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chuckv |
4 |
module simulation |
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use definitions, ONLY : DP,ndim |
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implicit none |
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!! simulation parameters |
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!! standard simulation |
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integer :: nmol |
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integer :: natoms |
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integer :: nlocal |
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integer :: nmol_local |
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integer, allocatable, dimension(:) :: na |
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integer, allocatable, dimension(:,:) :: atom_index |
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integer, allocatable, dimension(:) :: ident |
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integer, allocatable, dimension(:) :: present_atypes |
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integer :: n_atypes_present |
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chuckv |
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real( kind = DP ) :: nzeta=0.0_DP |
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chuckv |
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real( kind = DP ) :: temp |
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real( kind = DP ) :: total_mass |
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real( kind = DP ) :: mass_local |
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real( kind = DP ), allocatable, dimension(:,:) :: q |
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real( kind = DP ), allocatable, dimension(:,:) :: v |
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real( kind = DP ), allocatable, dimension(:,:) :: f |
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real( kind = DP ), allocatable, dimension(:) :: e |
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real( kind = DP ), allocatable, dimension(:) :: rho |
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real( kind = DP ), allocatable, dimension(:) :: frho |
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real( kind = DP ), allocatable, dimension(:) :: mass |
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real( kind = DP ), allocatable, dimension(:,:) :: q0 |
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real( kind = DP ) :: rlstsq, rcutsq |
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integer, allocatable, dimension(:) :: point |
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integer, allocatable, dimension(:) :: list |
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character(len=10), allocatable, dimension(:) :: model |
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real( kind = DP ), dimension(3) :: box |
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logical :: use_pbc |
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real( kind = DP ) :: force_time,comm_time |
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#ifdef MPI |
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!! for mpi simulation |
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real( kind = DP ), allocatable, dimension(:) :: e_row |
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real( kind = DP ), allocatable, dimension(:) :: e_col |
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real( kind = DP ), allocatable, dimension(:) :: e_tmp |
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integer, allocatable, dimension(:) :: ident_row |
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integer, allocatable, dimension(:) :: ident_col |
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integer, allocatable, dimension(:) :: tag_local |
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integer, allocatable, dimension(:) :: tag_row |
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integer, allocatable, dimension(:) :: tag_col |
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real( kind = DP ), allocatable, dimension(:,:) :: q_tmp |
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real( kind = DP ), allocatable, dimension(:,:) :: q_row |
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real( kind = DP ), allocatable, dimension(:,:) :: q_col |
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real( kind = DP ), allocatable, dimension(:,:) :: q_old |
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real( kind = DP ), allocatable, dimension(:,:) :: f_tmp |
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real( kind = DP ), allocatable, dimension(:,:) :: f_row |
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real( kind = DP ), allocatable, dimension(:,:) :: f_col |
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real( kind = DP ), allocatable, dimension(:,:) :: v_tmp |
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real( kind = DP ), allocatable, dimension(:) :: rho_row |
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real( kind = DP ), allocatable, dimension(:) :: rho_col |
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real( kind = DP ), allocatable, dimension(:) :: rho_tmp |
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real( kind = DP ), allocatable, dimension(:) :: frho_tmp |
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#endif |
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public :: nmol,natoms,na,atom_index,ident,temp,q,v,f |
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public :: mass,q0,rlstsq,rcutsq,point,list,model,box,use_pbc |
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public :: allocate_nmol_arrays, allocate_simulation, deallocate_simulation |
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#ifdef MPI |
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public :: q_tmp,q_row,q_col,q_old,f_tmp,f_row,f_col |
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public :: allocate_mpi_arrays |
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#endif |
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contains |
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subroutine allocate_nmol_arrays(n_size,allocate_error) |
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integer, intent(in) :: n_size |
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integer :: ierror |
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integer, intent(out), optional :: allocate_error |
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allocate(na(n_size),STAT=ierror) |
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if (ierror /= 0 ) then |
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allocate_error = -1 |
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end if |
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allocate(atom_index(n_size,3),STAT=ierror) |
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if (ierror /= 0 ) then |
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allocate_error = -1 |
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end if |
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allocate(model(n_size),STAT=ierror) |
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if (ierror /= 0 ) then |
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allocate_error = -1 |
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end if |
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end subroutine allocate_nmol_arrays |
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subroutine allocate_simulation(n_size,n_col, allocate_error) |
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integer, intent(in) :: n_size |
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integer, optional, intent(in) :: n_col |
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integer :: ierror |
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integer, intent(out), optional :: allocate_error |
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integer :: list_size |
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#ifndef MPI |
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list_size = n_size * 80 |
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allocate(point(n_size),STAT=ierror) |
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if (ierror /= 0 ) then |
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allocate_error = -1 |
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end if |
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allocate(list(list_size),STAT=ierror) |
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if (ierror /= 0 ) then |
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allocate_error = -1 |
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end if |
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#endif |
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allocate(e(n_size),STAT=ierror) |
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if (ierror /= 0 ) then |
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allocate_error = -1 |
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end if |
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allocate(ident(n_size),STAT=ierror) |
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if (ierror /= 0 ) then |
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allocate_error = -1 |
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end if |
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allocate(q(3,n_size),STAT=ierror) |
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if (ierror /= 0 ) then |
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allocate_error = -1 |
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end if |
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allocate(v(3,n_size),STAT=ierror) |
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if (ierror /= 0 ) then |
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allocate_error = -1 |
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end if |
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allocate(f(3,n_size),STAT=ierror) |
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if (ierror /= 0 ) then |
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allocate_error = -1 |
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end if |
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allocate(mass(n_size),STAT=ierror) |
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if (ierror /= 0 ) then |
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allocate_error = -1 |
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end if |
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allocate(q0(3,n_size),STAT=ierror) |
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if (ierror /= 0 ) then |
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allocate_error = -1 |
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end if |
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allocate(rho(n_size),STAT=ierror) |
