1 |
!! Fortran interface to C entry plug. |
2 |
|
3 |
module simulation |
4 |
use definitions |
5 |
use neighborLists |
6 |
use atype_module |
7 |
#ifdef IS_MPI |
8 |
use mpiSimulation |
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#endif |
10 |
|
11 |
implicit none |
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PRIVATE |
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|
14 |
#define __FORTRAN90 |
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#include "fSimulation.h" |
16 |
|
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type (simtype), public :: thisSim |
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|
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logical, save :: simulation_setup_complete = .false. |
20 |
|
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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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|
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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 |
31 |
real( kind = dp ), allocatable, dimension(:,:), public :: q_Row |
32 |
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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integer, allocatable, dimension(:,:), public :: excludesLocal |
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integer, allocatable, dimension(:), public :: excludesGlobal |
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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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public :: SimUsesDirectionalAtoms |
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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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CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
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status) |
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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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|
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integer :: CnLocalExcludes |
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integer, dimension(2,CnLocalExcludes), intent(in) :: CexcludesLocal |
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integer :: CnGlobalExcludes |
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integer, dimension(CnGlobalExcludes), intent(in) :: CexcludesGlobal |
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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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#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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nExcludes_Global = CnGlobalExcludes |
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nExcludes_Local = CnLocalExcludes |
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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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#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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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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!! 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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do i = 1, nExcludes_Local |
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excludesLocal(1,i) = CexcludesLocal(1,i) |
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excludesLocal(2,i) = CexcludesLocal(2,i) |
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enddo |
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|
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do i = 1, nExcludes_Global |
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excludesGlobal(i) = CexcludesGlobal(i) |
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enddo |
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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 |
277 |
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 |
292 |
end function SimUsesDipoles |
293 |
|
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function SimUsesRF() result(doesit) |
295 |
logical :: doesit |
296 |
doesit = thisSim%SIM_uses_RF |
297 |
end function SimUsesRF |
298 |
|
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function SimUsesGB() result(doesit) |
300 |
logical :: doesit |
301 |
doesit = thisSim%SIM_uses_GB |
302 |
end function SimUsesGB |
303 |
|
304 |
function SimUsesEAM() result(doesit) |
305 |
logical :: doesit |
306 |
doesit = thisSim%SIM_uses_EAM |
307 |
end function SimUsesEAM |
308 |
|
309 |
function SimUsesDirectionalAtoms() result(doesit) |
310 |
logical :: doesit |
311 |
doesit = thisSim%SIM_uses_dipoles .or. thisSim%SIM_uses_sticky .or. & |
312 |
thisSim%SIM_uses_GB .or. thisSim%SIM_uses_RF |
313 |
end function SimUsesDirectionalAtoms |
314 |
|
315 |
function SimRequiresPrepairCalc() result(doesit) |
316 |
logical :: doesit |
317 |
doesit = thisSim%SIM_uses_EAM |
318 |
end function SimRequiresPrepairCalc |
319 |
|
320 |
function SimRequiresPostpairCalc() result(doesit) |
321 |
logical :: doesit |
322 |
doesit = thisSim%SIM_uses_RF |
323 |
end function SimRequiresPostpairCalc |
324 |
|
325 |
subroutine setupGlobals(thisStat) |
326 |
integer, intent(out) :: thisStat |
327 |
integer :: nrow |
328 |
integer :: ncol |
329 |
