| 1 |
+ |
!! Fortran interface to C entry plug. |
| 2 |
+ |
|
| 3 |
|
module simulation |
| 4 |
|
use definitions, ONLY :dp |
| 5 |
|
#ifdef IS_MPI |
| 13 |
|
#include "../headers/fsimulation.h" |
| 14 |
|
|
| 15 |
|
type (simtype), public :: thisSim |
| 14 |
– |
!! Tag for MPI calculations |
| 15 |
– |
integer, allocatable, dimension(:) :: tag |
| 16 |
|
|
| 17 |
< |
#ifdef IS_MPI |
| 18 |
< |
integer, allocatable, dimension(:) :: tag_row |
| 19 |
< |
integer, allocatable, dimension(:) :: tag_column |
| 20 |
< |
#endif |
| 17 |
> |
logical :: setSim = .false. |
| 18 |
|
|
| 22 |
– |
!! WARNING: use_pbc hardcoded, fixme |
| 23 |
– |
logical :: setSim = .false. |
| 19 |
|
|
| 25 |
– |
!! array for saving previous positions for neighbor lists. |
| 26 |
– |
real( kind = dp ), allocatable,dimension(:,:),save :: q0 |
| 20 |
|
|
| 28 |
– |
|
| 29 |
– |
public :: wrap |
| 21 |
|
public :: getBox |
| 22 |
|
public :: getRcut |
| 23 |
|
public :: getRlist |
| 29 |
|
public :: returnMixingRules |
| 30 |
|
|
| 31 |
|
! public :: setRcut |
| 41 |
– |
|
| 42 |
– |
interface wrap |
| 43 |
– |
module procedure wrap_1d |
| 44 |
– |
module procedure wrap_3d |
| 45 |
– |
end interface |
| 46 |
– |
|
| 32 |
|
interface getBox |
| 33 |
|
module procedure getBox_3d |
| 34 |
|
module procedure getBox_dim |
| 37 |
|
|
| 38 |
|
|
| 39 |
|
|
| 55 |
– |
|
| 56 |
– |
|
| 57 |
– |
|
| 58 |
– |
|
| 59 |
– |
|
| 60 |
– |
|
| 40 |
|
contains |
| 41 |
|
|
| 42 |
< |
subroutine setSimulation(nLRParticles,box,rlist,rcut,ensemble,mixingRule,use_pbc) |
| 43 |
< |
integer, intent(in) :: nLRParticles |
| 44 |
< |
real(kind = dp ), intent(in), dimension(3) :: box |
| 66 |
< |
real(kind = dp ), intent(in) :: rlist |
| 67 |
< |
real(kind = dp ), intent(in) :: rcut |
| 68 |
< |
character( len = stringLen), intent(in) :: ensemble |
| 69 |
< |
character( len = stringLen), intent(in) :: mixingRule |
| 70 |
< |
logical, intent(in) :: use_pbc |
| 42 |
> |
subroutine setSimulation(setThisSim,error) |
| 43 |
> |
type (simtype) :: setThisSim |
| 44 |
> |
integer :: error |
| 45 |
|
integer :: alloc_stat |
| 46 |
< |
if( setsim ) return ! simulation is already initialized |
| 46 |
> |
|
| 47 |
> |
error = 0 |
| 48 |
|
setSim = .true. |
| 49 |
|
|
| 50 |
< |
thisSim%nLRParticles = nLRParticles |
| 51 |
< |
thisSim%box = box |
| 77 |
< |
thisSim%rlist = rlist |
| 78 |
< |
thisSIm%rlistsq = rlist * rlist |
| 79 |
< |
thisSim%rcut = rcut |
| 80 |
< |
thisSim%rcutsq = rcut * rcut |
| 81 |
< |
thisSim%rcut6 = thisSim%rcutsq * thisSim%rcutsq * thisSim%rcutsq |
| 82 |
< |
|
| 83 |
< |
thisSim%ensemble = ensemble |
| 84 |
< |
thisSim%mixingRule = mixingRule |
| 85 |
< |
thisSim%use_pbc = use_pbc |
| 86 |
< |
|
| 87 |
< |
if (.not. allocated(q0)) then |
| 88 |
< |
allocate(q0(3,nLRParticles),stat=alloc_stat) |
| 89 |
< |
endif |
| 50 |
> |
! copy C struct into fortran type |
| 51 |
> |
thisSim = setThisSim |
| 52 |
|
end subroutine setSimulation |
| 53 |
|
|
| 54 |
|
function getNparticles() result(nparticles) |
| 77 |
|
thisBox = thisSim%box(dim) |
| 78 |
|
end function getBox_dim |
| 79 |
|
|
| 118 |
– |
|
| 119 |
– |
function wrap_1d(r,dim) result(this_wrap) |
| 120 |
– |
|
| 121 |
– |
|
| 122 |
– |
real( kind = DP ) :: r |
| 123 |
– |
real( kind = DP ) :: this_wrap |
| 124 |
– |
integer :: dim |
| 125 |
– |
|
| 126 |
– |
if (use_pbc) then |
| 127 |
– |
! this_wrap = r - box(dim)*dsign(1.0E0_DP,r)*int(abs(r/box(dim)) + 0.5E0_DP) |
| 128 |
– |
this_wrap = r - thisSim%box(dim)*nint(r/thisSim%box(dim)) |
| 129 |
– |
else |
| 130 |
– |
this_wrap = r |
| 131 |
– |
endif |
| 132 |
– |
|
| 133 |
– |
return |
| 134 |
– |
end function wrap_1d |
| 135 |
– |
|
| 136 |
– |
function wrap_3d(r) result(this_wrap) |
| 137 |
– |
real( kind = dp ), dimension(3), intent(in) :: r |
| 138 |
– |
real( kind = dp ), dimension(3) :: this_wrap |
| 139 |
– |
|
| 140 |
– |
|
| 141 |
– |
if (this_sim%use_pbc) then |
| 142 |
– |
! this_wrap = r - box(dim)*dsign(1.0E0_DP,r)*int(abs(r/box(dim)) + 0.5E0_DP) |
| 143 |
– |
this_wrap = r - thisSim%box*nint(r/thisSim%box) |
| 144 |
– |
else |
| 145 |
– |
this_wrap = r |
| 146 |
– |
endif |
| 147 |
– |
end function wrap_3d |
| 148 |
– |
|
| 80 |
|
|
| 81 |
|
|
| 82 |
|
subroutine getRcut(thisrcut,rcut2,rcut6,status) |
