20 |
|
|
21 |
|
logical, save :: simulation_setup_complete = .false. |
22 |
|
|
23 |
< |
integer, public, save :: natoms |
23 |
> |
integer, public, save :: nLocal, nGlobal |
24 |
|
integer, public, save :: nExcludes_Global = 0 |
25 |
|
integer, public, save :: nExcludes_Local = 0 |
26 |
|
integer, allocatable, dimension(:,:), public :: excludesLocal |
30 |
|
real(kind=dp), save :: rcut2 = 0.0_DP |
31 |
|
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 |
< |
|
33 |
> |
real(kind=dp), public, dimension(3,3), save :: Hmat, HmatInv |
34 |
> |
logical, public, save :: boxIsOrthorhombic |
35 |
|
|
36 |
|
public :: SimulationSetup |
37 |
|
public :: getNlocal |
38 |
|
public :: setBox |
39 |
– |
public :: setBox_3d |
40 |
– |
public :: getBox |
39 |
|
public :: setRcut |
40 |
|
public :: getRcut |
41 |
|
public :: getRlist |
52 |
|
public :: SimRequiresPrepairCalc |
53 |
|
public :: SimRequiresPostpairCalc |
54 |
|
public :: SimUsesDirectionalAtoms |
57 |
– |
|
58 |
– |
interface getBox |
59 |
– |
module procedure getBox_3d |
60 |
– |
module procedure getBox_1d |
61 |
– |
end interface |
55 |
|
|
63 |
– |
interface setBox |
64 |
– |
module procedure setBox_3d |
65 |
– |
module procedure setBox_1d |
66 |
– |
end interface |
67 |
– |
|
56 |
|
contains |
57 |
|
|
58 |
< |
subroutine SimulationSetup(setThisSim, nComponents, c_idents, & |
59 |
< |
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, CmolMembership, & |
58 |
> |
subroutine SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, & |
59 |
> |
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
60 |
> |
CmolMembership, & |
61 |
|
status) |
62 |
|
|
63 |
|
type (simtype) :: setThisSim |
64 |
< |
integer, intent(inout) :: nComponents |
65 |
< |
integer, dimension(nComponents),intent(inout) :: c_idents |
64 |
> |
integer, intent(inout) :: CnGlobal, CnLocal |
65 |
> |
integer, dimension(CnLocal),intent(inout) :: c_idents |
66 |
|
|
67 |
|
integer :: CnLocalExcludes |
68 |
|
integer, dimension(2,CnLocalExcludes), intent(in) :: CexcludesLocal |
69 |
|
integer :: CnGlobalExcludes |
70 |
|
integer, dimension(CnGlobalExcludes), intent(in) :: CexcludesGlobal |
71 |
< |
integer, dimension(nComponents),intent(in) :: CmolMembership |
71 |
> |
integer, dimension(CnGlobal),intent(in) :: CmolMembership |
72 |
|
!! Result status, success = 0, status = -1 |
73 |
|
integer, intent(out) :: status |
74 |
|
integer :: i, me, thisStat, alloc_stat, myNode |
83 |
|
status = 0 |
84 |
|
|
85 |
|
! copy C struct into fortran type |
86 |
+ |
|
87 |
+ |
nLocal = CnLocal |
88 |
+ |
nGlobal = CnGlobal |
89 |
+ |
|
90 |
|
thisSim = setThisSim |
98 |
– |
natoms = nComponents |
91 |
|
rcut2 = thisSim%rcut * thisSim%rcut |
92 |
|
rcut6 = rcut2 * rcut2 * rcut2 |
93 |
|
rlist2 = thisSim%rlist * thisSim%rlist |
102 |
– |
box = thisSim%box |
94 |
|
|
95 |
|
nExcludes_Global = CnGlobalExcludes |
96 |
|
nExcludes_Local = CnLocalExcludes |
97 |
|
|
98 |
< |
call InitializeForceGlobals(natoms, thisStat) |
98 |
> |
call InitializeForceGlobals(nLocal, thisStat) |
99 |
|
if (thisStat /= 0) then |
100 |
|
write(default_error,*) "SimSetup: InitializeForceGlobals error" |
101 |
|
status = -1 |
154 |
|
endif |
155 |
|
|
156 |
|
#else |
157 |
< |
do i = 1, nComponents |
157 |
> |
do i = 1, nLocal |
158 |
|
|
159 |
|
me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) |
160 |
|
atid(i) = me |
173 |
|
excludesGlobal(i) = CexcludesGlobal(i) |
174 |
|
enddo |
175 |
|
|
176 |
< |
molMemberShipList = CmolMembership |
176 |
> |