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if (ierror /= 0 ) then |
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allocate_error = -1 |
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end if |
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allocate(frho(n_size),STAT=ierror) |
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if (ierror /= 0 ) then |
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allocate_error = -1 |
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end if |
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end subroutine allocate_simulation |
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#ifdef MPI |
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subroutine allocate_mpi_arrays(n_size,allocate_error) |
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integer, intent(in) :: n_size |
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integer :: ierror |
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integer, intent(out), optional :: allocate_error |
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allocate(e_tmp(n_size),STAT=ierror) |
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if (ierror /= 0 ) then |
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allocate_error = -1 |
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end if |
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allocate(q_tmp(3,n_size),STAT=ierror) |
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if (ierror /= 0 ) then |
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allocate_error = -1 |
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end if |
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allocate(q_old(3,n_size),STAT=ierror) |
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if (ierror /= 0 ) then |
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allocate_error = -1 |
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end if |
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allocate(f_tmp(3,n_size),STAT=ierror) |
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if (ierror /= 0 ) then |
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allocate_error = -1 |
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end if |
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allocate(v_tmp(3,n_size),STAT=ierror) |
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if (ierror /= 0 ) then |
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allocate_error = -1 |
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end if |
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allocate(rho_tmp(n_size),STAT=ierror) |
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if (ierror /= 0 ) then |
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allocate_error = -1 |
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end if |
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allocate(frho_tmp(n_size),STAT=ierror) |
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if (ierror /= 0 ) then |
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allocate_error = -1 |
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end if |
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allocate(tag_local(n_size),STAT=ierror) |
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if (ierror /= 0 ) then |
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allocate_error = -1 |
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end if |
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end subroutine allocate_mpi_arrays |
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subroutine allocate_mpi_row_arrays(n_size,allocate_error) |
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integer, intent(in) :: n_size |
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integer :: ierror |
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integer, intent(out), optional :: allocate_error |
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allocate(point(n_size+1),STAT=ierror) |
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if (ierror /= 0 ) then |
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allocate_error = -1 |
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end if |
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allocate(list(80*n_size),STAT=ierror) |
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if (ierror /= 0 ) then |
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allocate_error = -1 |
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end if |
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allocate(q_row(3,n_size),STAT=ierror) |
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if (ierror /= 0 ) then |
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allocate_error = -1 |
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end if |
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allocate(e_row(n_size),STAT=ierror) |
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if (ierror /= 0 ) then |
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allocate_error = -1 |
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end if |
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allocate(f_row(3,n_size),STAT=ierror) |
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if (ierror /= 0 ) then |
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allocate_error = -1 |
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end if |
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allocate(rho_row(n_size),STAT=ierror) |
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if (ierror /= 0 ) then |
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allocate_error = -1 |
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end if |
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allocate(ident_row(n_size),STAT=ierror) |
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if (ierror /= 0 ) then |
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allocate_error = -1 |
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end if |
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allocate(tag_row(n_size),STAT=ierror) |
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if (ierror /= 0 ) then |
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allocate_error = -1 |
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end if |
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end subroutine allocate_mpi_row_arrays |
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subroutine allocate_mpi_col_arrays(n_size,allocate_error) |
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integer, intent(in) :: n_size |
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integer :: ierror |
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integer, intent(out), optional :: allocate_error |
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allocate(q_col(3,n_size),STAT=ierror) |
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if (ierror /= 0 ) then |
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allocate_error = -1 |
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end if |
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allocate(rho_col(n_size),STAT=ierror) |
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if (ierror /= 0 ) then |
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allocate_error = -1 |
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end if |
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allocate(e_col(n_size),STAT=ierror) |
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if (ierror /= 0 ) then |
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allocate_error = -1 |
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end if |
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allocate(ident_col(n_size),STAT=ierror) |
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if (ierror /= 0 ) then |
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allocate_error = -1 |
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end if |
| 282 |
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allocate(tag_col(n_size),STAT=ierror) |
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if (ierror /= 0 ) then |
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allocate_error = -1 |
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end if |
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allocate(f_col(3,n_size),STAT=ierror) |
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if (ierror /= 0 ) then |
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allocate_error = -1 |
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end if |
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end subroutine allocate_mpi_col_arrays |
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subroutine deallocate_mpi_arrays() |
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deallocate(q_tmp) |
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deallocate(q_row) |
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deallocate(q_col) |
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deallocate(q_old) |
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deallocate(f_tmp) |
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deallocate(f_row) |
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deallocate(f_col) |
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deallocate(ident_col) |
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deallocate(e_col) |
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deallocate(ident_row) |
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deallocate(e_row) |
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deallocate(e_tmp) |
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deallocate(e) |
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end subroutine deallocate_mpi_arrays |
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#endif |
| 312 |
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subroutine deallocate_simulation() |
| 313 |
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| 314 |
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deallocate(point) |
| 315 |
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deallocate(list) |
| 316 |
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deallocate(na) |
| 317 |
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deallocate(atom_index) |
| 318 |
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deallocate(ident) |
| 319 |
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deallocate(v) |
| 320 |
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deallocate(f) |
| 321 |
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deallocate(mass) |
| 322 |
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deallocate(q0) |
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deallocate(model) |
| 324 |
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deallocate(q) |
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end subroutine deallocate_simulation |
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end module simulation |
