| 1 |
chuckv |
290 |
!! Fortran interface to C entry plug. |
| 2 |
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| 3 |
mmeineke |
270 |
module simulation |
| 4 |
gezelter |
325 |
use definitions |
| 5 |
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use neighborLists |
| 6 |
gezelter |
328 |
use atype_module |
| 7 |
mmeineke |
270 |
#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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| 14 |
mmeineke |
285 |
#define __FORTRAN90 |
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gezelter |
309 |
#include "fSimulation.h" |
| 16 |
mmeineke |
270 |
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| 17 |
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type (simtype), public :: thisSim |
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gezelter |
325 |
logical, save :: simulation_setup_complete = .false. |
| 20 |
mmeineke |
270 |
|
| 21 |
gezelter |
325 |
integer :: natoms |
| 22 |
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real(kind=dp), save :: rcut2 = 0.0_DP |
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real(kind=dp), save :: rcut6 = 0.0_DP |
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real(kind=dp), save :: rlist2 = 0.0_DP |
| 25 |
mmeineke |
270 |
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| 26 |
gezelter |
325 |
#ifdef IS_MPI |
| 27 |
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real( kind = dp ), allocatable, dimension(:,:), public :: q_Row |
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real( kind = dp ), allocatable, dimension(:,:), public :: q_Col |
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real( kind = dp ), allocatable, dimension(:,:), public :: u_l_Row |
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real( kind = dp ), allocatable, dimension(:,:), public :: u_l_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 :: f_Row |
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real( kind = dp ), allocatable, dimension(:,:), public :: f_Col |
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real( kind = dp ), allocatable, dimension(:,:), public :: f_Temp |
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real( kind = dp ), allocatable, dimension(:,:), public :: t_Row |
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real( kind = dp ), allocatable, dimension(:,:), public :: t_Col |
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real( kind = dp ), allocatable, dimension(:,:), public :: t_Temp |
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gezelter |
329 |
real( kind = dp ), allocatable, dimension(:,:), public :: rf_Row |
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real( kind = dp ), allocatable, dimension(:,:), public :: rf_Col |
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gezelter |
325 |
integer, allocatable, dimension(:), public :: atid_Row |
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integer, allocatable, dimension(:), public :: atid_Col |
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#else |
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gezelter |
329 |
real( kind = dp ), allocatable, dimension(:,:), public :: rf |
| 50 |
gezelter |
325 |
integer, allocatable, dimension(:), public :: atid |
| 51 |
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#endif |
| 52 |
gezelter |
329 |
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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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gezelter |
325 |
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public :: SimulationSetup |
| 57 |
mmeineke |
270 |
public :: getBox |
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public :: getRcut |
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public :: getRlist |
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gezelter |
312 |
public :: getRrf |
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public :: getRt |
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gezelter |
329 |
public :: getDielect |
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mmeineke |
270 |
public :: getNlocal |
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gezelter |
325 |
public :: SimUsesPBC |
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public :: SimUsesLJ |
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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 |
| 73 |
mmeineke |
285 |
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| 74 |
mmeineke |
270 |
interface getBox |
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module procedure getBox_3d |
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module procedure getBox_dim |
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end interface |
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gezelter |
325 |
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mmeineke |
270 |
contains |
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gezelter |
325 |
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subroutine SimulationSetup(setThisSim, nComponents, c_idents, & |
