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!! Fortran interface to C entry plug. |
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module simulation |
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use definitions, ONLY :dp |
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#ifdef IS_MPI |
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#include "../headers/fsimulation.h" |
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type (simtype), public :: thisSim |
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!! Tag for MPI calculations |
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integer, allocatable, dimension(:) :: tag |
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#ifdef IS_MPI |
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integer, allocatable, dimension(:) :: tag_row |
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integer, allocatable, dimension(:) :: tag_column |
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#endif |
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logical :: setSim = .false. |
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!! WARNING: use_pbc hardcoded, fixme |
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logical :: setSim = .false. |
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!! array for saving previous positions for neighbor lists. |
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real( kind = dp ), allocatable,dimension(:,:),save :: q0 |
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public :: wrap |
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public :: getBox |
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public :: getRcut |
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contains |
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subroutine setSimulation(nLRParticles,box,rlist,rcut,ensemble,mixingRule,use_pbc) |
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integer, intent(in) :: nLRParticles |
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real(kind = dp ), intent(in), dimension(3) :: box |
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real(kind = dp ), intent(in) :: rlist |
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real(kind = dp ), intent(in) :: rcut |
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character( len = stringLen), intent(in) :: ensemble |
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character( len = stringLen), intent(in) :: mixingRule |
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logical, intent(in) :: use_pbc |
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subroutine setSimulation(setThisSim,error) |
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type (simtype) :: setThisSim |
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integer :: error |
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integer :: alloc_stat |
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if( setsim ) return ! simulation is already initialized |
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error = 0 |
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setSim = .true. |
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thisSim%nLRParticles = nLRParticles |
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thisSim%box = box |
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thisSim%rlist = rlist |
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thisSIm%rlistsq = rlist * rlist |
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thisSim%rcut = rcut |
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thisSim%rcutsq = rcut * rcut |
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thisSim%rcut6 = thisSim%rcutsq * thisSim%rcutsq * thisSim%rcutsq |
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thisSim%ensemble = ensemble |
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thisSim%mixingRule = mixingRule |
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thisSim%use_pbc = use_pbc |
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if (.not. allocated(q0)) then |
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allocate(q0(3,nLRParticles),stat=alloc_stat) |
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endif |
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! copy C struct into fortran type |
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thisSim = setThisSim |
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end subroutine setSimulation |
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function getNparticles() result(nparticles) |
