1 |
!! Fortran interface to C entry plug. |
2 |
|
3 |
module simulation |
4 |
use definitions |
5 |
use neighborLists |
6 |
use force_globals |
7 |
use vector_class |
8 |
use atype_module |
9 |
use switcheroo |
10 |
#ifdef IS_MPI |
11 |
use mpiSimulation |
12 |
#endif |
13 |
|
14 |
implicit none |
15 |
PRIVATE |
16 |
|
17 |
#define __FORTRAN90 |
18 |
#include "brains/fSimulation.h" |
19 |
#include "UseTheForce/fSwitchingFunction.h" |
20 |
|
21 |
type (simtype), public, save :: thisSim |
22 |
|
23 |
logical, save :: simulation_setup_complete = .false. |
24 |
|
25 |
integer, public, save :: nLocal, nGlobal |
26 |
integer, public, save :: nGroups, nGroupGlobal |
27 |
integer, public, save :: nExcludes_Global = 0 |
28 |
integer, public, save :: nExcludes_Local = 0 |
29 |
integer, allocatable, dimension(:,:), public :: excludesLocal |
30 |
integer, allocatable, dimension(:), public :: excludesGlobal |
31 |
integer, allocatable, dimension(:), public :: molMembershipList |
32 |
integer, allocatable, dimension(:), public :: groupListRow |
33 |
integer, allocatable, dimension(:), public :: groupStartRow |
34 |
integer, allocatable, dimension(:), public :: groupListCol |
35 |
integer, allocatable, dimension(:), public :: groupStartCol |
36 |
integer, allocatable, dimension(:), public :: groupListLocal |
37 |
integer, allocatable, dimension(:), public :: groupStartLocal |
38 |
integer, allocatable, dimension(:), public :: nSkipsForAtom |
39 |
integer, allocatable, dimension(:,:), public :: skipsForAtom |
40 |
real(kind=dp), allocatable, dimension(:), public :: mfactRow |
41 |
real(kind=dp), allocatable, dimension(:), public :: mfactCol |
42 |
real(kind=dp), allocatable, dimension(:), public :: mfactLocal |
43 |
|
44 |
real(kind=dp), public, dimension(3,3), save :: Hmat, HmatInv |
45 |
logical, public, save :: boxIsOrthorhombic |
46 |
|
47 |
public :: SimulationSetup |
48 |
public :: getNlocal |
49 |
public :: setBox |
50 |
public :: getDielect |
51 |
public :: SimUsesPBC |
52 |
public :: SimUsesLJ |
53 |
public :: SimUsesCharges |
54 |
public :: SimUsesDipoles |
55 |
public :: SimUsesSticky |
56 |
public :: SimUsesRF |
57 |
public :: SimUsesGB |
58 |
public :: SimUsesEAM |
59 |
public :: SimRequiresPrepairCalc |
60 |
public :: SimRequiresPostpairCalc |
61 |
public :: SimUsesDirectionalAtoms |
62 |
|
63 |
contains |
64 |
|
65 |
subroutine SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, & |
66 |
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
67 |
CmolMembership, Cmfact, CnGroups, CglobalGroupMembership, & |
68 |
status) |
69 |
|
70 |
type (simtype) :: setThisSim |
71 |
integer, intent(inout) :: CnGlobal, CnLocal |
72 |
integer, dimension(CnLocal),intent(inout) :: c_idents |
73 |
|
74 |
integer :: CnLocalExcludes |
75 |
integer, dimension(2,CnLocalExcludes), intent(in) :: CexcludesLocal |
76 |
integer :: CnGlobalExcludes |
77 |
integer, dimension(CnGlobalExcludes), intent(in) :: CexcludesGlobal |
78 |
integer, dimension(CnGlobal),intent(in) :: CmolMembership |
79 |
!! Result status, success = 0, status = -1 |
80 |
integer, intent(out) :: status |
81 |
integer :: i, j, me, thisStat, alloc_stat, myNode, id1, id2 |
82 |
integer :: ia |
83 |
|
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!! mass factors used for molecular cutoffs |
85 |
real ( kind = dp ), dimension(CnLocal) :: Cmfact |
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integer, intent(in):: CnGroups |
87 |
integer, dimension(CnGlobal), intent(in):: CglobalGroupMembership |
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integer :: maxSkipsForAtom, glPointer |
89 |
|
90 |
#ifdef IS_MPI |
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integer, allocatable, dimension(:) :: c_idents_Row |
92 |
integer, allocatable, dimension(:) :: c_idents_Col |
93 |