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nExcludes_local, excludesLocal, nExcludes_global, excludesGlobal, & |
| 83 |
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status) |
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chuckv |
290 |
type (simtype) :: setThisSim |
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gezelter |
325 |
integer, intent(inout) :: nComponents |
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integer, dimension(nComponents),intent(inout) :: c_idents |
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integer :: nExcludes_local |
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integer, dimension(nExcludes_local),intent(inout) :: excludesLocal |
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integer :: nExcludes_global |
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integer, dimension(nExcludes_global),intent(inout) :: excludesGlobal |
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!! Result status, success = 0, status = -1 |
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integer, intent(out) :: status |
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integer :: i, me, thisStat, alloc_stat, myNode |
| 95 |
chuckv |
290 |
|
| 96 |
gezelter |
325 |
#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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integer :: nrow |
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integer :: ncol |
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#endif |
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simulation_setup_complete = .false. |
| 104 |
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status = 0 |
| 105 |
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gezelter |
312 |
! copy C struct into fortran type |
| 107 |
chuckv |
290 |
thisSim = setThisSim |
| 108 |
gezelter |
325 |
natoms = nComponents |
| 109 |
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rcut2 = thisSim%rcut * thisSim%rcut |
| 110 |
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rcut6 = rcut2 * rcut2 * rcut2 |
| 111 |
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rlist2 = thisSim%rlist * thisSim%rlist |
| 112 |
mmeineke |
270 |
|
| 113 |
gezelter |
325 |
#ifdef IS_MPI |
| 114 |
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! We can only set up forces if mpiSimulation has been setup. |
| 115 |
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if (.not. isMPISimSet()) then |
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write(default_error,*) "MPI is not set" |
| 117 |
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status = -1 |
| 118 |
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return |
| 119 |
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endif |
| 120 |
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nrow = getNrow(plan_row) |
| 121 |
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ncol = getNcol(plan_col) |
| 122 |
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mynode = getMyNode() |
| 123 |
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| 124 |
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allocate(c_idents_Row(nrow),stat=alloc_stat) |
| 125 |
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if (alloc_stat /= 0 ) then |
| 126 |
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status = -1 |
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return |
| 128 |
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endif |
| 129 |
mmeineke |
270 |
|
| 130 |
gezelter |
325 |
allocate(c_idents_Col(ncol),stat=alloc_stat) |
| 131 |
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if (alloc_stat /= 0 ) then |
| 132 |
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status = -1 |
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return |
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endif |
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| 136 |
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call gather(c_idents, c_idents_Row, plan_row) |
| 137 |
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call gather(c_idents, c_idents_Col, plan_col) |
| 138 |
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| 139 |
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allocate(atid_Row(nrow),stat=alloc_stat) |
| 140 |
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if (alloc_stat /= 0 ) then |
| 141 |
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status = -1 |
| 142 |
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return |
| 143 |
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endif |
| 144 |
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| 145 |
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allocate(atid_Col(ncol),stat=alloc_stat) |
| 146 |
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if (alloc_stat /= 0 ) then |
| 147 |
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status = -1 |
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return |
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endif |
| 150 |
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do i = 1, nrow |
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me = getFirstMatchingElement(atypes, "c_ident", c_idents_Row(i)) |
