6 |
|
use force_globals |
7 |
|
use vector_class |
8 |
|
use atype_module |
9 |
+ |
use switcheroo |
10 |
|
#ifdef IS_MPI |
11 |
|
use mpiSimulation |
12 |
|
#endif |
16 |
|
|
17 |
|
#define __FORTRAN90 |
18 |
|
#include "fSimulation.h" |
19 |
+ |
#include "fSwitchingFunction.h" |
20 |
|
|
21 |
< |
type (simtype), public :: thisSim |
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 |
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), save :: rcut2 = 0.0_DP |
45 |
< |
real(kind=dp), save :: rcut6 = 0.0_DP |
32 |
< |
real(kind=dp), save :: rlist2 = 0.0_DP |
33 |
< |
real(kind=dp), public, dimension(3), save :: box |
34 |
< |
|
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 |
39 |
– |
public :: setBox_3d |
40 |
– |
public :: getBox |
41 |
– |
public :: setRcut |
42 |
– |
public :: getRcut |
43 |
– |
public :: getRlist |
44 |
– |
public :: getRrf |
45 |
– |
public :: getRt |
50 |
|
public :: getDielect |
51 |
|
public :: SimUsesPBC |
52 |
|
public :: SimUsesLJ |
53 |
+ |
public :: SimUsesCharges |
54 |
|
public :: SimUsesDipoles |
55 |
|
public :: SimUsesSticky |
56 |
|
public :: SimUsesRF |
59 |
|
public :: SimRequiresPrepairCalc |
60 |
|
public :: SimRequiresPostpairCalc |
61 |
|
public :: SimUsesDirectionalAtoms |
57 |
– |
|
58 |
– |
interface getBox |
59 |
– |
module procedure getBox_3d |
60 |
– |
module procedure getBox_1d |
61 |
– |
end interface |
62 |
|
|
63 |
– |
interface setBox |
64 |
– |
module procedure setBox_3d |
65 |
– |
module procedure setBox_1d |
66 |
– |
end interface |
67 |
– |
|
63 |
|
contains |
64 |
|
|
65 |
|
subroutine SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, & |
66 |
|
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
67 |
< |
CmolMembership, & |
67 |
> |
CmolMembership, Cmfact, CnGroups, CgroupList, CgroupStart, & |
68 |
|
status) |
69 |
|
|
70 |
|
type (simtype) :: setThisSim |
78 |
|
integer, dimension(CnGlobal),intent(in) :: CmolMembership |
79 |
|
!! Result status, success = 0, status = -1 |
80 |
|
integer, intent(out) :: status |
81 |
< |
integer :: i, me, thisStat, alloc_stat, myNode |
81 |
> |
integer :: i, j, me, thisStat, alloc_stat, myNode, id1, id2 |
82 |
> |
integer :: ia |
83 |
> |
|
84 |
> |
!! mass factors used for molecular cutoffs |
85 |
> |
real ( kind = dp ), dimension(CnLocal) :: Cmfact |
86 |
> |
integer, intent(in):: CnGroups |
87 |
> |
integer, dimension(CnLocal),intent(in) :: CgroupList |
88 |
> |
integer, dimension(CnGroups),intent(in) :: CgroupStart |
89 |
> |
integer :: maxSkipsForAtom |
90 |
> |
|
91 |
|
#ifdef IS_MPI |
92 |
|
integer, allocatable, dimension(:) :: c_idents_Row |
93 |
|
integer, allocatable, dimension(:) :: c_idents_Col |
94 |
< |
integer :: nrow |
95 |
< |
integer :: ncol |
94 |
> |
integer :: nAtomsInRow, nGroupsInRow |
95 |
> |
integer :: nAtomsInCol, nGroupsInCol |
96 |
|
#endif |
97 |
|
|
98 |
|
simulation_setup_complete = .false. |
102 |
|
|
103 |
|
nLocal = CnLocal |
104 |
|
