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!! @author Charles F. Vardeman II |
6 |
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!! @author Matthew Meineke |
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< |
!! @version $Id: do_Forces.F90,v 1.13 2003-04-08 22:38:43 chuckv Exp $, $Date: 2003-04-08 22:38:43 $, $Name: not supported by cvs2svn $, $Revision: 1.13 $ |
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!! @version $Id: do_Forces.F90,v 1.31 2003-10-04 18:46:12 chuckv Exp $, $Date: 2003-10-04 18:46:12 $, $Name: not supported by cvs2svn $, $Revision: 1.31 $ |
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module do_Forces |
10 |
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use force_globals |
17 |
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use dipole_dipole |
18 |
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use reaction_field |
19 |
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use gb_pair |
20 |
+ |
use vector_class |
21 |
+ |
use eam |
22 |
+ |
use status |
23 |
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#ifdef IS_MPI |
24 |
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use mpiSimulation |
25 |
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#endif |
30 |
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#define __FORTRAN90 |
31 |
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#include "fForceField.h" |
32 |
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|
33 |
< |
logical, save :: do_forces_initialized = .false. |
33 |
> |
logical, save :: do_forces_initialized = .false., haveRlist = .false. |
34 |
> |
logical, save :: havePolicies = .false. |
35 |
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logical, save :: FF_uses_LJ |
36 |
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logical, save :: FF_uses_sticky |
37 |
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logical, save :: FF_uses_dipoles |
39 |
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logical, save :: FF_uses_GB |
40 |
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logical, save :: FF_uses_EAM |
41 |
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|
42 |
+ |
real(kind=dp), save :: rlist, rlistsq |
43 |
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|
44 |
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public :: init_FF |
45 |
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public :: do_force_loop |
46 |
+ |
public :: setRlistDF |
47 |
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|
48 |
+ |
#ifdef PROFILE |
49 |
+ |
real(kind = dp) :: forceTime |
50 |
+ |
real(kind = dp) :: forceTimeInitial, forceTimeFinal |
51 |
+ |
real(kind = dp) :: globalForceTime |
52 |
+ |
real(kind = dp) :: maxForceTime |
53 |
+ |
integer, save :: nloops = 0 |
54 |
+ |
#endif |
55 |
+ |
|
56 |
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contains |
57 |
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|
58 |
+ |
subroutine setRlistDF( this_rlist ) |
59 |
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|
60 |
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real(kind=dp) :: this_rlist |
61 |
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|
62 |
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rlist = this_rlist |
63 |
+ |
rlistsq = rlist * rlist |
64 |
+ |
|
65 |
+ |
haveRlist = .true. |
66 |
+ |
if( havePolicies ) do_forces_initialized = .true. |
67 |
+ |
|
68 |
+ |
end subroutine setRlistDF |
69 |
+ |
|
70 |
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subroutine init_FF(LJMIXPOLICY, use_RF_c, thisStat) |
71 |
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|
