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real( kind = dp ), allocatable, dimension(:,:), public :: eFrame_Col |
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real( kind = dp ), allocatable, dimension(:,:), public :: A_Row |
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real( kind = dp ), allocatable, dimension(:,:), public :: A_Col |
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real( kind = dp ), allocatable, dimension(:), public :: pot_Row |
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real( kind = dp ), allocatable, dimension(:), public :: pot_Col |
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real( kind = dp ), allocatable, dimension(:), public :: pot_Temp |
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real( kind = dp ), allocatable, dimension(:,:), public :: rf |
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real(kind = dp), dimension(9), public :: tau_Temp = 0.0_dp |
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real(kind = dp), public :: virial_Temp = 0.0_dp |
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public :: InitializeForceGlobals |
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| 90 |
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| 91 |
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contains |
| 92 |
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subroutine InitializeForceGlobals(nlocal, thisStat) |
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integer, intent(out) :: thisStat |
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integer :: nAtomsInRow, nAtomsInCol |
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integer :: nlocal |
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integer :: ndim = 3 |
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integer :: alloc_stat |
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thisStat = 0 |
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#ifdef IS_MPI |
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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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#endif |
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call FreeForceGlobals() |
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| 113 |
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#ifdef IS_MPI |
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| 115 |
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allocate(q_Row(ndim,nAtomsInRow),stat=alloc_stat) |
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thisStat = -1 |
| 118 |
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return |
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endif |
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allocate(q_Col(ndim,nAtomsInCol),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = -1 |
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thisStat = -1 |
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return |
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endif |
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allocate(q_group_Col(ndim,nGroupsInCol),stat=alloc_stat) |
| 134 |
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if (alloc_stat /= 0 ) then |
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thisStat = -1 |
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return |
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endif |
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allocate(eFrame_Row(9,nAtomsInRow),stat=alloc_stat) |
| 140 |
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if (alloc_stat /= 0 ) then |
| 141 |
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thisStat = -1 |
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return |
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endif |
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allocate(eFrame_Col(9,nAtomsInCol),stat=alloc_stat) |
| 146 |
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if (alloc_stat /= 0 ) then |
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thisStat = -1 |
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return |
| 149 |
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endif |
| 150 |
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> |
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allocate(A_row(9,nAtomsInRow),stat=alloc_stat) |
| 152 |
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if (alloc_stat /= 0 ) then |
| 153 |
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thisStat = -1 |
| 154 |
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return |
| 155 |
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endif |
| 156 |
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| 156 |
> |
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| 157 |
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allocate(A_Col(9,nAtomsInCol),stat=alloc_stat) |
| 158 |
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if (alloc_stat /= 0 ) then |
| 159 |
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thisStat = -1 |
| 160 |
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return |
| 161 |
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endif |
| 162 |
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| 162 |
> |
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| 163 |
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allocate(pot_row(nAtomsInRow),stat=alloc_stat) |
| 164 |
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if (alloc_stat /= 0 ) then |
| 165 |
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thisStat = -1 |
| 166 |
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return |
| 167 |
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endif |
| 168 |
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| 168 |
> |
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| 169 |
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allocate(pot_Col(nAtomsInCol),stat=alloc_stat) |
| 170 |
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if (alloc_stat /= 0 ) then |
| 171 |
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thisStat = -1 |
| 177 |
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thisStat = -1 |
| 178 |
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return |
| 179 |
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endif |
| 180 |
< |
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| 180 |
> |
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| 181 |
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allocate(f_Row(ndim,nAtomsInRow),stat=alloc_stat) |
| 182 |
|
if (alloc_stat /= 0 ) then |
| 183 |
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thisStat = -1 |
| 184 |
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return |
| 185 |
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endif |
| 186 |
< |
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| 186 |
> |
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| 187 |
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allocate(f_Col(ndim,nAtomsInCol),stat=alloc_stat) |
| 188 |
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if (alloc_stat /= 0 ) then |
| 189 |
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thisStat = -1 |
| 190 |
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return |
| 191 |
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endif |
| 192 |
< |
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| 192 |
> |
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| 193 |
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allocate(f_Temp(ndim,nlocal),stat=alloc_stat) |
| 194 |
|
if (alloc_stat /= 0 ) then |
| 195 |
|
thisStat = -1 |
| 196 |
|
return |
| 197 |
|
endif |
| 198 |
< |
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| 198 |
> |
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| 199 |
|
allocate(t_Row(ndim,nAtomsInRow),stat=alloc_stat) |
| 200 |
|
if (alloc_stat /= 0 ) then |
| 201 |
|
thisStat = -1 |
| 202 |
|
return |
| 203 |
|
endif |
| 204 |
< |
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| 204 |
> |
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| 205 |
|
allocate(t_Col(ndim,nAtomsInCol),stat=alloc_stat) |
| 206 |
|
if (alloc_stat /= 0 ) then |
| 207 |
|
thisStat = -1 |
| 260 |
|
end if |
| 261 |
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| 262 |
|
#endif |
| 263 |
< |
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| 263 |
> |
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| 264 |
|
allocate(rf(ndim,nlocal),stat=alloc_stat) |
| 265 |
|
if (alloc_stat /= 0 ) then |
| 266 |
|
thisStat = -1 |
| 270 |
|
force_globals_initialized = .true. |
| 271 |
|
|
| 272 |
|
end subroutine InitializeForceGlobals |
| 273 |
< |
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| 273 |
> |
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| 274 |
|
subroutine FreeForceGlobals() |
| 275 |
< |
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| 275 |
> |
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| 276 |
|
!We free in the opposite order in which we allocate in. |
| 277 |
< |
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| 277 |
> |
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| 278 |
|
if (allocated(rf)) deallocate(rf) |
| 279 |
|
#ifdef IS_MPI |
| 280 |
|
if (allocated(rf_Temp)) deallocate(rf_Temp) |
| 303 |
|
#else |
| 304 |
|
if (allocated(atid)) deallocate(atid) |
| 305 |
|
#endif |
| 306 |
< |
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| 306 |
> |
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| 307 |
|
end subroutine FreeForceGlobals |
| 308 |
< |
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| 308 |
> |
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| 309 |
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end module force_globals |