nGlobal = CnGlobal |
105 |
+ |
nGroups = CnGroups |
106 |
|
|
107 |
|
thisSim = setThisSim |
103 |
– |
rcut2 = thisSim%rcut * thisSim%rcut |
104 |
– |
rcut6 = rcut2 * rcut2 * rcut2 |
105 |
– |
rlist2 = thisSim%rlist * thisSim%rlist |
106 |
– |
box = thisSim%box |
108 |
|
|
109 |
|
nExcludes_Global = CnGlobalExcludes |
110 |
|
nExcludes_Local = CnLocalExcludes |
130 |
|
status = -1 |
131 |
|
return |
132 |
|
endif |
133 |
< |
nrow = getNrow(plan_row) |
134 |
< |
ncol = getNcol(plan_col) |
133 |
> |
nAtomsInRow = getNatomsInRow(plan_atom_row) |
134 |
> |
nAtomsInCol = getNatomsInCol(plan_atom_col) |
135 |
> |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
136 |
> |
nGroupsInCol = getNgroupsInCol(plan_group_col) |
137 |
|
mynode = getMyNode() |
138 |
|
|
139 |
< |
allocate(c_idents_Row(nrow),stat=alloc_stat) |
139 |
> |
allocate(c_idents_Row(nAtomsInRow),stat=alloc_stat) |
140 |
|
if (alloc_stat /= 0 ) then |
141 |
|
status = -1 |
142 |
|
return |
143 |
|
endif |
144 |
|
|
145 |
< |
allocate(c_idents_Col(ncol),stat=alloc_stat) |
145 |
> |
allocate(c_idents_Col(nAtomsInCol),stat=alloc_stat) |
146 |
|
if (alloc_stat /= 0 ) then |
147 |
|
status = -1 |
148 |
|
return |
149 |
|
endif |
150 |
|
|
151 |
< |
call gather(c_idents, c_idents_Row, plan_row) |
152 |
< |
call gather(c_idents, c_idents_Col, plan_col) |
151 |
> |
call gather(c_idents, c_idents_Row, plan_atom_row) |
152 |
> |
call gather(c_idents, c_idents_Col, plan_atom_col) |
153 |
|
|
154 |
< |
do i = 1, nrow |
154 |
> |
do i = 1, nAtomsInRow |
155 |
|
me = getFirstMatchingElement(atypes, "c_ident", c_idents_Row(i)) |
156 |
|
atid_Row(i) = me |
157 |
|
enddo |
158 |
|
|
159 |
< |
do i = 1, ncol |
159 |
> |
do i = 1, nAtomsInCol |
160 |
|
me = getFirstMatchingElement(atypes, "c_ident", c_idents_Col(i)) |
161 |
|
atid_Col(i) = me |
162 |
|
enddo |
168 |
|
if (allocated(c_idents_Row)) then |
169 |
|
deallocate(c_idents_Row) |
170 |
|
endif |
171 |
+ |
|
172 |
+ |
#endif |
173 |
+ |
|
174 |
+ |
#ifdef IS_MPI |
175 |
+ |
allocate(groupStartRow(nGroupsInRow+1),stat=alloc_stat) |
176 |
+ |
if (alloc_stat /= 0 ) then |
177 |
+ |
status = -1 |
178 |
+ |
return |
179 |
+ |
endif |
180 |
+ |
allocate(groupStartCol(nGroupsInCol+1),stat=alloc_stat) |
181 |
+ |
if (alloc_stat /= 0 ) then |
182 |
+ |
status = -1 |
183 |
+ |
return |
184 |
+ |
endif |
185 |
+ |
allocate(groupListRow(nAtomsInRow),stat=alloc_stat) |
186 |
+ |
if (alloc_stat /= 0 ) then |
187 |
+ |
status = -1 |
188 |
+ |
return |
189 |
+ |
endif |
190 |
+ |
allocate(groupListCol(nAtomsInCol),stat=alloc_stat) |
191 |
+ |
if (alloc_stat /= 0 ) then |
192 |
+ |
status = -1 |
193 |
+ |
return |
194 |
+ |
endif |
195 |
+ |
allocate(mfactRow(nAtomsInRow),stat=alloc_stat) |
196 |
+ |
if (alloc_stat /= 0 ) then |
197 |
+ |
status = -1 |
198 |
+ |
return |
199 |
+ |
endif |
200 |
+ |
allocate(mfactCol(nAtomsInCol),stat=alloc_stat) |
201 |
+ |
if (alloc_stat /= 0 ) then |
202 |
+ |
status = -1 |
