1 |
mmeineke |
377 |
!! Fortran interface to C entry plug. |
2 |
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3 |
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module simulation |
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use definitions |
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use neighborLists |
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use force_globals |
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use vector_class |
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use atype_module |
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gezelter |
1150 |
use switcheroo |
10 |
mmeineke |
377 |
#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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implicit none |
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PRIVATE |
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#define __FORTRAN90 |
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#include "fSimulation.h" |
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gezelter |
1150 |
#include "fSwitchingFunction.h" |
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mmeineke |
377 |
|
21 |
gezelter |
747 |
type (simtype), public, save :: thisSim |
22 |
mmeineke |
377 |
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logical, save :: simulation_setup_complete = .false. |
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25 |
mmeineke |
491 |
integer, public, save :: nLocal, nGlobal |
26 |
tim |
1198 |
integer, public, save :: nGroups, nGroupGlobal |
27 |
mmeineke |
377 |
integer, public, save :: nExcludes_Global = 0 |
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integer, public, save :: nExcludes_Local = 0 |
29 |
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integer, allocatable, dimension(:,:), public :: excludesLocal |
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gezelter |
1183 |
integer, allocatable, dimension(:), public :: excludesGlobal |
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integer, allocatable, dimension(:), public :: molMembershipList |
32 |
tim |
1198 |
integer, allocatable, dimension(:), public :: groupListRow |
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integer, allocatable, dimension(:), public :: groupStartRow |
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integer, allocatable, dimension(:), public :: groupListCol |
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integer, allocatable, dimension(:), public :: groupStartCol |
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integer, allocatable, dimension(:), public :: groupListLocal |
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integer, allocatable, dimension(:), public :: groupStartLocal |
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gezelter |
1183 |
integer, allocatable, dimension(:), public :: nSkipsForAtom |
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integer, allocatable, dimension(:,:), public :: skipsForAtom |
40 |
tim |
1198 |
real(kind=dp), allocatable, dimension(:), public :: mfactRow |
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real(kind=dp), allocatable, dimension(:), public :: mfactCol |
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real(kind=dp), allocatable, dimension(:), public :: mfactLocal |
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mmeineke |
377 |
|
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mmeineke |
569 |
real(kind=dp), public, dimension(3,3), save :: Hmat, HmatInv |
45 |
gezelter |
570 |
logical, public, save :: boxIsOrthorhombic |
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mmeineke |
377 |
|
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public :: SimulationSetup |
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public :: getNlocal |
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public :: setBox |
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public :: getDielect |
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public :: SimUsesPBC |
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public :: SimUsesLJ |
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gezelter |
941 |
public :: SimUsesCharges |
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mmeineke |
377 |
public :: SimUsesDipoles |
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public :: SimUsesSticky |
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public :: SimUsesRF |
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public :: SimUsesGB |
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public :: SimUsesEAM |
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public :: SimRequiresPrepairCalc |
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public :: SimRequiresPostpairCalc |
