| 1 |
! Fortran interface to C entry plug. |
| 2 |
|
| 3 |
module force_globals |
| 4 |
use definitions |
| 5 |
#ifdef IS_MPI |
| 6 |
use mpiSimulation |
| 7 |
#endif |
| 8 |
|
| 9 |
implicit none |
| 10 |
PRIVATE |
| 11 |
|
| 12 |
logical, save :: force_globals_initialized = .false. |
| 13 |
|
| 14 |
#ifdef IS_MPI |
| 15 |
real( kind = dp ), allocatable, dimension(:,:), public :: q_Row |
| 16 |
real( kind = dp ), allocatable, dimension(:,:), public :: q_Col |
| 17 |
real( kind = dp ), allocatable, dimension(:,:), public :: q_group_Row |
| 18 |
real( kind = dp ), allocatable, dimension(:,:), public :: q_group_Col |
| 19 |
real( kind = dp ), allocatable, dimension(:,:), public :: u_l_Row |
| 20 |
real( kind = dp ), allocatable, dimension(:,:), public :: u_l_Col |
| 21 |
real( kind = dp ), allocatable, dimension(:,:), public :: A_Row |
| 22 |
real( kind = dp ), allocatable, dimension(:,:), public :: A_Col |
| 23 |
|
| 24 |
real( kind = dp ), allocatable, dimension(:), public :: pot_Row |
| 25 |
real( kind = dp ), allocatable, dimension(:), public :: pot_Col |
| 26 |
real( kind = dp ), allocatable, dimension(:), public :: pot_Temp |
| 27 |
real( kind = dp ), allocatable, dimension(:,:), public :: f_Row |
| 28 |
real( kind = dp ), allocatable, dimension(:,:), public :: f_Col |
| 29 |
real( kind = dp ), allocatable, dimension(:,:), public :: f_Temp |
| 30 |
real( kind = dp ), allocatable, dimension(:,:), public :: t_Row |
| 31 |
real( kind = dp ), allocatable, dimension(:,:), public :: t_Col |
| 32 |
real( kind = dp ), allocatable, dimension(:,:), public :: t_Temp |
| 33 |
real( kind = dp ), allocatable, dimension(:,:), public :: rf_Row |
| 34 |
real( kind = dp ), allocatable, dimension(:,:), public :: rf_Col |
| 35 |
real( kind = dp ), allocatable, dimension(:,:), public :: rf_Temp |
| 36 |
|
| 37 |
integer, allocatable, dimension(:), public :: atid_Row |
| 38 |
integer, allocatable, dimension(:), public :: atid_Col |
| 39 |
#endif |
| 40 |
|
| 41 |
integer, allocatable, dimension(:), public :: atid |
| 42 |
|
| 43 |
real( kind = dp ), allocatable, dimension(:,:), public :: rf |
| 44 |
real(kind = dp), dimension(9), public :: tau_Temp = 0.0_dp |
| 45 |
real(kind = dp), public :: virial_Temp = 0.0_dp |
| 46 |
|
| 47 |
public :: InitializeForceGlobals |
| 48 |
|
| 49 |
contains |
| 50 |
|
| 51 |
subroutine InitializeForceGlobals(nlocal, thisStat) |
| 52 |
integer, intent(out) :: thisStat |
| 53 |
integer :: nAtomsInRow, nAtomsInCol |
| 54 |
integer :: nGroupsInRow, nGroupsInCol |
| 55 |
integer :: nlocal |
| 56 |
integer :: ndim = 3 |
| 57 |
integer :: alloc_stat |
| 58 |
|
| 59 |
thisStat = 0 |
| 60 |
|
| 61 |
#ifdef IS_MPI |
| 62 |
nAtomsInRow = getNatomsInRow(plan_atom_row) |
| 63 |
nAtomsInCol = getNatomsInCol(plan_atom_col) |
| 64 |
nGroupsInRow = getNgroupsInRow(plan_group_row) |
| 65 |
nGroupsInCol = getNgroupsInCol(plan_group_col) |
| 66 |
|
| 67 |
#endif |
| 68 |
|
| 69 |
