided by C, dimensioned by getNlocal |
411 |
real ( kind = dp ), dimension(3,nLocal) :: f |
412 |
!! Torsion array provided by C, dimensioned by getNlocal |
413 |
real( kind = dp ), dimension(3,nLocal) :: t |
414 |
|
415 |
!! Stress Tensor |
416 |
real( kind = dp), dimension(9) :: tau |
417 |
real ( kind = dp ) :: pot |
418 |
logical ( kind = 2) :: do_pot_c, do_stress_c |
419 |
logical :: do_pot |
420 |
logical :: do_stress |
421 |
logical :: in_switching_region |
422 |
#ifdef IS_MPI |
423 |
real( kind = DP ) :: pot_local |
424 |
integer :: nAtomsInRow |
425 |
integer :: nAtomsInCol |
426 |
integer :: nprocs |
427 |
integer :: nGroupsInRow |
428 |
integer :: nGroupsInCol |
429 |
#endif |
430 |
integer :: natoms |
431 |
logical :: update_nlist |
432 |
integer :: i, j, jstart, jend, jnab |
433 |
integer :: istart, iend |
434 |
integer :: ia, jb, atom1, atom2 |
435 |
integer :: nlist |
436 |
real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij |
437 |
real( kind = DP ) :: sw, dswdr, swderiv, mf |
438 |
real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij |
439 |
real(kind=dp) :: rfpot, mu_i, virial |
440 |
integer :: me_i, me_j, n_in_i, n_in_j |
441 |
logical :: is_dp_i |
442 |
integer :: neighborListSize |
443 |
integer :: listerror, error |
444 |
integer :: localError |
445 |
integer :: propPack_i, propPack_j |
446 |
integer :: loopStart, loopEnd, loop |
447 |
|
448 |
real(kind=dp) :: listSkin = 1.0 |
449 |
|
450 |
!! initialize local variables |
451 |
|
452 |
#ifdef IS_MPI |
453 |
pot_local = 0.0_dp |
454 |
nAtomsInRow = getNatomsInRow(plan_atom_row) |
455 |
nAtomsInCol = getNatomsInCol(plan_atom_col) |
456 |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
457 |
nGroupsInCol = getNgroupsInCol(plan_group_col) |
458 |
#else |
459 |
natoms = nlocal |
460 |
#endif |
461 |
|
462 |
call doReadyCheck(localError) |
463 |
if ( localError .ne. 0 ) then |
464 |
call handleError("do_force_loop", "Not Initialized") |
465 |
error = -1 |
466 |
return |
467 |
end if |
468 |
call zero_work_arrays() |
469 |
|
470 |
do_pot = do_pot_c |
471 |
do_stress = do_stress_c |
472 |
|
473 |
! Gather all information needed by all force loops: |
474 |
|
475 |
#ifdef IS_MPI |
476 |
|
477 |
call gather(q, q_Row, plan_atom_row_3d) |
478 |
call gather(q, q_Col, plan_atom_col_3d) |
479 |
|
480 |
call gather(q_group, q_group_Row, plan_group_row_3d) |
481 |
call gather(q_group, q_group_Col, plan_group_col_3d) |
482 |
|
483 |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then |
484 |
call gather(eFrame, eFrame_Row, plan_atom_row_rotation) |
485 |
call gather(eFrame, eFrame_Col, plan_atom_col_rotation) |
486 |
|
487 |
call gather(A, A_Row, plan_atom_row_rotation) |
488 |
call gather(A, A_Col, plan_atom_col_rotation) |
489 |
endif |
490 |
|
491 |
#endif |
492 |
|
493 |
!! Begin force loop timing: |
494 |
#ifdef PROFILE |
495 |
call cpu_time(forceTimeInitial) |
496 |
nloops = nloops + 1 |
497 |
#endif |
498 |
|
499 |
loopEnd = PAIR_LOOP |
500 |
if (FF_RequiresPrepairCalc() .and. SIM_requires_prepair_calc) then |
501 |
loopStart = PREPAIR_LOOP |
502 |
else |
503 |
loopStart = PAIR_LOOP |
504 |
endif |
505 |
|
506 |
do loop = loopStart, loopEnd |
507 |
|
508 |
! See if we need to update neighbor lists |
