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mmeineke |
377 |
!! Fortran interface to C entry plug. |
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module simulation |
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use definitions |
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use neighborLists |
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use force_globals |
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use vector_class |
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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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implicit none |
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PRIVATE |
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#define __FORTRAN90 |
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#include "fSimulation.h" |
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type (simtype), public :: thisSim |
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logical, save :: simulation_setup_complete = .false. |
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integer, public, save :: 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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integer, allocatable, dimension(:,:), public :: excludesLocal |
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integer, allocatable, dimension(:), public :: excludesGlobal |
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chuckv |
482 |
integer, allocatable, dimension(:), public :: molMembershipList |
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mmeineke |
377 |
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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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public :: SimulationSetup |
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public :: getNlocal |
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public :: setBox |
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public :: setBox_3d |
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public :: getBox |
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public :: setRcut |
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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 :: 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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interface getBox |
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module procedure getBox_3d |
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module procedure getBox_1d |
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end interface |
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interface setBox |
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module procedure setBox_3d |
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module procedure setBox_1d |
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end interface |
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contains |
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gezelter |
490 |
subroutine SimulationSetup(setThisSim, nGlobal, nLocal, c_idents, & |
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gezelter |
483 |
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
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CmolMembership, & |
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mmeineke |
377 |
status) |
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type (simtype) :: setThisSim |
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gezelter |
490 |
integer, intent(inout) :: nGlobal, nLocal |
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integer, dimension(nLocal),intent(inout) :: c_idents |
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mmeineke |
377 |
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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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gezelter |
490 |
integer, dimension(nGlobal),intent(in) :: CmolMembership |
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mmeineke |
377 |
!! 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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simulation_setup_complete = .false. |
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status = 0 |
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! copy C struct into fortran type |
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thisSim = setThisSim |
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gezelter |
490 |
natoms = nLocal |
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mmeineke |
377 |
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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call InitializeForceGlobals(natoms, thisStat) |
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if (thisStat /= 0) then |
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chuckv |
480 |
write(default_error,*) "SimSetup: InitializeForceGlobals error" |
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mmeineke |
377 |
status = -1 |
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return |
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endif |
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call InitializeSimGlobals(thisStat) |
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if (thisStat /= 0) then |
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chuckv |
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write(default_error,*) "SimSetup: InitializeSimGlobals error" |
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mmeineke |
377 |
status = -1 |
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return |
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endif |
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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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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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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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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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do i = 1, nrow |
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me = getFirstMatchingElement(atypes, "c_ident", c_idents_Row(i)) |
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atid_Row(i) = me |
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enddo |
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do i = 1, ncol |
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me = getFirstMatchingElement(atypes, "c_ident", c_idents_Col(i)) |
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atid_Col(i) = me |
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enddo |
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!! free temporary ident arrays |
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if (allocated(c_idents_Col)) then |
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deallocate(c_idents_Col) |
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end if |
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if (allocated(c_idents_Row)) then |
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deallocate(c_idents_Row) |
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endif |
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#else |
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gezelter |
490 |
do i = 1, nLocal |
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mmeineke |
377 |
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me = getFirstMatchingElement(atypes, "c_ident", c_idents(i)) |
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atid(i) = me |
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enddo |
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#endif |
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chuckv |
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mmeineke |
377 |
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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do i = 1, nExcludes_Global |
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excludesGlobal(i) = CexcludesGlobal(i) |
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enddo |
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mmeineke |
435 |
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gezelter |
490 |
do i = 1, nGlobal |
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gezelter |
483 |
molMemberShipList(i) = CmolMembership(i) |
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! write(0,*) 'molMembershipList(',i,') = ', molMemberShipList(i) |
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enddo |
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chuckv |
482 |
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mmeineke |
377 |
if (status == 0) simulation_setup_complete = .true. |
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end subroutine SimulationSetup |
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subroutine setBox_3d(new_box_size) |
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real(kind=dp), dimension(3) :: new_box_size |
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integer :: smallest, status, i |
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thisSim%box = new_box_size |
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box = thisSim%box |
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return |
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end subroutine setBox_3d |
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subroutine setBox_1d(dim, new_box_size) |
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integer :: dim, status |
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real(kind=dp) :: new_box_size |
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thisSim%box(dim) = new_box_size |
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box(dim) = thisSim%box(dim) |
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end subroutine setBox_1d |
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subroutine setRcut(new_rcut, status) |
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real(kind = dp) :: new_rcut |
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integer :: myStatus, status |
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thisSim%rcut = new_rcut |