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public :: SimUsesDirectionalAtoms |
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contains |
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mmeineke |
491 |
subroutine SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, & |
66 |
gezelter |
483 |
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
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gezelter |
1214 |
CmolMembership, Cmfact, CnGroups, CglobalGroupMembership, & |
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mmeineke |
377 |
status) |
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type (simtype) :: setThisSim |
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mmeineke |
491 |
integer, intent(inout) :: CnGlobal, CnLocal |
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integer, dimension(CnLocal),intent(inout) :: c_idents |
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mmeineke |
377 |
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integer :: CnLocalExcludes |
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integer, dimension(2,CnLocalExcludes), intent(in) :: CexcludesLocal |
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integer :: CnGlobalExcludes |
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integer, dimension(CnGlobalExcludes), intent(in) :: CexcludesGlobal |
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mmeineke |
491 |
integer, dimension(CnGlobal),intent(in) :: CmolMembership |
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mmeineke |
377 |
!! Result status, success = 0, status = -1 |
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integer, intent(out) :: status |
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gezelter |
1183 |
integer :: i, j, me, thisStat, alloc_stat, myNode, id1, id2 |
82 |
tim |
1198 |
integer :: ia |
83 |
tim |
1144 |
|
84 |
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!! mass factors used for molecular cutoffs |
85 |
gezelter |
1150 |
real ( kind = dp ), dimension(CnLocal) :: Cmfact |
86 |
tim |
1198 |
integer, intent(in):: CnGroups |
87 |
gezelter |
1214 |
integer, dimension(CnGlobal), intent(in):: CglobalGroupMembership |
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integer :: maxSkipsForAtom, glPointer |
89 |
tim |
1144 |
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mmeineke |
377 |
#ifdef IS_MPI |
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integer, allocatable, dimension(:) :: c_idents_Row |
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integer, allocatable, dimension(:) :: c_idents_Col |
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gezelter |
1214 |
integer :: nAtomsInRow, nGroupsInRow, aid |
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integer :: nAtomsInCol, nGroupsInCol, gid |
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mmeineke |
377 |
#endif |
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simulation_setup_complete = .false. |
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status = 0 |
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! copy C struct into fortran type |
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mmeineke |
491 |
|
102 |
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nLocal = CnLocal |
103 |
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nGlobal = CnGlobal |
104 |
tim |
1198 |
nGroups = CnGroups |
105 |
mmeineke |
491 |
|
106 |
mmeineke |
377 |
thisSim = setThisSim |
107 |
mmeineke |
620 |
|
108 |
mmeineke |
377 |
nExcludes_Global = CnGlobalExcludes |
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nExcludes_Local = CnLocalExcludes |
110 |
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111 |
mmeineke |
491 |
call InitializeForceGlobals(nLocal, thisStat) |
112 |
mmeineke |
377 |
if (thisStat /= 0) then |
113 |
chuckv |
480 |
write(default_error,*) "SimSetup: InitializeForceGlobals error" |
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mmeineke |
377 |
status = -1 |
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return |
116 |
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endif |
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118 |
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call InitializeSimGlobals(thisStat) |
119 |
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if (thisStat /= 0) then |
120 |
chuckv |
480 |
write(default_error,*) "SimSetup: InitializeSimGlobals error" |
121 |
mmeineke |
377 |
status = -1 |
122 |
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return |
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endif |
124 |
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125 |
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#ifdef IS_MPI |