203 |
+ |
return |
204 |
+ |
endif |
205 |
+ |
allocate(groupStartLocal(nGroups), stat=alloc_stat) |
206 |
+ |
if (alloc_stat /= 0 ) then |
207 |
+ |
status = -1 |
208 |
+ |
return |
209 |
+ |
endif |
210 |
+ |
allocate(groupListLocal(nLocal), stat=alloc_stat) |
211 |
+ |
if (alloc_stat /= 0 ) then |
212 |
+ |
status = -1 |
213 |
+ |
return |
214 |
+ |
endif |
215 |
+ |
allocate(mfactLocal(nLocal), stat=alloc_stat) |
216 |
+ |
if (alloc_stat /= 0 ) then |
217 |
+ |
status = -1 |
218 |
+ |
return |
219 |
+ |
endif |
220 |
+ |
|
221 |
+ |
groupStartLocal = CgroupStart |
222 |
+ |
groupListLocal = CgroupList |
223 |
+ |
mfactLocal = Cmfact |
224 |
+ |
|
225 |
+ |
call gather(groupStartLocal, groupStartRow, plan_group_row) |
226 |
+ |
call gather(groupStartLocal, groupStartCol, plan_group_col) |
227 |
+ |
groupStartRow(nGroupsInRow+1) = nAtomsInRow + 1 |
228 |
+ |
groupStartCol(nGroupsInCol+1) = nAtomsInCol + 1 |
229 |
+ |
call gather(groupListLocal, groupListRow, plan_atom_row) |
230 |
+ |
call gather(groupListLocal, groupListCol, plan_atom_col) |
231 |
+ |
|
232 |
+ |
! C passes us groupList as globalID numbers for the atoms |
233 |
+ |
! we need to remap these onto the row and column ids on this |
234 |
+ |
! processor. This is a linear search, but is only done once |
235 |
+ |
! (we hope) |
236 |
+ |
|
237 |
+ |
do i = 1, nAtomsInRow |
238 |
+ |
do j = 1, nAtomsInRow |
239 |
+ |
if (AtomRowToGlobal(j) .eq. groupListRow(i)) then |
240 |
+ |
groupListRow(i) = j |
241 |
+ |
endif |
242 |
+ |
enddo |
243 |
+ |
enddo |
244 |
+ |
do i = 1, nAtomsInCol |
245 |
+ |
do j = 1, nAtomsInCol |
246 |
+ |
if (AtomColToGlobal(j) .eq. groupListCol(i)) then |
247 |
+ |
groupListCol(i) = j |
248 |
+ |
endif |
249 |
+ |
enddo |
250 |
+ |
enddo |
251 |
+ |
call gather(mfactLocal, mfactRow, plan_atom_row) |
252 |
+ |
call gather(mfactLocal, mfactCol, plan_atom_col) |
253 |
|
|
254 |
+ |
if (allocated(mfactLocal)) then |
255 |
+ |
deallocate(mfactLocal) |
256 |
+ |
end if |
257 |
+ |
if (allocated(groupListLocal)) then |
258 |
+ |
deallocate(groupListLocal) |
259 |
+ |
endif |
260 |
+ |
if (allocated(groupStartLocal)) then |
261 |
+ |
deallocate(groupStartLocal) |
262 |
+ |
endif |
263 |
|
#else |
264 |
+ |
allocate(groupStartRow(nGroups+1),stat=alloc_stat) |
265 |
+ |
if (alloc_stat /= 0 ) then |
266 |
+ |
status = -1 |
267 |
+ |
return |
268 |
+ |
endif |
269 |
+ |
allocate(groupStartCol(nGroups+1),stat=alloc_stat) |
270 |
+ |
if (alloc_stat /= 0 ) then |
271 |
+ |
status = -1 |
272 |
+ |
return |
273 |
+ |
endif |
274 |
+ |
allocate(groupListRow(nLocal),stat=alloc_stat) |
275 |
+ |
if (alloc_stat /= 0 ) then |
276 |
+ |
status = -1 |
277 |
+ |
return |
278 |
+ |
endif |
279 |
+ |
allocate(groupListCol(nLocal),stat=alloc_stat) |
280 |
+ |
if (alloc_stat /= 0 ) then |
281 |
+ |
status = -1 |
282 |
+ |
return |
283 |
+ |
endif |
284 |
+ |
allocate(mfactRow(nLocal),stat=alloc_stat) |
285 |
+ |