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atid_Row(i) = me |
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enddo |
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do i = 1, ncol |
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me = getFirstMatchingElement(atypes, "c_ident", c_idents_Col(i)) |
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atid_Col(i) = me |
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enddo |
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!! free temporary ident arrays |
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if (allocated(c_idents_Col)) then |
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deallocate(c_idents_Col) |
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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 |
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#else |
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do i = 1, nComponents |
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me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) |
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atid(i) = me |
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enddo |
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#endif |
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call setupGlobals(thisStat) |
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if (thisStat /= 0) then |
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status = -1 |
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return |
| 182 |
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endif |
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| 184 |
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!! Create neighbor lists |
| 185 |
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call expandNeighborList(nComponents, thisStat) |
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if (thisStat /= 0) then |
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status = -1 |
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return |
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endif |
| 190 |
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| 191 |
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if (status == 0) simulation_setup_complete = .true. |
| 192 |
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end subroutine SimulationSetup |
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mmeineke |
270 |
subroutine change_box_size(new_box_size) |
| 196 |
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real(kind=dp), dimension(3) :: new_box_size |
| 197 |
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thisSim%box = new_box_size |
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end subroutine change_box_size |
| 199 |
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| 200 |
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function getBox_3d() result(thisBox) |
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real( kind = dp ), dimension(3) :: thisBox |
| 202 |
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thisBox = thisSim%box |
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end function getBox_3d |
| 204 |
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| 205 |
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function getBox_dim(dim) result(thisBox) |
| 206 |
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integer, intent(in) :: dim |
| 207 |
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real( kind = dp ) :: thisBox |
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gezelter |
312 |
|
| 209 |
mmeineke |
270 |
thisBox = thisSim%box(dim) |
| 210 |
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end function getBox_dim |
| 211 |
gezelter |
312 |
|
| 212 |
gezelter |
325 |
subroutine getRcut(thisrcut,rc2,rc6,status) |
| 213 |
mmeineke |
270 |
real( kind = dp ), intent(out) :: thisrcut |
| 214 |
gezelter |
325 |
real( kind = dp ), intent(out), optional :: rc2 |
| 215 |
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real( kind = dp ), intent(out), optional :: rc6 |
| 216 |
mmeineke |
270 |
integer, optional :: status |
| 217 |
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| 218 |
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if (present(status)) status = 0 |
| 219 |
gezelter |
325 |
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| 220 |
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if (.not.simulation_setup_complete ) then |
| 221 |
mmeineke |
270 |
if (present(status)) status = -1 |
| 222 |
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return |
| 223 |
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end if |
| 224 |
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| 225 |
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thisrcut = thisSim%rcut |
| 226 |
gezelter |
325 |
if(present(rc2)) rc2 = rcut2 |
| 227 |
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if(present(rc6)) rc6 = rcut6 |
| 228 |
mmeineke |
270 |
end subroutine getRcut |
| 229 |
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| 230 |
gezelter |