call FreeForceGlobals() |
| 70 |
|
| 71 |
#ifdef IS_MPI |
| 72 |
|
| 73 |
allocate(q_Row(ndim,nAtomsInRow),stat=alloc_stat) |
| 74 |
if (alloc_stat /= 0 ) then |
| 75 |
thisStat = -1 |
| 76 |
return |
| 77 |
endif |
| 78 |
|
| 79 |
allocate(q_Col(ndim,nAtomsInCol),stat=alloc_stat) |
| 80 |
if (alloc_stat /= 0 ) then |
| 81 |
thisStat = -1 |
| 82 |
return |
| 83 |
endif |
| 84 |
|
| 85 |
allocate(q_group_Row(ndim,nGroupsInRow),stat=alloc_stat) |
| 86 |
if (alloc_stat /= 0 ) then |
| 87 |
thisStat = -1 |
| 88 |
return |
| 89 |
endif |
| 90 |
|
| 91 |
allocate(q_group_Col(ndim,nGroupsInCol),stat=alloc_stat) |
| 92 |
if (alloc_stat /= 0 ) then |
| 93 |
thisStat = -1 |
| 94 |
return |
| 95 |
endif |
| 96 |
|
| 97 |
allocate(u_l_Row(ndim,nAtomsInRow),stat=alloc_stat) |
| 98 |
if (alloc_stat /= 0 ) then |
| 99 |
thisStat = -1 |
| 100 |
return |
| 101 |
endif |
| 102 |
|
| 103 |
allocate(u_l_Col(ndim,nAtomsInCol),stat=alloc_stat) |
| 104 |
if (alloc_stat /= 0 ) then |
| 105 |
thisStat = -1 |
| 106 |
return |
| 107 |
endif |
| 108 |
|
| 109 |
allocate(A_row(9,nAtomsInRow),stat=alloc_stat) |
| 110 |
if (alloc_stat /= 0 ) then |
| 111 |
thisStat = -1 |
| 112 |
return |
| 113 |
endif |
| 114 |
|
| 115 |
allocate(A_Col(9,nAtomsInCol),stat=alloc_stat) |
| 116 |
if (alloc_stat /= 0 ) then |
| 117 |
thisStat = -1 |
| 118 |
return |
| 119 |
endif |
| 120 |
|
| 121 |
allocate(pot_row(nAtomsInRow),stat=alloc_stat) |
| 122 |
if (alloc_stat /= 0 ) then |
| 123 |
thisStat = -1 |
| 124 |
return |
| 125 |
endif |
| 126 |
|
| 127 |
allocate(pot_Col(nAtomsInCol),stat=alloc_stat) |
| 128 |
if (alloc_stat /= 0 ) then |
| 129 |
thisStat = -1 |
| 130 |
return |
| 131 |
endif |
| 132 |
|
| 133 |
allocate(pot_Temp(nlocal),stat=alloc_stat) |
| 134 |
if (alloc_stat /= 0 ) then |
| 135 |
thisStat = -1 |
| 136 |
return |
| 137 |
endif |
| 138 |
|
| 139 |
allocate(f_Row(ndim,nAtomsInRow),stat=alloc_stat) |
| 140 |
if (alloc_stat /= 0 ) then |
| 141 |
thisStat = -1 |
| 142 |
return |
| 143 |
endif |
| 144 |
|
| 145 |
allocate(f_Col(ndim,nAtomsInCol),stat=alloc_stat) |
| 146 |
if (alloc_stat /= 0 ) then |
| 147 |
thisStat = -1 |
| 148 |
return |
| 149 |
endif |
| 150 |
|
| 151 |
allocate(f_Temp(ndim,nlocal),stat=alloc_stat) |
| 152 |
if (alloc_stat /= 0 ) then |
| 153 |
thisStat = -1 |
| 154 |
return |
| 155 |
endif |
| 156 |
|
| 157 |
allocate(t_Row(ndim,nAtomsInRow),stat=alloc_stat) |
| 158 |
if (alloc_stat /= 0 ) then |
| 159 |
thisStat = -1 |
| 160 |
return |
| 161 |
endif |
| 162 |
|
| 163 |
allocate(t_Col(ndim,nAtomsInCol),stat=alloc_stat) |
| 164 |
if (alloc_stat /= 0 ) then |
| 165 |
thisStat = -1 |
| 166 |
return |
| 167 |
endif |
| 168 |
|
| 169 |
allocate(t_temp(ndim,nlocal),stat=alloc_stat) |
| 170 |
if (alloc_stat /= 0 ) then |
| 171 |
thisStat = -1 |
| 172 |
return |
| 173 |
endif |
| 174 |
|
| 175 |
allocate(atid(nlocal),stat=alloc_stat) |
| 176 |
if (alloc_stat /= 0 ) then |
| 177 |
thisStat = -1 |