72 |
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integer, intent(in) :: LJMIXPOLICY |
114 |
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!! check to make sure the FF_uses_RF setting makes sense |
115 |
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|
116 |
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if (FF_uses_dipoles) then |
90 |
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rrf = getRrf() |
91 |
– |
rt = getRt() |
92 |
– |
call initialize_dipole(rrf, rt) |
117 |
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if (FF_uses_RF) then |
118 |
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dielect = getDielect() |
119 |
< |
call initialize_rf(rrf, rt, dielect) |
119 |
> |
call initialize_rf(dielect) |
120 |
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endif |
121 |
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else |
122 |
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if (FF_uses_RF) then |
124 |
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thisStat = -1 |
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return |
126 |
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endif |
127 |
< |
endif |
127 |
> |
endif |
128 |
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|
129 |
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if (FF_uses_LJ) then |
130 |
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|
107 |
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call getRcut(rcut) |
108 |
– |
|
131 |
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select case (LJMIXPOLICY) |
132 |
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case (LB_MIXING_RULE) |
133 |
< |
call init_lj_FF(LB_MIXING_RULE, rcut, my_status) |
133 |
> |
call init_lj_FF(LB_MIXING_RULE, my_status) |
134 |
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case (EXPLICIT_MIXING_RULE) |
135 |
< |
call init_lj_FF(EXPLICIT_MIXING_RULE, rcut, my_status) |
135 |
> |
call init_lj_FF(EXPLICIT_MIXING_RULE, my_status) |
136 |
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case default |
137 |
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write(default_error,*) 'unknown LJ Mixing Policy!' |
138 |
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thisStat = -1 |
151 |
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return |
152 |
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end if |
153 |
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endif |
154 |
+ |
|
155 |
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|
156 |
+ |
if (FF_uses_EAM) then |
157 |
+ |
call init_EAM_FF(my_status) |
158 |
+ |
if (my_status /= 0) then |
159 |
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write(*,*) "init_EAM_FF returned a bad status" |
160 |
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thisStat = -1 |
161 |
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return |
162 |
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end if |
163 |
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endif |
164 |
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|
165 |
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|
166 |
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|
167 |
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if (FF_uses_GB) then |
168 |
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call check_gb_pair_FF(my_status) |
183 |
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return |
184 |
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endif |
185 |
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endif |
186 |
+ |
|
187 |