if (alloc_stat /= 0 ) then |
286 |
+ |
status = -1 |
287 |
+ |
return |
288 |
+ |
endif |
289 |
+ |
allocate(mfactCol(nLocal),stat=alloc_stat) |
290 |
+ |
if (alloc_stat /= 0 ) then |
291 |
+ |
status = -1 |
292 |
+ |
return |
293 |
+ |
endif |
294 |
+ |
do i = 1, nGroups |
295 |
+ |
groupStartRow(i) = CgroupStart(i) |
296 |
+ |
groupStartCol(i) = CgroupStart(i) |
297 |
+ |
end do |
298 |
+ |
groupStartRow(nGroups+1) = nLocal + 1 |
299 |
+ |
groupStartCol(nGroups+1) = nLocal + 1 |
300 |
|
do i = 1, nLocal |
301 |
+ |
groupListRow(i) = CgroupList(i) |
302 |
+ |
groupListCol(i) = CgroupList(i) |
303 |
+ |
mfactRow(i) = Cmfact(i) |
304 |
+ |
mfactCol(i) = Cmfact(i) |
305 |
+ |
end do |
306 |
+ |
|
307 |
+ |
#endif |
308 |
+ |
|
309 |
+ |
|
310 |
+ |
! We build the local atid's for both mpi and nonmpi |
311 |
+ |
do i = 1, nLocal |
312 |
|
|
313 |
|
me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) |
314 |
|
atid(i) = me |
315 |
|
|
316 |
|
enddo |
176 |
– |
#endif |
317 |
|
|
178 |
– |
|
179 |
– |
|
318 |
|
do i = 1, nExcludes_Local |
319 |
|
excludesLocal(1,i) = CexcludesLocal(1,i) |
320 |
|
excludesLocal(2,i) = CexcludesLocal(2,i) |
321 |
|
enddo |
322 |
+ |
|
323 |
+ |
maxSkipsForAtom = 0 |
324 |
+ |
do j = 1, nLocal |
325 |
+ |
nSkipsForAtom(j) = 0 |
326 |
+ |
#ifdef IS_MPI |
327 |
+ |
id1 = AtomRowToGlobal(j) |
328 |
+ |
#else |
329 |
+ |
id1 = j |
330 |
+ |
#endif |
331 |
+ |
do i = 1, nExcludes_Local |
332 |
+ |
if (excludesLocal(1,i) .eq. id1 ) then |
333 |
+ |
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
334 |
+ |
|
335 |
+ |
if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then |
336 |
+ |
maxSkipsForAtom = nSkipsForAtom(j) |
337 |
+ |
endif |
338 |
+ |
endif |
339 |
+ |
if (excludesLocal(2,i) .eq. id1 ) then |
340 |
+ |
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
341 |
+ |
|
342 |
+ |
if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then |
343 |
+ |
maxSkipsForAtom = nSkipsForAtom(j) |
344 |
+ |
endif |
345 |
+ |
endif |
346 |
+ |
end do |
347 |
+ |
enddo |
348 |
+ |
|
349 |
+ |
allocate(skipsForAtom(nLocal, maxSkipsForAtom), stat=alloc_stat) |
350 |
+ |
if (alloc_stat /= 0 ) then |
351 |
+ |
write(*,*) 'Could not allocate skipsForAtom array' |
352 |
+ |
return |
353 |
+ |
endif |
354 |
+ |
|
355 |
+ |
do j = 1, nLocal |
356 |
+ |
nSkipsForAtom(j) = 0 |
357 |
+ |
#ifdef IS_MPI |
358 |
+ |
id1 = AtomRowToGlobal(j) |
359 |
+ |
#else |
360 |
+ |
id1 = j |
361 |
+ |
#endif |
362 |
+ |
do i = 1, nExcludes_Local |
363 |
+ |
if (excludesLocal(1,i) .eq. id1 ) then |
364 |
+ |
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
365 |
+ |
#ifdef IS_MPI |
366 |
+ |
id2 = AtomColToGlobal(excludesLocal(2,i)) |
367 |
+ |
#else |
368 |
+ |
id2 = excludesLocal(2,i) |
369 |
+ |
#endif |
370 |
+ |
skipsForAtom(j, nSkipsForAtom(j)) = id2 |
371 |
+ |
endif |
372 |
+ |
if (excludesLocal(2, i) .eq. id2 ) then |
373 |
+ |
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