126 |
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! We can only set up forces if mpiSimulation has been setup. |
127 |
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if (.not. isMPISimSet()) then |
128 |
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write(default_error,*) "MPI is not set" |
129 |
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status = -1 |
130 |
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return |
131 |
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endif |
132 |
tim |
1198 |
nAtomsInRow = getNatomsInRow(plan_atom_row) |
133 |
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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) |
136 |
mmeineke |
377 |
mynode = getMyNode() |
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138 |
tim |
1198 |
allocate(c_idents_Row(nAtomsInRow),stat=alloc_stat) |
139 |
mmeineke |
377 |
if (alloc_stat /= 0 ) then |
140 |
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status = -1 |
141 |
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return |
142 |
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endif |
143 |
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144 |
tim |
1198 |
allocate(c_idents_Col(nAtomsInCol),stat=alloc_stat) |
145 |
mmeineke |
377 |
if (alloc_stat /= 0 ) then |
146 |
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status = -1 |
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return |
148 |
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endif |
149 |
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150 |
tim |
1198 |
call gather(c_idents, c_idents_Row, plan_atom_row) |
151 |
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call gather(c_idents, c_idents_Col, plan_atom_col) |
152 |
mmeineke |
377 |
|
153 |
tim |
1198 |
do i = 1, nAtomsInRow |
154 |
mmeineke |
377 |
me = getFirstMatchingElement(atypes, "c_ident", c_idents_Row(i)) |
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atid_Row(i) = me |
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enddo |
157 |
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158 |
tim |
1198 |
do i = 1, nAtomsInCol |
159 |
mmeineke |
377 |
me = getFirstMatchingElement(atypes, "c_ident", c_idents_Col(i)) |
160 |
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atid_Col(i) = me |
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enddo |
162 |
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163 |
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!! free temporary ident arrays |
164 |
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if (allocated(c_idents_Col)) then |
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deallocate(c_idents_Col) |
166 |
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end if |
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if (allocated(c_idents_Row)) then |
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deallocate(c_idents_Row) |
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endif |
170 |
tim |
1198 |
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#endif |
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#ifdef IS_MPI |
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allocate(groupStartRow(nGroupsInRow+1),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
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endif |
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allocate(groupStartCol(nGroupsInCol+1),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
183 |
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endif |
184 |
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allocate(groupListRow(nAtomsInRow),stat=alloc_stat) |
185 |
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if (alloc_stat /= 0 ) then |
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status = -1 |
187 |
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return |
188 |
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endif |
189 |
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allocate(groupListCol(nAtomsInCol),stat=alloc_stat) |
190 |
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if (alloc_stat /= 0 ) then |
191 |
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status = -1 |
192 |
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return |
193 |
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endif |
194 |
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allocate(mfactRow(nAtomsInRow),stat=alloc_stat) |
195 |
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if (alloc_stat /= 0 ) then |
196 |
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status = -1 |
197 |
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return |
198 |
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endif |