325 |
subroutine getRlist(thisrlist,rl2,status) |
| 231 |
mmeineke |
270 |
real( kind = dp ), intent(out) :: thisrlist |
| 232 |
gezelter |
325 |
real( kind = dp ), intent(out), optional :: rl2 |
| 233 |
mmeineke |
270 |
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| 234 |
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integer, optional :: status |
| 235 |
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| 236 |
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if (present(status)) status = 0 |
| 237 |
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| 238 |
gezelter |
325 |
if (.not.simulation_setup_complete ) then |
| 239 |
mmeineke |
270 |
if (present(status)) status = -1 |
| 240 |
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return |
| 241 |
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end if |
| 242 |
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| 243 |
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thisrlist = thisSim%rlist |
| 244 |
gezelter |
325 |
if(present(rl2)) rl2 = rlist2 |
| 245 |
gezelter |
312 |
end subroutine getRlist |
| 246 |
mmeineke |
270 |
|
| 247 |
gezelter |
312 |
function getRrf() result(rrf) |
| 248 |
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real( kind = dp ) :: rrf |
| 249 |
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rrf = thisSim%rrf |
| 250 |
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end function getRrf |
| 251 |
mmeineke |
270 |
|
| 252 |
gezelter |
312 |
function getRt() result(rt) |
| 253 |
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real( kind = dp ) :: rt |
| 254 |
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rt = thisSim%rt |
| 255 |
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end function getRt |
| 256 |
gezelter |
329 |
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| 257 |
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function getDielect() result(dielect) |
| 258 |
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real( kind = dp ) :: dielect |
| 259 |
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dielect = thisSim%dielect |
| 260 |
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end function getDielect |
| 261 |
gezelter |
312 |
|
| 262 |
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pure function getNlocal() result(nlocal) |
| 263 |
mmeineke |
270 |
integer :: nlocal |
| 264 |
gezelter |
325 |
nlocal = natoms |
| 265 |
mmeineke |
270 |
end function getNlocal |
| 266 |
gezelter |
325 |
|
| 267 |
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function SimUsesPBC() result(doesit) |
| 268 |
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logical :: doesit |
| 269 |
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doesit = thisSim%SIM_uses_PBC |
| 270 |
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end function SimUsesPBC |
| 271 |
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| 272 |
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function SimUsesLJ() result(doesit) |
| 273 |
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logical :: doesit |
| 274 |
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doesit = thisSim%SIM_uses_LJ |
| 275 |
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end function SimUsesLJ |
| 276 |
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| 277 |
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function SimUsesSticky() result(doesit) |
| 278 |
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logical :: doesit |
| 279 |
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doesit = thisSim%SIM_uses_sticky |
| 280 |
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end function SimUsesSticky |
| 281 |
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| 282 |
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function SimUsesDipoles() result(doesit) |
| 283 |
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logical :: doesit |
| 284 |
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doesit = thisSim%SIM_uses_dipoles |
| 285 |
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end function SimUsesDipoles |
| 286 |
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| 287 |
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function SimUsesRF() result(doesit) |
| 288 |
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logical :: doesit |
| 289 |
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doesit = thisSim%SIM_uses_RF |
| 290 |
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end function SimUsesRF |
| 291 |
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| 292 |
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function SimUsesGB() result(doesit) |
| 293 |
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logical :: doesit |
| 294 |
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doesit = thisSim%SIM_uses_GB |
| 295 |
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end function SimUsesGB |
| 296 |
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| 297 |
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function SimUsesEAM() result(doesit) |
| 298 |