374 |
+ |
#ifdef IS_MPI |
375 |
+ |
id2 = AtomColToGlobal(excludesLocal(1,i)) |
376 |
+ |
#else |
377 |
+ |
id2 = excludesLocal(1,i) |
378 |
+ |
#endif |
379 |
+ |
skipsForAtom(j, nSkipsForAtom(j)) = id2 |
380 |
+ |
endif |
381 |
+ |
end do |
382 |
+ |
enddo |
383 |
|
|
384 |
|
do i = 1, nExcludes_Global |
385 |
|
excludesGlobal(i) = CexcludesGlobal(i) |
387 |
|
|
388 |
|
do i = 1, nGlobal |
389 |
|
molMemberShipList(i) = CmolMembership(i) |
390 |
< |
enddo |
391 |
< |
|
390 |
> |
enddo |
391 |
> |
|
392 |
|
if (status == 0) simulation_setup_complete = .true. |
393 |
|
|
394 |
|
end subroutine SimulationSetup |
395 |
|
|
396 |
< |
subroutine setBox_3d(new_box_size) |
397 |
< |
real(kind=dp), dimension(3) :: new_box_size |
396 |
> |
subroutine setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
397 |
> |
real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
398 |
> |
integer :: cBoxIsOrthorhombic |
399 |
|
integer :: smallest, status, i |
200 |
– |
|
201 |
– |
thisSim%box = new_box_size |
202 |
– |
box = thisSim%box |
203 |
– |
|
204 |
– |
return |
205 |
– |
end subroutine setBox_3d |
206 |
– |
|
207 |
– |
subroutine setBox_1d(dim, new_box_size) |
208 |
– |
integer :: dim, status |
209 |
– |
real(kind=dp) :: new_box_size |
210 |
– |
thisSim%box(dim) = new_box_size |
211 |
– |
box(dim) = thisSim%box(dim) |
212 |
– |
end subroutine setBox_1d |
213 |
– |
|
214 |
– |
subroutine setRcut(new_rcut, status) |
215 |
– |
real(kind = dp) :: new_rcut |
216 |
– |
integer :: myStatus, status |
217 |
– |
thisSim%rcut = new_rcut |
218 |
– |
rcut2 = thisSim%rcut * thisSim%rcut |
219 |
– |
rcut6 = rcut2 * rcut2 * rcut2 |
220 |
– |
status = 0 |
221 |
– |
return |
222 |
– |
end subroutine setRcut |
223 |
– |
|
224 |
– |
function getBox_3d() result(thisBox) |
225 |
– |
real( kind = dp ), dimension(3) :: thisBox |
226 |
– |
thisBox = thisSim%box |
227 |
– |
end function getBox_3d |
228 |
– |
|
229 |
– |
function getBox_1d(dim) result(thisBox) |
230 |
– |
integer, intent(in) :: dim |
231 |
– |
real( kind = dp ) :: thisBox |
400 |
|
|
401 |
< |
thisBox = thisSim%box(dim) |
402 |
< |
end function getBox_1d |
403 |
< |
|
404 |
< |
subroutine getRcut(thisrcut,rc2,rc6,status) |
405 |
< |
real( kind = dp ), intent(out) :: thisrcut |
406 |
< |
real( kind = dp ), intent(out), optional :: rc2 |
407 |
< |
real( kind = dp ), intent(out), optional :: rc6 |
240 |
< |
integer, optional :: status |
241 |
< |
|
242 |
< |
if (present(status)) status = 0 |
401 |
> |
Hmat = cHmat |
402 |
> |
HmatInv = cHmatInv |
403 |
> |
if (cBoxIsOrthorhombic .eq. 0 ) then |
404 |
> |
boxIsOrthorhombic = .false. |
405 |
> |
else |
406 |
> |
boxIsOrthorhombic = .true. |
407 |
> |
endif |
408 |
|
|
409 |
< |
if (.not.simulation_setup_complete ) then |
410 |
< |
if (present(status)) status = -1 |
246 |
< |
return |
247 |
< |
end if |
248 |
< |
|
249 |
< |
thisrcut = thisSim%rcut |
250 |
< |
if(present(rc2)) rc2 = rcut2 |
251 |
< |
