| 7 |
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implicit none |
| 8 |
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PRIVATE |
| 9 |
|
|
| 10 |
+ |
#define __FORTRAN90 |
| 11 |
+ |
#include "../headers/fsimulation.h" |
| 12 |
|
|
| 11 |
– |
|
| 12 |
– |
type, public :: simtype |
| 13 |
– |
PRIVATE |
| 14 |
– |
! SEQUENCE |
| 15 |
– |
!! Number of particles on this processor |
| 16 |
– |
integer :: nLRparticles |
| 17 |
– |
!! Periodic Box |
| 18 |
– |
real ( kind = dp ), dimension(3) :: box |
| 19 |
– |
!! List Cutoff |
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– |
real ( kind = dp ) :: rlist = 0.0_dp |
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– |
!! Radial cutoff |
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– |
real ( kind = dp ) :: rcut = 0.0_dp |
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– |
!! List cutoff squared |
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– |
real ( kind = dp ) :: rlistsq = 0.0_dp |
| 25 |
– |
!! Radial Cutoff squared |
| 26 |
– |
real ( kind = dp ) :: rcutsq = 0.0_dp |
| 27 |
– |
!! Radial Cutoff^6 |
| 28 |
– |
real ( kind = dp ) :: rcut6 = 0.0_dp |
| 29 |
– |
|
| 30 |
– |
end type simtype |
| 31 |
– |
|
| 13 |
|
type (simtype), public :: thisSim |
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!! Tag for MPI calculations |
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|
integer, allocatable, dimension(:) :: tag |
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|
#endif |
| 21 |
|
|
| 22 |
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!! WARNING: use_pbc hardcoded, fixme |
| 23 |
< |
logical :: use_pbc = .true. |
| 43 |
< |
logical :: setSim = .false. |
| 23 |
> |
logical :: setSim = .false. |
| 24 |
|
|
| 25 |
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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 :: getRlist |
| 35 |
|
public :: getNlocal |
| 36 |
|
public :: setSimulation |
| 37 |
+ |
public :: isEnsemble |
| 38 |
+ |
public :: isPBC |
| 39 |
+ |
public :: getStringLen |
| 40 |
+ |
public :: returnMixingRules |
| 41 |
+ |
|
| 42 |
|
! public :: setRcut |
| 43 |
|
|
| 44 |
|
interface wrap |
| 62 |
|
|
| 63 |
|
contains |
| 64 |
|
|
| 65 |
< |
subroutine setSimulation(nLRParticles,box,rlist,rcut) |
| 65 |
> |
subroutine setSimulation(nLRParticles,box,rlist,rcut,ensemble,mixingRule,use_pbc) |
| 66 |
|
integer, intent(in) :: nLRParticles |
| 67 |
|
real(kind = dp ), intent(in), dimension(3) :: box |
| 68 |
|
real(kind = dp ), intent(in) :: rlist |
| 69 |
|
real(kind = dp ), intent(in) :: rcut |
| 70 |
+ |
character( len = stringLen), intent(in) :: ensemble |
| 71 |
+ |
character( len = stringLen), intent(in) :: mixingRule |
| 72 |
+ |
logical, intent(in) :: use_pbc |
| 73 |
|
integer :: alloc_stat |
| 74 |
|
if( setsim ) return ! simulation is already initialized |
| 75 |
|
setSim = .true. |
| 82 |
|
thisSim%rcutsq = rcut * rcut |
| 83 |
|
thisSim%rcut6 = thisSim%rcutsq * thisSim%rcutsq * thisSim%rcutsq |
| 84 |
|
|
| 85 |
+ |
thisSim%ensemble = ensemble |
| 86 |
+ |
thisSim%mixingRule = mixingRule |
| 87 |
+ |
thisSim%use_pbc = use_pbc |
| 88 |
+ |
|
| 89 |
|
if (.not. allocated(q0)) then |
| 90 |
|
allocate(q0(3,nLRParticles),stat=alloc_stat) |
| 91 |
|
endif |
| 197 |
|
real( kind = dp ), dimension(3) :: this_wrap |
| 198 |
|
|
| 199 |
|
|
| 200 |
< |
if (use_pbc) then |
| 200 |
> |
if (this_sim%use_pbc) then |
| 201 |
|
! this_wrap = r - box(dim)*dsign(1.0E0_DP,r)*int(abs(r/box(dim)) + 0.5E0_DP) |
| 202 |
|
this_wrap = r - thisSim%box*nint(r/thisSim%box) |
| 203 |
|
else |
| 256 |
|
end function getNlocal |
| 257 |
|
|
| 258 |
|
|
| 259 |
+ |
function isEnsemble(this_ensemble) result(is_this_ensemble) |
| 260 |
+ |
character(len = *) :: this_ensemble |
| 261 |
+ |
logical :: is_this_enemble |
| 262 |
+ |
is_this_ensemble = .false. |
| 263 |
+ |
if (this_ensemble == thisSim%ensemble) is_this_ensemble = .true. |
| 264 |
+ |
end function isEnsemble |
| 265 |
|
|
| 266 |
+ |
function returnEnsemble() result(thisEnsemble) |
| 267 |
+ |
character (len = len(thisSim%ensemble)) :: thisEnsemble |
| 268 |
+ |
thisEnsemble = thisSim%ensemble |
| 269 |
+ |
end function returnEnsemble |
| 270 |
+ |
|
| 271 |
+ |
function returnMixingRules() result(thisMixingRule) |
| 272 |
+ |
character (len = len(thisSim%ensemble)) :: thisMixingRule |
| 273 |
+ |
thisMixingRule = thisSim%MixingRule |
| 274 |
+ |
end function returnMixingRules |
| 275 |
+ |
|
| 276 |
+ |
function isPBC() result(PBCset) |
| 277 |
+ |
logical :: PBCset |
| 278 |
+ |
PBCset = .false. |
| 279 |
+ |
if (thisSim%use_pbc) PBCset = .true. |
| 280 |
+ |
end function isPBC |
| 281 |
+ |
|
| 282 |
+ |
pure function getStringLen() result (thislen) |
| 283 |
+ |
integer :: thislen |
| 284 |
+ |
thislen = string_len |
| 285 |
+ |
end function setStringLen |
| 286 |
+ |
|
| 287 |
|
end module simulation |