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|
188 |
< |
do_forces_initialized = .true. |
189 |
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|
188 |
> |
havePolicies = .true. |
189 |
> |
if( haveRlist ) do_forces_initialized = .true. |
190 |
> |
|
191 |
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end subroutine init_FF |
192 |
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|
193 |
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|
215 |
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real( kind = DP ) :: pot_local |
216 |
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integer :: nrow |
217 |
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integer :: ncol |
218 |
+ |
integer :: nprocs |
219 |
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#endif |
220 |
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integer :: nlocal |
221 |
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integer :: natoms |
222 |
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logical :: update_nlist |
223 |
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integer :: i, j, jbeg, jend, jnab |
224 |
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integer :: nlist |
225 |
< |
real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut |
225 |
> |
real( kind = DP ) :: rijsq |
226 |
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real(kind=dp),dimension(3) :: d |
227 |
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real(kind=dp) :: rfpot, mu_i, virial |
228 |
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integer :: me_i |
231 |
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integer :: listerror, error |
232 |
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integer :: localError |
233 |
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|
234 |
+ |
real(kind=dp) :: listSkin = 1.0 |
235 |
+ |
|
236 |
+ |
|
237 |
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!! initialize local variables |
238 |
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|
239 |
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#ifdef IS_MPI |
245 |
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nlocal = getNlocal() |
246 |
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natoms = nlocal |
247 |
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#endif |
248 |
< |
|
209 |
< |
call getRcut(rcut,rc2=rcutsq) |
210 |
< |
call getRlist(rlist,rlistsq) |
211 |
< |
|
248 |
> |
|
249 |
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call check_initialization(localError) |
250 |
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if ( localError .ne. 0 ) then |
251 |
+ |
call handleError("do_force_loop","Not Initialized") |
252 |
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error = -1 |
253 |
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return |
254 |
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end if |
256 |
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|
257 |
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do_pot = do_pot_c |
258 |
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do_stress = do_stress_c |
221 |
– |
|
259 |
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|
260 |
+ |
|
261 |
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! Gather all information needed by all force loops: |
262 |
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|
263 |
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#ifdef IS_MPI |
274 |
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endif |
275 |
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|
276 |
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#endif |
