1 |
!! Fortran interface to C entry plug. |
2 |
|
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module simulation |
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use definitions |
5 |
use neighborLists |
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use atype_module |
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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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#define __FORTRAN90 |
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#include "fSimulation.h" |
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|
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type (simtype), public :: thisSim |
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|
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logical, save :: simulation_setup_complete = .false. |
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|
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integer :: natoms |
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integer, public, save :: nExcludes_Global = 0 |
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integer, public, save :: nExcludes_Local = 0 |
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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 |
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real(kind=dp), public, dimension(3), save :: box |
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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 :: SimulationSetup |
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public :: getBox |
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public :: getRcut |
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public :: getRlist |
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public :: getRrf |
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public :: getRt |
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public :: getDielect |
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public :: getNlocal |
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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 |
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|
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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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|
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contains |
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|
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subroutine SimulationSetup(setThisSim, nComponents, c_idents, & |
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nExcludes_local, excludesLocal, nExcludes_global, excludesGlobal, & |
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status) |
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|
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type (simtype) :: setThisSim |
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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 |
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|
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#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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|
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simulation_setup_complete = .false. |
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status = 0 |
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|
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! copy C struct into fortran type |
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thisSim = setThisSim |
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natoms = nComponents |
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rcut2 = thisSim%rcut * thisSim%rcut |
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rcut6 = rcut2 * rcut2 * rcut2 |
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rlist2 = thisSim%rlist * thisSim%rlist |
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box = thisSim%box |
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|
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#ifdef IS_MPI |
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! We can only set up forces if mpiSimulation has been setup. |
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if (.not. isMPISimSet()) then |
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write(default_error,*) "MPI is not set" |
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status = -1 |
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return |
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endif |
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nrow = getNrow(plan_row) |
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ncol = getNcol(plan_col) |
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mynode = getMyNode() |
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|
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allocate(c_idents_Row(nrow),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
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endif |
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|
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allocate(c_idents_Col(ncol),stat=alloc_stat) |
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if (alloc_stat /= 0 ) then |
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status = -1 |
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return |
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endif |
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|
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call gather(c_idents, c_idents_Row, plan_row) |
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call gather(c_idents, c_idents_Col, plan_col) |
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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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status = -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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status = -1 |
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return |
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endif |
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|
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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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|
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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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|
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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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|
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#else |
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do i = 1, nComponents |
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|
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me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) |
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atid(i) = me |
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|
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enddo |
