| 31 |
|
real(kind=dp), save :: rcut6 = 0.0_DP |
| 32 |
|
real(kind=dp), save :: rlist2 = 0.0_DP |
| 33 |
|
real(kind=dp), public, dimension(3,3), save :: Hmat, HmatInv |
| 34 |
< |
logical, save :: boxIsOrthorhombic |
| 34 |
> |
logical, public, save :: boxIsOrthorhombic |
| 35 |
|
|
| 36 |
|
public :: SimulationSetup |
| 37 |
|
public :: getNlocal |
| 88 |
|
nGlobal = CnGlobal |
| 89 |
|
|
| 90 |
|
thisSim = setThisSim |
| 91 |
+ |
|
| 92 |
|
rcut2 = thisSim%rcut * thisSim%rcut |
| 93 |
|
rcut6 = rcut2 * rcut2 * rcut2 |
| 94 |
|
rlist2 = thisSim%rlist * thisSim%rlist |
| 94 |
– |
box = thisSim%box |
| 95 |
|
|
| 96 |
|
nExcludes_Global = CnGlobalExcludes |
| 97 |
|
nExcludes_Local = CnLocalExcludes |
| 183 |
|
end subroutine SimulationSetup |
| 184 |
|
|
| 185 |
|
subroutine setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
| 186 |
< |
real(kind=dp), dimension(3,3) :: cHmat, cHamtInv |
| 186 |
> |
real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
| 187 |
|
integer :: cBoxIsOrthorhombic |
| 188 |
|
integer :: smallest, status, i |
| 189 |
< |
|
| 189 |
> |
|
| 190 |
|
Hmat = cHmat |
| 191 |
|
HmatInv = cHmatInv |
| 192 |
< |
if(cBoxisOrthorhombic .eq. 0 )then |
| 192 |
> |
if (cBoxIsOrthorhombic .eq. 0 ) then |
| 193 |
|
boxIsOrthorhombic = .false. |
| 194 |
< |
else boxIsOrthorhombic = .true. |
| 194 |
> |
else |
| 195 |
> |
boxIsOrthorhombic = .true. |
| 196 |
|
endif |
| 197 |
|
|
| 197 |
– |
|
| 198 |
|
return |
| 199 |
|
end subroutine setBox |
| 200 |
|
|
| 246 |
|
function getRrf() result(rrf) |
| 247 |
|
real( kind = dp ) :: rrf |
| 248 |
|
rrf = thisSim%rrf |
| 249 |
< |
write(*,*) 'getRrf = ', rrf, thisSim%rrf |
| 250 |
< |
end function getRrf |
| 249 |
> |
end function getRrf |
| 250 |
|
|
| 251 |
|
function getRt() result(rt) |
| 252 |
|
real( kind = dp ) :: rt |
| 253 |
|
rt = thisSim%rt |
| 254 |
< |
end function getRt |
| 254 |
> |
end function getRt |
| 255 |
|
|
| 256 |
|
function getDielect() result(dielect) |
| 257 |
|
real( kind = dp ) :: dielect |
