| 6 |
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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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use lj |
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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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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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|
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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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> |
real(kind=dp), public, dimension(3,3), save :: Hmat, HmatInv |
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> |
logical, public, save :: boxIsOrthorhombic |
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|
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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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|
| 58 |
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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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|
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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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|
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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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|
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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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|
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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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|
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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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|
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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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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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> |
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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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> |
|
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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 |
| 187 |
< |
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| 188 |
< |
thisSim%box = new_box_size |
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< |
box = thisSim%box |
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< |
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< |
smallest = 1 |
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< |
do i = 2, 3 |
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< |
if (new_box_size(i) .lt. new_box_size(smallest)) smallest = i |
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< |
end do |
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< |
if (thisSim%rcut .gt. 0.5_dp * new_box_size(smallest)) & |
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< |
call setRcut(0.5_dp * new_box_size(smallest), status) |
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> |
|
| 188 |
> |
Hmat = cHmat |
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> |
HmatInv = cHmatInv |
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> |
if (cBoxIsOrthorhombic .eq. 0 ) then |
| 191 |
> |
boxIsOrthorhombic = .false. |
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> |
else |
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> |
boxIsOrthorhombic = .true. |
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> |
endif |
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> |
|
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return |
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< |
end subroutine setBox_3d |
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> |
end subroutine setBox |
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|
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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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– |
if (thisSim%rcut .gt. 0.5_dp * new_box_size) & |
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– |
call setRcut(0.5_dp * new_box_size, status) |
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– |
end subroutine setBox_1d |
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– |
|
| 216 |
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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 |
| 220 |
– |
rcut2 = thisSim%rcut * thisSim%rcut |
| 221 |
– |
rcut6 = rcut2 * rcut2 * rcut2 |
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– |
myStatus = 0 |
| 223 |
– |
call LJ_new_rcut(new_rcut, myStatus) |
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– |
if (myStatus .ne. 0) then |
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write(default_error, *) 'LJ module refused our rcut!' |
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– |
status = -1 |
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– |
return |
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– |
endif |
| 229 |
– |
status = 0 |
| 230 |
– |
return |
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end subroutine setRcut |
| 232 |
– |
|
| 233 |
– |
function getBox_3d() result(thisBox) |
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– |
real( kind = dp ), dimension(3) :: thisBox |
| 235 |
– |
thisBox = thisSim%box |
| 236 |
– |
end function getBox_3d |
| 237 |
– |
|
| 238 |
– |
function getBox_1d(dim) result(thisBox) |
| 239 |
– |
integer, intent(in) :: dim |
| 240 |
– |
real( kind = dp ) :: thisBox |
| 241 |
– |
|
| 242 |
– |
thisBox = thisSim%box(dim) |
| 243 |
– |
end function getBox_1d |
| 244 |
– |
|
| 245 |
– |
subroutine getRcut(thisrcut,rc2,rc6,status) |
| 246 |
– |
real( kind = dp ), intent(out) :: thisrcut |
| 247 |
– |
real( kind = dp ), intent(out), optional :: rc2 |
| 248 |
– |
real( kind = dp ), intent(out), optional :: rc6 |
| 249 |
– |
integer, optional :: status |
| 250 |
– |
|
| 251 |
– |
if (present(status)) status = 0 |
| 252 |
– |
|
| 253 |
– |
if (.not.simulation_setup_complete ) then |
| 254 |
– |
if (present(status)) status = -1 |
| 255 |
– |
return |
| 256 |
– |
end if |
| 257 |
– |
|
| 258 |
– |
thisrcut = thisSim%rcut |
| 259 |
– |
if(present(rc2)) rc2 = rcut2 |
| 260 |
– |
if(present(rc6)) rc6 = rcut6 |
| 261 |
– |
end subroutine getRcut |
| 262 |
– |
|
| 263 |
– |
subroutine getRlist(thisrlist,rl2,status) |
| 264 |
– |
real( kind = dp ), intent(out) :: thisrlist |
| 265 |
– |
real( kind = dp ), intent(out), optional :: rl2 |
| 266 |
– |
|
| 267 |
– |
integer, optional :: status |
| 268 |
– |
|
| 269 |
– |
if (present(status)) status = 0 |
| 270 |
– |
|
| 271 |
– |
if (.not.simulation_setup_complete ) then |
| 272 |
– |
if (present(status)) status = -1 |
| 273 |
– |
return |
| 274 |
– |
end if |
| 275 |
– |
|
| 276 |
– |
thisrlist = thisSim%rlist |
| 277 |
– |
if(present(rl2)) rl2 = rlist2 |
| 278 |
– |
end subroutine getRlist |
| 279 |
– |
|
| 280 |
– |
function getRrf() result(rrf) |
| 281 |
– |
real( kind = dp ) :: rrf |
| 282 |
– |
rrf = thisSim%rrf |
| 283 |
– |
end function getRrf |
| 284 |
– |
|
| 285 |
– |
function getRt() result(rt) |
| 286 |
– |
real( kind = dp ) :: rt |
| 287 |
– |
rt = thisSim%rt |
| 288 |
– |
end function getRt |
| 289 |
– |
|
| 199 |
|
function getDielect() result(dielect) |
| 200 |
|
real( kind = dp ) :: dielect |
| 201 |
|
dielect = thisSim%dielect |
| 216 |
|
doesit = thisSim%SIM_uses_sticky |
| 217 |
|
end function SimUsesSticky |
| 218 |
|
|
| 219 |
+ |
function SimUsesCharges() result(doesit) |
| 220 |
+ |
logical :: doesit |
| 221 |
+ |
doesit = thisSim%SIM_uses_charges |
| 222 |
+ |
end function SimUsesCharges |
| 223 |
+ |
|
| 224 |
|
function SimUsesDipoles() result(doesit) |
| 225 |
|
logical :: doesit |
| 226 |
|
doesit = thisSim%SIM_uses_dipoles |
| 276 |
|
thisStat = -1 |
| 277 |
|
return |
| 278 |
|
endif |
| 279 |
+ |
|
| 280 |
+ |
allocate(molMembershipList(nGlobal), stat=alloc_stat) |
| 281 |
+ |
if (alloc_stat /= 0 ) then |
| 282 |
+ |
thisStat = -1 |
| 283 |
+ |
return |
| 284 |
+ |
endif |
| 285 |
|
|
| 286 |
|
end subroutine InitializeSimGlobals |
| 287 |
|
|
| 288 |
|
subroutine FreeSimGlobals() |
| 289 |
|
|
| 290 |
|
!We free in the opposite order in which we allocate in. |
| 291 |
< |
|
| 291 |
> |
|
| 292 |
> |
if (allocated(molMembershipList)) deallocate(molMembershipList) |
| 293 |
|
if (allocated(excludesGlobal)) deallocate(excludesGlobal) |
| 294 |
|
if (allocated(excludesLocal)) deallocate(excludesLocal) |
| 295 |
|
|
| 296 |
|
end subroutine FreeSimGlobals |
| 297 |
|
|
| 298 |
< |
pure function getNlocal() result(nlocal) |
| 299 |
< |
integer :: nlocal |
| 300 |
< |
nlocal = natoms |
| 298 |
> |
pure function getNlocal() result(n) |
| 299 |
> |
integer :: n |
| 300 |
> |
n = nLocal |
| 301 |
|
end function getNlocal |
| 302 |
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| 303 |
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