199 |
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allocate(mfactCol(nAtomsInCol),stat=alloc_stat) |
200 |
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if (alloc_stat /= 0 ) then |
201 |
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status = -1 |
202 |
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return |
203 |
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endif |
204 |
gezelter |
1214 |
allocate(mfactLocal(nLocal),stat=alloc_stat) |
205 |
tim |
1198 |
if (alloc_stat /= 0 ) then |
206 |
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status = -1 |
207 |
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return |
208 |
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endif |
209 |
gezelter |
1214 |
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210 |
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glPointer = 1 |
211 |
gezelter |
1203 |
|
212 |
gezelter |
1214 |
do i = 1, nGroupsInRow |
213 |
gezelter |
1203 |
|
214 |
gezelter |
1214 |
gid = GroupRowToGlobal(i) |
215 |
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groupStartRow(i) = glPointer |
216 |
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217 |
gezelter |
1203 |
do j = 1, nAtomsInRow |
218 |
gezelter |
1214 |
aid = AtomRowToGlobal(j) |
219 |
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if (CglobalGroupMembership(aid) .eq. gid) then |
220 |
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groupListRow(glPointer) = j |
221 |
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glPointer = glPointer + 1 |
222 |
gezelter |
1203 |
endif |
223 |
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enddo |
224 |
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enddo |
225 |
gezelter |
1214 |
groupStartRow(nGroupsInRow+1) = nAtomsInRow + 1 |
226 |
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227 |
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glPointer = 1 |
228 |
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229 |
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do i = 1, nGroupsInCol |
230 |
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231 |
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gid = GroupColToGlobal(i) |
232 |
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groupStartCol(i) = glPointer |
233 |
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234 |
gezelter |
1203 |
do j = 1, nAtomsInCol |
235 |
gezelter |
1214 |
aid = AtomColToGlobal(j) |
236 |
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if (CglobalGroupMembership(aid) .eq. gid) then |
237 |
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groupListCol(glPointer) = j |
238 |
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glPointer = glPointer + 1 |
239 |
gezelter |
1203 |
endif |
240 |
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enddo |
241 |
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enddo |
242 |
gezelter |
1214 |
groupStartCol(nGroupsInCol+1) = nAtomsInCol + 1 |
243 |
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244 |
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mfactLocal = Cmfact |
245 |
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246 |
tim |
1198 |
call gather(mfactLocal, mfactRow, plan_atom_row) |
247 |
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call gather(mfactLocal, mfactCol, plan_atom_col) |
248 |
mmeineke |
377 |
|
249 |
tim |
1198 |
if (allocated(mfactLocal)) then |
250 |
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deallocate(mfactLocal) |
251 |
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end if |
252 |
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#else |
253 |
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allocate(groupStartRow(nGroups+1),stat=alloc_stat) |
254 |
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if (alloc_stat /= 0 ) then |
255 |
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status = -1 |
256 |
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return |
257 |
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endif |
258 |
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allocate(groupStartCol(nGroups+1),stat=alloc_stat) |
259 |
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if (alloc_stat /= 0 ) then |
260 |
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status = -1 |
261 |
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return |
262 |
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endif |
263 |
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allocate(groupListRow(nLocal),stat=alloc_stat) |
264 |
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if (alloc_stat /= 0 ) then |
265 |
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status = -1 |
266 |
