| 177 |
|
|
| 178 |
|
! check to see if this is the first time into |
| 179 |
|
if (.not.associated(SCList%SCTypes)) then |
| 180 |
< |
call getMatchingElementList(atypes, "is_SuttonChen", .true., nSCtypes, MatchList) |
| 180 |
> |
call getMatchingElementList(atypes, "is_SC", .true., nSCtypes, MatchList) |
| 181 |
|
SCList%nSCtypes = nSCtypes |
| 182 |
|
allocate(SCList%SCTypes(nSCTypes)) |
| 183 |
|
nAtypes = getSize(atypes) |
| 222 |
|
real(kind=dp) :: cutValue |
| 223 |
|
|
| 224 |
|
scID = SCList%atidToSCType(atomID) |
| 225 |
< |
cutValue = SCList%SCTypes(scID)%sc_rcut |
| 225 |
> |
cutValue = 2.0_dp * SCList%SCTypes(scID)%alpha |
| 226 |
|
end function getSCCut |
| 227 |
|
|
| 228 |
|
|