509 |
! (but only on the first time through): |
510 |
if (loop .eq. loopStart) then |
511 |
#ifdef IS_MPI |
512 |
call checkNeighborList(nGroupsInRow, q_group_row, listSkin, & |
513 |
update_nlist) |
514 |
#else |
515 |
call checkNeighborList(nGroups, q_group, listSkin, & |
516 |
update_nlist) |
517 |
#endif |
518 |
endif |
519 |
|
520 |
if (update_nlist) then |
521 |
!! save current configuration and construct neighbor list |
522 |
#ifdef IS_MPI |
523 |
call saveNeighborList(nGroupsInRow, q_group_row) |
524 |
#else |
525 |
call saveNeighborList(nGroups, q_group) |
526 |
#endif |
527 |
neighborListSize = size(list) |
528 |
nlist = 0 |
529 |
endif |
530 |
|
531 |
istart = 1 |
532 |
#ifdef IS_MPI |
533 |
iend = nGroupsInRow |
534 |
#else |
535 |
iend = nGroups - 1 |
536 |
#endif |
537 |
outer: do i = istart, iend |
538 |
|
539 |
if (update_nlist) point(i) = nlist + 1 |
540 |
|
541 |
n_in_i = groupStartRow(i+1) - groupStartRow(i) |
542 |
|
543 |
if (update_nlist) then |
544 |
#ifdef IS_MPI |
545 |
jstart = 1 |
546 |
jend = nGroupsInCol |
547 |
#else |
548 |
jstart = i+1 |
549 |
jend = nGroups |
550 |
#endif |
551 |
else |
552 |
jstart = point(i) |
553 |
jend = point(i+1) - 1 |
554 |
! make sure group i has neighbors |
555 |
if (jstart .gt. jend) cycle outer |
556 |
endif |
557 |
|
558 |
do jnab = jstart, jend |
559 |
if (update_nlist) then |
560 |
j = jnab |
561 |
else |
562 |
j = list(jnab) |
563 |
endif |
564 |
|
565 |
#ifdef IS_MPI |
566 |
call get_interatomic_vector(q_group_Row(:,i), & |
567 |
q_group_Col(:,j), d_grp, rgrpsq) |
568 |
#else |
569 |
call get_interatomic_vector(q_group(:,i), & |
570 |
q_group(:,j), d_grp, rgrpsq) |
571 |
#endif |
572 |
|
573 |
if (rgrpsq < rlistsq) then |
574 |
if (update_nlist) then |
575 |
nlist = nlist + 1 |
576 |
|
577 |
if (nlist > neighborListSize) then |
578 |
#ifdef IS_MPI |
579 |
call expandNeighborList(nGroupsInRow, listerror) |
580 |
#else |
581 |
call expandNeighborList(nGroups, listerror) |
582 |
#endif |
583 |
if (listerror /= 0) then |
584 |
error = -1 |
585 |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
586 |
return |
587 |
end if |
588 |
neighborListSize = size(list) |
589 |
endif |
590 |
|
591 |
list(nlist) = j |
592 |
endif |
593 |
|
594 |
if (loop .eq. PAIR_LOOP) then |
595 |
vij = 0.0d0 |
596 |
fij(1:3) = 0.0d0 |
597 |
endif |
598 |
|
599 |
call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, & |
600 |
in_switching_region) |
601 |
|
602 |
n_in_j = groupStartCol(j+1) - groupStartCol(j) |
603 |
|
604 |
do ia = groupStartRow(i), groupStartRow(i+1)-1 |
605 |
|
606 |
atom1 = groupListRow(ia) |
607 |
|
608 |
inner: do jb = groupStartCol(j), groupStartCol(j+1)-1 |
609 |
|
610 |
atom2 = groupListCol(jb) |
611 |
|
612 |
if (skipThisPair(atom1, atom2)) cycle inner |
613 |
|
614 |
if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then |
615 |
d_atm(1:3) = d_grp(1:3) |
616 |
ratmsq = rgrpsq |
617 |
else |
618 |
#ifdef IS_MPI |
619 |
call get_interatomic_vector(q_Row(:,atom1), & |
620 |
q_Col(:,atom2), d_atm, ratmsq) |
621 |
#else |
622 |
call get_interatomic_vector(q(:,atom1), & |
623 |
q(:,atom2), d_atm, ratmsq) |
624 |
#endif |
625 |
endif |
626 |
|
627 |
if (loop .eq. PREPAIR_LOOP) then |
628 |
#ifdef IS_MPI |