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return |
267 |
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endif |
268 |
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allocate(groupListCol(nLocal),stat=alloc_stat) |
269 |
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if (alloc_stat /= 0 ) then |
270 |
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status = -1 |
271 |
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return |
272 |
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endif |
273 |
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allocate(mfactRow(nLocal),stat=alloc_stat) |
274 |
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if (alloc_stat /= 0 ) then |
275 |
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status = -1 |
276 |
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return |
277 |
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endif |
278 |
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allocate(mfactCol(nLocal),stat=alloc_stat) |
279 |
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if (alloc_stat /= 0 ) then |
280 |
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status = -1 |
281 |
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return |
282 |
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endif |
283 |
gezelter |
1214 |
allocate(mfactLocal(nLocal),stat=alloc_stat) |
284 |
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if (alloc_stat /= 0 ) then |
285 |
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status = -1 |
286 |
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return |
287 |
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endif |
288 |
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289 |
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glPointer = 1 |
290 |
tim |
1198 |
do i = 1, nGroups |
291 |
gezelter |
1214 |
groupStartRow(i) = glPointer |
292 |
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groupStartCol(i) = glPointer |
293 |
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do j = 1, nLocal |
294 |
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if (CglobalGroupMembership(j) .eq. i) then |
295 |
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groupListRow(glPointer) = j |
296 |
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groupListCol(glPointer) = j |
297 |
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glPointer = glPointer + 1 |
298 |
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endif |
299 |
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enddo |
300 |
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enddo |
301 |
gezelter |
1199 |
groupStartRow(nGroups+1) = nLocal + 1 |
302 |
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groupStartCol(nGroups+1) = nLocal + 1 |
303 |
gezelter |
1214 |
|
304 |
tim |
1198 |
do i = 1, nLocal |
305 |
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mfactRow(i) = Cmfact(i) |
306 |
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mfactCol(i) = Cmfact(i) |
307 |
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end do |
308 |
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309 |
chuckv |
648 |
#endif |
310 |
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311 |
tim |
1198 |
|
312 |
chuckv |
648 |
! We build the local atid's for both mpi and nonmpi |
313 |
gezelter |
490 |
do i = 1, nLocal |
314 |
mmeineke |
377 |
|
315 |
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me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) |
316 |
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atid(i) = me |
317 |
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318 |
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enddo |
319 |
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320 |
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do i = 1, nExcludes_Local |
321 |
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excludesLocal(1,i) = CexcludesLocal(1,i) |
322 |
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excludesLocal(2,i) = CexcludesLocal(2,i) |
323 |
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enddo |
324 |
gezelter |
1183 |
|
325 |
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maxSkipsForAtom = 0 |
326 |
tim |
1206 |
#ifdef IS_MPI |
327 |
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do j = 1, nAtomsInRow |
328 |
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#else |
329 |
gezelter |
1183 |
do j = 1, nLocal |
330 |
tim |
1206 |
#endif |
331 |
gezelter |
1183 |
nSkipsForAtom(j) = 0 |
332 |
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#ifdef IS_MPI |
333 |
tim |
1198 |
id1 = AtomRowToGlobal(j) |
334 |
gezelter |
1183 |
#else |
335 |
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id1 = j |