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#endif |
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|
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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 |
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endif |
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|
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!! Create neighbor lists |
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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 |
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|
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if (status == 0) simulation_setup_complete = .true. |
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|
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end subroutine SimulationSetup |
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|
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subroutine change_box_size(new_box_size) |
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real(kind=dp), dimension(3) :: new_box_size |
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thisSim%box = new_box_size |
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box = thisSim%box |
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end subroutine change_box_size |
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|
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function getBox_3d() result(thisBox) |
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real( kind = dp ), dimension(3) :: thisBox |
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thisBox = thisSim%box |
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end function getBox_3d |
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|
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function getBox_dim(dim) result(thisBox) |
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integer, intent(in) :: dim |
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real( kind = dp ) :: thisBox |
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|
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thisBox = thisSim%box(dim) |
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end function getBox_dim |
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|
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subroutine getRcut(thisrcut,rc2,rc6,status) |
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real( kind = dp ), intent(out) :: thisrcut |
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real( kind = dp ), intent(out), optional :: rc2 |
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real( kind = dp ), intent(out), optional :: rc6 |
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integer, optional :: status |
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|
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if (present(status)) status = 0 |
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|
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if (.not.simulation_setup_complete ) then |
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if (present(status)) status = -1 |
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return |
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end if |
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|
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thisrcut = thisSim%rcut |
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if(present(rc2)) rc2 = rcut2 |
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if(present(rc6)) rc6 = rcut6 |
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end subroutine getRcut |
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|
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subroutine getRlist(thisrlist,rl2,status) |
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real( kind = dp ), intent(out) :: thisrlist |
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real( kind = dp ), intent(out), optional :: rl2 |
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|
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integer, optional :: status |
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|
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if (present(status)) status = 0 |
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|
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if (.not.simulation_setup_complete ) then |
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if (present(status)) status = -1 |
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return |
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end if |
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|
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thisrlist = thisSim%rlist |
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if(present(rl2)) rl2 = rlist2 |
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end subroutine getRlist |
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|
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function getRrf() result(rrf) |
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real( kind = dp ) :: rrf |
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rrf = thisSim%rrf |
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end function getRrf |
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|
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function getRt() result(rt) |
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real( kind = dp ) :: rt |
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rt = thisSim%rt |
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end function getRt |
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|
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function getDielect() result(dielect) |
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real( kind = dp ) :: dielect |
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dielect = thisSim%dielect |
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end function getDielect |
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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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function SimUsesPBC() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_PBC |
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end function SimUsesPBC |
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|
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function SimUsesLJ() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_LJ |
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end function SimUsesLJ |
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|
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function SimUsesSticky() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_sticky |
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end function SimUsesSticky |
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|
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function SimUsesDipoles() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_dipoles |
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end function SimUsesDipoles |