629 |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
630 |
rgrpsq, d_grp, do_pot, do_stress, & |
631 |
eFrame, A, f, t, pot_local) |
632 |
#else |
633 |
call do_prepair(atom1, atom2, ratmsq, d_atm, sw, & |
634 |
rgrpsq, d_grp, do_pot, do_stress, & |
635 |
eFrame, A, f, t, pot) |
636 |
#endif |
637 |
else |
638 |
#ifdef IS_MPI |
639 |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
640 |
do_pot, & |
641 |
eFrame, A, f, t, pot_local, vpair, fpair) |
642 |
#else |
643 |
call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
644 |
do_pot, & |
645 |
eFrame, A, f, t, pot, vpair, fpair) |
646 |
#endif |
647 |
|
648 |
vij = vij + vpair |
649 |
fij(1:3) = fij(1:3) + fpair(1:3) |
650 |
endif |
651 |
enddo inner |
652 |
enddo |
653 |
|
654 |
if (loop .eq. PAIR_LOOP) then |
655 |
if (in_switching_region) then |
656 |
swderiv = vij*dswdr/rgrp |
657 |
fij(1) = fij(1) + swderiv*d_grp(1) |
658 |
fij(2) = fij(2) + swderiv*d_grp(2) |
659 |
fij(3) = fij(3) + swderiv*d_grp(3) |
660 |
|
661 |
do ia=groupStartRow(i), groupStartRow(i+1)-1 |
662 |
atom1=groupListRow(ia) |
663 |
mf = mfactRow(atom1) |
664 |
#ifdef IS_MPI |
665 |
f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf |
666 |
f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf |
667 |
f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf |
668 |
#else |
669 |
f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf |
670 |
f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf |
671 |
f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf |
672 |
#endif |
673 |
enddo |
674 |
|
675 |
do jb=groupStartCol(j), groupStartCol(j+1)-1 |
676 |
atom2=groupListCol(jb) |
677 |
mf = mfactCol(atom2) |
678 |
#ifdef IS_MPI |
679 |
f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf |
680 |
f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf |
681 |
f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf |
682 |
#else |
683 |
f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf |
684 |
f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf |
685 |
f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf |
686 |
#endif |
687 |
enddo |
688 |
endif |
689 |
|
690 |
if (do_stress) call add_stress_tensor(d_grp, fij) |
691 |
endif |
692 |
end if |
693 |
enddo |
694 |
enddo outer |
695 |
|
696 |
if (update_nlist) then |
697 |
#ifdef IS_MPI |
698 |
point(nGroupsInRow + 1) = nlist + 1 |
699 |
#else |
700 |
point(nGroups) = nlist + 1 |
701 |
#endif |
702 |
if (loop .eq. PREPAIR_LOOP) then |
703 |
! we just did the neighbor list update on the first |
704 |
! pass, so we don't need to do it |
705 |
! again on the second pass |
706 |
update_nlist = .false. |
707 |
endif |
708 |
endif |
709 |
|
710 |
if (loop .eq. PREPAIR_LOOP) then |
711 |
call do_preforce(nlocal, pot) |
712 |
endif |
713 |
|
714 |
enddo |
715 |
|
716 |
!! Do timing |
717 |
#ifdef PROFILE |
718 |
call cpu_time(forceTimeFinal) |
719 |
forceTime = forceTime + forceTimeFinal - forceTimeInitial |
720 |
#endif |
721 |
|
722 |
#ifdef IS_MPI |
723 |
!!distribute forces |
724 |
|
725 |
f_temp = 0.0_dp |
726 |
call scatter(f_Row,f_temp,plan_atom_row_3d) |
727 |
do i = 1,nlocal |
728 |
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
729 |
end do |
730 |
|
731 |
