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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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type (simtype), public, save :: 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 :: nLocal, nGlobal |
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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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integer, allocatable, dimension(:), public :: molMembershipList |
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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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real(kind=dp), public, dimension(3,3), save :: Hmat, HmatInv |
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logical, public, save :: boxIsOrthorhombic |
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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 :: SimUsesCharges |
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public :: SimUsesDipoles |
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public :: SimUsesSticky |
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public :: SimUsesRF |
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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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subroutine SimulationSetup(setThisSim, nComponents, c_idents, & |
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subroutine SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, & |
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CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
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CmolMembership, mfact, ngroup, groupList, groupStart, & |
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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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integer, intent(inout) :: CnGlobal, CnLocal |
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integer, dimension(CnLocal),intent(inout) :: c_idents |
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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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integer, dimension(CnGlobal),intent(in) :: CmolMembership |
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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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!! mass factors used for molecular cutoffs |
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real ( kind = dp ), dimension(3,nLocal) :: mfact |
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integer, intent(in):: ngroup |
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integer, dimension(nLocal),intent(in) :: groupList |
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integer, dimension(ngroup),intent(in) :: groupStart |
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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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status = 0 |
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! copy C struct into fortran type |
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nLocal = CnLocal |
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nGlobal = CnGlobal |
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|
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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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call InitializeForceGlobals(natoms, thisStat) |
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call InitializeForceGlobals(nLocal, thisStat) |
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if (thisStat /= 0) then |
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write(default_error,*) "SimSetup: InitializeForceGlobals error" |
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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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write(default_error,*) "SimSetup: InitializeSimGlobals error" |
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status = -1 |
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return |
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endif |
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deallocate(c_idents_Row) |
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endif |
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#else |
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do i = 1, nComponents |
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#endif |
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! We build the local atid's for both mpi and nonmpi |
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do i = 1, nLocal |
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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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!! 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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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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excludesGlobal(i) = CexcludesGlobal(i) |
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enddo |
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do i = 1, nGlobal |
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molMemberShipList(i) = CmolMembership(i) |
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enddo |
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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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subroutine setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
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real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
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integer :: cBoxIsOrthorhombic |
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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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Hmat = cHmat |
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HmatInv = cHmatInv |
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if (cBoxIsOrthorhombic .eq. 0 ) then |
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boxIsOrthorhombic = .false. |
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else |
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boxIsOrthorhombic = .true. |
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endif |
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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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end subroutine setBox |
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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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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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|
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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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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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write(*,*) 'getRrf = ', rrf, thisSim%rrf |
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end function getRrf |
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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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doesit = thisSim%SIM_uses_sticky |
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end function SimUsesSticky |
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function SimUsesCharges() result(doesit) |
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logical :: doesit |
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doesit = thisSim%SIM_uses_charges |
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end function SimUsesCharges |
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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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thisStat = -1 |
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return |
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endif |
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|
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allocate(molMembershipList(nGlobal), stat=alloc_stat) |
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+ |
if (alloc_stat /= 0 ) then |
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thisStat = -1 |
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return |
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endif |
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end subroutine InitializeSimGlobals |
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subroutine FreeSimGlobals() |
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!We free in the opposite order in which we allocate in. |
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> |
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> |
if (allocated(molMembershipList)) deallocate(molMembershipList) |
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if (allocated(excludesGlobal)) deallocate(excludesGlobal) |
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if (allocated(excludesLocal)) deallocate(excludesLocal) |
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end subroutine FreeSimGlobals |
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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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> |
pure function getNlocal() result(n) |
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> |
integer :: n |
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> |
n = nLocal |
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end function getNlocal |
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