| 27 |
|
integer, allocatable, dimension(:), public :: excludesGlobal |
| 28 |
|
integer, allocatable, dimension(:), public :: molMembershipList |
| 29 |
|
|
| 30 |
– |
real(kind=dp), save :: rcut2 = 0.0_DP |
| 31 |
– |
real(kind=dp), save :: rcut6 = 0.0_DP |
| 32 |
– |
real(kind=dp), save :: rlist2 = 0.0_DP |
| 30 |
|
real(kind=dp), public, dimension(3,3), save :: Hmat, HmatInv |
| 31 |
< |
logical, save :: boxIsOrthorhombic |
| 31 |
> |
logical, public, save :: boxIsOrthorhombic |
| 32 |
|
|
| 33 |
|
public :: SimulationSetup |
| 34 |
|
public :: getNlocal |
| 35 |
|
public :: setBox |
| 39 |
– |
public :: setRcut |
| 40 |
– |
public :: getRcut |
| 41 |
– |
public :: getRlist |
| 42 |
– |
public :: getRrf |
| 43 |
– |
public :: getRt |
| 36 |
|
public :: getDielect |
| 37 |
|
public :: SimUsesPBC |
| 38 |
|
public :: SimUsesLJ |
| 80 |
|
nGlobal = CnGlobal |
| 81 |
|
|
| 82 |
|
thisSim = setThisSim |
| 91 |
– |
rcut2 = thisSim%rcut * thisSim%rcut |
| 92 |
– |
rcut6 = rcut2 * rcut2 * rcut2 |
| 93 |
– |
rlist2 = thisSim%rlist * thisSim%rlist |
| 94 |
– |
box = thisSim%box |
| 83 |
|
|
| 84 |
|
nExcludes_Global = CnGlobalExcludes |
| 85 |
|
nExcludes_Local = CnLocalExcludes |
| 171 |
|
end subroutine SimulationSetup |
| 172 |
|
|
| 173 |
|
subroutine setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
| 174 |
< |
real(kind=dp), dimension(3,3) :: cHmat, cHamtInv |
| 174 |
> |
real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
| 175 |
|
integer :: cBoxIsOrthorhombic |
| 176 |
|
integer :: smallest, status, i |
| 177 |
< |
|
| 177 |
> |
|
| 178 |
|
Hmat = cHmat |
| 179 |
|
HmatInv = cHmatInv |
| 180 |
< |
if(cBoxisOrthorhombic .eq. 0 )then |
| 180 |
> |
if (cBoxIsOrthorhombic .eq. 0 ) then |
| 181 |
|
boxIsOrthorhombic = .false. |
| 182 |
< |
else boxIsOrthorhombic = .true. |
| 182 |
> |
else |
| 183 |
> |
boxIsOrthorhombic = .true. |
| 184 |
|
endif |
| 185 |
|
|
| 197 |
– |
|
| 186 |
|
return |
| 187 |
|
end subroutine setBox |
| 200 |
– |
|
| 201 |
– |
subroutine setRcut(new_rcut, status) |
| 202 |
– |
real(kind = dp) :: new_rcut |
| 203 |
– |
integer :: myStatus, status |
| 204 |
– |
thisSim%rcut = new_rcut |
| 205 |
– |
rcut2 = thisSim%rcut * thisSim%rcut |
| 206 |
– |
rcut6 = rcut2 * rcut2 * rcut2 |
| 207 |
– |
status = 0 |
| 208 |
– |
return |
| 209 |
– |
end subroutine setRcut |
| 210 |
– |
|
| 211 |
– |
subroutine getRcut(thisrcut,rc2,rc6,status) |
| 212 |
– |
real( kind = dp ), intent(out) :: thisrcut |
| 213 |
– |
real( kind = dp ), intent(out), optional :: rc2 |
| 214 |
– |
real( kind = dp ), intent(out), optional :: rc6 |
| 215 |
– |
integer, optional :: status |
| 216 |
– |
|
| 217 |
– |
if (present(status)) status = 0 |
| 218 |
– |
|
| 219 |
– |
if (.not.simulation_setup_complete ) then |
| 220 |
– |
if (present(status)) status = -1 |
| 221 |
– |
return |
| 222 |
– |
end if |
| 223 |
– |
|
| 224 |
– |
thisrcut = thisSim%rcut |
| 225 |
– |
if(present(rc2)) rc2 = rcut2 |
| 226 |
– |
if(present(rc6)) rc6 = rcut6 |
| 227 |
– |
end subroutine getRcut |
| 228 |
– |
|
| 229 |
– |
subroutine getRlist(thisrlist,rl2,status) |
| 230 |
– |
real( kind = dp ), intent(out) :: thisrlist |
| 231 |
– |
real( kind = dp ), intent(out), optional :: rl2 |
| 188 |
|
|
| 233 |
– |
integer, optional :: status |
| 234 |
– |
|
| 235 |
– |
if (present(status)) status = 0 |
| 236 |
– |
|
| 237 |
– |
if (.not.simulation_setup_complete ) then |
| 238 |
– |
if (present(status)) status = -1 |
| 239 |
– |
return |
| 240 |
– |
end if |
| 241 |
– |
|
| 242 |
– |
thisrlist = thisSim%rlist |
| 243 |
– |
if(present(rl2)) rl2 = rlist2 |
| 244 |
– |
end subroutine getRlist |
| 245 |
– |
|
| 246 |
– |
function getRrf() result(rrf) |
| 247 |
– |
real( kind = dp ) :: rrf |
| 248 |
– |
rrf = thisSim%rrf |
| 249 |
– |
write(*,*) 'getRrf = ', rrf, thisSim%rrf |
| 250 |
– |
end function getRrf |
| 251 |
– |
|
| 252 |
– |
function getRt() result(rt) |
| 253 |
– |
real( kind = dp ) :: rt |
| 254 |
– |
rt = thisSim%rt |
| 255 |
– |
end function getRt |
| 256 |
– |
|
| 189 |
|
function getDielect() result(dielect) |
| 190 |
|
real( kind = dp ) :: dielect |
| 191 |
|
dielect = thisSim%dielect |