277 |
< |
|
277 |
> |
|
278 |
> |
!! Begin force loop timing: |
279 |
> |
#ifdef PROFILE |
280 |
> |
call cpu_time(forceTimeInitial) |
281 |
> |
nloops = nloops + 1 |
282 |
> |
#endif |
283 |
> |
|
284 |
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if (FF_RequiresPrepairCalc() .and. SimRequiresPrepairCalc()) then |
285 |
|
!! See if we need to update neighbor lists |
286 |
< |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
286 |
> |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
287 |
|
!! if_mpi_gather_stuff_for_prepair |
288 |
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!! do_prepair_loop_if_needed |
289 |
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!! if_mpi_scatter_stuff_from_prepair |
290 |
|
!! if_mpi_gather_stuff_from_prepair_to_main_loop |
291 |
< |
else |
292 |
< |
!! See if we need to update neighbor lists |
293 |
< |
call checkNeighborList(nlocal, q, rcut, rlist, update_nlist) |
291 |
> |
|
292 |
> |
!--------------------PREFORCE LOOP----------->>>>>>>>>>>>>>>>>>>>>>>>>>> |
293 |
> |
#ifdef IS_MPI |
294 |
> |
|
295 |
> |
if (update_nlist) then |
296 |
> |
|
297 |
> |
!! save current configuration, construct neighbor list, |
298 |
> |
!! and calculate forces |
299 |
> |
call saveNeighborList(nlocal, q) |
300 |
> |
|
301 |
> |
neighborListSize = size(list) |
302 |
> |
nlist = 0 |
303 |
> |
|
304 |
> |
do i = 1, nrow |
305 |
> |
point(i) = nlist + 1 |
306 |
> |
|
307 |
> |
prepair_inner: do j = 1, ncol |
308 |
> |
|
309 |
> |
if (skipThisPair(i,j)) cycle prepair_inner |
310 |
> |
|
311 |
> |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
312 |
> |
|
313 |
> |
if (rijsq < rlistsq) then |
314 |
> |
|
315 |
> |
nlist = nlist + 1 |
316 |
> |
|
317 |
> |
if (nlist > neighborListSize) then |
318 |
> |
call expandNeighborList(nlocal, listerror) |
319 |
> |
if (listerror /= 0) then |
320 |
> |
error = -1 |
321 |
> |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
322 |
> |
return |
323 |
> |
end if |
324 |
> |
neighborListSize = size(list) |
325 |
> |
endif |
326 |
> |
|
327 |
> |
list(nlist) = j |
328 |
> |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot_local) |
329 |
> |
endif |
330 |
> |
enddo prepair_inner |
331 |
> |
enddo |
332 |
> |
|
333 |
> |
point(nrow + 1) = nlist + 1 |
334 |
> |
|
335 |
> |
else !! (of update_check) |
336 |
> |
|
337 |
> |
! use the list to find the neighbors |
338 |
> |
do i = 1, nrow |
339 |
> |
JBEG = POINT(i) |
340 |
> |
JEND = POINT(i+1) - 1 |
341 |
> |
! check thiat molecule i has neighbors |
342 |
> |
if (jbeg .le. jend) then |
343 |
> |
|
344 |
> |
do jnab = jbeg, jend |
345 |
> |
j = list(jnab) |
346 |
> |
|
347 |
> |
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
348 |
> |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
349 |
> |
u_l, A, f, t, pot_local) |
350 |
> |
|
351 |
> |
enddo |
352 |
> |
endif |
353 |
> |
enddo |
354 |
|
endif |
355 |
|
|
356 |
+ |
#else |
357 |
+ |
|
358 |
+ |
if (update_nlist) then |
359 |
+ |
|
360 |
+ |
! save current configuration, contruct neighbor list, |
361 |
+ |
! and calculate forces |
362 |
+ |
call saveNeighborList(natoms, q) |
363 |
+ |
|
364 |
+ |
neighborListSize = size(list) |
365 |
+ |
|
366 |
+ |
nlist = 0 |
367 |
+ |
|
368 |
+ |
do i = 1, natoms-1 |
369 |
+ |
point(i) = nlist + 1 |
370 |
+ |
|
371 |
+ |
prepair_inner: do j = i+1, natoms |
372 |
+ |
|
373 |
+ |
if (skipThisPair(i,j)) cycle prepair_inner |
374 |
+ |
|
375 |
+ |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
376 |
+ |
|
377 |
+ |
|
378 |
+ |
if (rijsq < rlistsq) then |
379 |
+ |
|
380 |
+ |
|
381 |
+ |
nlist = nlist + 1 |
382 |
+ |
|
383 |
+ |
if (nlist > neighborListSize) then |