if(present(rc6)) rc6 = rcut6 |
252 |
< |
end subroutine getRcut |
253 |
< |
|
254 |
< |
subroutine getRlist(thisrlist,rl2,status) |
255 |
< |
real( kind = dp ), intent(out) :: thisrlist |
256 |
< |
real( kind = dp ), intent(out), optional :: rl2 |
409 |
> |
return |
410 |
> |
end subroutine setBox |
411 |
|
|
258 |
– |
integer, optional :: status |
259 |
– |
|
260 |
– |
if (present(status)) status = 0 |
261 |
– |
|
262 |
– |
if (.not.simulation_setup_complete ) then |
263 |
– |
if (present(status)) status = -1 |
264 |
– |
return |
265 |
– |
end if |
266 |
– |
|
267 |
– |
thisrlist = thisSim%rlist |
268 |
– |
if(present(rl2)) rl2 = rlist2 |
269 |
– |
end subroutine getRlist |
270 |
– |
|
271 |
– |
function getRrf() result(rrf) |
272 |
– |
real( kind = dp ) :: rrf |
273 |
– |
rrf = thisSim%rrf |
274 |
– |
write(*,*) 'getRrf = ', rrf, thisSim%rrf |
275 |
– |
end function getRrf |
276 |
– |
|
277 |
– |
function getRt() result(rt) |
278 |
– |
real( kind = dp ) :: rt |
279 |
– |
rt = thisSim%rt |
280 |
– |
end function getRt |
281 |
– |
|
412 |
|
function getDielect() result(dielect) |
413 |
|
real( kind = dp ) :: dielect |
414 |
|
dielect = thisSim%dielect |
429 |
|
doesit = thisSim%SIM_uses_sticky |
430 |
|
end function SimUsesSticky |
431 |
|
|
432 |
+ |
function SimUsesCharges() result(doesit) |
433 |
+ |
logical :: doesit |
434 |
+ |
doesit = thisSim%SIM_uses_charges |
435 |
+ |
end function SimUsesCharges |
436 |
+ |
|
437 |
|
function SimUsesDipoles() result(doesit) |
438 |
|
logical :: doesit |
439 |
|
doesit = thisSim%SIM_uses_dipoles |
477 |
|
thisStat = 0 |
478 |
|
|
479 |
|
call FreeSimGlobals() |
480 |
+ |
|
481 |
+ |
allocate(nSkipsForAtom(nLocal), stat=alloc_stat) |
482 |
+ |
if (alloc_stat /= 0 ) then |
483 |
+ |
thisStat = -1 |
484 |
+ |
return |
485 |
+ |
endif |
486 |
|
|
487 |
|
allocate(excludesLocal(2,nExcludes_Local), stat=alloc_stat) |
488 |
|
if (alloc_stat /= 0 ) then |
508 |
|
|
509 |
|
!We free in the opposite order in which we allocate in. |
510 |
|
|
511 |
+ |
if (allocated(skipsForAtom)) deallocate(skipsForAtom) |
512 |
+ |
if (allocated(mfactCol)) deallocate(mfactCol) |
513 |
+ |
if (allocated(mfactRow)) deallocate(mfactRow) |
514 |
+ |
if (allocated(groupListCol)) deallocate(groupListCol) |
515 |
+ |
if (allocated(groupListRow)) deallocate(groupListRow) |
516 |
+ |
if (allocated(groupStartCol)) deallocate(groupStartCol) |
517 |
+ |
if (allocated(groupStartRow)) deallocate(groupStartRow) |
518 |
|
if (allocated(molMembershipList)) deallocate(molMembershipList) |
519 |
|
if (allocated(excludesGlobal)) deallocate(excludesGlobal) |
520 |
|
if (allocated(excludesLocal)) deallocate(excludesLocal) |
521 |
< |
|
521 |
> |
|
522 |
|
end subroutine FreeSimGlobals |
523 |
< |
|
523 |
> |
|
524 |
|
pure function getNlocal() result(n) |
525 |
|
integer :: n |
526 |
|
n = nLocal |
527 |
|
end function getNlocal |
380 |
– |
|
528 |
|
|
529 |
+ |
|
530 |
|
end module simulation |