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logical :: doesit |
| 299 |
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doesit = thisSim%SIM_uses_EAM |
| 300 |
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end function SimUsesEAM |
| 301 |
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| 302 |
gezelter |
329 |
function SimUsesDirectionalAtoms() result(doesit) |
| 303 |
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logical :: doesit |
| 304 |
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doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_sticky .or. & |
| 305 |
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thisSim%SIM_uses_GB .or. thisSim%SIM_uses_RF |
| 306 |
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end function SimRequiresPrepairCalc |
| 307 |
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| 308 |
gezelter |
325 |
function SimRequiresPrepairCalc() result(doesit) |
| 309 |
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logical :: doesit |
| 310 |
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doesit = thisSim%SIM_uses_EAM |
| 311 |
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end function SimRequiresPrepairCalc |
| 312 |
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| 313 |
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function SimRequiresPostpairCalc() result(doesit) |
| 314 |
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logical :: doesit |
| 315 |
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doesit = thisSim%SIM_uses_RF |
| 316 |
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end function SimRequiresPostpairCalc |
| 317 |
gezelter |
312 |
|
| 318 |
gezelter |
325 |
subroutine setupGlobals(thisStat) |
| 319 |
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integer, intent(out) :: thisStat |
| 320 |
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integer :: nrow |
| 321 |
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integer :: ncol |
| 322 |
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integer :: nlocal |
| 323 |
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integer :: ndim = 3 |
| 324 |
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integer :: alloc_stat |
| 325 |
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| 326 |
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thisStat = 0 |
| 327 |
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| 328 |
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#ifdef IS_MPI |
| 329 |
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nrow = getNrow(plan_row) |
| 330 |
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ncol = getNcol(plan_col) |
| 331 |
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#endif |
| 332 |
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nlocal = getNlocal() |
| 333 |
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| 334 |
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call freeGlobals() |
| 335 |
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| 336 |
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#ifdef IS_MPI |
| 337 |
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| 338 |
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allocate(q_Row(ndim,nrow),stat=alloc_stat) |
| 339 |
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if (alloc_stat /= 0 ) then |
| 340 |
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thisStat = 0 |
| 341 |
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return |
| 342 |
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endif |
| 343 |
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| 344 |
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allocate(q_Col(ndim,ncol),stat=alloc_stat) |
| 345 |
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if (alloc_stat /= 0 ) then |
| 346 |
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thisStat = 0 |
| 347 |
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return |
| 348 |
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endif |
| 349 |
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| 350 |
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allocate(u_l_Row(ndim,nrow),stat=alloc_stat) |
| 351 |
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if (alloc_stat /= 0 ) then |
| 352 |
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thisStat = 0 |
| 353 |
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return |
| 354 |
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endif |
| 355 |
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| 356 |
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allocate(u_l_Col(ndim,ncol),stat=alloc_stat) |
| 357 |
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if (alloc_stat /= 0 ) then |
| 358 |
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thisStat = 0 |
| 359 |
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return |
| 360 |
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endif |
| 361 |
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| 362 |
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allocate(A_row(9,nrow),stat=alloc_stat) |
| 363 |