f_temp = 0.0_dp |
732 |
call scatter(f_Col,f_temp,plan_atom_col_3d) |
733 |
do i = 1,nlocal |
734 |
f(1:3,i) = f(1:3,i) + f_temp(1:3,i) |
735 |
end do |
736 |
|
737 |
if (FF_UsesDirectionalAtoms() .and. SIM_uses_DirectionalAtoms) then |
738 |
t_temp = 0.0_dp |
739 |
call scatter(t_Row,t_temp,plan_atom_row_3d) |
740 |
do i = 1,nlocal |
741 |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
742 |
end do |
743 |
t_temp = 0.0_dp |
744 |
call scatter(t_Col,t_temp,plan_atom_col_3d) |
745 |
|
746 |
do i = 1,nlocal |
747 |
t(1:3,i) = t(1:3,i) + t_temp(1:3,i) |
748 |
end do |
749 |
endif |
750 |
|
751 |
if (do_pot) then |
752 |
! scatter/gather pot_row into the members of my column |
753 |
call scatter(pot_Row, pot_Temp, plan_atom_row) |
754 |
|
755 |
! scatter/gather pot_local into all other procs |
756 |
! add resultant to get total pot |
757 |
do i = 1, nlocal |
758 |
pot_local = pot_local + pot_Temp(i) |
759 |
enddo |
760 |
|
761 |
pot_Temp = 0.0_DP |
762 |
|
763 |
call scatter(pot_Col, pot_Temp, plan_atom_col) |
764 |
do i = 1, nlocal |
765 |
pot_local = pot_local + pot_Temp(i) |
766 |
enddo |
767 |
|
768 |
endif |
769 |
#endif |
770 |
|
771 |
if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then |
772 |
|
773 |
if (FF_uses_RF .and. SIM_uses_RF) then |
774 |
|
775 |
#ifdef IS_MPI |
776 |
call scatter(rf_Row,rf,plan_atom_row_3d) |
777 |
call scatter(rf_Col,rf_Temp,plan_atom_col_3d) |
778 |
do i = 1,nlocal |
779 |
rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i) |
780 |
end do |
781 |
#endif |
782 |
|
783 |
do i = 1, nLocal |
784 |
|
785 |
rfpot = 0.0_DP |
786 |
#ifdef IS_MPI |
787 |
me_i = atid_row(i) |
788 |
#else |
789 |
me_i = atid(i) |
790 |
#endif |
791 |
|
792 |
if (PropertyMap(me_i)%is_Dipole) then |
793 |
|
794 |
mu_i = getDipoleMoment(me_i) |
795 |
|
796 |
!! The reaction field needs to include a self contribution |
797 |
!! to the field: |
798 |
call accumulate_self_rf(i, mu_i, eFrame) |
799 |
!! Get the reaction field contribution to the |
800 |
!! potential and torques: |
801 |
call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
802 |
#ifdef IS_MPI |
803 |
pot_local = pot_local + rfpot |
804 |
#else |
805 |
pot = pot + rfpot |
806 |
|
807 |
#endif |
808 |
endif |
809 |
enddo |
810 |
endif |
811 |
endif |
812 |
|
813 |
|
814 |
#ifdef IS_MPI |
815 |
|
816 |
if (do_pot) then |
817 |
pot = pot + pot_local |
818 |
!! we assume the c code will do the allreduce to get the total potential |
819 |
!! we could do it right here if we needed to... |
820 |
endif |
821 |
|
822 |
if (do_stress) then |
823 |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
824 |
mpi_comm_world,mpi_err) |
825 |
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
826 |
mpi_comm_world,mpi_err) |
827 |
endif |
828 |
|
829 |
#else |
830 |
|
831 |
if (do_stress) then |
832 |
tau = tau_Temp |
833 |
virial = virial_Temp |
834 |
endif |
835 |
|
836 |
#endif |
837 |
|
838 |
end subroutine do_force_loop |
839 |
|
840 |
subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
841 |
eFrame, A, f, t, pot, vpair, fpair) |
842 |
|
843 |
real( kind = dp ) :: pot, vpair, sw |
844 |
real( kind = dp ), dimension(3) :: fpair |
845 |
real( kind = dp ), dimension(nLocal) :: mfact |
