| 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 |
| 91 |
|
rcut2 = thisSim%rcut * thisSim%rcut |
| 92 |
|
rcut6 = rcut2 * rcut2 * rcut2 |
| 93 |
|
rlist2 = thisSim%rlist * thisSim%rlist |
| 94 |
– |
box = thisSim%box |
| 94 |
|
|
| 95 |
|
nExcludes_Global = CnGlobalExcludes |
| 96 |
|
nExcludes_Local = CnLocalExcludes |
| 182 |
|
end subroutine SimulationSetup |
| 183 |
|
|
| 184 |
|
subroutine setBox(cHmat, cHmatInv, cBoxIsOrthorhombic) |
| 185 |
< |
real(kind=dp), dimension(3,3) :: cHmat, cHamtInv |
| 185 |
> |
real(kind=dp), dimension(3,3) :: cHmat, cHmatInv |
| 186 |
|
integer :: cBoxIsOrthorhombic |
| 187 |
|
integer :: smallest, status, i |
| 188 |
< |
|
| 188 |
> |
|
| 189 |
|
Hmat = cHmat |
| 190 |
|
HmatInv = cHmatInv |
| 191 |
< |
if(cBoxisOrthorhombic .eq. 0 )then |
| 191 |
> |
if (cBoxIsOrthorhombic .eq. 0 ) then |
| 192 |
|
boxIsOrthorhombic = .false. |
| 193 |
< |
else boxIsOrthorhombic = .true. |
| 193 |
> |
else |
| 194 |
> |
boxIsOrthorhombic = .true. |
| 195 |
|
endif |
| 196 |
|
|
| 197 |
– |
|
| 197 |
|
return |
| 198 |
|
end subroutine setBox |
| 199 |
|
|
