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!! Fortran interface to C entry plug. |
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|
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module force_globals |
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use definitions |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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|
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implicit none |
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PRIVATE |
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|
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logical, save :: force_globals_initialized = .false. |
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integer, save :: natoms |
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|
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#ifdef IS_MPI |
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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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|
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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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real( kind = dp ), allocatable, dimension(:,:), public :: rf_Row |
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real( kind = dp ), allocatable, dimension(:,:), public :: rf_Col |
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real( kind = dp ), allocatable, dimension(:,:), public :: rf_Temp |
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|
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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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integer, allocatable, dimension(:), public :: atid |
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#endif |
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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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|
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public :: InitializeForceGlobals |
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public :: getNlocal |
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|
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contains |
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|
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subroutine InitializeForceGlobals(nlocal, thisStat) |
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integer, intent(out) :: thisStat |
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integer :: nrow, ncol |
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integer :: nlocal |
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integer :: ndim = 3 |
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integer :: alloc_stat |
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|
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thisStat = 0 |
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natoms = nlocal |
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|
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#ifdef IS_MPI |
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nrow = getNrow(plan_row) |
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ncol = getNcol(plan_col) |
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#endif |
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|
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call FreeForceGlobals() |
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|
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#ifdef IS_MPI |
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|
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allocate(q_Row(ndim,nrow),stat=alloc_stat) |
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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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|
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allocate(q_Col(ndim,ncol),stat=alloc_stat) |
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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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|
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allocate(u_l_Row(ndim,nrow),stat=alloc_stat) |
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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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|
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allocate(u_l_Col(ndim,ncol),stat=alloc_stat) |
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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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|
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allocate(A_row(9,nrow),stat=alloc_stat) |
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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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|
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allocate(A_Col(9,ncol),stat=alloc_stat) |
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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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|
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allocate(pot_row(nrow),stat=alloc_stat) |
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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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|
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allocate(pot_Col(ncol),stat=alloc_stat) |
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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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|
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allocate(pot_Temp(nlocal),stat=alloc_stat) |
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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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|
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allocate(f_Row(ndim,nrow),stat=alloc_stat) |
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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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|
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allocate(f_Col(ndim,ncol),stat=alloc_stat) |
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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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|
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allocate(f_Temp(ndim,nlocal),stat=alloc_stat) |
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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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|
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allocate(t_Row(ndim,nrow),stat=alloc_stat) |
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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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|
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allocate(t_Col(ndim,ncol),stat=alloc_stat) |
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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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|
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allocate(t_temp(ndim,nlocal),stat=alloc_stat) |
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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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|
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allocate(atid_Row(nrow),stat=alloc_stat) |
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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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|
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allocate(atid_Col(ncol),stat=alloc_stat) |
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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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|
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allocate(rf_Row(ndim,nrow),stat=alloc_stat) |
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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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|
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allocate(rf_Col(ndim,ncol),stat=alloc_stat) |
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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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|
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allocate(rf_Temp(ndim,nlocal),stat=alloc_stat) |
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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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|
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#else |
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|
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allocate(atid(nlocal),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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thisStat = -1 |
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return |
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end if |
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|
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#endif |
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|
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allocate(rf(ndim,nlocal),stat=alloc_stat) |
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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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|
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force_globals_initialized = .true. |
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|
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end subroutine InitializeForceGlobals |
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|
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subroutine FreeForceGlobals() |
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|
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!We free in the opposite order in which we allocate in. |
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|
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if (allocated(rf)) deallocate(rf) |
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#ifdef IS_MPI |
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if (allocated(rf_Temp)) deallocate(rf_Temp) |
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if (allocated(rf_Col)) deallocate(rf_Col) |
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if (allocated(rf_Row)) deallocate(rf_Row) |
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if (allocated(atid_Col)) deallocate(atid_Col) |
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if (allocated(atid_Row)) deallocate(atid_Row) |
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if (allocated(t_Temp)) deallocate(t_Temp) |
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if (allocated(t_Col)) deallocate(t_Col) |
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if (allocated(t_Row)) deallocate(t_Row) |
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if (allocated(f_Temp)) deallocate(f_Temp) |
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if (allocated(f_Col)) deallocate(f_Col) |
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if (allocated(f_Row)) deallocate(f_Row) |
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if (allocated(pot_Temp)) deallocate(pot_Temp) |
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if (allocated(pot_Col)) deallocate(pot_Col) |
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if (allocated(pot_Row)) deallocate(pot_Row) |
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if (allocated(A_Col)) deallocate(A_Col) |
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if (allocated(A_Row)) deallocate(A_Row) |
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if (allocated(u_l_Col)) deallocate(u_l_Col) |
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if (allocated(u_l_Row)) deallocate(u_l_Row) |
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if (allocated(q_Col)) deallocate(q_Col) |
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if (allocated(q_Row)) deallocate(q_Row) |
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#else |
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if (allocated(atid)) deallocate(atid) |
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#endif |
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|
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end subroutine FreeForceGlobals |
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|
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pure function getNlocal() result(nlocal) |
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integer :: nlocal |
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nlocal = natoms |
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end function getNlocal |
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|
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end module force_globals |