integer :: nAtomsInRow, nGroupsInRow, aid |
94 |
integer :: nAtomsInCol, nGroupsInCol, gid |
95 |
#endif |
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|
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simulation_setup_complete = .false. |
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status = 0 |
99 |
|
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! copy C struct into fortran type |
101 |
|
102 |
nLocal = CnLocal |
103 |
nGlobal = CnGlobal |
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nGroups = CnGroups |
105 |
|
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thisSim = setThisSim |
107 |
|
108 |
nExcludes_Global = CnGlobalExcludes |
109 |
nExcludes_Local = CnLocalExcludes |
110 |
|
111 |
call InitializeForceGlobals(nLocal, thisStat) |
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if (thisStat /= 0) then |
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write(default_error,*) "SimSetup: InitializeForceGlobals error" |
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status = -1 |
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return |
116 |
endif |
117 |
|
118 |
call InitializeSimGlobals(thisStat) |
119 |
if (thisStat /= 0) then |
120 |
write(default_error,*) "SimSetup: InitializeSimGlobals error" |
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status = -1 |
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return |
123 |
endif |
124 |
|
125 |
#ifdef IS_MPI |
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! We can only set up forces if mpiSimulation has been setup. |
127 |
if (.not. isMPISimSet()) then |
128 |
write(default_error,*) "MPI is not set" |
129 |
status = -1 |
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return |
131 |
endif |
132 |
nAtomsInRow = getNatomsInRow(plan_atom_row) |
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nAtomsInCol = getNatomsInCol(plan_atom_col) |
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nGroupsInRow = getNgroupsInRow(plan_group_row) |
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nGroupsInCol = getNgroupsInCol(plan_group_col) |
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mynode = getMyNode() |
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|
138 |
allocate(c_idents_Row(nAtomsInRow),stat=alloc_stat) |
139 |
if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
142 |
endif |
143 |
|
144 |
allocate(c_idents_Col(nAtomsInCol),stat=alloc_stat) |
145 |
if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
148 |
endif |
149 |
|
150 |
call gather(c_idents, c_idents_Row, plan_atom_row) |
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call gather(c_idents, c_idents_Col, plan_atom_col) |
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|
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do i = 1, nAtomsInRow |
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me = getFirstMatchingElement(atypes, "c_ident", c_idents_Row(i)) |
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atid_Row(i) = me |
156 |
enddo |
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|
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do i = 1, nAtomsInCol |
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me = getFirstMatchingElement(atypes, "c_ident", c_idents_Col(i)) |
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atid_Col(i) = me |
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enddo |
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|
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!! free temporary ident arrays |
164 |
if (allocated(c_idents_Col)) then |
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deallocate(c_idents_Col) |
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end if |
167 |
if (allocated(c_idents_Row)) then |