integer :: nlocal |
330 |
integer :: ndim = 3 |
331 |
integer :: alloc_stat |
332 |
|
333 |
thisStat = 0 |
334 |
|
335 |
#ifdef IS_MPI |
336 |
nrow = getNrow(plan_row) |
337 |
ncol = getNcol(plan_col) |
338 |
#endif |
339 |
nlocal = getNlocal() |
340 |
|
341 |
call freeGlobals() |
342 |
|
343 |
#ifdef IS_MPI |
344 |
|
345 |
allocate(q_Row(ndim,nrow),stat=alloc_stat) |
346 |
if (alloc_stat /= 0 ) then |
347 |
thisStat = -1 |
348 |
return |
349 |
endif |
350 |
|
351 |
allocate(q_Col(ndim,ncol),stat=alloc_stat) |
352 |
if (alloc_stat /= 0 ) then |
353 |
thisStat = -1 |
354 |
return |
355 |
endif |
356 |
|
357 |
allocate(u_l_Row(ndim,nrow),stat=alloc_stat) |
358 |
if (alloc_stat /= 0 ) then |
359 |
thisStat = -1 |
360 |
return |
361 |
endif |
362 |
|
363 |
allocate(u_l_Col(ndim,ncol),stat=alloc_stat) |
364 |
if (alloc_stat /= 0 ) then |
365 |
thisStat = -1 |
366 |
return |
367 |
endif |
368 |
|
369 |
allocate(A_row(9,nrow),stat=alloc_stat) |
370 |
if (alloc_stat /= 0 ) then |
371 |
thisStat = -1 |
372 |
return |
373 |
endif |
374 |
|
375 |
allocate(A_Col(9,ncol),stat=alloc_stat) |
376 |
if (alloc_stat /= 0 ) then |
377 |
thisStat = -1 |
378 |
return |
379 |
endif |
380 |
|
381 |
allocate(pot_row(nrow),stat=alloc_stat) |
382 |
if (alloc_stat /= 0 ) then |
383 |
thisStat = -1 |
384 |
return |
385 |
endif |
386 |
|
387 |
allocate(pot_Col(ncol),stat=alloc_stat) |
388 |
if (alloc_stat /= 0 ) then |
389 |
thisStat = -1 |
390 |
return |
391 |
endif |
392 |
|
393 |
allocate(pot_Temp(nlocal),stat=alloc_stat) |
394 |
if (alloc_stat /= 0 ) then |
395 |
thisStat = -1 |
396 |
return |
397 |
endif |
398 |
|
399 |
allocate(f_Row(ndim,nrow),stat=alloc_stat) |
400 |
if (alloc_stat /= 0 ) then |
401 |
thisStat = -1 |
402 |
return |
403 |
endif |
404 |
|
405 |
allocate(f_Col(ndim,ncol),stat=alloc_stat) |
406 |
if (alloc_stat /= 0 ) then |
407 |
thisStat = -1 |
408 |
return |
409 |
endif |
410 |
|
411 |
allocate(f_Temp(ndim,nlocal),stat=alloc_stat) |
412 |
if (alloc_stat /= 0 ) then |
413 |
thisStat = -1 |
414 |
return |
415 |
endif |
416 |
|
417 |
allocate(t_Row(ndim,nrow),stat=alloc_stat) |
418 |
if (alloc_stat /= 0 ) then |
419 |
thisStat = -1 |
420 |
return |
421 |
endif |
422 |
|
423 |
allocate(t_Col(ndim,ncol),stat=alloc_stat) |
424 |
if (alloc_stat /= 0 ) then |
425 |
thisStat = -1 |
426 |
return |
427 |
endif |
428 |
|
429 |
allocate(t_temp(ndim,nlocal),stat=alloc_stat) |
430 |
if (alloc_stat /= 0 ) then |
431 |
thisStat = -1 |
432 |
return |
433 |
endif |
434 |
|
435 |
allocate(atid_Row(nrow),stat=alloc_stat) |
436 |
if (alloc_stat /= 0 ) then |
437 |
thisStat = -1 |
438 |
return |
439 |
endif |
440 |
|
441 |
allocate(atid_Col(ncol),stat=alloc_stat) |
442 |
if (alloc_stat /= 0 ) then |
443 |
thisStat = -1 |
444 |
return |
445 |
endif |
446 |
|
447 |
allocate(rf_Row(ndim,nrow),stat=alloc_stat) |
448 |
if (alloc_stat /= 0 ) then |
449 |
thisStat = -1 |
450 |
return |
451 |
endif |
452 |
|
453 |
allocate(rf_Col(ndim,ncol),stat=alloc_stat) |
454 |
if (alloc_stat /= 0 ) then |
455 |
thisStat = -1 |
456 |
return |
457 |
endif |
458 |
|
459 |
allocate(rf_Temp(ndim,nlocal),stat=alloc_stat) |
460 |
if (alloc_stat /= 0 ) then |
461 |
thisStat = -1 |
462 |
return |
463 |
endif |
464 |
|
465 |
|
466 |
#else |
467 |
|
468 |
allocate(atid(nlocal),stat=alloc_stat) |
469 |
if (alloc_stat /= 0 ) then |
470 |
thisStat = -1 |
471 |
return |
472 |
end if |
473 |
|
474 |
#endif |
475 |
|
476 |
allocate(rf(ndim,nlocal),stat=alloc_stat) |
477 |
if (alloc_stat /= 0 ) then |
478 |
thisStat = -1 |
479 |
return |
480 |
endif |
481 |
|
482 |
|
483 |
allocate(excludesLocal(2,nExcludes_Local), stat=alloc_stat) |
484 |
if (alloc_stat /= 0 ) then |
485 |
thisStat = -1 |
486 |
return |
487 |
endif |
488 |
|
489 |
allocate(excludesGlobal(nExcludes_Global), stat=alloc_stat) |
490 |
if (alloc_stat /= 0 ) then |
491 |
thisStat = -1 |
492 |
return |
493 |
endif |
494 |
|
495 |
end subroutine setupGlobals |
496 |
|
497 |
subroutine freeGlobals() |
498 |
|
499 |
!We free in the opposite order in which we allocate in. |
500 |
|
501 |
if (allocated(excludesGlobal)) deallocate(excludesGlobal) |
502 |
if (allocated(excludesLocal)) deallocate(excludesLocal) |
503 |
if (allocated(rf)) deallocate(rf) |
504 |
#ifdef IS_MPI |
505 |
if (allocated(rf_Temp)) deallocate(rf_Temp) |
506 |
if (allocated(rf_Col)) deallocate(rf_Col) |
507 |
if (allocated(rf_Row)) deallocate(rf_Row) |
508 |
if (allocated(atid_Col)) deallocate(atid_Col) |
509 |
if (allocated(atid_Row)) deallocate(atid_Row) |
510 |
if (allocated(t_Temp)) deallocate(t_Temp) |
511 |
if (allocated(t_Col)) deallocate(t_Col) |
512 |
if (allocated(t_Row)) deallocate(t_Row) |
513 |
if (allocated(f_Temp)) deallocate(f_Temp) |
514 |
if (allocated(f_Col)) deallocate(f_Col) |
515 |
if (allocated(f_Row)) deallocate(f_Row) |
516 |
if (allocated(pot_Temp)) deallocate(pot_Temp) |
517 |
if (allocated(pot_Col)) deallocate(pot_Col) |
518 |
if (allocated(pot_Row)) deallocate(pot_Row) |
519 |
if (allocated(A_Col)) deallocate(A_Col) |
520 |
if (allocated(A_Row)) deallocate(A_Row) |
521 |
if (allocated(u_l_Col)) deallocate(u_l_Col) |
522 |
if (allocated(u_l_Row)) deallocate(u_l_Row) |
523 |
if (allocated(q_Col)) deallocate(q_Col) |
524 |
if (allocated(q_Row)) deallocate(q_Row) |
525 |
#else |
526 |
if (allocated(atid)) deallocate(atid) |
527 |
#endif |
528 |
|
529 |
end subroutine freeGlobals |
530 |
|
531 |
end module simulation |