846 |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
847 |
real( kind = dp ), dimension(9,nLocal) :: A |
848 |
real( kind = dp ), dimension(3,nLocal) :: f |
849 |
real( kind = dp ), dimension(3,nLocal) :: t |
850 |
|
851 |
logical, intent(inout) :: do_pot |
852 |
integer, intent(in) :: i, j |
853 |
real ( kind = dp ), intent(inout) :: rijsq |
854 |
real ( kind = dp ) :: r |
855 |
real ( kind = dp ), intent(inout) :: d(3) |
856 |
integer :: me_i, me_j |
857 |
|
858 |
r = sqrt(rijsq) |
859 |
vpair = 0.0d0 |
860 |
fpair(1:3) = 0.0d0 |
861 |
|
862 |
#ifdef IS_MPI |
863 |
me_i = atid_row(i) |
864 |
me_j = atid_col(j) |
865 |
#else |
866 |
me_i = atid(i) |
867 |
me_j = atid(j) |
868 |
#endif |
869 |
|
870 |
if (FF_uses_LennardJones .and. SIM_uses_LennardJones) then |
871 |
|
872 |
if ( PropertyMap(me_i)%is_LennardJones .and. & |
873 |
PropertyMap(me_j)%is_LennardJones ) then |
874 |
call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot) |
875 |
endif |
876 |
|
877 |
endif |
878 |
|
879 |
if (FF_uses_charges .and. SIM_uses_charges) then |
880 |
|
881 |
if (PropertyMap(me_i)%is_Charge .and. PropertyMap(me_j)%is_Charge) then |
882 |
call do_charge_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
883 |
pot, f, do_pot) |
884 |
endif |
885 |
|
886 |
endif |
887 |
|
888 |
if (FF_uses_dipoles .and. SIM_uses_dipoles) then |
889 |
|
890 |
if ( PropertyMap(me_i)%is_Dipole .and. PropertyMap(me_j)%is_Dipole) then |
891 |
call do_dipole_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
892 |
pot, eFrame, f, t, do_pot) |
893 |
if (FF_uses_RF .and. SIM_uses_RF) then |
894 |
call accumulate_rf(i, j, r, eFrame, sw) |
895 |
call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair) |
896 |
endif |
897 |
endif |
898 |
|
899 |
endif |
900 |
|
901 |
if (FF_uses_Sticky .and. SIM_uses_sticky) then |
902 |
|
903 |
if ( PropertyMap(me_i)%is_Sticky .and. PropertyMap(me_j)%is_Sticky) then |
904 |
call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
905 |
pot, A, f, t, do_pot) |
906 |
endif |
907 |
|
908 |
endif |
909 |
|
910 |
|
911 |
if (FF_uses_GayBerne .and. SIM_uses_GayBerne) then |
912 |
|
913 |
if ( PropertyMap(me_i)%is_GayBerne .and. & |
914 |
PropertyMap(me_j)%is_GayBerne) then |
915 |
call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
916 |
pot, A, f, t, do_pot) |
917 |
endif |
918 |
|
919 |
endif |
920 |
|
921 |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
922 |
|
923 |
if ( PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) then |
924 |
call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, & |
925 |
do_pot) |
926 |
endif |
927 |
|
928 |
endif |
929 |
|
930 |
if (FF_uses_Shapes .and. SIM_uses_Shapes) then |
931 |
|
932 |
if ( PropertyMap(me_i)%is_Shape .and. & |
933 |
PropertyMap(me_j)%is_Shape ) then |
934 |
call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, & |
935 |
pot, A, f, t, do_pot) |
936 |
endif |
937 |
|
938 |
endif |
939 |
|
940 |
end subroutine do_pair |
941 |
|
942 |
subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
943 |
do_pot, do_stress, eFrame, A, f, t, pot) |
944 |
|
945 |
real( kind = dp ) :: pot, sw |
946 |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
947 |
real (kind=dp), dimension(9,nLocal) :: A |
948 |