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deallocate(c_idents_Row) |
169 |
endif |
170 |
|
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#endif |
172 |
|
173 |
#ifdef IS_MPI |
174 |
allocate(groupStartRow(nGroupsInRow+1),stat=alloc_stat) |
175 |
if (alloc_stat /= 0 ) then |
176 |
status = -1 |
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return |
178 |
endif |
179 |
allocate(groupStartCol(nGroupsInCol+1),stat=alloc_stat) |
180 |
if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
183 |
endif |
184 |
allocate(groupListRow(nAtomsInRow),stat=alloc_stat) |
185 |
if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
188 |
endif |
189 |
allocate(groupListCol(nAtomsInCol),stat=alloc_stat) |
190 |
if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
193 |
endif |
194 |
allocate(mfactRow(nAtomsInRow),stat=alloc_stat) |
195 |
if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
198 |
endif |
199 |
allocate(mfactCol(nAtomsInCol),stat=alloc_stat) |
200 |
if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
203 |
endif |
204 |
allocate(mfactLocal(nLocal),stat=alloc_stat) |
205 |
if (alloc_stat /= 0 ) then |
206 |
status = -1 |
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return |
208 |
endif |
209 |
|
210 |
glPointer = 1 |
211 |
|
212 |
do i = 1, nGroupsInRow |
213 |
|
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gid = GroupRowToGlobal(i) |
215 |
groupStartRow(i) = glPointer |
216 |
|
217 |
do j = 1, nAtomsInRow |
218 |
aid = AtomRowToGlobal(j) |
219 |
if (CglobalGroupMembership(aid) .eq. gid) then |
220 |
groupListRow(glPointer) = j |
221 |
glPointer = glPointer + 1 |
222 |
endif |
223 |
enddo |
224 |
enddo |
225 |
groupStartRow(nGroupsInRow+1) = nAtomsInRow + 1 |
226 |
|
227 |
glPointer = 1 |
228 |
|
229 |
do i = 1, nGroupsInCol |
230 |
|
231 |
gid = GroupColToGlobal(i) |
232 |
groupStartCol(i) = glPointer |
233 |
|
234 |
do j = 1, nAtomsInCol |
235 |
aid = AtomColToGlobal(j) |
236 |
if (CglobalGroupMembership(aid) .eq. gid) then |
237 |
groupListCol(glPointer) = j |
238 |
glPointer = glPointer + 1 |
239 |
endif |
240 |
enddo |
241 |
enddo |
242 |
groupStartCol(nGroupsInCol+1) = nAtomsInCol + 1 |
243 |
|
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mfactLocal = Cmfact |
245 |
|
246 |
call gather(mfactLocal, mfactRow, plan_atom_row) |
247 |
call gather(mfactLocal, mfactCol, plan_atom_col) |
248 |
|
249 |
if (allocated(mfactLocal)) then |
250 |
deallocate(mfactLocal) |
251 |
end if |
252 |
#else |
253 |
allocate(groupStartRow(nGroups+1),stat=alloc_stat) |
254 |
if (alloc_stat /= 0 ) then |
255 |
status = -1 |
256 |
return |
257 |
endif |
258 |
allocate(groupStartCol(nGroups+1),stat=alloc_stat) |
259 |
if (alloc_stat /= 0 ) then |
260 |
status = -1 |
261 |
return |
262 |
endif |
263 |
allocate(groupListRow(nLocal),stat=alloc_stat) |
264 |
if (alloc_stat /= 0 ) then |
265 |
status = -1 |
266 |
return |
267 |
endif |
268 |
allocate(groupListCol(nLocal),stat=alloc_stat) |
269 |
if (alloc_stat /= 0 ) then |
270 |
status = -1 |
271 |
return |
272 |
endif |
273 |
allocate(mfactRow(nLocal),stat=alloc_stat) |
274 |
if (alloc_stat /= 0 ) then |
275 |
status = -1 |
276 |
return |
277 |
endif |
278 |
allocate(mfactCol(nLocal),stat=alloc_stat) |
279 |
if (alloc_stat /= 0 ) then |
280 |
status = -1 |
281 |
return |
282 |
endif |
283 |
allocate(mfactLocal(nLocal),stat=alloc_stat) |
284 |
if (alloc_stat /= 0 ) then |
285 |
status = -1 |
286 |
return |
287 |
endif |
288 |
|
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glPointer = 1 |
290 |
do i = 1, nGroups |
291 |
groupStartRow(i) = glPointer |
292 |
groupStartCol(i) = glPointer |
293 |
do j = 1, nLocal |
294 |
if (CglobalGroupMembership(j) .eq. i) then |
295 |
groupListRow(glPointer) = j |
296 |
groupListCol(glPointer) = j |
297 |
glPointer = glPointer + 1 |
298 |
endif |