336 |
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#endif |
337 |
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do i = 1, nExcludes_Local |
338 |
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if (excludesLocal(1,i) .eq. id1 ) then |
339 |
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nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
340 |
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341 |
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if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then |
342 |
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maxSkipsForAtom = nSkipsForAtom(j) |
343 |
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endif |
344 |
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endif |
345 |
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if (excludesLocal(2,i) .eq. id1 ) then |
346 |
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nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
347 |
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348 |
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if (nSkipsForAtom(j) .gt. maxSkipsForAtom) then |
349 |
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maxSkipsForAtom = nSkipsForAtom(j) |
350 |
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endif |
351 |
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endif |
352 |
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end do |
353 |
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enddo |
354 |
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355 |
tim |
1206 |
#ifdef IS_MPI |
356 |
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allocate(skipsForAtom(nAtomsInRow, maxSkipsForAtom), stat=alloc_stat) |
357 |
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#else |
358 |
gezelter |
1183 |
allocate(skipsForAtom(nLocal, maxSkipsForAtom), stat=alloc_stat) |
359 |
tim |
1206 |
#endif |
360 |
gezelter |
1183 |
if (alloc_stat /= 0 ) then |
361 |
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write(*,*) 'Could not allocate skipsForAtom array' |
362 |
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return |
363 |
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endif |
364 |
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365 |
tim |
1206 |
#ifdef IS_MPI |
366 |
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do j = 1, nAtomsInRow |
367 |
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#else |
368 |
gezelter |
1183 |
do j = 1, nLocal |
369 |
tim |
1206 |
#endif |
370 |
gezelter |
1183 |
nSkipsForAtom(j) = 0 |
371 |
|
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#ifdef IS_MPI |
372 |
tim |
1198 |
id1 = AtomRowToGlobal(j) |
373 |
gezelter |
1183 |
#else |
374 |
|
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id1 = j |
375 |
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#endif |
376 |
|
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do i = 1, nExcludes_Local |
377 |
|
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if (excludesLocal(1,i) .eq. id1 ) then |
378 |
|
|
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
379 |
tim |
1206 |
! exclude lists have global ID's so this line is |
380 |
|
|
! the same in MPI and non-MPI |
381 |
gezelter |
1183 |
id2 = excludesLocal(2,i) |
382 |
|
|
skipsForAtom(j, nSkipsForAtom(j)) = id2 |
383 |
|
|
endif |
384 |
|
|
if (excludesLocal(2, i) .eq. id2 ) then |
385 |
|
|
nSkipsForAtom(j) = nSkipsForAtom(j) + 1 |
386 |
tim |
1206 |
! exclude lists have global ID's so this line is |
387 |
|
|
! the same in MPI and non-MPI |
388 |
gezelter |
1183 |
id2 = excludesLocal(1,i) |
389 |
|
|
skipsForAtom(j, nSkipsForAtom(j)) = id2 |
390 |
|
|
endif |
391 |
|
|
end do |
392 |
|
|
enddo |
393 |
mmeineke |
377 |
|
394 |
|
|
do i = 1, nExcludes_Global |
395 |
|
|
excludesGlobal(i) = CexcludesGlobal(i) |
396 |
|
|
enddo |
397 |
mmeineke |
435 |
|
398 |
gezelter |
490 |
do i = 1, nGlobal |
399 |
gezelter |
483 |
molMemberShipList(i) = CmolMembership(i) |
400 |
gezelter |
1150 |
enddo |
401 |
|
|
|
402 |
mmeineke |
377 |
if (status == 0) simulation_setup_complete = .true. |
403 |
|
|
|
404 |
|
|
end subroutine SimulationSetup |
405 |
|
|
|
406 |
mmeineke |
569 |
subroutine setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
407 |
gezelter |
570 |
real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
408 |
mmeineke |
569 |
integer :: cBoxIsOrthorhombic |
409 |
mmeineke |
377 |
integer :: smallest, status, i |
410 |
gezelter |
570 |
|
411 |
mmeineke |
569 |
Hmat = cHmat |
412 |
|
|
HmatInv = cHmatInv |
413 |
gezelter |
570 |
if (cBoxIsOrthorhombic .eq. 0 ) then |
414 |
mmeineke |
569 |
boxIsOrthorhombic = .false. |
415 |
gezelter |
570 |
else |
416 |
|
|
boxIsOrthorhombic = .true. |