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|
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function SimUsesRF() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_RF |
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end function SimUsesRF |
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|
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function SimUsesGB() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_GB |
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end function SimUsesGB |
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|
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function SimUsesEAM() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_EAM |
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end function SimUsesEAM |
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|
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function SimUsesDirectionalAtoms() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_sticky .or. & |
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thisSim%SIM_uses_GB .or. thisSim%SIM_uses_RF |
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end function SimUsesDirectionalAtoms |
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|
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function SimRequiresPrepairCalc() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_EAM |
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end function SimRequiresPrepairCalc |
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|
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function SimRequiresPostpairCalc() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_RF |
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end function SimRequiresPostpairCalc |
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|
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subroutine setupGlobals(thisStat) |
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integer, intent(out) :: thisStat |
325 |
integer :: nrow |
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integer :: ncol |
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integer :: nlocal |
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integer :: ndim = 3 |
329 |
integer :: alloc_stat |
330 |
|
331 |
thisStat = 0 |
332 |
|
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#ifdef IS_MPI |
334 |
nrow = getNrow(plan_row) |
335 |
ncol = getNcol(plan_col) |
336 |
#endif |
337 |
nlocal = getNlocal() |
338 |
|
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call freeGlobals() |
340 |
|
341 |
#ifdef IS_MPI |
342 |
|
343 |
allocate(q_Row(ndim,nrow),stat=alloc_stat) |
344 |
if (alloc_stat /= 0 ) then |
345 |
thisStat = 0 |
346 |
return |
347 |
endif |
348 |
|
349 |
allocate(q_Col(ndim,ncol),stat=alloc_stat) |
350 |
if (alloc_stat /= 0 ) then |
351 |
thisStat = 0 |
352 |
return |
353 |
endif |
354 |
|
355 |
allocate(u_l_Row(ndim,nrow),stat=alloc_stat) |
356 |
if (alloc_stat /= 0 ) then |
357 |
thisStat = 0 |
358 |
return |
359 |
endif |
360 |
|
361 |
allocate(u_l_Col(ndim,ncol),stat=alloc_stat) |
362 |
if (alloc_stat /= 0 ) then |
363 |
thisStat = 0 |
364 |
return |
365 |
endif |
366 |
|
367 |
allocate(A_row(9,nrow),stat=alloc_stat) |
368 |
if (alloc_stat /= 0 ) then |
369 |
thisStat = 0 |
370 |
return |
371 |
endif |
372 |
|
373 |
allocate(A_Col(9,ncol),stat=alloc_stat) |
374 |
if (alloc_stat /= 0 ) then |
375 |
thisStat = 0 |
376 |
return |
377 |
endif |
378 |
|
379 |
allocate(pot_row(nrow),stat=alloc_stat) |
380 |
if (alloc_stat /= 0 ) then |
381 |
thisStat = 0 |
382 |
return |
383 |
endif |
384 |
|
385 |
allocate(pot_Col(ncol),stat=alloc_stat) |
386 |
if (alloc_stat /= 0 ) then |
387 |
thisStat = 0 |
388 |
return |
389 |
endif |
390 |
|
391 |
allocate(pot_Temp(nlocal),stat=alloc_stat) |
392 |
if (alloc_stat /= 0 ) then |
393 |
thisStat = 0 |
394 |
return |
395 |
endif |
396 |
|
397 |
allocate(f_Row(ndim,nrow),stat=alloc_stat) |
398 |
if (alloc_stat /= 0 ) then |
399 |
thisStat = 0 |
400 |
return |
401 |
endif |
402 |
|
403 |
allocate(f_Col(ndim,ncol),stat=alloc_stat) |
404 |
if (alloc_stat /= 0 ) then |
405 |
thisStat = 0 |
406 |
return |
407 |
endif |
408 |
|
409 |
allocate(f_Temp(ndim,nlocal),stat=alloc_stat) |
410 |
if (alloc_stat /= 0 ) then |
411 |
thisStat = 0 |
412 |
return |
413 |
endif |
414 |
|
415 |
allocate(t_Row(ndim,nrow),stat=alloc_stat) |
416 |
if (alloc_stat /= 0 ) then |
417 |
thisStat = 0 |
418 |
return |
419 |
endif |
420 |
|
421 |
allocate(t_Col(ndim,ncol),stat=alloc_stat) |
422 |
if (alloc_stat /= 0 ) then |
423 |
thisStat = 0 |
424 |
return |
425 |
endif |
426 |
|
427 |
allocate(t_temp(ndim,nlocal),stat=alloc_stat) |
428 |
if (alloc_stat /= 0 ) then |
429 |
thisStat = 0 |
430 |
return |
431 |
endif |
432 |
|
433 |
allocate(atid_Row(nrow),stat=alloc_stat) |
434 |
if (alloc_stat /= 0 ) then |
435 |
thisStat = 0 |
436 |
return |
437 |
endif |
438 |
|
439 |
allocate(atid_Col(ncol),stat=alloc_stat) |
440 |
if (alloc_stat /= 0 ) then |
441 |
thisStat = 0 |
442 |
return |
443 |
endif |
444 |
|
445 |
allocate(rf_Row(ndim,nrow),stat=alloc_stat) |
446 |
if (alloc_stat /= 0 ) then |
447 |
thisStat = 0 |
448 |
return |
449 |
endif |
450 |
|
451 |
allocate(rf_Col(ndim,ncol),stat=alloc_stat) |
452 |
if (alloc_stat /= 0 ) then |
453 |
thisStat = 0 |
454 |
return |
455 |
endif |
456 |
|
457 |
allocate(rf_Temp(ndim,nlocal),stat=alloc_stat) |
458 |
if (alloc_stat /= 0 ) then |
459 |
thisStat = 0 |
460 |
return |
461 |
endif |
462 |
|
463 |
|
464 |
#else |
465 |
|
466 |
allocate(atid(nlocal),stat=alloc_stat) |
467 |
if (alloc_stat /= 0 ) then |
468 |
thisStat = 0 |
469 |
return |
470 |
end if |
471 |
|
472 |
#endif |
473 |
|
474 |
allocate(rf(ndim,nlocal),stat=alloc_stat) |
475 |
if (alloc_stat /= 0 ) then |
476 |
thisStat = 0 |
477 |
return |
478 |
endif |
479 |
|
480 |
end subroutine setupGlobals |
481 |
|
482 |
subroutine freeGlobals() |
483 |
|
484 |
!We free in the opposite order in which we allocate in. |
485 |
|
486 |
if (allocated(rf)) deallocate(rf) |
487 |
#ifdef IS_MPI |
488 |
if (allocated(rf_Temp)) deallocate(rf_Temp) |
489 |
if (allocated(rf_Col)) deallocate(rf_Col) |
490 |
if (allocated(rf_Row)) deallocate(rf_Row) |
491 |
if (allocated(atid_Col)) deallocate(atid_Col) |
492 |
if (allocated(atid_Row)) deallocate(atid_Row) |
493 |
if (allocated(t_Temp)) deallocate(t_Temp) |
494 |
if (allocated(t_Col)) deallocate(t_Col) |
495 |
if (allocated(t_Row)) deallocate(t_Row) |
496 |
if (allocated(f_Temp)) deallocate(f_Temp) |
497 |
if (allocated(f_Col)) deallocate(f_Col) |
498 |
if (allocated(f_Row)) deallocate(f_Row) |
499 |
if (allocated(pot_Temp)) deallocate(pot_Temp) |
500 |
if (allocated(pot_Col)) deallocate(pot_Col) |
501 |
if (allocated(pot_Row)) deallocate(pot_Row) |
502 |
if (allocated(A_Col)) deallocate(A_Col) |
503 |
if (allocated(A_Row)) deallocate(A_Row) |
504 |
if (allocated(u_l_Col)) deallocate(u_l_Col) |
505 |
if (allocated(u_l_Row)) deallocate(u_l_Row) |
506 |
if (allocated(q_Col)) deallocate(q_Col) |
507 |
if (allocated(q_Row)) deallocate(q_Row) |
508 |
#else |
509 |
if (allocated(atid)) deallocate(atid) |
510 |
#endif |
511 |
|
512 |
end subroutine freeGlobals |
513 |
|
514 |
end module simulation |