299 |
enddo |
300 |
enddo |
301 |
groupStartRow(nGroups+1) = nLocal + 1 |
302 |
groupStartCol(nGroups+1) = nLocal + 1 |
303 |
|
304 |
do i = 1, nLocal |
305 |
mfactRow(i) = Cmfact(i) |
306 |
mfactCol(i) = Cmfact(i) |
307 |
end do |
308 |
|
309 |
#endif |
310 |
|
311 |
|
312 |
! We build the local atid's for both mpi and nonmpi |
313 |
do i = 1, nLocal |
314 |
|
315 |
me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) |
316 |
atid(i) = me |
317 |
|
318 |
enddo |
319 |
|
320 |
do i = 1, nExcludes_Local |
321 |
excludesLocal(1,i) = CexcludesLocal(1,i) |
322 |
excludesLocal(2,i) = CexcludesLocal(2,i) |
323 |
enddo |
324 |
|
325 |
#ifdef IS_MPI |
326 |
allocate(nSkipsForAtom(nAtomsInRow), stat=alloc_stat) |
327 |
#else |
328 |
allocate(nSkipsForAtom(nLocal), stat=alloc_stat) |
329 |
#endif |
330 |
if (alloc_stat /= 0 ) then |
331 |
thisStat = -1 |
332 |
write(*,*) 'Could not allocate nSkipsForAtom array' |
333 |
return |
334 |
endif |
335 |
|
336 |
maxSkipsForAtom = 0 |
337 |
#ifdef IS_MPI |
338 |
do j = 1, nAtomsInRow |
339 |
#else |
340 |
do j = 1, nLocal |
341 |
#endif |
342 |
nSkipsForAtom(j) = 0 |
343 |
#ifdef IS_MPI |
344 |
id1 = AtomRowToGlobal(j) |
345 |
#else |
346 |
id1 = j |
347 |
#endif |
348 |
do i = 1, nExcludes_Local |
349 |
if (excludesLocal(1,i) .eq. id1 ) then |
350 |
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
351 |
|
352 |
if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then |
353 |
maxSkipsForAtom = nSkipsForAtom(j) |
354 |
endif |
355 |
endif |
356 |
if (excludesLocal(2,i) .eq. id1 ) then |
357 |
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
358 |
|
359 |
if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then |
360 |
maxSkipsForAtom = nSkipsForAtom(j) |
361 |
endif |
362 |
endif |
363 |
end do |
364 |
enddo |
365 |
|
366 |
#ifdef IS_MPI |
367 |
allocate(skipsForAtom(nAtomsInRow, maxSkipsForAtom), stat=alloc_stat) |
368 |
#else |
369 |
allocate(skipsForAtom(nLocal, maxSkipsForAtom), stat=alloc_stat) |
370 |
#endif |
371 |
if (alloc_stat /= 0 ) then |
372 |
write(*,*) 'Could not allocate skipsForAtom array' |
373 |
return |
374 |
endif |
375 |
|
376 |
#ifdef IS_MPI |
377 |
do j = 1, nAtomsInRow |
378 |
#else |
379 |
do j = 1, nLocal |
380 |
#endif |
381 |
nSkipsForAtom(j) = 0 |
382 |
#ifdef IS_MPI |
383 |
id1 = AtomRowToGlobal(j) |
384 |
#else |
385 |
id1 = j |
386 |
#endif |
387 |
do i = 1, nExcludes_Local |
388 |
if (excludesLocal(1,i) .eq. id1 ) then |
389 |
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
390 |
! exclude lists have global ID's so this line is |
391 |
! the same in MPI and non-MPI |
392 |
id2 = excludesLocal(2,i) |
393 |
skipsForAtom(j, nSkipsForAtom(j)) = id2 |
394 |
endif |
395 |
if (excludesLocal(2, i) .eq. id1 ) then |
396 |
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
397 |
! exclude lists have global ID's so this line is |
398 |
! the same in MPI and non-MPI |
399 |
id2 = excludesLocal(1,i) |
400 |
skipsForAtom(j, nSkipsForAtom(j)) = id2 |
401 |
endif |
402 |
end do |
403 |
enddo |
404 |
|
405 |
do i = 1, nExcludes_Global |
406 |
excludesGlobal(i) = CexcludesGlobal(i) |
407 |
enddo |
408 |
|
409 |
do i = 1, nGlobal |
410 |
molMemberShipList(i) = CmolMembership(i) |
411 |
enddo |
412 |
|
413 |
if (status == 0) simulation_setup_complete = .true. |
414 |
|
415 |
end subroutine SimulationSetup |
416 |
|
417 |
subroutine setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
418 |
real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
419 |
integer :: cBoxIsOrthorhombic |
420 |
integer :: smallest, status, i |
421 |
|
422 |
Hmat = cHmat |
423 |
HmatInv = cHmatInv |
424 |
if (cBoxIsOrthorhombic .eq. 0 ) then |
425 |
boxIsOrthorhombic = .false. |
426 |
else |
427 |
boxIsOrthorhombic = .true. |
428 |
endif |
429 |
|
430 |
return |
431 |
end subroutine setBox |