384 |
+ |
call expandNeighborList(natoms, listerror) |
385 |
+ |
if (listerror /= 0) then |
386 |
+ |
error = -1 |
387 |
+ |
write(DEFAULT_ERROR,*) "ERROR: nlist > list size and max allocations exceeded." |
388 |
+ |
return |
389 |
+ |
end if |
390 |
+ |
neighborListSize = size(list) |
391 |
+ |
endif |
392 |
+ |
|
393 |
+ |
list(nlist) = j |
394 |
+ |
|
395 |
+ |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
396 |
+ |
u_l, A, f, t, pot) |
397 |
+ |
|
398 |
+ |
endif |
399 |
+ |
enddo prepair_inner |
400 |
+ |
enddo |
401 |
+ |
|
402 |
+ |
point(natoms) = nlist + 1 |
403 |
+ |
|
404 |
+ |
else !! (update) |
405 |
+ |
|
406 |
+ |
! use the list to find the neighbors |
407 |
+ |
do i = 1, natoms-1 |
408 |
+ |
JBEG = POINT(i) |
409 |
+ |
JEND = POINT(i+1) - 1 |
410 |
+ |
! check thiat molecule i has neighbors |
411 |
+ |
if (jbeg .le. jend) then |
412 |
+ |
|
413 |
+ |
do jnab = jbeg, jend |
414 |
+ |
j = list(jnab) |
415 |
+ |
|
416 |
+ |
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
417 |
+ |
call do_prepair(i, j, rijsq, d, do_pot, do_stress, & |
418 |
+ |
u_l, A, f, t, pot) |
419 |
+ |
|
420 |
+ |
enddo |
421 |
+ |
endif |
422 |
+ |
enddo |
423 |
+ |
endif |
424 |
+ |
#endif |
425 |
+ |
!! Do rest of preforce calculations |
426 |
+ |
!! do necessary preforce calculations |
427 |
+ |
call do_preforce(nlocal,pot) |
428 |
+ |
! we have already updated the neighbor list set it to false... |
429 |
+ |
update_nlist = .false. |
430 |
+ |
else |
431 |
+ |
!! See if we need to update neighbor lists for non pre-pair |
432 |
+ |
call checkNeighborList(nlocal, q, listSkin, update_nlist) |
433 |
+ |
endif |
434 |
+ |
|
435 |
+ |
|
436 |
+ |
|
437 |
+ |
|
438 |
+ |
|
439 |
+ |
!---------------------------------MAIN Pair LOOP->>>>>>>>>>>>>>>>>>>>>>>>>>>> |
440 |
+ |
|
441 |
+ |
|
442 |
+ |
|
443 |
+ |
|
444 |
+ |
|
445 |
|
#ifdef IS_MPI |
446 |
|
|
447 |
|
if (update_nlist) then |
462 |
|
|
463 |
|
call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
464 |
|
|
465 |
< |
if (rijsq < rlistsq) then |
465 |
> |
if (rijsq < rlistsq) then |
466 |
|
|
467 |
|
nlist = nlist + 1 |
468 |
|
|
478 |
|
|
479 |
|
list(nlist) = j |
480 |
|
|
481 |
< |
if (rijsq < rcutsq) then |
482 |
< |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
483 |
< |
u_l, A, f, t, pot_local) |
291 |
< |
endif |
481 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
482 |
> |
u_l, A, f, t, pot_local) |
483 |
> |
|
484 |
|
endif |
485 |
|
enddo inner |
486 |
|
enddo |
530 |
|
call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
531 |
|
|
532 |
|
|
533 |
< |
if (rijsq < rlistsq) then |
533 |
> |
if (rijsq < rlistsq) then |
534 |
|
|
535 |
|
nlist = nlist + 1 |
536 |
|
|
546 |
|
|
547 |
|
list(nlist) = j |
548 |
|
|
549 |
< |
if (rijsq < rcutsq) then |
358 |
< |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
549 |
> |
call do_pair(i, j, rijsq, d, do_pot, do_stress, & |
550 |
|
u_l, A, f, t, pot) |
551 |
< |
endif |
551 |
> |
|
552 |
|
endif |
553 |
|
enddo inner |
554 |
|
enddo |
579 |
|
#endif |
580 |
|
|
581 |
|
! phew, done with main loop. |
582 |
< |
|
582 |
> |
|
583 |
> |
!! Do timing |
584 |
> |
#ifdef PROFILE |
585 |
> |
call cpu_time(forceTimeFinal) |
586 |
> |
forceTime = forceTime + forceTimeFinal - forceTimeInitial |
587 |
> |
#endif |
588 |
> |
|
589 |
> |
|
590 |
|
#ifdef IS_MPI |
591 |
|
!!distribute forces |
592 |
|
|
686 |
|
endif |
687 |
|
|
688 |
|
if (do_stress) then |
689 |
< |
call mpi_allreduce(tau_Temp, tau,9,mpi_double_precision,mpi_sum, & |
689 |
> |
call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, & |
690 |
|
mpi_comm_world,mpi_err) |
691 |
|