real (kind=dp), dimension(3,nLocal) :: f |
949 |
real (kind=dp), dimension(3,nLocal) :: t |
950 |
|
951 |
logical, intent(inout) :: do_pot, do_stress |
952 |
integer, intent(in) :: i, j |
953 |
real ( kind = dp ), intent(inout) :: rijsq, rcijsq |
954 |
real ( kind = dp ) :: r, rc |
955 |
real ( kind = dp ), intent(inout) :: d(3), dc(3) |
956 |
|
957 |
logical :: is_EAM_i, is_EAM_j |
958 |
|
959 |
integer :: me_i, me_j |
960 |
|
961 |
|
962 |
r = sqrt(rijsq) |
963 |
if (SIM_uses_molecular_cutoffs) then |
964 |
rc = sqrt(rcijsq) |
965 |
else |
966 |
rc = r |
967 |
endif |
968 |
|
969 |
|
970 |
#ifdef IS_MPI |
971 |
me_i = atid_row(i) |
972 |
me_j = atid_col(j) |
973 |
#else |
974 |
me_i = atid(i) |
975 |
me_j = atid(j) |
976 |
#endif |
977 |
|
978 |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
979 |
|
980 |
if (PropertyMap(me_i)%is_EAM .and. PropertyMap(me_j)%is_EAM) & |
981 |
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
982 |
|
983 |
endif |
984 |
|
985 |
end subroutine do_prepair |
986 |
|
987 |
|
988 |
subroutine do_preforce(nlocal,pot) |
989 |
integer :: nlocal |
990 |
real( kind = dp ) :: pot |
991 |
|
992 |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
993 |
call calc_EAM_preforce_Frho(nlocal,pot) |
994 |
endif |
995 |
|
996 |
|
997 |
end subroutine do_preforce |
998 |
|
999 |
|
1000 |
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
1001 |
|
1002 |
real (kind = dp), dimension(3) :: q_i |
1003 |
real (kind = dp), dimension(3) :: q_j |
1004 |
real ( kind = dp ), intent(out) :: r_sq |
1005 |
real( kind = dp ) :: d(3), scaled(3) |
1006 |
integer i |
1007 |
|
1008 |
d(1:3) = q_j(1:3) - q_i(1:3) |
1009 |
|
1010 |
! Wrap back into periodic box if necessary |
1011 |
if ( SIM_uses_PBC ) then |
1012 |
|
1013 |
if( .not.boxIsOrthorhombic ) then |
1014 |
! calc the scaled coordinates. |
1015 |
|
1016 |
scaled = matmul(HmatInv, d) |
1017 |
|
1018 |
! wrap the scaled coordinates |
1019 |
|
1020 |
scaled = scaled - anint(scaled) |
1021 |
|
1022 |
|
1023 |
! calc the wrapped real coordinates from the wrapped scaled |
1024 |
! coordinates |
1025 |
|
1026 |
d = matmul(Hmat,scaled) |
1027 |
|
1028 |
else |
1029 |
! calc the scaled coordinates. |
1030 |
|
1031 |
do i = 1, 3 |
1032 |
scaled(i) = d(i) * HmatInv(i,i) |
1033 |
|
1034 |
! wrap the scaled coordinates |
1035 |
|
1036 |
scaled(i) = scaled(i) - anint(scaled(i)) |
1037 |
|
1038 |
! calc the wrapped real coordinates from the wrapped scaled |
1039 |
! coordinates |
1040 |
|
1041 |
d(i) = scaled(i)*Hmat(i,i) |
1042 |
enddo |
1043 |
endif |
1044 |
|
1045 |
endif |
1046 |
|
1047 |
r_sq = dot_product(d,d) |
1048 |
|
1049 |
end subroutine get_interatomic_vector |
1050 |
|
1051 |
subroutine zero_work_arrays() |
1052 |
|
1053 |
#ifdef IS_MPI |
1054 |
|
1055 |
q_Row = 0.0_dp |
1056 |
q_Col = 0.0_dp |
1057 |
|
1058 |
q_group_Row = 0.0_dp |
1059 |
q_group_Col = 0.0_dp |
1060 |
|
1061 |
eFrame_Row = 0.0_dp |
1062 |
eFrame_Col = 0.0_dp |
1063 |
|
1064 |
A_Row = 0.0_dp |
1065 |
A_Col = 0.0_dp |
1066 |
|
1067 |
f_Row = 0.0_dp |
1068 |
f_Col = 0.0_dp |
1069 |
f_Temp = 0.0_dp |
1070 |
|
1071 |
t_Row = 0.0_dp |
1072 |
t_Col = 0.0_dp |
1073 |
t_Temp = 0.0_dp |
1074 |
|
1075 |
pot_Row = 0.0_dp |
1076 |
pot_Col = 0.0_dp |
1077 |