do i = 1, nGlobal |
177 |
> |
molMemberShipList(i) = CmolMembership(i) |
178 |
> |
enddo |
179 |
|
|
180 |
|
if (status == 0) simulation_setup_complete = .true. |
181 |
|
|
182 |
|
end subroutine SimulationSetup |
183 |
|
|
184 |
< |
subroutine setBox_3d(new_box_size) |
185 |
< |
real(kind=dp), dimension(3) :: new_box_size |
186 |
< |
integer :: smallest, status, i |
187 |
< |
|
188 |
< |
thisSim%box = new_box_size |
189 |
< |
box = thisSim%box |
190 |
< |
|
184 |
> |
subroutine setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
185 |
> |
real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
186 |
> |
integer :: cBoxIsOrthorhombic |
187 |
> |
integer :: smallest, status, i |
188 |
> |
|
189 |
> |
Hmat = cHmat |
190 |
> |
HmatInv = cHmatInv |
191 |
> |
if (cBoxIsOrthorhombic .eq. 0 ) then |
192 |
> |
boxIsOrthorhombic = .false. |
193 |
> |
else |
194 |
> |
boxIsOrthorhombic = .true. |
195 |
> |
endif |
196 |
> |
|
197 |
|
return |
198 |
< |
end subroutine setBox_3d |
198 |
> |
end subroutine setBox |
199 |
|
|
201 |
– |
subroutine setBox_1d(dim, new_box_size) |
202 |
– |
integer :: dim, status |
203 |
– |
real(kind=dp) :: new_box_size |
204 |
– |
thisSim%box(dim) = new_box_size |
205 |
– |
box(dim) = thisSim%box(dim) |
206 |
– |
end subroutine setBox_1d |
207 |
– |
|
200 |
|
subroutine setRcut(new_rcut, status) |
201 |
|
real(kind = dp) :: new_rcut |
202 |
|
integer :: myStatus, status |
206 |
|
status = 0 |
207 |
|
return |
208 |
|
end subroutine setRcut |
217 |
– |
|
218 |
– |
function getBox_3d() result(thisBox) |
219 |
– |
real( kind = dp ), dimension(3) :: thisBox |
220 |
– |
thisBox = thisSim%box |
221 |
– |
end function getBox_3d |
222 |
– |
|
223 |
– |
function getBox_1d(dim) result(thisBox) |
224 |
– |
integer, intent(in) :: dim |
225 |
– |
real( kind = dp ) :: thisBox |
226 |
– |
|
227 |
– |
thisBox = thisSim%box(dim) |
228 |
– |
end function getBox_1d |
209 |
|
|
210 |
|
subroutine getRcut(thisrcut,rc2,rc6,status) |
211 |
|
real( kind = dp ), intent(out) :: thisrcut |
245 |
|
function getRrf() result(rrf) |
246 |
|
real( kind = dp ) :: rrf |
247 |
|
rrf = thisSim%rrf |
248 |
< |
write(*,*) 'getRrf = ', rrf, thisSim%rrf |
269 |
< |
end function getRrf |
248 |
> |
end function getRrf |
249 |
|
|
250 |
|
function getRt() result(rt) |
251 |
|
real( kind = dp ) :: rt |
252 |
|
rt = thisSim%rt |
253 |
< |
end function getRt |
253 |
> |
end function getRt |
254 |
|
|
255 |
|
function getDielect() result(dielect) |
256 |
|
real( kind = dp ) :: dielect |
328 |
|
return |
329 |
|
endif |
330 |
|
|
331 |
< |
allocate(molMembershipList(getNlocal()), stat=alloc_stat) |
331 |
> |
allocate(molMembershipList(nGlobal), stat=alloc_stat) |
332 |
|
if (alloc_stat /= 0 ) then |
333 |
|
thisStat = -1 |
334 |
|
return |
339 |
|
subroutine FreeSimGlobals() |
340 |
|
|
341 |
|
!We free in the opposite order in which we allocate in. |
342 |
< |
|
342 |
> |
|
343 |
> |
if (allocated(molMembershipList)) deallocate(molMembershipList) |
344 |
|
if (allocated(excludesGlobal)) deallocate(excludesGlobal) |
345 |
|
if (allocated(excludesLocal)) deallocate(excludesLocal) |
346 |
< |
if (allocated(molMembershipList)) deallocate(molMembershipList) |
346 |
> |
|
347 |
|
end subroutine FreeSimGlobals |
348 |
|
|
349 |
< |
pure function getNlocal() result(nlocal) |
350 |
< |
integer :: nlocal |
351 |
< |
nlocal = natoms |
349 |
> |
pure function getNlocal() result(n) |
350 |
> |
integer :: n |
351 |
> |
n = nLocal |
352 |
|
end function getNlocal |
353 |
|
|
354 |
|
|