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rcut2 = thisSim%rcut * thisSim%rcut |
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rcut6 = rcut2 * rcut2 * rcut2 |
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status = 0 |
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return |
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end subroutine setRcut |
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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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function getBox_1d(dim) result(thisBox) |
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integer, intent(in) :: dim |
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real( kind = dp ) :: thisBox |
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thisBox = thisSim%box(dim) |
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end function getBox_1d |
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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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if (present(status)) status = 0 |
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| 242 |
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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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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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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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integer, optional :: status |
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if (present(status)) status = 0 |
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| 260 |
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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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thisrlist = thisSim%rlist |
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if(present(rl2)) rl2 = rlist2 |
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end subroutine getRlist |
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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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gezelter |
394 |
write(*,*) 'getRrf = ', rrf, thisSim%rrf |
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mmeineke |
377 |
end function getRrf |
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| 275 |
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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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| 280 |
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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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| 285 |
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function SimUsesPBC() result(doesit) |
| 286 |
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logical :: doesit |
| 287 |
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doesit = thisSim%SIM_uses_PBC |
| 288 |
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end function SimUsesPBC |
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| 290 |
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function SimUsesLJ() result(doesit) |
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logical :: doesit |
| 292 |
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doesit = thisSim%SIM_uses_LJ |
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end function SimUsesLJ |
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| 295 |
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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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function SimUsesDipoles() result(doesit) |
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logical :: doesit |
| 302 |
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doesit = thisSim%SIM_uses_dipoles |
| 303 |
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end function SimUsesDipoles |
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| 305 |
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function SimUsesRF() result(doesit) |
| 306 |
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logical :: doesit |
| 307 |
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doesit = thisSim%SIM_uses_RF |
| 308 |
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end function SimUsesRF |
| 309 |
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| 310 |
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function SimUsesGB() result(doesit) |
| 311 |
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logical :: doesit |
| 312 |
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doesit = thisSim%SIM_uses_GB |
| 313 |
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end function SimUsesGB |
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| 315 |
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function SimUsesEAM() result(doesit) |
| 316 |
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logical :: doesit |
| 317 |
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doesit = thisSim%SIM_uses_EAM |
| 318 |
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end function SimUsesEAM |
| 319 |
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| 320 |
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function SimUsesDirectionalAtoms() result(doesit) |
| 321 |
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logical :: doesit |
| 322 |
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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 |
| 324 |
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end function SimUsesDirectionalAtoms |
| 325 |
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| 326 |
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function SimRequiresPrepairCalc() result(doesit) |
| 327 |
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logical :: doesit |
| 328 |
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doesit = thisSim%SIM_uses_EAM |
| 329 |
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end function SimRequiresPrepairCalc |
| 330 |
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| 331 |
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function SimRequiresPostpairCalc() result(doesit) |
| 332 |
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logical :: doesit |
| 333 |
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doesit = thisSim%SIM_uses_RF |
| 334 |
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end function SimRequiresPostpairCalc |
| 335 |
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| 336 |
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subroutine InitializeSimGlobals(thisStat) |
| 337 |
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integer, intent(out) :: thisStat |
| 338 |
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integer :: alloc_stat |
| 339 |
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| 340 |
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thisStat = 0 |
| 341 |
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| 342 |
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call FreeSimGlobals() |
| 343 |
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| 344 |
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allocate(excludesLocal(2,nExcludes_Local), stat=alloc_stat) |
| 345 |
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if (alloc_stat /= 0 ) then |
| 346 |
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thisStat = -1 |
| 347 |
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return |
| 348 |
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endif |
| 349 |
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| 350 |
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allocate(excludesGlobal(nExcludes_Global), stat=alloc_stat) |
| 351 |
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if (alloc_stat /= 0 ) then |
| 352 |
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thisStat = -1 |
| 353 |
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return |
| 354 |
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endif |
| 355 |
chuckv |
482 |
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| 356 |
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allocate(molMembershipList(getNlocal()), stat=alloc_stat) |
| 357 |
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if (alloc_stat /= 0 ) then |
| 358 |
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thisStat = -1 |
| 359 |
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return |
| 360 |
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endif |
| 361 |
mmeineke |
377 |
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| 362 |
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end subroutine InitializeSimGlobals |
| 363 |
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| 364 |
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subroutine FreeSimGlobals() |
| 365 |
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| 366 |
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!We free in the opposite order in which we allocate in. |
| 367 |
gezelter |
483 |
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| 368 |
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if (allocated(molMembershipList)) deallocate(molMembershipList) |
| 369 |
mmeineke |
377 |
if (allocated(excludesGlobal)) deallocate(excludesGlobal) |
| 370 |
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if (allocated(excludesLocal)) deallocate(excludesLocal) |
| 371 |
gezelter |
483 |
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| 372 |
mmeineke |
377 |
end subroutine FreeSimGlobals |
| 373 |
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| 374 |
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pure function getNlocal() result(nlocal) |
| 375 |
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integer :: nlocal |
| 376 |
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nlocal = natoms |
| 377 |
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end function getNlocal |
| 378 |
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| 379 |
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| 380 |
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end module simulation |