417 |
mmeineke |
569 |
endif |
418 |
|
|
|
419 |
mmeineke |
377 |
return |
420 |
mmeineke |
569 |
end subroutine setBox |
421 |
mmeineke |
377 |
|
422 |
|
|
function getDielect() result(dielect) |
423 |
|
|
real( kind = dp ) :: dielect |
424 |
|
|
dielect = thisSim%dielect |
425 |
|
|
end function getDielect |
426 |
|
|
|
427 |
|
|
function SimUsesPBC() result(doesit) |
428 |
|
|
logical :: doesit |
429 |
|
|
doesit = thisSim%SIM_uses_PBC |
430 |
|
|
end function SimUsesPBC |
431 |
|
|
|
432 |
|
|
function SimUsesLJ() result(doesit) |
433 |
|
|
logical :: doesit |
434 |
|
|
doesit = thisSim%SIM_uses_LJ |
435 |
|
|
end function SimUsesLJ |
436 |
|
|
|
437 |
|
|
function SimUsesSticky() result(doesit) |
438 |
|
|
logical :: doesit |
439 |
|
|
doesit = thisSim%SIM_uses_sticky |
440 |
|
|
end function SimUsesSticky |
441 |
|
|
|
442 |
gezelter |
941 |
function SimUsesCharges() result(doesit) |
443 |
|
|
logical :: doesit |
444 |
|
|
doesit = thisSim%SIM_uses_charges |
445 |
|
|
end function SimUsesCharges |
446 |
|
|
|
447 |
mmeineke |
377 |
function SimUsesDipoles() result(doesit) |
448 |
|
|
logical :: doesit |
449 |
|
|
doesit = thisSim%SIM_uses_dipoles |
450 |
|
|
end function SimUsesDipoles |
451 |
|
|
|
452 |
|
|
function SimUsesRF() result(doesit) |
453 |
|
|
logical :: doesit |
454 |
|
|
doesit = thisSim%SIM_uses_RF |
455 |
|
|
end function SimUsesRF |
456 |
|
|
|
457 |
|
|
function SimUsesGB() result(doesit) |
458 |
|
|
logical :: doesit |
459 |
|
|
doesit = thisSim%SIM_uses_GB |
460 |
|
|
end function SimUsesGB |
461 |
|
|
|
462 |
|
|
function SimUsesEAM() result(doesit) |
463 |
|
|
logical :: doesit |
464 |
|
|
doesit = thisSim%SIM_uses_EAM |
465 |
|
|
end function SimUsesEAM |
466 |
|
|
|
467 |
|
|
function SimUsesDirectionalAtoms() result(doesit) |
468 |
|
|
logical :: doesit |
469 |
|
|
doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_sticky .or. & |
470 |
|
|
thisSim%SIM_uses_GB .or. thisSim%SIM_uses_RF |
471 |
|
|
end function SimUsesDirectionalAtoms |
472 |
|
|
|
473 |
|
|
function SimRequiresPrepairCalc() result(doesit) |
474 |
|
|
logical :: doesit |
475 |
|
|
doesit = thisSim%SIM_uses_EAM |
476 |
|
|
end function SimRequiresPrepairCalc |
477 |
|
|
|
478 |
|
|
function SimRequiresPostpairCalc() result(doesit) |
479 |
|
|
logical :: doesit |
480 |
|
|
doesit = thisSim%SIM_uses_RF |
481 |
|
|
end function SimRequiresPostpairCalc |
482 |
|
|
|
483 |
|
|
subroutine InitializeSimGlobals(thisStat) |
484 |
|
|
integer, intent(out) :: thisStat |
485 |
|
|
integer :: alloc_stat |
486 |
|
|
|
487 |
|
|
thisStat = 0 |
488 |
|
|
|
489 |
|
|
call FreeSimGlobals() |
490 |
gezelter |
1183 |
|
491 |
|
|
allocate(nSkipsForAtom(nLocal), stat=alloc_stat) |
492 |
|
|
if (alloc_stat /= 0 ) then |
493 |
|
|
thisStat = -1 |
494 |
|
|
return |
495 |
|
|
endif |
496 |
mmeineke |
377 |
|
497 |
|
|
allocate(excludesLocal(2,nExcludes_Local), stat=alloc_stat) |
498 |
|
|
if (alloc_stat /= 0 ) then |
499 |
|
|
thisStat = -1 |
500 |
|
|
return |
501 |
|
|
endif |
502 |
|
|
|
503 |
|
|
allocate(excludesGlobal(nExcludes_Global), stat=alloc_stat) |
504 |
|
|
if (alloc_stat /= 0 ) then |
505 |
|
|
thisStat = -1 |
506 |
|
|
return |
507 |
|
|
endif |
508 |
chuckv |
482 |
|
509 |
mmeineke |
491 |
allocate(molMembershipList(nGlobal), stat=alloc_stat) |
510 |
chuckv |
482 |
if (alloc_stat /= 0 ) then |
511 |
|
|
thisStat = -1 |
512 |
|
|
return |
513 |
|
|
endif |
514 |
mmeineke |
377 |
|
515 |
|
|
end subroutine InitializeSimGlobals |
516 |
|
|
|
517 |
|
|
subroutine FreeSimGlobals() |
518 |
|
|
|
519 |
|
|
!We free in the opposite order in which we allocate in. |
520 |
gezelter |
483 |
|
521 |
gezelter |
1183 |
if (allocated(skipsForAtom)) deallocate(skipsForAtom) |
522 |
gezelter |
1214 |
if (allocated(mfactLocal)) deallocate(mfactLocal) |
523 |
tim |
1198 |
if (allocated(mfactCol)) deallocate(mfactCol) |
524 |
|
|
if (allocated(mfactRow)) deallocate(mfactRow) |
525 |
|
|
if (allocated(groupListCol)) deallocate(groupListCol) |
526 |
|
|
if (allocated(groupListRow)) deallocate(groupListRow) |
527 |
|
|
if (allocated(groupStartCol)) deallocate(groupStartCol) |
528 |
|
|
if (allocated(groupStartRow)) deallocate(groupStartRow) |
529 |
gezelter |
483 |
if (allocated(molMembershipList)) deallocate(molMembershipList) |
530 |
mmeineke |
377 |
if (allocated(excludesGlobal)) deallocate(excludesGlobal) |
531 |
|
|
if (allocated(excludesLocal)) deallocate(excludesLocal) |
532 |
gezelter |
1150 |
|
533 |
mmeineke |
377 |
end subroutine FreeSimGlobals |
534 |
gezelter |
1150 |
|
535 |
mmeineke |
491 |
pure function getNlocal() result(n) |
536 |
|
|
integer :: n |
537 |
|
|
n = nLocal |
538 |
mmeineke |
377 |
end function getNlocal |
539 |
|
|
|
540 |
gezelter |
1150 |
|
541 |
mmeineke |
377 |
end module simulation |