pot_Temp = 0.0_dp |
1078 |
|
1079 |
rf_Row = 0.0_dp |
1080 |
rf_Col = 0.0_dp |
1081 |
rf_Temp = 0.0_dp |
1082 |
|
1083 |
#endif |
1084 |
|
1085 |
if (FF_uses_EAM .and. SIM_uses_EAM) then |
1086 |
call clean_EAM() |
1087 |
endif |
1088 |
|
1089 |
rf = 0.0_dp |
1090 |
tau_Temp = 0.0_dp |
1091 |
virial_Temp = 0.0_dp |
1092 |
end subroutine zero_work_arrays |
1093 |
|
1094 |
function skipThisPair(atom1, atom2) result(skip_it) |
1095 |
integer, intent(in) :: atom1 |
1096 |
integer, intent(in), optional :: atom2 |
1097 |
logical :: skip_it |
1098 |
integer :: unique_id_1, unique_id_2 |
1099 |
integer :: me_i,me_j |
1100 |
integer :: i |
1101 |
|
1102 |
skip_it = .false. |
1103 |
|
1104 |
!! there are a number of reasons to skip a pair or a particle |
1105 |
!! mostly we do this to exclude atoms who are involved in short |
1106 |
!! range interactions (bonds, bends, torsions), but we also need |
1107 |
!! to exclude some overcounted interactions that result from |
1108 |
!! the parallel decomposition |
1109 |
|
1110 |
#ifdef IS_MPI |
1111 |
!! in MPI, we have to look up the unique IDs for each atom |
1112 |
unique_id_1 = AtomRowToGlobal(atom1) |
1113 |
#else |
1114 |
!! in the normal loop, the atom numbers are unique |
1115 |
unique_id_1 = atom1 |
1116 |
#endif |
1117 |
|
1118 |
!! We were called with only one atom, so just check the global exclude |
1119 |
!! list for this atom |
1120 |
if (.not. present(atom2)) then |
1121 |
do i = 1, nExcludes_global |
1122 |
if (excludesGlobal(i) == unique_id_1) then |
1123 |
skip_it = .true. |
1124 |
return |
1125 |
end if |
1126 |
end do |
1127 |
return |
1128 |
end if |
1129 |
|
1130 |
#ifdef IS_MPI |
1131 |
unique_id_2 = AtomColToGlobal(atom2) |
1132 |
#else |
1133 |
unique_id_2 = atom2 |
1134 |
#endif |
1135 |
|
1136 |
#ifdef IS_MPI |
1137 |
!! this situation should only arise in MPI simulations |
1138 |
if (unique_id_1 == unique_id_2) then |
1139 |
skip_it = .true. |
1140 |
return |
1141 |
end if |
1142 |
|
1143 |
!! this prevents us from doing the pair on multiple processors |
1144 |
if (unique_id_1 < unique_id_2) then |
1145 |
if (mod(unique_id_1 + unique_id_2,2) == 0) then |
1146 |
skip_it = .true. |
1147 |
return |
1148 |
endif |
1149 |
else |
1150 |
if (mod(unique_id_1 + unique_id_2,2) == 1) then |
1151 |
skip_it = .true. |
1152 |
return |
1153 |
endif |
1154 |
endif |
1155 |
#endif |
1156 |
|
1157 |
!! the rest of these situations can happen in all simulations: |
1158 |
do i = 1, nExcludes_global |
1159 |
if ((excludesGlobal(i) == unique_id_1) .or. & |
1160 |
(excludesGlobal(i) == unique_id_2)) then |
1161 |
skip_it = .true. |
1162 |
return |
1163 |
endif |
1164 |
enddo |
1165 |
|
1166 |
do i = 1, nSkipsForAtom(atom1) |
1167 |
if (skipsForAtom(atom1, i) .eq. unique_id_2) then |
1168 |
skip_it = .true. |
1169 |
return |
1170 |
endif |
1171 |
end do |
1172 |
|
1173 |
return |
1174 |
end function skipThisPair |
1175 |
|
1176 |
function FF_UsesDirectionalAtoms() result(doesit) |
1177 |
logical :: doesit |
1178 |
doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. & |
1179 |
FF_uses_Sticky .or. FF_uses_GayBerne .or. FF_uses_Shapes |
1180 |
end function FF_UsesDirectionalAtoms |
1181 |
|
1182 |
function FF_RequiresPrepairCalc() result(doesit) |
