| 45 |
|
public :: SimRequiresPrepairCalc |
| 46 |
|
public :: SimRequiresPostpairCalc |
| 47 |
|
public :: SimUsesDirectionalAtoms |
| 48 |
– |
public :: SimUsesMolecularCutoffs |
| 48 |
|
|
| 49 |
|
contains |
| 50 |
|
|
| 51 |
|
subroutine SimulationSetup(setThisSim, CnGlobal, CnLocal, c_idents, & |
| 52 |
|
CnLocalExcludes, CexcludesLocal, CnGlobalExcludes, CexcludesGlobal, & |
| 53 |
< |
CmolMembership, & |
| 53 |
> |
CmolMembership, mfact, ngroup, groupList, groupStart, & |
| 54 |
|
status) |
| 55 |
|
|
| 56 |
|
type (simtype) :: setThisSim |
| 65 |
|
!! Result status, success = 0, status = -1 |
| 66 |
|
integer, intent(out) :: status |
| 67 |
|
integer :: i, me, thisStat, alloc_stat, myNode |
| 68 |
+ |
|
| 69 |
+ |
!! mass factors used for molecular cutoffs |
| 70 |
+ |
real ( kind = dp ), dimension(3,nLocal) :: mfact |
| 71 |
+ |
integer, intent(in):: ngroup |
| 72 |
+ |
integer, dimension(nLocal),intent(in) :: groupList |
| 73 |
+ |
integer, dimension(ngroup),intent(in) :: groupStart |
| 74 |
+ |
|
| 75 |
|
#ifdef IS_MPI |
| 76 |
|
integer, allocatable, dimension(:) :: c_idents_Row |
| 77 |
|
integer, allocatable, dimension(:) :: c_idents_Col |
| 247 |
|
thisSim%SIM_uses_GB .or. thisSim%SIM_uses_RF |
| 248 |
|
end function SimUsesDirectionalAtoms |
| 249 |
|
|
| 244 |
– |
function SimUsesMolecularCutoffs() result(doesit) |
| 245 |
– |
logical :: doesit |
| 246 |
– |
doesit = thisSim%SIM_uses_molecular_cutoffs |
| 247 |
– |
end function SimUsesMolecularCutoffs |
| 248 |
– |
|
| 250 |
|
function SimRequiresPrepairCalc() result(doesit) |
| 251 |
|
logical :: doesit |
| 252 |
|
doesit = thisSim%SIM_uses_EAM |