432 |
|
433 |
function getDielect() result(dielect) |
434 |
real( kind = dp ) :: dielect |
435 |
dielect = thisSim%dielect |
436 |
end function getDielect |
437 |
|
438 |
function SimUsesPBC() result(doesit) |
439 |
logical :: doesit |
440 |
doesit = thisSim%SIM_uses_PBC |
441 |
end function SimUsesPBC |
442 |
|
443 |
function SimUsesLJ() result(doesit) |
444 |
logical :: doesit |
445 |
doesit = thisSim%SIM_uses_LJ |
446 |
end function SimUsesLJ |
447 |
|
448 |
function SimUsesSticky() result(doesit) |
449 |
logical :: doesit |
450 |
doesit = thisSim%SIM_uses_sticky |
451 |
end function SimUsesSticky |
452 |
|
453 |
function SimUsesCharges() result(doesit) |
454 |
logical :: doesit |
455 |
doesit = thisSim%SIM_uses_charges |
456 |
end function SimUsesCharges |
457 |
|
458 |
function SimUsesDipoles() result(doesit) |
459 |
logical :: doesit |
460 |
doesit = thisSim%SIM_uses_dipoles |
461 |
end function SimUsesDipoles |
462 |
|
463 |
function SimUsesRF() result(doesit) |
464 |
logical :: doesit |
465 |
doesit = thisSim%SIM_uses_RF |
466 |
end function SimUsesRF |
467 |
|
468 |
function SimUsesGB() result(doesit) |
469 |
logical :: doesit |
470 |
doesit = thisSim%SIM_uses_GB |
471 |
end function SimUsesGB |
472 |
|
473 |
function SimUsesEAM() result(doesit) |
474 |
logical :: doesit |
475 |
doesit = thisSim%SIM_uses_EAM |
476 |
end function SimUsesEAM |
477 |
|
478 |
function SimUsesDirectionalAtoms() result(doesit) |
479 |
logical :: doesit |
480 |
doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_sticky .or. & |
481 |
thisSim%SIM_uses_GB .or. thisSim%SIM_uses_RF |
482 |
end function SimUsesDirectionalAtoms |
483 |
|
484 |
function SimRequiresPrepairCalc() result(doesit) |
485 |
logical :: doesit |
486 |
doesit = thisSim%SIM_uses_EAM |
487 |
end function SimRequiresPrepairCalc |
488 |
|
489 |
function SimRequiresPostpairCalc() result(doesit) |
490 |
logical :: doesit |
491 |
doesit = thisSim%SIM_uses_RF |
492 |
end function SimRequiresPostpairCalc |
493 |
|
494 |
subroutine InitializeSimGlobals(thisStat) |
495 |
integer, intent(out) :: thisStat |
496 |
integer :: alloc_stat |
497 |
|
498 |
thisStat = 0 |
499 |
|
500 |
call FreeSimGlobals() |
501 |
|
502 |
allocate(excludesLocal(2,nExcludes_Local), stat=alloc_stat) |
503 |
if (alloc_stat /= 0 ) then |
504 |
thisStat = -1 |
505 |
return |
506 |
endif |
507 |
|
508 |
allocate(excludesGlobal(nExcludes_Global), stat=alloc_stat) |
509 |
if (alloc_stat /= 0 ) then |
510 |
thisStat = -1 |
511 |
return |
512 |
endif |
513 |
|
514 |
allocate(molMembershipList(nGlobal), stat=alloc_stat) |
515 |
if (alloc_stat /= 0 ) then |
516 |
thisStat = -1 |
517 |
return |
518 |
endif |
519 |
|
520 |
end subroutine InitializeSimGlobals |
521 |
|
522 |
subroutine FreeSimGlobals() |
523 |
|
524 |
!We free in the opposite order in which we allocate in. |
525 |
|
526 |
if (allocated(skipsForAtom)) deallocate(skipsForAtom) |
527 |
if (allocated(nSkipsForAtom)) deallocate(nSkipsForAtom) |
528 |
if (allocated(mfactLocal)) deallocate(mfactLocal) |
529 |
if (allocated(mfactCol)) deallocate(mfactCol) |
530 |
if (allocated(mfactRow)) deallocate(mfactRow) |
531 |
if (allocated(groupListCol)) deallocate(groupListCol) |
532 |
if (allocated(groupListRow)) deallocate(groupListRow) |
533 |
if (allocated(groupStartCol)) deallocate(groupStartCol) |
534 |
if (allocated(groupStartRow)) deallocate(groupStartRow) |
535 |
if (allocated(molMembershipList)) deallocate(molMembershipList) |
536 |
if (allocated(excludesGlobal)) deallocate(excludesGlobal) |
537 |
if (allocated(excludesLocal)) deallocate(excludesLocal) |
538 |
|
539 |
end subroutine FreeSimGlobals |
540 |
|
541 |
pure function getNlocal() result(n) |
542 |
integer :: n |
543 |
n = nLocal |
544 |
end function getNlocal |
545 |
|
546 |
|
547 |
end module simulation |