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if (alloc_stat /= 0 ) then |
| 364 |
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thisStat = 0 |
| 365 |
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return |
| 366 |
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endif |
| 367 |
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| 368 |
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allocate(A_Col(9,ncol),stat=alloc_stat) |
| 369 |
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if (alloc_stat /= 0 ) then |
| 370 |
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thisStat = 0 |
| 371 |
|
|
return |
| 372 |
|
|
endif |
| 373 |
|
|
|
| 374 |
|
|
allocate(pot_row(nrow),stat=alloc_stat) |
| 375 |
|
|
if (alloc_stat /= 0 ) then |
| 376 |
|
|
thisStat = 0 |
| 377 |
|
|
return |
| 378 |
|
|
endif |
| 379 |
|
|
|
| 380 |
|
|
allocate(pot_Col(ncol),stat=alloc_stat) |
| 381 |
|
|
if (alloc_stat /= 0 ) then |
| 382 |
|
|
thisStat = 0 |
| 383 |
|
|
return |
| 384 |
|
|
endif |
| 385 |
|
|
|
| 386 |
|
|
allocate(pot_Temp(nlocal),stat=alloc_stat) |
| 387 |
|
|
if (alloc_stat /= 0 ) then |
| 388 |
|
|
thisStat = 0 |
| 389 |
|
|
return |
| 390 |
|
|
endif |
| 391 |
|
|
|
| 392 |
|
|
allocate(f_Row(ndim,nrow),stat=alloc_stat) |
| 393 |
|
|
if (alloc_stat /= 0 ) then |
| 394 |
|
|
thisStat = 0 |
| 395 |
|
|
return |
| 396 |
|
|
endif |
| 397 |
|
|
|
| 398 |
|
|
allocate(f_Col(ndim,ncol),stat=alloc_stat) |
| 399 |
|
|
if (alloc_stat /= 0 ) then |
| 400 |
|
|
thisStat = 0 |
| 401 |
|
|
return |
| 402 |
|
|
endif |
| 403 |
|
|
|
| 404 |
|
|
allocate(f_Temp(ndim,nlocal),stat=alloc_stat) |
| 405 |
|
|
if (alloc_stat /= 0 ) then |
| 406 |
|
|
thisStat = 0 |
| 407 |
|
|
return |
| 408 |
|
|
endif |
| 409 |
|
|
|
| 410 |
|
|
allocate(t_Row(ndim,nrow),stat=alloc_stat) |
| 411 |
|
|
if (alloc_stat /= 0 ) then |
| 412 |
|
|
thisStat = 0 |
| 413 |
|
|
return |
| 414 |
|
|
endif |
| 415 |
|
|
|
| 416 |
|
|
allocate(t_Col(ndim,ncol),stat=alloc_stat) |
| 417 |
|
|
if (alloc_stat /= 0 ) then |
| 418 |
|
|
thisStat = 0 |
| 419 |
|
|
return |
| 420 |
|
|
endif |
| 421 |
|
|
|
| 422 |
|
|
allocate(t_temp(ndim,nlocal),stat=alloc_stat) |
| 423 |
|
|
if (alloc_stat /= 0 ) then |
| 424 |
|
|
thisStat = 0 |
| 425 |
|
|
return |
| 426 |
|
|
endif |
| 427 |
|
|
|
| 428 |
|
|
allocate(atid_Row(nrow),stat=alloc_stat) |
| 429 |
|
|
if (alloc_stat /= 0 ) then |
| 430 |
|
|
thisStat = 0 |
| 431 |
|
|
return |
| 432 |
|
|
endif |
| 433 |
|
|
|
| 434 |
|
|
allocate(atid_Col(ncol),stat=alloc_stat) |
| 435 |
|
|
if (alloc_stat /= 0 ) then |
| 436 |
|
|
thisStat = 0 |
| 437 |
|
|
return |
| 438 |
|
|
endif |
| 439 |
|
|
|
| 440 |
gezelter |
329 |
allocate(rf_Row(ndim,nrow),stat=alloc_stat) |
| 441 |
|
|
if (alloc_stat /= 0 ) then |
| 442 |
|
|
thisStat = 0 |
| 443 |
|
|
return |
| 444 |
|
|
endif |
| 445 |
|
|
|
| 446 |
|
|
allocate(rf_Col(ndim,ncol),stat=alloc_stat) |
| 447 |
|
|
if (alloc_stat /= 0 ) then |
| 448 |
|
|
thisStat = 0 |
| 449 |
|
|
return |
| 450 |
|
|
endif |
| 451 |
|
|
|
| 452 |
|
|
|
| 453 |
gezelter |
325 |
#else |
| 454 |
|
|
|
| 455 |
|
|
allocate(atid(nlocal),stat=alloc_stat) |
| 456 |
|
|
if (alloc_stat /= 0 ) then |
| 457 |
|
|
thisStat = 0 |
| 458 |
|
|
return |
| 459 |
|
|
end if |
| 460 |
|
|
|
| 461 |
gezelter |
329 |
allocate(rf(ndim,nlocal),stat=alloc_stat) |
| 462 |
|
|
if (alloc_stat /= 0 ) then |
| 463 |
|
|
thisStat = 0 |
| 464 |
|
|
return |
| 465 |
|
|
endif |
| 466 |
|
|
|
| 467 |
gezelter |
325 |
#endif |
| 468 |
|
|
|
| 469 |
|
|
end subroutine setupGlobals |
| 470 |
gezelter |
312 |
|
| 471 |
gezelter |
325 |
subroutine freeGlobals() |
| 472 |
|
|
|
| 473 |
|
|
!We free in the opposite order in which we allocate in. |
| 474 |
|
|
#ifdef IS_MPI |
| 475 |
|
|
|
| 476 |
gezelter |
329 |
if (allocated(rf_Col)) deallocate(rf_Col) |
| 477 |
|
|
if (allocated(rf_Row)) deallocate(rf_Row) |
| 478 |
gezelter |
325 |
if (allocated(atid_Col)) deallocate(atid_Col) |
| 479 |
|
|
if (allocated(atid_Row)) deallocate(atid_Row) |
| 480 |
|
|
if (allocated(t_Temp)) deallocate(t_Temp) |
| 481 |
|
|
if (allocated(t_Col)) deallocate(t_Col) |
| 482 |
|
|
if (allocated(t_Row)) deallocate(t_Row) |
| 483 |
|
|
if (allocated(f_Temp)) deallocate(f_Temp) |
| 484 |
|
|
if (allocated(f_Col)) deallocate(f_Col) |
| 485 |
|
|
if (allocated(f_Row)) deallocate(f_Row) |
| 486 |
|
|
if (allocated(pot_Temp)) deallocate(pot_Temp) |
| 487 |
|
|
if (allocated(pot_Col)) deallocate(pot_Col) |
| 488 |
|
|
if (allocated(pot_Row)) deallocate(pot_Row) |
| 489 |
|
|
if (allocated(A_Col)) deallocate(A_Col) |
| 490 |
|
|
if (allocated(A_Row)) deallocate(A_Row) |
| 491 |
|
|
if (allocated(u_l_Col)) deallocate(u_l_Col) |
| 492 |
|
|
if (allocated(u_l_Row)) deallocate(u_l_Row) |
| 493 |
|
|
if (allocated(q_Col)) deallocate(q_Col) |
| 494 |
|
|
if (allocated(q_Row)) deallocate(q_Row) |
| 495 |
|
|
|
| 496 |
|
|
#else |
| 497 |
|
|
|
| 498 |
gezelter |
329 |
if (allocated(rf)) deallocate(rf) |
| 499 |
gezelter |
325 |
if (allocated(atid)) deallocate(atid) |
| 500 |
|
|
|
| 501 |
|
|
#endif |
| 502 |
|
|
|
| 503 |
|
|
end subroutine freeGlobals |
| 504 |
gezelter |
309 |
|
| 505 |
mmeineke |
270 |
end module simulation |