call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, & |
692 |
|
mpi_comm_world,mpi_err) |
700 |
|
endif |
701 |
|
|
702 |
|
#endif |
703 |
< |
|
703 |
> |
|
704 |
> |
#ifdef PROFILE |
705 |
> |
if (do_pot) then |
706 |
> |
|
707 |
> |
#ifdef IS_MPI |
708 |
> |
|
709 |
> |
|
710 |
> |
call printCommTime() |
711 |
> |
|
712 |
> |
call mpi_allreduce(forceTime,globalForceTime,1,MPI_DOUBLE_PRECISION, & |
713 |
> |
mpi_sum,mpi_comm_world,mpi_err) |
714 |
> |
|
715 |
> |
call mpi_allreduce(forceTime,maxForceTime,1,MPI_DOUBLE_PRECISION, & |
716 |
> |
MPI_MAX,mpi_comm_world,mpi_err) |
717 |
> |
|
718 |
> |
call mpi_comm_size( MPI_COMM_WORLD, nprocs,mpi_err) |
719 |
> |
|
720 |
> |
if (getMyNode() == 0) then |
721 |
> |
write(*,*) "Total processor time spent in force calculations is: ", globalForceTime |
722 |
> |
write(*,*) "Total Time spent in force loop per processor is: ", globalforceTime/nprocs |
723 |
> |
write(*,*) "Maximum force time on any processor is: ", maxForceTime |
724 |
> |
end if |
725 |
> |
#else |
726 |
> |
write(*,*) "Time spent in force loop is: ", forceTime |
727 |
> |
#endif |
728 |
> |
|
729 |
> |
|
730 |
> |
endif |
731 |
> |
|
732 |
> |
#endif |
733 |
> |
|
734 |
> |
|
735 |
> |
|
736 |
|
end subroutine do_force_loop |
737 |
|
|
738 |
|
subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
751 |
|
logical :: is_LJ_i, is_LJ_j |
752 |
|
logical :: is_DP_i, is_DP_j |
753 |
|
logical :: is_GB_i, is_GB_j |
754 |
+ |
logical :: is_EAM_i,is_EAM_j |
755 |
|
logical :: is_Sticky_i, is_Sticky_j |
756 |
|
integer :: me_i, me_j |
757 |
|
|
758 |
|
r = sqrt(rijsq) |
759 |
|
|
760 |
|
#ifdef IS_MPI |
761 |
+ |
if (tagRow(i) .eq. tagColumn(j)) then |
762 |
+ |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
763 |
+ |
endif |
764 |
|
|
765 |
|
me_i = atid_row(i) |
766 |
|
me_j = atid_col(j) |
785 |
|
call getElementProperty(atypes, me_j, "is_DP", is_DP_j) |
786 |
|
|
787 |
|
if ( is_DP_i .and. is_DP_j ) then |
554 |
– |
|
788 |
|
call do_dipole_pair(i, j, d, r, rijsq, pot, u_l, f, t, & |
789 |
|
do_pot, do_stress) |
790 |
|
if (FF_uses_RF .and. SimUsesRF()) then |
809 |
|
|
810 |
|
if (FF_uses_GB .and. SimUsesGB()) then |
811 |
|
|
812 |
+ |
|
813 |
|
call getElementProperty(atypes, me_i, "is_GB", is_GB_i) |
814 |
|
call getElementProperty(atypes, me_j, "is_GB", is_GB_j) |
815 |
|
|
819 |
|
endif |
820 |
|
endif |
821 |
|
|
822 |
+ |
|
823 |
+ |
|
824 |
+ |
if (FF_uses_EAM .and. SimUsesEAM()) then |
825 |
+ |
call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i) |
826 |
+ |
call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j) |
827 |
+ |
|
828 |
+ |
if ( is_EAM_i .and. is_EAM_j ) & |
829 |
+ |
call do_eam_pair(i, j, d, r, rijsq, pot, f, do_pot, do_stress) |
830 |
+ |
endif |
831 |
+ |
|
832 |
+ |
|
833 |
+ |
|
834 |
+ |
|
835 |
|
end subroutine do_pair |
836 |
+ |
|
837 |
+ |
|
838 |
+ |
|
839 |
+ |
subroutine do_prepair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
840 |
+ |
real( kind = dp ) :: pot |
841 |
+ |
real( kind = dp ), dimension(3,getNlocal()) :: u_l |
842 |
+ |
real (kind=dp), dimension(9,getNlocal()) :: A |
843 |
+ |
real (kind=dp), dimension(3,getNlocal()) :: f |
844 |
+ |
real (kind=dp), dimension(3,getNlocal()) :: t |
845 |
+ |
|
846 |
+ |
logical, intent(inout) :: do_pot, do_stress |
847 |
+ |
integer, intent(in) :: i, j |
848 |
+ |
real ( kind = dp ), intent(inout) :: rijsq |
849 |
+ |
real ( kind = dp ) :: r |
850 |
+ |
real ( kind = dp ), intent(inout) :: d(3) |
851 |
+ |
|
852 |
+ |
logical :: is_EAM_i, is_EAM_j |
853 |
+ |
|
854 |
+ |
integer :: me_i, me_j |
855 |
+ |
|
856 |
+ |
r = sqrt(rijsq) |
857 |
+ |
|
858 |
|
|
859 |
+ |
#ifdef IS_MPI |
860 |
+ |