| 178 |
return |
| 179 |
endif |
| 180 |
|
| 181 |
|
| 182 |
allocate(atid_Row(nAtomsInRow),stat=alloc_stat) |
| 183 |
if (alloc_stat /= 0 ) then |
| 184 |
thisStat = -1 |
| 185 |
return |
| 186 |
endif |
| 187 |
|
| 188 |
allocate(atid_Col(nAtomsInCol),stat=alloc_stat) |
| 189 |
if (alloc_stat /= 0 ) then |
| 190 |
thisStat = -1 |
| 191 |
return |
| 192 |
endif |
| 193 |
|
| 194 |
allocate(rf_Row(ndim,nAtomsInRow),stat=alloc_stat) |
| 195 |
if (alloc_stat /= 0 ) then |
| 196 |
thisStat = -1 |
| 197 |
return |
| 198 |
endif |
| 199 |
|
| 200 |
allocate(rf_Col(ndim,nAtomsInCol),stat=alloc_stat) |
| 201 |
if (alloc_stat /= 0 ) then |
| 202 |
thisStat = -1 |
| 203 |
return |
| 204 |
endif |
| 205 |
|
| 206 |
allocate(rf_Temp(ndim,nlocal),stat=alloc_stat) |
| 207 |
if (alloc_stat /= 0 ) then |
| 208 |
thisStat = -1 |
| 209 |
return |
| 210 |
endif |
| 211 |
|
| 212 |
#else |
| 213 |
|
| 214 |
allocate(atid(nlocal),stat=alloc_stat) |
| 215 |
if (alloc_stat /= 0 ) then |
| 216 |
thisStat = -1 |
| 217 |
return |
| 218 |
end if |
| 219 |
|
| 220 |
#endif |
| 221 |
|
| 222 |
allocate(rf(ndim,nlocal),stat=alloc_stat) |
| 223 |
if (alloc_stat /= 0 ) then |
| 224 |
thisStat = -1 |
| 225 |
return |
| 226 |
endif |
| 227 |
|
| 228 |
force_globals_initialized = .true. |
| 229 |
|
| 230 |
end subroutine InitializeForceGlobals |
| 231 |
|
| 232 |
subroutine FreeForceGlobals() |
| 233 |
|
| 234 |
!We free in the opposite order in which we allocate in. |
| 235 |
|
| 236 |
if (allocated(rf)) deallocate(rf) |
| 237 |
#ifdef IS_MPI |
| 238 |
if (allocated(rf_Temp)) deallocate(rf_Temp) |
| 239 |
if (allocated(rf_Col)) deallocate(rf_Col) |
| 240 |
if (allocated(rf_Row)) deallocate(rf_Row) |
| 241 |
if (allocated(atid_Col)) deallocate(atid_Col) |
| 242 |
if (allocated(atid_Row)) deallocate(atid_Row) |
| 243 |
if (allocated(atid)) deallocate(atid) |
| 244 |
if (allocated(t_Temp)) deallocate(t_Temp) |
| 245 |
if (allocated(t_Col)) deallocate(t_Col) |
| 246 |
if (allocated(t_Row)) deallocate(t_Row) |
| 247 |
if (allocated(f_Temp)) deallocate(f_Temp) |
| 248 |
if (allocated(f_Col)) deallocate(f_Col) |
| 249 |
if (allocated(f_Row)) deallocate(f_Row) |
| 250 |
if (allocated(pot_Temp)) deallocate(pot_Temp) |
| 251 |
if (allocated(pot_Col)) deallocate(pot_Col) |
| 252 |
if (allocated(pot_Row)) deallocate(pot_Row) |
| 253 |
if (allocated(A_Col)) deallocate(A_Col) |
| 254 |
if (allocated(A_Row)) deallocate(A_Row) |
| 255 |
if (allocated(u_l_Col)) deallocate(u_l_Col) |
| 256 |
if (allocated(u_l_Row)) deallocate(u_l_Row) |
| 257 |
if (allocated(q_group_Col)) deallocate(q_group_Col) |
| 258 |
if (allocated(q_group_Row)) deallocate(q_group_Row) |
| 259 |
if (allocated(q_Col)) deallocate(q_Col) |
| 260 |
if (allocated(q_Row)) deallocate(q_Row) |
| 261 |
#else |
| 262 |
if (allocated(atid)) deallocate(atid) |
| 263 |
#endif |
| 264 |
|
| 265 |
end subroutine FreeForceGlobals |
| 266 |
|
| 267 |
end module force_globals |