1183 |
logical :: doesit |
1184 |
doesit = FF_uses_EAM |
1185 |
end function FF_RequiresPrepairCalc |
1186 |
|
1187 |
function FF_RequiresPostpairCalc() result(doesit) |
1188 |
logical :: doesit |
1189 |
doesit = FF_uses_RF |
1190 |
end function FF_RequiresPostpairCalc |
1191 |
|
1192 |
#ifdef PROFILE |
1193 |
function getforcetime() result(totalforcetime) |
1194 |
real(kind=dp) :: totalforcetime |
1195 |
totalforcetime = forcetime |
1196 |
end function getforcetime |
1197 |
#endif |
1198 |
|
1199 |
!! This cleans componets of force arrays belonging only to fortran |
1200 |
|
1201 |
subroutine add_stress_tensor(dpair, fpair) |
1202 |
|
1203 |
real( kind = dp ), dimension(3), intent(in) :: dpair, fpair |
1204 |
|
1205 |
! because the d vector is the rj - ri vector, and |
1206 |
! because fx, fy, fz are the force on atom i, we need a |
1207 |
! negative sign here: |
1208 |
|
1209 |
tau_Temp(1) = tau_Temp(1) - dpair(1) * fpair(1) |
1210 |
tau_Temp(2) = tau_Temp(2) - dpair(1) * fpair(2) |
1211 |
tau_Temp(3) = tau_Temp(3) - dpair(1) * fpair(3) |
1212 |
tau_Temp(4) = tau_Temp(4) - dpair(2) * fpair(1) |
1213 |
tau_Temp(5) = tau_Temp(5) - dpair(2) * fpair(2) |
1214 |
tau_Temp(6) = tau_Temp(6) - dpair(2) * fpair(3) |
1215 |
tau_Temp(7) = tau_Temp(7) - dpair(3) * fpair(1) |
1216 |
tau_Temp(8) = tau_Temp(8) - dpair(3) * fpair(2) |
1217 |
tau_Temp(9) = tau_Temp(9) - dpair(3) * fpair(3) |
1218 |
|
1219 |
virial_Temp = virial_Temp + & |
1220 |
(tau_Temp(1) + tau_Temp(5) + tau_Temp(9)) |
1221 |
|
1222 |
end subroutine add_stress_tensor |
1223 |
|
1224 |
end module doForces |
1225 |
|
1226 |
!! Interfaces for C programs to module.... |
1227 |
|
1228 |
subroutine initFortranFF(use_RF_c, thisStat) |
1229 |
use doForces, ONLY: init_FF |
1230 |
logical, intent(in) :: use_RF_c |
1231 |
|
1232 |
integer, intent(out) :: thisStat |
1233 |
call init_FF(use_RF_c, thisStat) |
1234 |
|
1235 |
end subroutine initFortranFF |
1236 |
|
1237 |
subroutine doForceloop(q, q_group, A, eFrame, f, t, tau, pot, & |
1238 |
do_pot_c, do_stress_c, error) |
1239 |
|
1240 |
use definitions, ONLY: dp |
1241 |
use simulation |
1242 |
use doForces, ONLY: do_force_loop |
1243 |
!! Position array provided by C, dimensioned by getNlocal |
1244 |
real ( kind = dp ), dimension(3, nLocal) :: q |
1245 |
!! molecular center-of-mass position array |
1246 |
real ( kind = dp ), dimension(3, nGroups) :: q_group |
1247 |
!! Rotation Matrix for each long range particle in simulation. |
1248 |
real( kind = dp), dimension(9, nLocal) :: A |
1249 |
!! Unit vectors for dipoles (lab frame) |
1250 |
real( kind = dp ), dimension(9,nLocal) :: eFrame |
1251 |
!! Force array provided by C, dimensioned by getNlocal |
1252 |
real ( kind = dp ), dimension(3,nLocal) :: f |
1253 |
!! Torsion array provided by C, dimensioned by getNlocal |
1254 |
real( kind = dp ), dimension(3,nLocal) :: t |
1255 |
|
1256 |
!! Stress Tensor |
1257 |
real( kind = dp), dimension(9) :: tau |
1258 |
real ( kind = dp ) :: pot |
1259 |
logical ( kind = 2) :: do_pot_c, do_stress_c |
1260 |
integer :: error |
1261 |
|
1262 |
call do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, & |
1263 |
do_pot_c, do_stress_c, error) |
1264 |
|
1265 |
end subroutine doForceloop |