if (tagRow(i) .eq. tagColumn(j)) then |
861 |
+ |
write(0,*) 'do_pair is doing', i , j, tagRow(i), tagColumn(j) |
862 |
+ |
endif |
863 |
+ |
|
864 |
+ |
me_i = atid_row(i) |
865 |
+ |
me_j = atid_col(j) |
866 |
+ |
|
867 |
+ |
#else |
868 |
+ |
|
869 |
+ |
me_i = atid(i) |
870 |
+ |
me_j = atid(j) |
871 |
+ |
|
872 |
+ |
#endif |
873 |
+ |
|
874 |
+ |
if (FF_uses_EAM .and. SimUsesEAM()) then |
875 |
+ |
call getElementProperty(atypes, me_i, "is_EAM", is_EAM_i) |
876 |
+ |
call getElementProperty(atypes, me_j, "is_EAM", is_EAM_j) |
877 |
+ |
|
878 |
+ |
if ( is_EAM_i .and. is_EAM_j ) & |
879 |
+ |
call calc_EAM_prepair_rho(i, j, d, r, rijsq ) |
880 |
+ |
endif |
881 |
|
|
882 |
+ |
end subroutine do_prepair |
883 |
+ |
|
884 |
+ |
|
885 |
+ |
|
886 |
+ |
|
887 |
+ |
subroutine do_preforce(nlocal,pot) |
888 |
+ |
integer :: nlocal |
889 |
+ |
real( kind = dp ) :: pot |
890 |
+ |
|
891 |
+ |
if (FF_uses_EAM .and. SimUsesEAM()) then |
892 |
+ |
call calc_EAM_preforce_Frho(nlocal,pot) |
893 |
+ |
endif |
894 |
+ |
|
895 |
+ |
|
896 |
+ |
end subroutine do_preforce |
897 |
+ |
|
898 |
+ |
|
899 |
|
subroutine get_interatomic_vector(q_i, q_j, d, r_sq) |
900 |
|
|
901 |
|
real (kind = dp), dimension(3) :: q_i |
902 |
|
real (kind = dp), dimension(3) :: q_j |
903 |
|
real ( kind = dp ), intent(out) :: r_sq |
904 |
< |
real( kind = dp ) :: d(3) |
905 |
< |
real( kind = dp ) :: d_old(3) |
904 |
> |
real( kind = dp ) :: d(3), scaled(3) |
905 |
> |
integer i |
906 |
> |
|
907 |
|
d(1:3) = q_j(1:3) - q_i(1:3) |
908 |
< |
d_old = d |
908 |
> |
|
909 |
|
! Wrap back into periodic box if necessary |
910 |
|
if ( SimUsesPBC() ) then |
911 |
|
|
912 |
< |
d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,d(1:3)) * & |
913 |
< |
int(abs(d(1:3)/box(1:3)) + 0.5_dp) |
912 |
> |
if( .not.boxIsOrthorhombic ) then |
913 |
> |
! calc the scaled coordinates. |
914 |
> |
|
915 |
> |
scaled = matmul(HmatInv, d) |
916 |
> |
|
917 |
> |
! wrap the scaled coordinates |
918 |
> |
|
919 |
> |
scaled = scaled - anint(scaled) |
920 |
> |
|
921 |
> |
|
922 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
923 |
> |
! coordinates |
924 |
> |
|
925 |
> |
d = matmul(Hmat,scaled) |
926 |
> |
|
927 |
> |
else |
928 |
> |
! calc the scaled coordinates. |
929 |
> |
|
930 |
> |
do i = 1, 3 |
931 |
> |
scaled(i) = d(i) * HmatInv(i,i) |
932 |
> |
|
933 |
> |
! wrap the scaled coordinates |
934 |
> |
|
935 |
> |
scaled(i) = scaled(i) - anint(scaled(i)) |
936 |
> |
|
937 |
> |
! calc the wrapped real coordinates from the wrapped scaled |
938 |
> |
! coordinates |
939 |
> |
|
940 |
> |
d(i) = scaled(i)*Hmat(i,i) |
941 |
> |
enddo |
942 |
> |
endif |
943 |
|
|
944 |
|
endif |
945 |
+ |
|
946 |
|
r_sq = dot_product(d,d) |
947 |
< |
|
947 |
> |
|
948 |
|
end subroutine get_interatomic_vector |
949 |
< |
|
949 |
> |
|
950 |
|
subroutine check_initialization(error) |
951 |
|
integer, intent(out) :: error |
952 |
|
|
953 |
|
error = 0 |
954 |
|
! Make sure we are properly initialized. |
955 |
|
if (.not. do_forces_initialized) then |
956 |
+ |
write(*,*) "Forces not initialized" |
957 |
|
error = -1 |
958 |
|
return |
959 |
|
endif |
1001 |
|
|
1002 |
|
#endif |
1003 |
|
|
1004 |
+ |
|
1005 |
+ |
if (FF_uses_EAM .and. SimUsesEAM()) then |
1006 |
+ |
call clean_EAM() |
1007 |
+ |
endif |
1008 |
+ |
|
1009 |
+ |
|
1010 |
+ |
|
1011 |
+ |
|
1012 |
+ |
|
1013 |
|
rf = 0.0_dp |
1014 |
|
tau_Temp = 0.0_dp |
1015 |
|
virial_Temp = 0.0_dp |
1122 |
|
doesit = FF_uses_RF |
1123 |
|
end function FF_RequiresPostpairCalc |
1124 |
|
|
1125 |
+ |
!! This cleans componets of force arrays belonging only to fortran |
1126 |
+ |
|
1127 |
|
end module do_Forces |